diff --git a/.ci/aiida-version.json b/.ci/aiida-version.json index 8f18472e..35a8585a 100644 --- a/.ci/aiida-version.json +++ b/.ci/aiida-version.json @@ -1,6 +1,6 @@ { "schemaVersion": 1, "label": "AiiDA", - "message": "v1.6.5", + "message": "v2.0.1", "color": "brightgreen" } diff --git a/.github/aiida/profile.yaml b/.github/aiida/profile.yaml index 0313a75d..8da1aca0 100644 --- a/.github/aiida/profile.yaml +++ b/.github/aiida/profile.yaml @@ -18,3 +18,4 @@ broker_password: guest broker_host: 127.0.0.1 broker_port: 5672 broker_virtual_host: '' +test_profile: true \ No newline at end of file diff --git a/.github/workflows/ci_tests.yml b/.github/workflows/ci_tests.yml index c1465e6f..0438c9ed 100644 --- a/.github/workflows/ci_tests.yml +++ b/.github/workflows/ci_tests.yml @@ -175,7 +175,7 @@ jobs: - name: Load test data run: | if [ "${{ matrix.database }}" == "aiida" ]; then - verdi import --migration --non-interactive .github/aiida/optimade.aiida + verdi archive import --migration .github/aiida/optimade.aiida else .github/mongo/load_data.py fi @@ -246,7 +246,7 @@ jobs: run: .github/aiida/setup_aiida.sh - name: Load test data (AiiDA) - run: verdi import --migration --non-interactive .github/aiida/optimade.aiida + run: verdi archive import --migration .github/aiida/optimade.aiida - name: Build docker image run: docker-compose -f profiles/docker-compose-mongo.yml build --build-arg CONFIG_FILE=".github/mongo/ci_config.json" diff --git a/Dockerfile b/Dockerfile index 8355aac8..fe33543a 100644 --- a/Dockerfile +++ b/Dockerfile @@ -5,7 +5,7 @@ WORKDIR /app # Install specific optimade and aiida-core versions ARG OPTIMADE_TOOLS_VERSION=0.16.10 # FIXME when production version released -ARG AIIDA_VERSION=2.0.0b1 +ARG AIIDA_VERSION=2.0.1 # Copy repo contents COPY setup.py setup.json README.md requirements*.txt ./ diff --git a/aiida_optimade/cli/cmd_calc.py b/aiida_optimade/cli/cmd_calc.py index cc277e22..76c3b609 100644 --- a/aiida_optimade/cli/cmd_calc.py +++ b/aiida_optimade/cli/cmd_calc.py @@ -40,6 +40,8 @@ def calc(obj: dict, fields: Tuple[str], force_yes: bool, silent: bool): from aiida import load_profile from aiida.cmdline.utils import echo + echo.CMDLINE_LOGGER.setLevel("INFO") + try: profile: str = obj.get("profile").name except AttributeError: @@ -68,12 +70,12 @@ def calc(obj: dict, fields: Tuple[str], force_yes: bool, silent: bool): number_of_nodes = STRUCTURES.count(**query_kwargs) if number_of_nodes: if not silent: - echo.echo_report( + echo.echo_info( f"Field{'s' if len(fields) > 1 else ''} found for {number_of_nodes}" f" Node{'s' if number_of_nodes > 1 else ''}." ) if not silent: - echo.echo_report( + echo.echo_info( f"Total number of Nodes in profile {profile!r}: {STRUCTURES.count()}" ) @@ -110,7 +112,7 @@ def calc(obj: dict, fields: Tuple[str], force_yes: bool, silent: bool): del all_calculated_nodes if not silent: - echo.echo_report( + echo.echo_info( f"Done removing {', '.join(fields)} from {number_of_nodes} Node" f"{'s' if number_of_nodes > 1 else ''}." ) @@ -154,7 +156,7 @@ def calc(obj: dict, fields: Tuple[str], force_yes: bool, silent: bool): "AiiDA-OPTIMADE." ) else: - echo.echo_report( + echo.echo_info( "No StructureData and CifData Nodes found to calculate field" f"{'s' if len(fields) > 1 else ''} {', '.join(fields)} for {profile!r}." ) diff --git a/aiida_optimade/cli/cmd_init.py b/aiida_optimade/cli/cmd_init.py index 9495c69b..06180932 100644 --- a/aiida_optimade/cli/cmd_init.py +++ b/aiida_optimade/cli/cmd_init.py @@ -48,6 +48,10 @@ def init(obj: dict, force: bool, silent: bool, mongo: bool, filename: str): from aiida import load_profile from aiida.cmdline.utils import echo + # The default aiida.cmdline loglevel inherit from aiida loglevel is REPORT + # Here we use INFO loglevel for the operations + echo.CMDLINE_LOGGER.setLevel("INFO") + filename: Path = Path(filename) if filename else filename if mongo and filename: @@ -77,7 +81,7 @@ def init(obj: dict, force: bool, silent: bool, mongo: bool, filename: str): ) STRUCTURES_MONGO.collection.drop() if not silent: - echo.echo_report( + echo.echo_info( f"Done dropping {STRUCTURES_MONGO.collection.full_name!r} " "collection." ) @@ -90,7 +94,7 @@ def init(obj: dict, force: bool, silent: bool, mongo: bool, filename: str): number_of_nodes = STRUCTURES.count(**query_kwargs) if not silent: - echo.echo_report( + echo.echo_info( "Forcing re-calculation. About to remove OPTIMADE-specific " f"extras for {number_of_nodes} Nodes." ) @@ -111,13 +115,13 @@ def init(obj: dict, force: bool, silent: bool, mongo: bool, filename: str): del all_calculated_nodes if not silent: - echo.echo_report( + echo.echo_info( f"Done removing extra {extras_key!r} in {number_of_nodes} " "Nodes." ) if not silent: - echo.echo_report(f"Initializing {profile}.") + echo.echo_info(f"Initializing {profile}.") echo.echo_warning("This may take several minutes!") if filename: @@ -209,7 +213,7 @@ def init(obj: dict, force: bool, silent: bool, mongo: bool, filename: str): "documents have been initialized." ) else: - echo.echo_report( + echo.echo_info( "No new StructureData and CifData Nodes or MongoDB documents found to " f"initialize for {profile}." ) diff --git a/profiles/docker-compose-mongo.j2 b/profiles/docker-compose-mongo.j2 index dcdbf211..6071c725 100644 --- a/profiles/docker-compose-mongo.j2 +++ b/profiles/docker-compose-mongo.j2 @@ -10,8 +10,8 @@ services: context: .. dockerfile: Dockerfile args: - OPTIMADE_TOOLS_VERSION: 0.16.10 - AIIDA_VERSION: 1.6.5 + OPTIMADE_TOOLS_VERSION: 0.16.12 + AIIDA_VERSION: 2.0.1 CONFIG_FILE: aiida_optimade/config.json environment: AIIDA_PATH: /app diff --git a/profiles/docker-compose-mongo.yml b/profiles/docker-compose-mongo.yml index b58b6157..d98a9c0d 100644 --- a/profiles/docker-compose-mongo.yml +++ b/profiles/docker-compose-mongo.yml @@ -10,8 +10,8 @@ services: context: .. dockerfile: Dockerfile args: - OPTIMADE_TOOLS_VERSION: 0.16.10 - AIIDA_VERSION: 1.6.5 + OPTIMADE_TOOLS_VERSION: 0.16.12 + AIIDA_VERSION: 2.0.1 CONFIG_FILE: aiida_optimade/config.json environment: AIIDA_PATH: /app diff --git a/profiles/docker-compose.j2 b/profiles/docker-compose.j2 index 3a114cfe..045bef50 100644 --- a/profiles/docker-compose.j2 +++ b/profiles/docker-compose.j2 @@ -8,8 +8,8 @@ services: context: .. dockerfile: Dockerfile args: - OPTIMADE_TOOLS_VERSION: 0.16.10 - AIIDA_VERSION: 1.6.5 + OPTIMADE_TOOLS_VERSION: 0.16.12 + AIIDA_VERSION: 2.0.1 CONFIG_FILE: aiida_optimade/config.json environment: AIIDA_PATH: /app diff --git a/profiles/docker-compose.yml b/profiles/docker-compose.yml index e139cdaa..35352bb1 100644 --- a/profiles/docker-compose.yml +++ b/profiles/docker-compose.yml @@ -8,8 +8,8 @@ services: context: .. dockerfile: Dockerfile args: - OPTIMADE_TOOLS_VERSION: 0.16.10 - AIIDA_VERSION: 1.6.5 + OPTIMADE_TOOLS_VERSION: 0.16.12 + AIIDA_VERSION: 2.0.1 CONFIG_FILE: aiida_optimade/config.json environment: AIIDA_PATH: /app diff --git a/profiles/test_psql_dos.json b/profiles/test_psql_dos.json index 92516d7f..3493c415 100644 --- a/profiles/test_psql_dos.json +++ b/profiles/test_psql_dos.json @@ -29,7 +29,9 @@ "broker_virtual_host": "" } }, - "options": {} + "options": {}, + "test_profile": true, + "default_user_email": "aiida@localhost" } } } diff --git a/requirements.txt b/requirements.txt index 288d773d..1458315f 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,6 +1,6 @@ -aiida-core[atomic_tools]~=2.0.0b1 -optimade[mongo]~=0.16.10 -uvicorn~=0.17.4 +aiida-core[atomic_tools]~=2.0.1 +optimade[mongo]~=0.16.12 +uvicorn~=0.17.6 # Dependencies used directly in this package, but included through other dependencies: # aiida-core: diff --git a/test.ipynb b/test.ipynb deleted file mode 100644 index cdea5de1..00000000 --- a/test.ipynb +++ /dev/null @@ -1,619762 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 5, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "" - ] - }, - "execution_count": 5, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "from aiida import load_profile\n", - "\n", - "from aiida import orm\n", - "from aiida.tools.archive.imports import import_archive\n", - "\n", - "from aiida_optimade.cli import cmd_calc\n", - "from aiida_optimade.translators.entities import AiidaEntityTranslator\n", - "\n", - "from pathlib import Path\n", - "\n", - "load_profile('migrate')" - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "03/21/2022 12:10:14 PM <830544> aiida.export: [REPORT] Parameters\n", - "------------------------------- ---------------------------------\n", - "Archive initialized_structure_nodes.aiida\n", - "New Node Extras keep\n", - "Merge Node Extras (in database) (k)eep\n", - "Merge Node Extras (in archive) do (n)ot create\n", - "Merge Node Extras (in both) (l)eave existing\n", - "Merge Comments leave\n", - "Computer Authinfos exclude\n", - "\n", - "03/21/2022 12:10:14 PM <830544> aiida.export: [REPORT] Skipping 2 existing User(s)\n", - "03/21/2022 12:10:14 PM <830544> aiida.export: [REPORT] Adding 1 new user(s)\n", - "03/21/2022 12:10:14 PM <830544> aiida.export: [REPORT] Collecting Node(s) ...\n", - "03/21/2022 12:10:14 PM <830544> aiida.export: [REPORT] Adding 5 new node(s)\n", - "03/21/2022 12:10:14 PM <830544> aiida.export: [REPORT] Adding 1 new group(s)\n", - "03/21/2022 12:10:14 PM <830544> aiida.export: [REPORT] Adding 5 Node(s) to new Group(s)\n", - "03/21/2022 12:10:14 PM <830544> aiida.export: [REPORT] Created new import Group: PK=6, label=20220321-121014\n", - "03/21/2022 12:10:14 PM <830544> aiida.export: [REPORT] Checking keys against repository ...\n", - "03/21/2022 12:10:14 PM <830544> aiida.export: [REPORT] Committing transaction to database...\n" - ] - }, - { - "data": { - "text/plain": [ - "6" - ] - }, - "execution_count": 6, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "top_dir = Path('.')\n", - "archive = top_dir.joinpath(\"tests/cli/static/initialized_structure_nodes.aiida\")\n", - "import_archive(archive)" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "metadata": {}, - "outputs": [], - "source": [ - "fields = [\"elements\", \"chemical_formula_hill\"]\n", - "\n", - "extras_key = AiidaEntityTranslator.EXTRAS_KEY" - ] - }, - { - "cell_type": "code", - "execution_count": 9, - "metadata": {}, - "outputs": [], - "source": [ - "original_data = (\n", - " orm.QueryBuilder()\n", - " .append(\n", - " orm.StructureData,\n", - " filters={\n", - " f\"extras.{extras_key}\": {\"or\": [{\"has_key\": field} for field in fields]}\n", - " },\n", - " project=[\"*\", f\"extras.{extras_key}\"],\n", - " )\n", - " .all()\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "[[,\n", - " {'nsites': 46,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [9.012182],\n", - " 'name': 'Be',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Be',\n", - " 'chemical_symbols': ['Be']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Be', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-3',\n", - " '0x1.0b21642c8590bp-1',\n", - " '0x1.642c8590b2164p-3'],\n", - " 'lattice_vectors': [['0x1.158c692f6e829p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.158c692f6e829p+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.1c7e28240b780p+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Be',\n", - " 'Be',\n", - " 'Al',\n", - " 'Al',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Al2Be2Cl2Na8O24Si8',\n", - " 'cartesian_site_positions': [['0x1.649823331c1d5p+0',\n", - " '0x1.b64df79e76670p+0',\n", - " '0x1.a07f597c73182p+0'],\n", - " ['0x1.6eb271fc3589fp+2', '0x1.831fe7170c1c5p+2', '0x1.849dfe83283e1p+2'],\n", - " ['0x1.b64df79e76670p+0', '0x1.d1f2c99215fddp+2', '0x1.d0dc79e8fa2a0p+2'],\n", - " ['0x1.831fe7170c1c5p+2', '0x1.78ccc0c54ef68p+1', '0x1.68bca389dd63fp+1'],\n", - " ['0x1.d1f2c99215fddp+2', '0x1.bd8554773f6b7p+2', '0x1.a07f597c73182p+0'],\n", - " ['0x1.78ccc0c54ef68p+1', '0x1.4ff1d68fa1d1bp+1', '0x1.849dfe83283e1p+2'],\n", - " ['0x1.bd8554773f6b7p+2', '0x1.649823331c1d5p+0', '0x1.d0dc79e8fa2a0p+2'],\n", - " ['0x1.4ff1d68fa1d1bp+1', '0x1.6eb271fc3589fp+2', '0x1.68bca389dd63fp+1'],\n", - " ['0x0.0p+0', '0x1.158c692f6e829p+2', '0x1.1c7e28240b780p+1'],\n", - " ['0x1.158c692f6e829p+2', '0x0.0p+0', '0x1.aabd3c3611340p+2'],\n", - " ['0x0.0p+0', '0x1.158c692f6e829p+2', '0x1.aabd3c3611340p+2'],\n", - " ['0x1.158c692f6e829p+2', '0x0.0p+0', '0x1.1c7e28240b780p+1'],\n", - " ['0x1.b16b71e0647bap-4', '0x1.1a6eeeed806dfp+1', '0x1.196b9752c26fap+2'],\n", - " ['0x1.1c5216f6f0148p+2', '0x1.a2c3e0a62eb99p+2', '0x1.1af4dfbb66f3dp+3'],\n", - " ['0x1.1a6eeeed806dfp+1', '0x1.1229924badb9ap+3', '0x1.1f90b8f554806p+2'],\n", - " ['0x1.a2c3e0a62eb99p+2', '0x1.0ec6bb67ecf0ap+2', '0x1.894868a484375p-5'],\n", - " ['0x1.1229924badb9ap+3', '0x1.9de15ae81cce3p+2', '0x1.196b9752c26fap+2'],\n", - " ['0x1.0ec6bb67ecf0ap+2', '0x1.10a9e3715c974p+1', '0x1.1af4dfbb66f3dp+3'],\n", - " ['0x1.9de15ae81cce3p+2', '0x1.b16b71e0647bap-4', '0x1.1f90b8f554806p+2'],\n", - " ['0x1.10a9e3715c974p+1', '0x1.1c5216f6f0148p+2', '0x1.894868a484375p-5'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x1.158c692f6e829p+2', '0x1.158c692f6e829p+2', '0x1.1c7e28240b780p+2'],\n", - " ['0x1.4d47bc27f522cp+0', '0x1.334d3ab521794p+0', '0x1.fc54ec966bbccp+1'],\n", - " ['0x1.68de58396bcb4p+2', '0x1.625fb7dcb6e0ep+2', '0x1.0d544f37a0ab3p+3'],\n", - " ['0x1.334d3ab521794p+0', '0x1.d7c6e354dfbc8p+2', '0x1.3ad1d9fce111bp+2'],\n", - " ['0x1.625fb7dcb6e0ep+2', '0x1.8474f44ae273dp+1', '0x1.e53b1d8d599a5p-2'],\n", - " ['0x1.d7c6e354dfbc8p+2', '0x1.de4583b194a6ep+2', '0x1.fc54ec966bbccp+1'],\n", - " ['0x1.8474f44ae273dp+1', '0x1.917235044c489p+1', '0x1.0d544f37a0ab3p+3'],\n", - " ['0x1.de4583b194a6ep+2', '0x1.4d47bc27f522cp+0', '0x1.3ad1d9fce111bp+2'],\n", - " ['0x1.917235044c489p+1', '0x1.68de58396bcb4p+2', '0x1.e53b1d8d599a5p-2'],\n", - " ['0x1.7c76a513dc670p+1', '0x1.2433fa69a444bp-2', '0x1.72fa86437b7fdp+2'],\n", - " ['0x1.d3c7bbb95cb61p+2', '0x1.27cfa8d608c6ep+2', '0x1.59f1787dc01f4p+0'],\n", - " ['0x1.2433fa69a444bp-2', '0x1.6cdd7fd4eed1ap+2', '0x1.8c03940936e06p+1'],\n", - " ['0x1.27cfa8d608c6ep+2', '0x1.5d445a96013c5p+0', '0x1.e27ff228a6e83p+2'],\n", - " ['0x1.6cdd7fd4eed1ap+2', '0x1.0c6ac95c21607p+3', '0x1.72fa86437b7fdp+2'],\n", - " ['0x1.5d445a96013c5p+0', '0x1.03492988d43e5p+2', '0x1.59f1787dc01f4p+0'],\n", - 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" ['0x1.0e37140a480b2p+3', '0x1.583c5afa2199bp+1', '0x1.4e07f24d0de68p+2'],\n", - " ['0x1.018c7f19cca85p+3', '0x1.583c5afa2199bp+1', '0x1.8ff58486746f1p+2'],\n", - " ['0x1.46828d8c6c617p+1', '0x1.5be02f14c0816p+2', '0x1.5ae04de924e6fp+4'],\n", - " ['0x1.792ce14e59de7p+1', '0x1.5be02f14c0816p+2', '0x1.4a64e95acb485p+4']],\n", - " 'chemical_formula_reduced': 'C21Cl3H24N5NaO6',\n", - " 'chemical_formula_anonymous': 'A24B21C6D5E3F',\n", - " 'chemical_formula_descriptive': 'C76H76Cl12N20Na4O20{C0.50X0.50}16{H0.50X0.50}40{O0.50X0.50}4'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.5, 0.5],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.0000000000000p-2',\n", - " '0x1.0000000000000p-2'],\n", - " 'lattice_vectors': [['0x1.8c27525460aa6p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8c27525460aa6p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8c27525460aa6p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8c27525460aa6p+1', '0x1.8c27525460aa6p+1'],\n", - " ['0x1.8c27525460aa6p+1', '0x0.0p+0', '0x1.8c27525460aa6p+1'],\n", - " ['0x1.8c27525460aa6p+1', '0x1.8c27525460aa6p+1', '0x0.0p+0'],\n", - " ['0x1.8c27525460aa6p+1', '0x1.8c27525460aa6p+1', '0x1.8c27525460aa6p+1'],\n", - " ['0x1.8c27525460aa6p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8c27525460aa6p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8c27525460aa6p+1']],\n", - " 'chemical_formula_reduced': 'Cl2KNa',\n", - " 'chemical_formula_anonymous': 'A2BC',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.50Na0.50}4'}],\n", - " [,\n", - " {'nsites': 124,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [1.00794],\n", - " 'name': 'H',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'H',\n", - " 'chemical_symbols': ['H']},\n", - " {'mass': [12.0107],\n", - " 'name': 'C',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'C',\n", - " 'chemical_symbols': ['C']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['C', 'Cl', 'H', 'Na', 'O'],\n", - " 'nelements': 5,\n", - 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" ['0x1.8338710c7565dp+0', '0x1.4ff2e9f0138edp+3', '0x1.fe53a384d634bp+3']],\n", - " 'chemical_formula_reduced': 'C32Cl9H39INNaO7',\n", - " 'chemical_formula_anonymous': 'A39B32C9D7EFG',\n", - " 'chemical_formula_descriptive': 'C64H78Cl18I2N2Na2O14'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - " 'lattice_vectors': [['0x1.8051eb851eb85p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8051eb851eb85p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8051eb851eb85p+2']],\n", - 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" ['0x1.2b3027597fd8fp+1', '0x1.1eec0e4613e08p+4', '0x1.3de1dfd9e5476p+4']],\n", - " 'chemical_formula_reduced': 'C27Cl2Cu4H29N4NaO19',\n", - " 'chemical_formula_anonymous': 'A29B27C19D4E4F2G',\n", - " 'chemical_formula_descriptive': 'C216H232Cl8Cu32N32Na4O120{Cl0.40X0.60}8{Cl0.60X0.40}8{Na0.50X0.50}8{O0.40X0.60}32{O0.60X0.40}32'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Na'],\n", - " 'nelements': 2,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1', '0x1.0000000000000p-1'],\n", - " 'lattice_vectors': [['0x1.70816f0068db9p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.70816f0068db9p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.70816f0068db9p+2']],\n", - " 'species_at_sites': ['Na', 'Na', 'Na', 'Na', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Cl4Na4',\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.70816f0068db9p+1', '0x1.70816f0068db9p+1'],\n", - " ['0x1.70816f0068db9p+1', '0x0.0p+0', '0x1.70816f0068db9p+1'],\n", - " ['0x1.70816f0068db9p+1', '0x1.70816f0068db9p+1', '0x0.0p+0'],\n", - " ['0x1.70816f0068db9p+1', '0x1.70816f0068db9p+1', '0x1.70816f0068db9p+1'],\n", - " ['0x1.70816f0068db9p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.70816f0068db9p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.70816f0068db9p+1']],\n", - " 'chemical_formula_reduced': 'ClNa',\n", - " 'chemical_formula_anonymous': 'AB',\n", - " 'chemical_formula_descriptive': 'Cl4Na4'}],\n", - " [,\n", - " {'nsites': 204,\n", - " 'species': [{'mass': [22.98977],\n", - 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" 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - " 'lattice_vectors': [['0x1.8f126e978d4fep+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8f126e978d4fep+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8f126e978d4fep+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8f126e978d4fep+1', '0x1.8f126e978d4fep+1'],\n", - " ['0x1.8f126e978d4fep+1', '0x0.0p+0', '0x1.8f126e978d4fep+1'],\n", - " ['0x1.8f126e978d4fep+1', '0x1.8f126e978d4fep+1', '0x0.0p+0'],\n", - " ['0x1.8f126e978d4fep+1', '0x1.8f126e978d4fep+1', '0x1.8f126e978d4fep+1'],\n", - " ['0x1.8f126e978d4fep+1', '0x0.0p+0', '0x0.0p+0'],\n", - 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" ['0x0.0p+0', '0x0.0p+0', '0x1.8938ef34d6a16p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8938ef34d6a16p+1', '0x1.8938ef34d6a16p+1'],\n", - " ['0x1.8938ef34d6a16p+1', '0x0.0p+0', '0x1.8938ef34d6a16p+1'],\n", - " ['0x1.8938ef34d6a16p+1', '0x1.8938ef34d6a16p+1', '0x0.0p+0'],\n", - " ['0x1.8938ef34d6a16p+1', '0x1.8938ef34d6a16p+1', '0x1.8938ef34d6a16p+1'],\n", - " ['0x1.8938ef34d6a16p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8938ef34d6a16p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8938ef34d6a16p+1']],\n", - " 'chemical_formula_reduced': 'Cl4K3Na',\n", - " 'chemical_formula_anonymous': 'A5B4C',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.80Na0.20}4'}],\n", - " [,\n", - " {'nsites': 96,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNaX',\n", - " 'concentration': [0.05, 0.005, 0.945],\n", - " 'original_name': 'KNaX',\n", - " 'chemical_symbols': ['Na', 'K', 'vacancy']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX',\n", - " 'concentration': [0.2, 0.8],\n", - " 'original_name': 'NaX',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX1',\n", - " 'concentration': [0.39, 0.61],\n", - " 'original_name': 'NaX1',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': None,\n", - " 'name': 'CaMgX',\n", - " 'concentration': [0.905, 0.02, 0.075],\n", - " 'original_name': 'CaMgX',\n", - " 'chemical_symbols': ['Ca', 'Mg', 'vacancy']},\n", - " {'mass': None,\n", - " 'name': 'FeMg',\n", - " 'concentration': [0.09, 0.91],\n", - " 'original_name': 'FeMg',\n", - " 'chemical_symbols': ['Fe', 'Mg']},\n", - " {'mass': None,\n", - " 'name': 'AlFeMgTi',\n", - " 'concentration': [0.64, 0.09, 0.015, 0.255],\n", - " 'original_name': 'AlFeMgTi',\n", - " 'chemical_symbols': ['Mg', 'Fe', 'Ti', 'Al']},\n", - " {'mass': None,\n", - " 'name': 'AlFeMg',\n", - " 'concentration': [0.64, 0.27, 0.09],\n", - " 'original_name': 'AlFeMg',\n", - " 'chemical_symbols': ['Mg', 'Al', 'Fe']},\n", - " {'mass': None,\n", - " 'name': 'AlSi',\n", - " 'concentration': [0.55, 0.45],\n", - " 'original_name': 'AlSi',\n", - " 'chemical_symbols': ['Si', 'Al']},\n", - " {'mass': [55.845, 0.0],\n", - " 'name': 'FeX',\n", - " 'concentration': [0.075, 0.925],\n", - " 'original_name': 'FeX',\n", - " 'chemical_symbols': ['Fe', 'vacancy']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [1.00794, 0.0],\n", - " 'name': 'HX',\n", - " 'concentration': [0.97, 0.03],\n", - " 'original_name': 'HX',\n", - " 'chemical_symbols': ['H', 'vacancy']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']},\n", - " {'mass': None,\n", - 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" [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - " 'lattice_vectors': [['0x1.90a3d70a3d70ap+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.90a3d70a3d70ap+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.90a3d70a3d70ap+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - 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" 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'ClI',\n", - " 'concentration': [0.2, 0.8],\n", - " 'original_name': 'ClI',\n", - " 'chemical_symbols': ['Cl', 'I']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Cl', 'I', 'Na', 'O', 'Si'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0b21642c8590bp-3',\n", - " '0x1.1cf06ada2811dp-7',\n", - " '0x1.1cf06ada2811dp-5',\n", - " '0x1.642c8590b2164p-3',\n", - " '0x1.0b21642c8590bp-1',\n", - " '0x1.0b21642c8590bp-3'],\n", - " 'lattice_vectors': [['0x1.207e28240b780p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.207e28240b780p+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.207e28240b780p+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - 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" 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Cl', 'H', 'Na', 'O'],\n", - " 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.c71c71c71c71cp-4',\n", - " '0x1.c71c71c71c71cp-3',\n", - " '0x1.c71c71c71c71cp-4',\n", - " '0x1.1c71c71c71c72p-1'],\n", - " 'lattice_vectors': [['0x1.d1590315a8274p+3',\n", - " '0x0.0p+0',\n", - " '-0x1.5f0cab1c93fa7p+2'],\n", - " ['0x0.0p+0', '0x1.628db8bac710dp+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.6174bc6a7ef9ep+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - 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" 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-3',\n", - " '0x1.3333333333333p-2'],\n", - " 'lattice_vectors': [['0x1.76631f8a0902ep+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.76631f8a0902ep+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.76631f8a0902ep+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.76631f8a0902ep+1', '0x1.76631f8a0902ep+1'],\n", - " ['0x1.76631f8a0902ep+1', '0x0.0p+0', '0x1.76631f8a0902ep+1'],\n", - " ['0x1.76631f8a0902ep+1', '0x1.76631f8a0902ep+1', '0x0.0p+0'],\n", - " ['0x1.76631f8a0902ep+1', '0x1.76631f8a0902ep+1', '0x1.76631f8a0902ep+1'],\n", - " ['0x1.76631f8a0902ep+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.76631f8a0902ep+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.76631f8a0902ep+1']],\n", - " 'chemical_formula_reduced': 'Cl2KNa',\n", - " 'chemical_formula_anonymous': 'A2BC',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.40Na0.60}4'}],\n", - " [,\n", - " {'nsites': 486,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.033, 0.967],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX',\n", - " 'concentration': [0.5, 0.5],\n", - " 'original_name': 'NaX',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX1',\n", - " 'concentration': [0.52, 0.48],\n", - " 'original_name': 'NaX1',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX2',\n", - " 'concentration': [0.9, 0.1],\n", - " 'original_name': 'NaX2',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX3',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'NaX3',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': None,\n", - " 'name': 'NaSrX',\n", - " 'concentration': [0.05, 0.45, 0.5],\n", - " 'original_name': 'NaSrX',\n", - " 'chemical_symbols': ['Sr', 'Na', 'vacancy']},\n", - " {'mass': [87.62, 0.0],\n", - " 'name': 'SrX',\n", - " 'concentration': [0.1, 0.9],\n", - " 'original_name': 'SrX',\n", - " 'chemical_symbols': ['Sr', 'vacancy']},\n", - " {'mass': None,\n", - " 'name': 'CeNaX',\n", - " 'concentration': [0.397, 0.083, 0.52],\n", - " 'original_name': 'CeNaX',\n", - " 'chemical_symbols': ['Na', 'Ce', 'vacancy']},\n", - " {'mass': None,\n", - " 'name': 'CaCe',\n", - " 'concentration': [0.3, 0.7],\n", - " 'original_name': 'CaCe',\n", - " 'chemical_symbols': ['Ce', 'Ca']},\n", - " {'mass': None,\n", - " 'name': 'HfZrX',\n", - " 'concentration': [0.017, 0.133, 0.85],\n", - " 'original_name': 'HfZrX',\n", - " 'chemical_symbols': ['Hf', 'Zr', 'vacancy']},\n", - " {'mass': None,\n", - 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" 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 5,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0b21642c8590bp-3',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-3',\n", - " '0x1.0b21642c8590bp-1',\n", - " '0x1.0b21642c8590bp-3'],\n", - " 'lattice_vectors': [['0x1.1d415f45e0b4ep+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.1d415f45e0b4ep+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.1d415f45e0b4ep+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Al6Cl2Na8O24Si6',\n", - " 'cartesian_site_positions': [['0x1.98077e09d7558p+0',\n", - " '0x1.98077e09d7558p+0',\n", - " '0x1.98077e09d7558p+0'],\n", - " ['0x1.d480df094b946p+2', '0x1.98077e09d7558p+0', '0x1.d480df094b946p+2'],\n", - " ['0x1.83433ec8568a4p+2', '0x1.6e7eff86d5bf0p+1', '0x1.6e7eff86d5bf0p+1'],\n", - 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" 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-4',\n", - " '0x1.999999999999ap-2'],\n", - " 'lattice_vectors': [['0x1.725aee631f8a1p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.725aee631f8a1p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.725aee631f8a1p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.725aee631f8a1p+1', '0x1.725aee631f8a1p+1'],\n", - " ['0x1.725aee631f8a1p+1', '0x0.0p+0', '0x1.725aee631f8a1p+1'],\n", - " ['0x1.725aee631f8a1p+1', '0x1.725aee631f8a1p+1', '0x0.0p+0'],\n", - " ['0x1.725aee631f8a1p+1', '0x1.725aee631f8a1p+1', '0x1.725aee631f8a1p+1'],\n", - " ['0x1.725aee631f8a1p+1', '0x0.0p+0', '0x0.0p+0'],\n", - 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" 'chemical_formula_reduced': 'C21Cl3Co2H30N3NaO24',\n", - " 'chemical_formula_anonymous': 'A30B24C21D3E3F2G',\n", - " 'chemical_formula_descriptive': 'C42H60Cl6Co5N6Na2O44{O0.50X0.50}8'}],\n", - " [,\n", - " {'nsites': 82,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': None,\n", - " 'name': 'AlSi',\n", - " 'concentration': [0.75, 0.25],\n", - " 'original_name': 'AlSi',\n", - " 'chemical_symbols': ['Si', 'Al']},\n", - " {'mass': [35.453, 0.0],\n", - " 'name': 'ClX',\n", - " 'concentration': [0.98, 0.02],\n", - " 'original_name': 'ClX',\n", - " 'chemical_symbols': ['Cl', 'vacancy']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 5,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - 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" 'lattice_vectors': [['0x1.8044d013a92a3p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8044d013a92a3p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8044d013a92a3p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8044d013a92a3p+1', '0x1.8044d013a92a3p+1'],\n", - " ['0x1.8044d013a92a3p+1', '0x0.0p+0', '0x1.8044d013a92a3p+1'],\n", - " ['0x1.8044d013a92a3p+1', '0x1.8044d013a92a3p+1', '0x0.0p+0'],\n", - " ['0x1.8044d013a92a3p+1', '0x1.8044d013a92a3p+1', '0x1.8044d013a92a3p+1'],\n", - " ['0x1.8044d013a92a3p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8044d013a92a3p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8044d013a92a3p+1']],\n", - " 'chemical_formula_reduced': 'Cl2KNa',\n", - " 'chemical_formula_anonymous': 'A2BC',\n", - 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" ['0x1.8499a12d7a63ap+4', '0x1.2a5ead7a4c217p+3', '-0x1.d2b02585cfd3cp+2'],\n", - " ['0x1.9add4c71f148dp+3', '0x1.16ae9c14f402fp+2', '-0x1.5dfb6672cf5ecp+1'],\n", - " ['0x1.7d2dbd6bfd60dp+3', '0x1.16ae9c14f402fp+2', '0x1.4c06a6801d312p-2'],\n", - " ['0x1.8499a12d7a63ap+4', '0x1.3b01165581e7ap-1', '0x1.61f3b1846d9cep+2'],\n", - " ['0x1.daf8f05f3dcbbp-2', '0x1.3b01165581e7ap-1', '0x1.1b45acefa9d1cp+4'],\n", - " ['0x1.7d2dbd6bfd60dp+3', '0x1.656ee1aa547cep+2', '0x1.a4b220b91fb10p+3'],\n", - " ['0x1.9add4c71f148dp+3', '0x1.656ee1aa547cep+2', '0x1.42d311e86acf1p+3'],\n", - " ['0x0.0p+0', '0x1.b3bd29563a9f4p+2', '0x1.9a51eb851eb85p+2'],\n", - " ['0x1.8c0584eef7666p+3', '0x1.d6b9a9da597d5p+0', '-0x1.347a91a2cbc27p+0'],\n", - " ['0x0.0p+0', '0x1.90c0a8d21bc12p+1', '0x1.33bd70a3d70a4p+4'],\n", - " ['0x1.8c0584eef7666p+3', '0x1.033789a459104p+3', '0x1.73c29950c5400p+3']],\n", - " 'chemical_formula_reduced': 'C25Cl4FeH31NNaO4S4',\n", - " 'chemical_formula_anonymous': 'A31B25C4D4E4FGH',\n", - " 'chemical_formula_descriptive': 'C200H248Cl32Fe8N8Na8O28S32'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - " 'lattice_vectors': [['0x1.83765fd8adabap+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.83765fd8adabap+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.83765fd8adabap+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - 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" ['0x1.d557e8d23bf78p+3', '0x1.dcc2e1dbafccfp+3', '0x1.7c3048b9574f2p+4'],\n", - " ['-0x1.646e6b72eaae3p+2', '0x1.426c06052d1ffp+4', '0x1.b38c5db4bc09ep+5'],\n", - " ...],\n", - " 'chemical_formula_reduced': 'C72ClH64N3Ni6O17S6Tb',\n", - " 'chemical_formula_anonymous': 'A72B65C17D6E6F3GH',\n", - " 'chemical_formula_descriptive': 'C540H516N24Ni48O124S48Tb4{C0.66X0.34}48{Cl0.66X0.34}12{O0.33X0.67}36{Tb0.33X0.67}12'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - 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" {'mass': [10.811],\n", - " 'name': 'B',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'B',\n", - " 'chemical_symbols': ['B']},\n", - " {'mass': [1.00794],\n", - " 'name': 'H',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'H',\n", - " 'chemical_symbols': ['H']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['B', 'Cl', 'H', 'Na', 'O'],\n", - " 'nelements': 5,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.5555555555555p-4',\n", - " '0x1.5555555555555p-4',\n", - " '0x1.5555555555555p-2',\n", - " '0x1.5555555555555p-3',\n", - " '0x1.5555555555555p-2'],\n", - " 'lattice_vectors': [['0x1.d0a3d70a3d70ap+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.d0a3d70a3d70ap+2', '0x0.0p+0'],\n", - 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" {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-2',\n", - " '0x1.999999999999ap-4'],\n", - " 'lattice_vectors': [['0x1.901bda5119ce0p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.901bda5119ce0p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.901bda5119ce0p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.901bda5119ce0p+1', '0x1.901bda5119ce0p+1'],\n", - " ['0x1.901bda5119ce0p+1', '0x0.0p+0', '0x1.901bda5119ce0p+1'],\n", - 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" 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.1111111111111p-1',\n", - " '0x1.1111111111111p-4',\n", - " '0x1.999999999999ap-2'],\n", - " 'lattice_vectors': [['0x1.6746dc5d63886p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.6746dc5d63886p+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.6746dc5d63886p+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Mn',\n", - " 'Mn',\n", - " 'Mn',\n", - " 'Mn',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - 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" 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 5,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0b21642c8590bp-3',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-3',\n", - " '0x1.0b21642c8590bp-1',\n", - " '0x1.0b21642c8590bp-3'],\n", - " 'lattice_vectors': [['0x1.1eb549f94855ep+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.1eb549f94855ep+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.1eb549f94855ep+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - 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" 'name': 'AlSi1',\n", - " 'concentration': [0.02, 0.98],\n", - " 'original_name': 'AlSi1',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'CCl',\n", - " 'concentration': [0.24, 0.76],\n", - " 'original_name': 'CCl',\n", - " 'chemical_symbols': ['C', 'Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'C', 'Ca', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.440a032f8f21fp-4',\n", - " '0x1.5d867c3ece2a5p-8',\n", - " '0x1.c378607bca4c0p-6',\n", - " '0x1.14b5225c6336ep-6',\n", - " '0x1.f671529a485cdp-5',\n", - " '0x1.3e93e93e93e94p-1',\n", - " '0x1.801d208a5a912p-3'],\n", - " 'lattice_vectors': [['0x1.855a858793dd9p+3', '0x0.0p+0', '0x0.0p+0'],\n", - 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" ['0x1.0a9bf81d55ebcp+2', '0x1.e2443c721f388p+2', '0x1.9878a833bb436p+3']],\n", - " 'chemical_formula_reduced': 'C26ClCuH36N2NaO10',\n", - " 'chemical_formula_anonymous': 'A36B26C10D2EFG',\n", - " 'chemical_formula_descriptive': 'C52H72Cl2Cu2N4Na2O20'}],\n", - " [,\n", - " {'nsites': 82,\n", - " 'species': [{'mass': None,\n", - " 'name': 'CaKNaX',\n", - " 'concentration': [0.195, 0.0025, 0.715, 0.0875],\n", - " 'original_name': 'CaKNaX',\n", - " 'chemical_symbols': ['Na', 'K', 'Ca', 'vacancy']},\n", - " {'mass': None,\n", - " 'name': 'AlSi',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'AlSi',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': None,\n", - " 'name': 'AlSi1',\n", - " 'concentration': [0.1, 0.9],\n", - " 'original_name': 'AlSi1',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': None,\n", - " 'name': 'ClSX',\n", - " 'concentration': [0.02, 0.32, 0.66],\n", - " 'original_name': 'ClSX',\n", - " 'chemical_symbols': ['Cl', 'S', 'vacancy']},\n", - 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" 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-3',\n", - " '0x1.3333333333333p-2'],\n", - " 'lattice_vectors': [['0x1.83fcb923a29c7p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.83fcb923a29c7p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.83fcb923a29c7p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.83fcb923a29c7p+1', '0x1.83fcb923a29c7p+1'],\n", - 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" 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Ce', 'Cl', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.79cdf80d179cfp-3',\n", - " '0x1.5eaf57abd5eafp-1',\n", - " '0x1.0b74a94390b75p-3'],\n", - " 'lattice_vectors': [['0x1.e486594af4f0ep+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['-0x1.e486594af4f0ep+1', '0x1.a39c5c71546f5p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.1432ca57a786cp+2']],\n", - " 'species_at_sites': ['NaX',\n", - " 'NaX',\n", - " 'CeNa',\n", - " 'CeNa',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.1432ca57a786cp+1'],\n", - " ['0x0.0p+0', '0x1.17bd92f63847ep+2', '0x1.1432ca57a786cp+0'],\n", - 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" 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Al6Cl2Na8O24Si6',\n", - " 'cartesian_site_positions': [['0x1.afb3896b09748p+0',\n", - " '0x1.afb3896b09748p+0',\n", - " '0x1.afb3896b09748p+0'],\n", - " ['0x1.d5d5591e90751p+2', '0x1.afb3896b09748p+0', '0x1.d5d5591e90751p+2'],\n", - " ['0x1.8cce00176bc64p+2', '0x1.69e876c3ce17fp+1', '0x1.69e876c3ce17fp+1'],\n", - 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" 'chemical_formula_reduced': 'C42Cl3Cu3H75N12NaNiO27',\n", - " 'chemical_formula_anonymous': 'A75B42C27D12E3F3GH',\n", - " 'chemical_formula_descriptive': 'C168H300Cl4Cu12N48Na4Ni4O60{Cl0.67X0.33}12{O0.67X0.33}48{O0.80X0.20}20'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - " 'lattice_vectors': [['0x1.8f53f7ced9168p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8f53f7ced9168p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8f53f7ced9168p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8f53f7ced9168p+1', '0x1.8f53f7ced9168p+1'],\n", - " ['0x1.8f53f7ced9168p+1', '0x0.0p+0', '0x1.8f53f7ced9168p+1'],\n", - " ['0x1.8f53f7ced9168p+1', '0x1.8f53f7ced9168p+1', '0x0.0p+0'],\n", - " ['0x1.8f53f7ced9168p+1', '0x1.8f53f7ced9168p+1', '0x1.8f53f7ced9168p+1'],\n", - " ['0x1.8f53f7ced9168p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8f53f7ced9168p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8f53f7ced9168p+1']],\n", - " 'chemical_formula_reduced': 'Cl2KNa',\n", - " 'chemical_formula_anonymous': 'A2BC',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.60Na0.40}4'}],\n", - " [,\n", - " {'nsites': 136,\n", - " 'species': [{'mass': [63.546],\n", - " 'name': 'Cu',\n", - " 'concentration': [1.0],\n", - 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" ['0x1.f66eb18e82e52p+2', '0x1.40b55a7d273a4p+1', '0x1.e4dec01457a5ep+2']],\n", - " 'chemical_formula_reduced': 'C2ClKNa22O42S9',\n", - " 'chemical_formula_anonymous': 'A42B22C9D2EF',\n", - " 'chemical_formula_descriptive': 'C4Cl2K2Na44O84S18'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.2, 0.8],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-4',\n", - " '0x1.999999999999ap-2'],\n", - " 'lattice_vectors': [['0x1.728c154c985f0p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.728c154c985f0p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.728c154c985f0p+2']],\n", - 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" 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.6666666666666p-2',\n", - " '0x1.3333333333333p-3'],\n", - " 'lattice_vectors': [['0x1.9060aa64c2f83p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.9060aa64c2f83p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.9060aa64c2f83p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.9060aa64c2f83p+1', '0x1.9060aa64c2f83p+1'],\n", - 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" 'concentration': [1.0],\n", - " 'original_name': 'Ca',\n", - " 'chemical_symbols': ['Ca']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [32.065, 0.0],\n", - " 'name': 'SX',\n", - " 'concentration': [0.33333, 0.66667],\n", - " 'original_name': 'SX',\n", - " 'chemical_symbols': ['S', 'vacancy']},\n", - " {'mass': [35.453, 0.0],\n", - " 'name': 'ClX',\n", - " 'concentration': [0.05556, 0.94444],\n", - " 'original_name': 'ClX',\n", - " 'chemical_symbols': ['Cl', 'vacancy']},\n", - " {'mass': [35.453, 0.0],\n", - " 'name': 'ClX1',\n", - " 'concentration': [0.33333, 0.66667],\n", - " 'original_name': 'ClX1',\n", - " 'chemical_symbols': ['Cl', 'vacancy']},\n", - " {'mass': [15.9994, 0.0],\n", - " 'name': 'OX',\n", - " 'concentration': [0.16667, 0.83333],\n", - 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" 'name': 'KNa',\n", - " 'concentration': [0.1, 0.9],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-5',\n", - " '0x1.ccccccccccccdp-2'],\n", - " 'lattice_vectors': [['0x1.79ce075f6fd22p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.79ce075f6fd22p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.79ce075f6fd22p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - 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" 'name': 'AgNaX1',\n", - " 'concentration': [0.5, 0.49, 0.01],\n", - " 'original_name': 'AgNaX1',\n", - " 'chemical_symbols': ['Na', 'Ag', 'vacancy']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Ag', 'Cl', 'Na', 'Y'],\n", - " 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0874da5490875p-3',\n", - " '0x1.3381ec0313382p-1',\n", - " '0x1.5c822d9d15c82p-3',\n", - " '0x1.9a02900419a03p-4'],\n", - " 'lattice_vectors': [['0x1.ba8f5c28f5c29p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['-0x1.ba8f5c28f5c29p+1', '0x1.7f44a8ee9c394p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.28978d4fdf3b6p+4']],\n", - " 'species_at_sites': ['Y',\n", - " 'Y',\n", - " 'Y',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - 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" 'chemical_formula_anonymous': 'A22B19C9D2EFG',\n", - " 'chemical_formula_descriptive': 'C76H88Cl4N8Na4Ni4O20{O0.28X0.72}16{O0.72X0.28}16'}],\n", - " [,\n", - " {'nsites': 20,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [167.259],\n", - " 'name': 'Er',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Er',\n", - " 'chemical_symbols': ['Er']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Er', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.3333333333333p-1',\n", - " '0x1.999999999999ap-4',\n", - " '0x1.3333333333333p-2'],\n", - " 'lattice_vectors': [['0x1.b68c9b812699bp+2',\n", - " '0x0.0p+0',\n", - " '-0x1.87eab5eb210d8p-4'],\n", - 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" 'concentration': [1.0],\n", - " 'original_name': 'Eu',\n", - " 'chemical_symbols': ['Eu']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Eu', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.4b4b4b4b4b4b5p-1',\n", - " '0x1.aa3995beb4771p-3',\n", - " '0x1.28993d141e5bdp-3'],\n", - " 'lattice_vectors': [['0x1.9424dd2f1a9fcp+4', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.0f02de00d1b71p+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.f44d013a92a30p+2']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'EuNa',\n", - " 'EuNa',\n", - " 'EuNa',\n", - " 'EuNa',\n", - " 'EuNa',\n", - " 'EuNa',\n", - " 'EuNa',\n", - " 'EuNa',\n", - " 'Eu',\n", - " 'Eu',\n", - " 'Eu',\n", - " 'Eu',\n", - 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" 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Be', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-3',\n", - " '0x1.0b21642c8590bp-1',\n", - " '0x1.642c8590b2164p-3'],\n", - " 'lattice_vectors': [['0x1.163111f0c34c2p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.163111f0c34c2p+3', '0x0.0p+0'],\n", - 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" ['0x1.6741b96bcf8f8p+2', '0x1.271b1164928cfp-1', '0x1.9a855a9d5a6e6p+1'],\n", - " ['0x1.3b14741d559dcp+2', '0x1.db517c667a54dp+2', '0x1.3efa350fd7389p+0'],\n", - " ['0x1.271b1164928cfp-1', '0x1.8a40d4eb6e117p+1', '0x1.6cbfc7d698d37p+2'],\n", - " ['0x1.db517c667a54dp+2', '0x1.e29b5f8861f50p+1', '0x1.ea43e7e1503c8p+2'],\n", - " ['0x1.8a40d4eb6e117p+1', '0x1.03bf60da7a235p+3', '0x1.9a855a9d5a6e6p+1']],\n", - " 'chemical_formula_reduced': 'AlBeClNa4O12Si4',\n", - " 'chemical_formula_anonymous': 'A12B4C4DEF',\n", - " 'chemical_formula_descriptive': 'Al2Be2Cl2Na8O24Si8'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.2, 0.8],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-4',\n", - " '0x1.999999999999ap-2'],\n", - " 'lattice_vectors': [['0x1.7226809d49518p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7226809d49518p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.7226809d49518p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7226809d49518p+1', '0x1.7226809d49518p+1'],\n", - " ['0x1.7226809d49518p+1', '0x0.0p+0', '0x1.7226809d49518p+1'],\n", - " ['0x1.7226809d49518p+1', '0x1.7226809d49518p+1', '0x0.0p+0'],\n", - " ['0x1.7226809d49518p+1', '0x1.7226809d49518p+1', '0x1.7226809d49518p+1'],\n", - " ['0x1.7226809d49518p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7226809d49518p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.7226809d49518p+1']],\n", - " 'chemical_formula_reduced': 'Cl4KNa3',\n", - " 'chemical_formula_anonymous': 'A5B4C',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.20Na0.80}4'}],\n", - " [,\n", - " {'nsites': 72,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': None,\n", - " 'name': 'CaNa',\n", - " 'concentration': [0.8, 0.2],\n", - " 'original_name': 'CaNa',\n", - " 'chemical_symbols': ['Na', 'Ca']},\n", - " {'mass': [91.224],\n", - " 'name': 'Zr',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Zr',\n", - " 'chemical_symbols': ['Zr']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453, 0.0],\n", - " 'name': 'ClX',\n", - " 'concentration': [0.75, 0.25],\n", - " 'original_name': 'ClX',\n", - " 'chemical_symbols': ['Cl', 'vacancy']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']},\n", - " {'mass': [15.9994, 0.0],\n", - " 'name': 'OX',\n", - " 'concentration': [0.12, 0.88],\n", - " 'original_name': 'OX',\n", - " 'chemical_symbols': ['O', 'vacancy']},\n", - " {'mass': [15.9994, 0.0],\n", - " 'name': 'OX1',\n", - " 'concentration': [0.25, 0.75],\n", - " 'original_name': 'OX1',\n", - " 'chemical_symbols': ['O', 'vacancy']}],\n", - " 'elements': ['Ca', 'Cl', 'Na', 'O', 'Si', 'Zr'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.80266a3dd2fb9p-8',\n", - " '0x1.68240399f5cbdp-6',\n", - " '0x1.201ccfae5e3cap-3',\n", - " '0x1.31ab5defcb2dfp-1',\n", - " '0x1.68240399f5cbdp-3',\n", - " '0x1.e03004cd47ba7p-5'],\n", - " 'lattice_vectors': [['0x1.3d7d9129699f8p+3',\n", - " '0x0.0p+0',\n", - " '-0x1.10563d943dcd4p+2'],\n", - " ['0x0.0p+0', '0x1.cfc504816f007p+3', '0x0.0p+0'],\n", - 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" 'OX',\n", - " 'OX1',\n", - " 'OX1'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x1.5500fbd0aee42p+2',\n", - " '0x1.bd2e84d646a6bp+0',\n", - " '0x1.fb8e9ff735ce7p+1'],\n", - " ['0x1.5500fbd0aee42p+2', '0x1.6079634bdd56cp+2', '0x1.fb8e9ff735ce7p+1'],\n", - " ['0x1.25fa26822461fp+2', '0x1.1f8852db80551p+3', '-0x1.98ffd666b5266p+0'],\n", - " ['0x1.25fa26822461fp+2', '0x1.981f33e6a62b9p+3', '-0x1.98ffd666b5266p+0'],\n", - " ['0x1.3361b0763468dp+3', '0x1.b5d5ea2442f7cp+0', '-0x1.e733229ce6cc5p+1'],\n", - " ['0x1.3361b0763468dp+3', '0x1.624f89f85e427p+2', '-0x1.e733229ce6cc5p+1'],\n", - " ['0x1.437c1666a6c05p-2', '0x1.1e9d3f853fdf3p+3', '0x1.8b20ebb06103dp+2'],\n", - " ['0x1.437c1666a6cb9p-2', '0x1.990a473ce6a17p+3', '0x1.8b20ebb06103dp+2'],\n", - " ['0x1.de754b248d823p+2', '0x1.cfc504816f007p+1', '0x1.68982a90c0991p-2'],\n", - " ['0x1.390bae5c8b79cp+1', '0x1.5bd3c36113405p+3', '0x1.01fbaf71c32dcp+1'],\n", - 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" 'chemical_symbols': ['Na']},\n", - " {'mass': [65.38],\n", - " 'name': 'Zn',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Zn',\n", - " 'chemical_symbols': ['Zn']},\n", - " {'mass': [30.973761],\n", - " 'name': 'P',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'P',\n", - " 'chemical_symbols': ['P']},\n", - " {'mass': [1.00794],\n", - " 'name': 'H',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'H',\n", - " 'chemical_symbols': ['H']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Cl', 'H', 'Na', 'O', 'P', 'Zn'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.3b13b13b13b14p-4',\n", - " '0x1.3b13b13b13b14p-4',\n", - 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" 'original_name': 'CdNaX',\n", - " 'chemical_symbols': ['Cd', 'Na', 'vacancy']},\n", - " {'mass': [112.411],\n", - " 'name': 'Cd',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cd',\n", - " 'chemical_symbols': ['Cd']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Cd', 'Cl', 'Na', 'O'],\n", - " 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.9974e4f315367p-4',\n", - " '0x1.99a954bc649f8p-2',\n", - " '0x1.9974e4f315367p-3',\n", - " '0x1.333eff8d4b77ap-2'],\n", - " 'lattice_vectors': [['0x1.f8f5c28f5c28fp+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['-0x1.f8f5c28f5c28fp+1', '0x1.b54ee566e2000p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.a851eb851eb85p+4']],\n", - 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" 'chemical_formula_reduced': 'C15ClH13N6Na2O14U',\n", - " 'chemical_formula_anonymous': 'A15B14C13D6E2FG',\n", - " 'chemical_formula_descriptive': 'C60H52Cl4N24Na8O56U4'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - " 'lattice_vectors': [['0x1.846c226809d49p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.846c226809d49p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.846c226809d49p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - 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" 'elements': ['Ca', 'Cl', 'Mg', 'Na'],\n", - " 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.2f1a9fbe76c8cp-4',\n", - " '0x1.5555555555555p-1',\n", - " '0x1.2f1a9fbe76c8cp-5',\n", - " '0x1.c756b2dbd1944p-3'],\n", - " 'lattice_vectors': [['0x1.049ba5e353f7dp+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['-0x1.049ba5e353f7dp+1', '0x1.c362e459d78c1p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.051eb851eb852p+5']],\n", - " 'species_at_sites': ['CaMgNa',\n", - " 'CaMgNa',\n", - " 'CaMgNa',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x1.049ba5e353f7dp+1', '0x1.2cec983be5117p+0', '0x1.5c28f5c28f5c3p+3'],\n", - " ['0x0.0p+0', '0x1.2cec983be5117p+1', '0x1.5c28f5c28f5c3p+4'],\n", - " ['0x1.049ba5e353f7dp+1', '0x1.2cec983be5117p+0', '0x1.836072309f044p+0'],\n", - 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" 'name': 'CaX1',\n", - " 'concentration': [0.9, 0.1],\n", - " 'original_name': 'CaX1',\n", - " 'chemical_symbols': ['Ca', 'vacancy']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [32.065],\n", - " 'name': 'S',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'S',\n", - " 'chemical_symbols': ['S']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [35.453, 0.0],\n", - " 'name': 'ClX',\n", - " 'concentration': [0.9, 0.1],\n", - " 'original_name': 'ClX',\n", - " 'chemical_symbols': ['Cl', 'vacancy']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - 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" 'original_name': 'Zr',\n", - " 'chemical_symbols': ['Zr']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Cl', 'Na', 'O', 'Si', 'Zr'],\n", - " 'nelements': 5,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.e1e1e1e1e1e1ep-6',\n", - " '0x1.2d2d2d2d2d2d3p-3',\n", - " '0x1.2d2d2d2d2d2d3p-1',\n", - " '0x1.6969696969697p-3',\n", - " '0x1.e1e1e1e1e1e1ep-5'],\n", - " 'lattice_vectors': [['0x1.3d66c96ec34abp+3',\n", - " '0x0.0p+0',\n", - " '-0x1.0f0743a515e32p+2'],\n", - " ['0x0.0p+0', '0x1.cfbe76c8b4396p+3', '0x0.0p+0'],\n", - 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" 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Cl24Na6Ti9',\n", - " 'cartesian_site_positions': [['0x0.0p+0',\n", - " '0x0.0p+0',\n", - " '0x1.9b0796cd367f2p+1'],\n", - " ['0x1.bf6c8b4395810p+1', '0x1.0252038fb4a8cp+1', '0x1.3f6877ca838cep+3'],\n", - " ['0x0.0p+0', '0x1.0252038fb4afdp+2', '0x1.0c0784f0dcc40p+4'],\n", - " ['0x1.bf77ff807e3fap+1', '0x1.024b66a20be8bp+1', '0x1.a8cf023132a7fp+1'],\n", - " ['0x1.6e879d17d7feep-12', '0x1.024eb518e04fcp+2', '0x1.42da52a3828c8p+3'],\n", - " ['-0x1.bf611706acc27p+1', '0x1.8377b6e0baa42p+2', '0x1.0dc0725d5c492p+4'],\n", - " ['0x0.0p+0', '0x1.7109567ee92e0p+2', '0x0.0p+0'],\n", - " ['-0x1.7f8827814e494p+0', '0x1.95ecb43034da6p+1', '0x0.0p+0'],\n", - " ['0x1.7f8827814e494p+0', '0x1.95ecb43034da6p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.badd4bbcd1f8dp+0', '0x1.b14d242e6bda2p+2'],\n", - " ['0x1.ff50ef05dcb8dp+0', '0x1.4c1f5bdff4c19p+2', '0x1.b14d242e6bda2p+2'],\n", - " ['-0x1.ff50ef05dcb8dp+0', '0x1.4c1f5bdff4c19p+2', '0x1.b14d242e6bda2p+2'],\n", - 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" 'chemical_formula_descriptive': 'C32H76Cl2N4Na2O42Zn4'}],\n", - " [,\n", - " {'nsites': 90,\n", - " 'species': [{'mass': None,\n", - " 'name': 'CaNa',\n", - " 'concentration': [0.31, 0.69],\n", - " 'original_name': 'CaNa',\n", - " 'chemical_symbols': ['Ca', 'Na']},\n", - " {'mass': None,\n", - " 'name': 'AlSi',\n", - " 'concentration': [0.87, 0.13],\n", - " 'original_name': 'AlSi',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': None,\n", - " 'name': 'AlSi1',\n", - " 'concentration': [0.02, 0.98],\n", - " 'original_name': 'AlSi1',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'CCl',\n", - " 'concentration': [0.24, 0.76],\n", - " 'original_name': 'CCl',\n", - " 'chemical_symbols': ['C', 'Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'C', 'Ca', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.440a032f8f21fp-4',\n", - " '0x1.5d867c3ece2a5p-8',\n", - " '0x1.c378607bca4c0p-6',\n", - " '0x1.14b5225c6336ep-6',\n", - " '0x1.f671529a485cdp-5',\n", - " '0x1.3e93e93e93e94p-1',\n", - " '0x1.801d208a5a912p-3'],\n", - " 'lattice_vectors': [['0x1.84d4fdf3b645ap+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.84d4fdf3b645ap+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.e51eb851eb852p+2']],\n", - " 'species_at_sites': ['CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - 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" {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Be', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-3',\n", - " '0x1.0b21642c8590bp-1',\n", - " '0x1.642c8590b2164p-3'],\n", - " 'lattice_vectors': [['0x1.147ae147ae148p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.147ae147ae148p+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.1bef9db22d0e5p+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Be',\n", - " 'Be',\n", - " 'Al',\n", - " 'Al',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Al2Be2Cl2Na8O24Si8',\n", - " 'cartesian_site_positions': [['0x1.59b5e95b78ccap+0',\n", - " '0x1.b42cc2d6a9c56p+0',\n", - " '0x1.9cf4de63ce05bp+0'],\n", - " ['0x1.6ae85b9e8c47ap+2', '0x1.818611fd5885dp+2', '0x1.832cd54b208fcp+2'],\n", - " ['0x1.b42cc2d6a9c56p+0', '0x1.d28848387df5dp+2', '0x1.d0a203cb669b4p+2'],\n", - 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" 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': None,\n", - " 'name': 'AlSi1',\n", - " 'concentration': [0.02, 0.98],\n", - " 'original_name': 'AlSi1',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'CCl',\n", - " 'concentration': [0.76, 0.24],\n", - " 'original_name': 'CCl',\n", - " 'chemical_symbols': ['Cl', 'C']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'C', 'Ca', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.440a032f8f21fp-4',\n", - " '0x1.5d867c3ece2a5p-8',\n", - " '0x1.c378607bca4c0p-6',\n", - " '0x1.14b5225c6336ep-6',\n", - " '0x1.f671529a485cdp-5',\n", - " '0x1.3e93e93e93e94p-1',\n", - 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" 'chemical_formula_reduced': 'ClK4Na24O312P8Ti12W60',\n", - " 'chemical_formula_anonymous': 'A312B60C24D12E8F4G',\n", - " 'chemical_formula_descriptive': 'Cl2K8O532P16Ti24W120{Na0.50X0.50}96{O0.50X0.50}184'}],\n", - " [,\n", - " {'nsites': 104,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994, 0.0],\n", - " 'name': 'OX',\n", - " 'concentration': [0.167, 0.833],\n", - " 'original_name': 'OX',\n", - " 'chemical_symbols': ['O', 'vacancy']}],\n", - " 'elements': ['Cl', 'Na', 'O'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.54e0fae3067a1p-3',\n", - " '0x1.54e0fae3067a1p-3',\n", - " '0x1.558f828e7cc30p-1'],\n", - " 'lattice_vectors': [['0x1.c51eb851eb852p+2', '0x0.0p+0', '0x0.0p+0'],\n", - 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" {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'CCl',\n", - " 'concentration': [0.24, 0.76],\n", - " 'original_name': 'CCl',\n", - " 'chemical_symbols': ['C', 'Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'C', 'Ca', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.440a032f8f21fp-4',\n", - " '0x1.5d867c3ece2a5p-8',\n", - " '0x1.c378607bca4c0p-6',\n", - " '0x1.14b5225c6336ep-6',\n", - " '0x1.f671529a485cdp-5',\n", - " '0x1.3e93e93e93e94p-1',\n", - " '0x1.801d208a5a912p-3'],\n", - " 'lattice_vectors': [['0x1.82d288ce703b0p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.82d288ce703b0p+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.e52bd3c361134p+2']],\n", - 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" {'nsites': 46,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [9.012182],\n", - " 'name': 'Be',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Be',\n", - " 'chemical_symbols': ['Be']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Be', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 6,\n", - 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" 'lattice_vectors': [['0x1.89460aa64c2f8p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.89460aa64c2f8p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.89460aa64c2f8p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.89460aa64c2f8p+1', '0x1.89460aa64c2f8p+1'],\n", - " ['0x1.89460aa64c2f8p+1', '0x0.0p+0', '0x1.89460aa64c2f8p+1'],\n", - " ['0x1.89460aa64c2f8p+1', '0x1.89460aa64c2f8p+1', '0x0.0p+0'],\n", - " ['0x1.89460aa64c2f8p+1', '0x1.89460aa64c2f8p+1', '0x1.89460aa64c2f8p+1'],\n", - " ['0x1.89460aa64c2f8p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.89460aa64c2f8p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.89460aa64c2f8p+1']],\n", - " 'chemical_formula_reduced': 'Cl2KNa',\n", - " 'chemical_formula_anonymous': 'A2BC',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.50Na0.50}4'}],\n", - " [,\n", - " {'nsites': 46,\n", - " 'species': [{'mass': None,\n", - " 'name': 'FeNaX',\n", - " 'concentration': [0.94, 0.01, 0.05],\n", - " 'original_name': 'FeNaX',\n", - " 'chemical_symbols': ['Na', 'Fe', 'vacancy']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Cl', 'Fe', 'Na', 'O', 'Si'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - 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" ['0x1.3a82fc9f226f9p+0', '0x1.cd88509bf9c63p+3', '0x1.4a0fbdad7518bp+3'],\n", - " ...],\n", - " 'chemical_formula_reduced': 'C62ClH70N9Na3Ni4O12',\n", - " 'chemical_formula_anonymous': 'A70B62C12D9E4F3G',\n", - " 'chemical_formula_descriptive': 'C464H496Cl8N72Na24Ni32O88{C0.50X0.50}64{H0.50X0.50}128{O0.50X0.50}16'}],\n", - " [,\n", - " {'nsites': 20,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [88.90585],\n", - " 'name': 'Y',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Y',\n", - " 'chemical_symbols': ['Y']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Na', 'Y'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.3333333333333p-1',\n", - 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" 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-4',\n", - " '0x1.999999999999ap-2'],\n", - " 'lattice_vectors': [['0x1.715e9e1b089a0p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.715e9e1b089a0p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.715e9e1b089a0p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.715e9e1b089a0p+1', '0x1.715e9e1b089a0p+1'],\n", - " ['0x1.715e9e1b089a0p+1', '0x0.0p+0', '0x1.715e9e1b089a0p+1'],\n", - " ['0x1.715e9e1b089a0p+1', '0x1.715e9e1b089a0p+1', '0x0.0p+0'],\n", - 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" 'chemical_symbols': ['Na']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'BrCl',\n", - " 'concentration': [0.13, 0.87],\n", - " 'original_name': 'BrCl',\n", - " 'chemical_symbols': ['Cl', 'Br']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Br', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0b21642c8590bp-3',\n", - " '0x1.35df0dcd3ec69p-5',\n", - " '0x1.726bbe1b9a7d9p-8',\n", - " '0x1.642c8590b2164p-3',\n", - " '0x1.0b21642c8590bp-1',\n", - " '0x1.0b21642c8590bp-3'],\n", - 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" 'name': 'EuNa',\n", - " 'concentration': [0.627, 0.373],\n", - " 'original_name': 'EuNa',\n", - " 'chemical_symbols': ['Na', 'Eu']},\n", - " {'mass': [50.9415],\n", - " 'name': 'V',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'V',\n", - " 'chemical_symbols': ['V']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Eu', 'Na', 'V'],\n", - " 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.4ce65de0b5190p-1',\n", - " '0x1.4b1fd8f0935d2p-4',\n", - " '0x1.48e7b2c469324p-3',\n", - " '0x1.bbddd280f176ap-4'],\n", - " 'lattice_vectors': [['0x1.a6872c96e84b7p+2',\n", - " '0x0.0p+0',\n", - " '-0x1.4cce0b5b241ccp-3'],\n", - " ['0x0.0p+0', '0x1.ca1cac083126fp+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.2ee147ae147aep+3']],\n", - " 'species_at_sites': ['NaX',\n", - " 'NaX',\n", - " 'EuNa',\n", - " 'EuNa',\n", - " 'EuNa',\n", - " 'EuNa',\n", - " 'V',\n", - " 'V',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0',\n", - " '0x0.0p+0',\n", - " '0x1.2ee147ae147aep+2'],\n", - " ['0x1.a6872c96e8528p+1', '0x1.ca1cac083126fp+1', '-0x1.4cce0b5b24184p-4'],\n", - " ['0x1.ba22218d1daeep-3', '0x1.114388ebcc6c5p+2', '0x1.c44bc03fad130p+2'],\n", - " ['0x1.8ae50a7e16762p+1', '0x1.61a9973d9ec70p-1', '0x1.c324de9d23c9bp+2'],\n", - " ['0x1.98b61b8a7f5d5p+2', '0x1.71b24638c9753p+1', '0x1.1e20bd834583cp+1'],\n", - " ['0x1.c2294eafba20cp+1', '0x1.9de779207d4e1p+2', '0x1.206e80c858166p+1'],\n", - " ['0x1.a6872c96e8528p+1', '0x1.ca1cac083126fp+1', '0x1.29ae0f80a7edfp+2'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x1.7605952419316p+2', '0x1.bc8d48527f28dp+2', '0x1.c3e5f6d3d6cc1p+2'],\n", - " ['0x1.03c52dbe433c5p+2', '0x1.aefde49ccd2acp+1', '0x1.b92437ae20f6cp+2'],\n", - " ['0x1.840cbb9678c55p-1', '0x1.b1ec76b63fc29p-3', '0x1.1eec505af2119p+1'],\n", - " ['0x1.4583fdb14a1e5p+1', '0x1.e53b737395231p+1', '0x1.346fcea65dbc5p+1'],\n", - " ['0x1.509e9fd3b04bbp+0', '0x1.2d66ab04d0f52p+1', '0x1.4ed3fd452a536p+2'],\n", - " ['0x1.fc6fb95a20595p+0', '0x1.7bc1ab86810e0p+2', '0x1.1c4e50cbd3483p+3'],\n", - " ['0x1.525f84a1fc389p+2', '0x1.33695685c8ac5p+2', '0x1.048821bc25818p+2'],\n", - " ['0x1.276b3e4060352p+2', '0x1.396c0206c0638p+0', '0x1.abf7d69a94753p-2'],\n", - " ['0x1.111f42ea5a4f7p+0', '0x1.09c4e37459185p+1', '0x1.1dc72da9f86a0p+3'],\n", - " ['0x1.1df78b21bb1cbp+1', '0x1.69f0c7be451fap+2', '0x1.4be24388e008ap+2'],\n", - " ['0x1.623f5bdc51b7ap+2', '0x1.453a3a4e049acp+2', '0x1.7cdc3ad5efd50p-2'],\n", - " ['0x1.178b67060abd2p+2', '0x1.80af9127b01d4p+0', '0x1.0779db786fcc4p+2']],\n", - " 'chemical_formula_reduced': 'Cl12EuNa3V2',\n", - " 'chemical_formula_anonymous': 'A8B2CD',\n", - " 'chemical_formula_descriptive': 'Cl12V2{Eu0.37Na0.63}4{Na0.23X0.77}2'}],\n", - " [,\n", - " {'nsites': 24,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Al', 'Cl', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.5555555555555p-3',\n", - " '0x1.5555555555555p-1',\n", - " '0x1.5555555555555p-3'],\n", - " 'lattice_vectors': [['0x1.3c5a1cac08312p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.a77ced916872bp+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.4a4dd2f1a9fbep+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Al',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Al4Cl16Na4',\n", - " 'cartesian_site_positions': [['0x1.c363d801335bdp+2',\n", - " '0x1.07988afbc70b4p+1',\n", - " '0x1.ef01bcc39540ap+1'],\n", - " ['0x1.f1aa7e02e537ap+2', '0x1.23b0a81384ed1p+2', '0x1.20e758a9ba4e2p+3'],\n", - " ['0x1.0e1376aa56555p+1', '0x1.3fc8c52b42ceep+0', '0x1.9d1ac78189578p+2'],\n", - " ['0x1.6aa0c2adba0d0p+1', '0x1.578abc4697bf0p+2', '0x1.4b33d23f7d6e7p+0'],\n", - " ['0x1.4564b1f0d3674p+2', '0x1.5ec4428f9c95ap+0', '0x1.3dd69c99d4271p+3'],\n", - " ['0x1.37d4d209a2961p+3', '0x1.4fcbdced814d4p+2', '0x1.315f6641fe523p+2'],\n", - 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" 'concentration': [0.076, 0.114, 0.81],\n", - " 'original_name': 'KNaX1',\n", - " 'chemical_symbols': ['K', 'Na', 'vacancy']},\n", - " {'mass': None,\n", - " 'name': 'CaMn',\n", - " 'concentration': [0.025, 0.975],\n", - " 'original_name': 'CaMn',\n", - " 'chemical_symbols': ['Mn', 'Ca']},\n", - " {'mass': None,\n", - " 'name': 'FeMg',\n", - " 'concentration': [0.8, 0.2],\n", - " 'original_name': 'FeMg',\n", - " 'chemical_symbols': ['Fe', 'Mg']},\n", - " {'mass': None,\n", - " 'name': 'FeMg1',\n", - " 'concentration': [0.85, 0.15],\n", - " 'original_name': 'FeMg1',\n", - " 'chemical_symbols': ['Fe', 'Mg']},\n", - " {'mass': None,\n", - " 'name': 'AlSi',\n", - " 'concentration': [0.725, 0.275],\n", - " 'original_name': 'AlSi',\n", - " 'chemical_symbols': ['Si', 'Al']},\n", - " {'mass': [55.845],\n", - " 'name': 'Fe',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Fe',\n", - " 'chemical_symbols': ['Fe']},\n", - " {'mass': None,\n", - " 'name': 'AlSi1',\n", - " 'concentration': [0.15, 0.85],\n", - 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" {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Be', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-3',\n", - " '0x1.0b21642c8590bp-1',\n", - " '0x1.642c8590b2164p-3'],\n", - " 'lattice_vectors': [['0x1.16c61522a6f3fp+3', '0x0.0p+0', '0x0.0p+0'],\n", - 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" ['0x1.66da6b9fd6a33p+2', '0x1.b378f183657abp+3', '0x1.14276b9345a53p+3'],\n", - " ['0x1.6fdd50278875fp+2', '0x1.b5cd1922e6b4dp+3', '0x1.f564dd5fde030p+2'],\n", - " ['0x1.0f6489d9cd72ap+4', '0x1.20c33142982b0p+2', '0x1.babd52bdbfc81p+2']],\n", - " 'chemical_formula_reduced': 'C33Cl4H46Mo3NaO9',\n", - " 'chemical_formula_anonymous': 'A46B33C9D4E3F',\n", - " 'chemical_formula_descriptive': 'C264H368Cl32Mo24Na8O72'}],\n", - " [,\n", - " {'nsites': 20,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [95.96],\n", - " 'name': 'Mo',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Mo',\n", - " 'chemical_symbols': ['Mo']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Mo', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.3333333333333p-1',\n", - " '0x1.999999999999ap-4',\n", - " '0x1.3333333333333p-2'],\n", - " 'lattice_vectors': [['0x1.b7c1bda5119cep+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['-0x1.b7c1bda5119cep+1', '0x1.7cd72ef57ec4bp+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8819652bd3c36p+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Mo',\n", - " 'Mo',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Cl12Mo2Na6',\n", - " 'cartesian_site_positions': [['0x0.0p+0',\n", - " '0x1.fbc993f1fe650p+1',\n", - " '0x1.776551733a346p+3'],\n", - " ['0x0.0p+0', '0x1.fbc993f1fe650p+1', '0x1.a9818c9d06e17p+2'],\n", - " ['0x1.b7c1bda5119cep+1', '0x1.fbc993f1fe650p+0', '0x1.0b413b8998f08p-1'],\n", - 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" 'chemical_formula_reduced': 'C49Cl2H78NaO6',\n", - " 'chemical_formula_anonymous': 'A78B49C6D2E',\n", - " 'chemical_formula_descriptive': 'C392H624Cl16Na8O48'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.3, 0.7],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-3',\n", - " '0x1.6666666666666p-2'],\n", - " 'lattice_vectors': [['0x1.7f74bc6a7ef9ep+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7f74bc6a7ef9ep+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.7f74bc6a7ef9ep+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7f74bc6a7ef9ep+1', '0x1.7f74bc6a7ef9ep+1'],\n", - " ['0x1.7f74bc6a7ef9ep+1', '0x0.0p+0', '0x1.7f74bc6a7ef9ep+1'],\n", - " ['0x1.7f74bc6a7ef9ep+1', '0x1.7f74bc6a7ef9ep+1', '0x0.0p+0'],\n", - " ['0x1.7f74bc6a7ef9ep+1', '0x1.7f74bc6a7ef9ep+1', '0x1.7f74bc6a7ef9ep+1'],\n", - " ['0x1.7f74bc6a7ef9ep+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7f74bc6a7ef9ep+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.7f74bc6a7ef9ep+1']],\n", - " 'chemical_formula_reduced': 'Cl4KNa3',\n", - " 'chemical_formula_anonymous': 'A3B2C',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.30Na0.70}4'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - 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" ['0x1.67f091f8e65b4p+2', '0x1.03ccc453d76d9p+3', '0x1.ade039d187f28p+3'],\n", - " ['0x1.6a6bcad44f222p+3', '0x1.38474db1e4941p+3', '0x1.c41a0a2cd49f5p+3'],\n", - " ['0x1.71dd75668976ep+2', '0x1.146da3f263096p+1', '0x1.639d05b4cacd7p-2'],\n", - " ['0x1.e6a2436153ad0p+0', '0x1.6d851c09200f4p+1', '0x1.a486e43549380p+4'],\n", - " ['0x1.e67ce5aec5fbap+1', '0x1.22016fac3552ap+3', '0x1.9010a66b64272p+3'],\n", - " ['0x1.3012bb438d737p+3', '0x1.1a12a25986af0p+3', '0x1.e1e99d92f86abp+3'],\n", - " ['0x1.e68f94880cd45p+2', '0x1.8d405153da9dap+1', '0x1.4763dc9e510e6p+0']],\n", - " 'chemical_formula_reduced': 'C24Cl3Co2H51N8NaO19',\n", - " 'chemical_formula_anonymous': 'A51B24C19D8E3F2G',\n", - " 'chemical_formula_descriptive': 'C96H200Cl12Co8N32Na4O68{H0.33X0.67}8{O0.33X0.67}4{O0.50X0.50}16'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - 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" ['-0x1.de90bf28657ccp-2', '0x1.473df0c41f129p+3', '0x1.c4f6390311bc7p+3'],\n", - " ['0x1.66be69d5aa254p+3', '0x1.9de306b9b3315p+2', '0x1.ae39ba4750c84p+4'],\n", - " ['0x1.62b4e09af20f1p+3', '0x1.9d75a007167ebp+1', '0x1.b33e993d56ec1p+3'],\n", - " ['-0x1.5d5f97d16288fp-2', '0x1.aed20c1f33243p+3', '0x1.b7158a2a2e308p+4'],\n", - " ['0x1.56f14dbf0b80cp+2', '0x1.5930ca11d316dp+2', '0x1.4c5a9cea729abp+4'],\n", - " ['0x1.58a279f9c28f9p+2', '0x1.69970f180f34fp+3', '0x1.445a39de671d6p+4'],\n", - " ['0x1.db2768db9b5b0p+2', '0x1.28afc1e15d7cbp+2', '0x1.5bee21d5bfea2p+4'],\n", - " ['0x1.a8d8bdba656aap+1', '0x1.81d7933049fafp+3', '0x1.34c6b4f319cdfp+4'],\n", - " ['0x1.cc9d6eb3f93bep+2', '0x1.2a134fa5daa8bp+2', '0x1.35734b4b31b7ep+4'],\n", - " ['0x1.c5ecb209a9a8cp+1', '0x1.8125cc4e0b64fp+3', '0x1.5b418b7da8003p+4'],\n", - " ['0x1.a715fb0eb845cp+2', '0x1.ced1759cc57e1p+0', '0x1.bafc53211b27bp+3'],\n", - " ['0x1.087dccaa15ca8p+2', '0x1.dc55456d5ff7fp+3', '0x1.b336ad384c244p+4'],\n", - " ...],\n", - " 'chemical_formula_reduced': 'C160Ce2ClH180N12NaO104S16',\n", - " 'chemical_formula_anonymous': 'A180B160C104D16E12F2GH',\n", - " 'chemical_formula_descriptive': 'C320H360Ce4N24Na2O158S30{Cl0.50X0.50}4{O0.33X0.67}12{O0.40X0.60}2{O0.50X0.50}66{O0.60X0.40}2{O0.67X0.33}12{O0.75X0.25}4{S0.50X0.50}4'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - " 'lattice_vectors': [['0x1.82de00d1b7176p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.82de00d1b7176p+2', '0x0.0p+0'],\n", - 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" 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-3',\n", - " '0x1.3333333333333p-2'],\n", - " 'lattice_vectors': [['0x1.7de69ad42c3cap+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7de69ad42c3cap+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.7de69ad42c3cap+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7de69ad42c3cap+1', '0x1.7de69ad42c3cap+1'],\n", - " ['0x1.7de69ad42c3cap+1', '0x0.0p+0', '0x1.7de69ad42c3cap+1'],\n", - 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" 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Fe', 'K', 'Na'],\n", - " 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.1745d1745d174p-1',\n", - " '0x1.745d1745d1746p-4',\n", - " '0x1.1745d1745d174p-2',\n", - " '0x1.745d1745d1746p-4'],\n", - " 'lattice_vectors': [['0x1.810e560418937p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['-0x1.810e560418937p+2', '0x1.4d77e10f22641p+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.bb9db22d0e560p+3']],\n", - " 'species_at_sites': ['K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'K',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Fe',\n", - " 'Fe',\n", - " 'Fe',\n", - " 'Fe',\n", - 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" 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'ClS',\n", - " 'concentration': [0.82, 0.18],\n", - " 'original_name': 'ClS',\n", - " 'chemical_symbols': ['Cl', 'S']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']},\n", - " {'mass': [15.9994, 0.0],\n", - " 'name': 'OX',\n", - " 'concentration': [0.18, 0.82],\n", - " 'original_name': 'OX',\n", - " 'chemical_symbols': ['O', 'vacancy']}],\n", - " 'elements': ['Al', 'Ca', 'Cl', 'K', 'Na', 'O', 'S', 'Si'],\n", - " 'nelements': 8,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.694bd7bf33ca0p-4',\n", - " '0x1.694bd7bf33ca0p-6',\n", - " '0x1.420661affc12ap-6',\n", - " '0x1.f6ac4d8f95f7bp-9',\n", - " '0x1.1eae443be3874p-4',\n", - " '0x1.2f5efccf2801fp-1',\n", - " '0x1.1ac0eba0c45b5p-8',\n", - " '0x1.986bff04a9d94p-3'],\n", - 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" 'chemical_symbols': ['Na']},\n", - " {'mass': [92.90638],\n", - " 'name': 'Nb',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Nb',\n", - " 'chemical_symbols': ['Nb']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Na', 'Nb'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.8000000000000p-1',\n", - " '0x1.0000000000000p-3',\n", - " '0x1.0000000000000p-3'],\n", - " 'lattice_vectors': [['0x1.99708e33688a6p+2',\n", - " '0x0.0p+0',\n", - " '-0x1.494ee9cb5dcd2p-4'],\n", - " ['0x0.0p+0', '0x1.b666666666666p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.303126e978d50p+4']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Nb',\n", - " 'Nb',\n", - " 'Nb',\n", - " 'Nb',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Cl24Na4Nb4',\n", - " 'cartesian_site_positions': [['0x1.43d369e9bbee0p+2',\n", - " '0x1.0d0092ccf6be3p+1',\n", - " '0x1.2aa98fafba32fp+2'],\n", - " ['0x1.56749126b2717p+0', '0x1.61b37c99ae925p+2', '0x1.3093827c09ff2p+2'],\n", - " ['0x1.56749126b2717p+0', '0x1.2fe61cffeb075p+2', '0x1.c87ae8277dc68p+3'],\n", - " ['0x1.43d369e9bbee0p+2', '0x1.52cba732df506p+0', '0x1.c585eec155f20p+3'],\n", - " ['0x1.a41197df5ca04p+0', '0x1.7c44a6223e187p+0', '0x1.0e038ca5e2989p+1'],\n", - " ['0x1.306c283b91625p+2', '0x1.3a445cbbc2b95p+2', '0x1.d43b4bd8d2e5dp+2'],\n", - " ['0x1.306c283b91625p+2', '0x1.57553cddd6e05p+2', '0x1.0d27666af1223p+4'],\n", - 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" 'original_name': 'AlSi',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': None,\n", - " 'name': 'AlSi1',\n", - " 'concentration': [0.02, 0.98],\n", - " 'original_name': 'AlSi1',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'CCl',\n", - " 'concentration': [0.24, 0.76],\n", - " 'original_name': 'CCl',\n", - " 'chemical_symbols': ['C', 'Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'C', 'Ca', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.440a032f8f21fp-4',\n", - " '0x1.5d867c3ece2a5p-8',\n", - " '0x1.c378607bca4c0p-6',\n", - " '0x1.14b5225c6336ep-6',\n", - " '0x1.f671529a485cdp-5',\n", - 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" ['0x1.5073dc70aebecp+4', '0x1.1eaae16a939cbp+2', '0x1.ae1c2fe16f1b4p-1'],\n", - " ['0x1.5073dc70aebecp+4', '0x1.513f0045f6038p+2', '0x1.754c41f7f2148p+3'],\n", - " ['0x1.5ceb38c89e69ep+3', '0x1.1eaae16a939cbp+2', '0x1.754c41f7f2148p+3'],\n", - " ['0x1.4c4c12fe0985cp+3', '0x1.3ac9036996f27p+0', '0x1.4cf99d7acfa9fp+4'],\n", - " ['0x1.09f25ca94e428p-2', '0x1.028cbf6b9046ep+1', '0x1.4cf99d7acfa9fp+4'],\n", - " ['0x1.059641f644956p-2', '0x1.36e016ebffc2fp+1', '0x1.bbb08a76e6e73p+3'],\n", - " ['0x1.4c6ef3d3a1d32p+3', '0x1.a444a8d16ff4bp-1', '0x1.bbb08a76e6e73p+3'],\n", - " ['0x1.5cc857f3061c8p+3', '0x1.048135aa5bdeap+2', '0x1.29c7793b5540ap+4'],\n", - " ['0x1.50854cdb7ae58p+4', '0x1.6b68ac062dc18p+2', '0x1.29c7793b5540ap+4'],\n", - " ['0x1.50854cdb7ae58p+4', '0x1.048135aa5bdeap+2', '0x1.f248e6f99ebcfp+2'],\n", - " ['0x1.5cc857f3061c8p+3', '0x1.6b68ac062dc18p+2', '0x1.f248e6f99ebcfp+2'],\n", - " ['0x1.4c6ef3d3a1d32p+3', '0x1.36e016ebffc2fp+1', '0x1.85182df42f116p+1'],\n", - " ['0x1.059641f644956p-2', '0x1.a444a8d16ff4bp-1', '0x1.85182df42f116p+1'],\n", - " ['0x1.70ac91c3e2428p+1', '0x1.be3916f7e9303p-1', '0x1.357cf12216ab4p+3'],\n", - " ['0x1.f0e102e4b6ce6p+2', '0x1.3062fb6261741p+1', '0x1.357cf12216ab4p+3'],\n", - " ['0x1.b0c6ca544c887p+3', '0x1.682a1e415e9a1p+2', '0x1.276c6ebe23bcap+0'],\n", - " ['0x1.268613aad7af8p+4', '0x1.07bfc36f2b061p+2', '0x1.276c6ebe23bcap+0'],\n", - " ['0x1.268613aad7af8p+4', '0x1.682a1e415e9a1p+2', '0x1.7f580cd19f9a6p+3'],\n", - " ['0x1.b0c6ca544c887p+3', '0x1.07bfc36f2b061p+2', '0x1.7f580cd19f9a6p+3'],\n", - " ['0x1.f0e102e4b6ce6p+2', '0x1.be3916f7e9303p-1', '0x1.47f3b80df8e70p+4'],\n", - " ['0x1.70ac91c3e2428p+1', '0x1.3062fb6261741p+1', '0x1.47f3b80df8e70p+4'],\n", - " ['0x1.032272f18f23fp+1', '0x1.5e39375932a14p+0', '0x1.5a6a7ef9db22dp+3'],\n", - " ['0x1.13d30926f02edp+3', '0x1.e1a94ae784defp+0', '0x1.5a6a7ef9db22dp+3'],\n", - " ['0x1.9564429fb7c0dp+3', '0x1.4862f34a0f17dp+2', '0x0.0p+0'],\n", - " ['0x1.3437578522135p+4', '0x1.2786ee667a886p+2', '0x0.0p+0'],\n", - " ['0x1.3437578522135p+4', '0x1.4862f34a0f17dp+2', '0x1.5a6a7ef9db22dp+3'],\n", - " ['0x1.9564429fb7c0dp+3', '0x1.2786ee667a886p+2', '0x1.5a6a7ef9db22dp+3'],\n", - " ['0x1.13d30926f02edp+3', '0x1.5e39375932a14p+0', '0x0.0p+0'],\n", - " ['0x1.032272f18f23fp+1', '0x1.e1a94ae784defp+0', '0x0.0p+0'],\n", - " ['0x1.6d21bc126a65dp-1', '0x1.73da3dce97a82p+0', '0x1.5879dfbfee980p+3'],\n", - " ['0x1.3dc98a222d517p+3', '0x1.cc0844721fd81p+0', '0x1.5879dfbfee980p+3'],\n", - " ['0x1.6b6dc1a47a9e3p+3', '0x1.42fab1acb5d61p+2', '0x1.f09f39ec8aea4p-5'],\n", - " ['0x1.49329802c0a4ap+4', '0x1.2cef3003d3ca1p+2', '0x1.f09f39ec8aea4p-5'],\n", - " ['0x1.49329802c0a4ap+4', '0x1.42fab1acb5d61p+2', '0x1.5c5b1e33c7adbp+3'],\n", - " ['0x1.6b6dc1a47a9e3p+3', '0x1.2cef3003d3ca1p+2', '0x1.5c5b1e33c7adbp+3'],\n", - " ['0x1.3dc98a222d517p+3', '0x1.73da3dce97a82p+0', '0x1.59722f5ce4dd6p+4'],\n", - " ['0x1.6d21bc126a65dp-1', '0x1.cc0844721fd81p+0', '0x1.59722f5ce4dd6p+4'],\n", - " ['0x1.5cc857f305f87p-7', '0x1.e1d3e295b6e10p+0', '0x1.7c929711291d3p+3'],\n", - " ['0x1.544473cd57364p+3', '0x1.5e0e9fab009f3p+0', '0x1.7c929711291d3p+3'],\n", - " ['0x1.54f2d7f950b95p+3', '0x1.277c487aee07ep+2', '0x1.495672ee3425ap+4'],\n", - " ['0x1.54700cd855971p+4', '0x1.486d99359b985p+2', '0x1.495672ee3425ap+4'],\n", - " ['0x1.54700cd855971p+4', '0x1.277c487aee07ep+2', '0x1.384266e28d287p+3'],\n", - " ['0x1.54f2d7f950b95p+3', '0x1.486d99359b985p+2', '0x1.384266e28d287p+3'],\n", - " ['0x1.544473cd57364p+3', '0x1.e1d3e295b6e10p+0', '0x1.1140c0ba6fd2fp+0'],\n", - " ['0x1.5cc857f305f87p-7', '0x1.5e0e9fab009f3p+0', '0x1.1140c0ba6fd2fp+0'],\n", - " ['0x1.3d7b104196a34p+4', '0x1.0dc7bdd9bfcf6p+1', '0x1.7bcf7d15d5546p+3'],\n", - " ['0x1.82dcd126cea0ep+3', '0x1.2453068d37e17p+0', '0x1.7bcf7d15d5546p+3'],\n", - " ['0x1.265a7a9fd94ecp+3', '0x1.190d62337bd87p+2', '0x1.49b7ffebde0a1p+4'],\n", - " ['0x1.72095a1bd548ap+0', '0x1.56dc7f7d0dc7cp+2', '0x1.49b7ffebde0a1p+4'],\n", - " ['0x1.72095a1bd548ap+0', '0x1.190d62337bd87p+2', '0x1.390580dde0f14p+3'],\n", - " ['0x1.265a7a9fd94ecp+3', '0x1.56dc7f7d0dc7cp+2', '0x1.390580dde0f14p+3'],\n", - " ['0x1.82dcd126cea0ep+3', '0x1.0dc7bdd9bfcf6p+1', '0x1.0b27f0dfd18c5p+0'],\n", - 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" 'chemical_formula_reduced': 'C2H2MnN3O4',\n", - " 'chemical_formula_anonymous': 'A4B3C2D2E',\n", - " 'chemical_formula_descriptive': 'C96H104Mn44N120O158{H0.50X0.50}8'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Na'],\n", - " 'nelements': 2,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1', '0x1.0000000000000p-1'],\n", - " 'lattice_vectors': [['0x1.6994af4f0d845p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.6994af4f0d845p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.6994af4f0d845p+2']],\n", - " 'species_at_sites': ['Na', 'Na', 'Na', 'Na', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Cl4Na4',\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.6994af4f0d845p+1', '0x1.6994af4f0d845p+1'],\n", - " ['0x1.6994af4f0d845p+1', '0x0.0p+0', '0x1.6994af4f0d845p+1'],\n", - " ['0x1.6994af4f0d845p+1', '0x1.6994af4f0d845p+1', '0x0.0p+0'],\n", - " ['0x1.6994af4f0d845p+1', '0x1.6994af4f0d845p+1', '0x1.6994af4f0d845p+1'],\n", - " ['0x1.6994af4f0d845p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.6994af4f0d845p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.6994af4f0d845p+1']],\n", - " 'chemical_formula_reduced': 'ClNa',\n", - " 'chemical_formula_anonymous': 'AB',\n", - " 'chemical_formula_descriptive': 'Cl4Na4'}],\n", - " [,\n", - " {'nsites': 100,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [1.00794],\n", - " 'name': 'H',\n", - 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" ['0x1.ff724c7a85f52p+2', '0x1.20c49ba5e353fp+3', '-0x1.21e07293d75cdp-1'],\n", - " ['0x1.9407cfa97f33ep+2', '0x0.0p+0', '0x1.098839c441778p+1'],\n", - " ['0x1.8b7c6e75f5e4ep+0', '0x1.20c49ba5e353fp+3', '0x1.aaabd07c624bbp+1'],\n", - " ['0x1.082547e16ed88p+0', '0x0.0p+0', '0x1.c11553b2ceabep+1'],\n", - " ['0x1.733206045d69cp+2', '0x1.20c49ba5e353fp+3', '0x1.1ff1bcfaadd7bp+1'],\n", - " ['0x1.10240b0fd3dc2p+3', '0x0.0p+0', '-0x1.7b867f6d88ee7p-1'],\n", - " ['0x1.de3ec4274bfb0p+1', '0x1.20c49ba5e353fp+3', '0x1.0907db72fa572p-1']],\n", - " 'chemical_formula_reduced': 'AlCa4ClFH3KMg10NaO47Si16',\n", - " 'chemical_formula_anonymous': 'A1944B653C417D150E111F55G47H20I13J',\n", - " 'chemical_formula_descriptive': 'Mg10O44Si8{Al0.04Si0.96}8{Ca0.90Na0.10}4{Cl0.01F0.33O0.67}4{H0.67X0.33}4{K0.06Na0.09X0.85}8'}],\n", - " [,\n", - " {'nsites': 39,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [47.867],\n", - " 'name': 'Ti',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Ti',\n", - " 'chemical_symbols': ['Ti']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Na', 'Ti'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.3b13b13b13b14p-1',\n", - " '0x1.3b13b13b13b14p-3',\n", - " '0x1.d89d89d89d89ep-3'],\n", - " 'lattice_vectors': [['0x1.dbb98c7e28241p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['-0x1.dbb98c7e28241p+1', '0x1.9bfd610b08f10p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.3b89374bc6a7fp+4']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Ti',\n", - " 'Ti',\n", - " 'Ti',\n", - " 'Ti',\n", - " 'Ti',\n", - " 'Ti',\n", - " 'Ti',\n", - " 'Ti',\n", - " 'Ti',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Cl24Na6Ti9',\n", - " 'cartesian_site_positions': [['0x0.0p+0',\n", - " '0x0.0p+0',\n", - " '0x1.8e2175c680ad6p+1'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.09c50892f6924p+4'],\n", - " ['0x1.dbb98c7e28241p+1', '0x1.12a8eb5cb0a56p+1', '0x1.35e3d7a4249c8p+3'],\n", - " ['0x1.dbb98c7e28241p+1', '0x1.12a8eb5cb0a56p+1', '0x1.bb4c730391172p+1'],\n", - " ['0x0.0p+0', '0x1.12a8eb5cb09e5p+2', '0x1.041fa8eb547fcp+4'],\n", - " ['0x0.0p+0', '0x1.12a8eb5cb09e5p+2', '0x1.412e96f368a8dp+3'],\n", - " ['0x1.dbb98c7e28241p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['-0x1.dbb98c7e28241p+0', '0x1.9bfd610b08ea0p+1', '0x0.0p+0'],\n", - 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" 'chemical_formula_reduced': 'Cl4K3Na',\n", - " 'chemical_formula_anonymous': 'A5B4C',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.80Na0.20}4'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - " 'lattice_vectors': [['0x1.806594af4f0d8p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.806594af4f0d8p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.806594af4f0d8p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - 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" 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x1.dbd018dc9acb2p+2',\n", - " '0x1.9fa91e46e7f0fp+2',\n", - " '0x1.6e0201219322bp+2'],\n", - " ['0x1.9fa91e46e7f0fp+2', '0x1.55392108e42a3p+3', '0x1.69ee6e47b1448p+2'],\n", - " ['0x1.64831e5804cecp+2', '0x1.66e7ea3491ad1p+0', '0x1.ed721aa49c012p+0'],\n", - 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" 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Cl', 'H', 'Na', 'O'],\n", - " 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.3b13b13b13b14p-4',\n", - " '0x1.d89d89d89d89ep-2',\n", - " '0x1.3b13b13b13b14p-4',\n", - " '0x1.89d89d89d89d9p-2'],\n", - " 'lattice_vectors': [['0x1.85403b2955caap+2',\n", - " '0x0.0p+0',\n", - " '-0x1.b1216ebf2dce1p+1'],\n", - " ['-0x1.633d5191c8053p+1', '0x1.0c64661a81428p+3', '-0x1.74d5d65bce4f2p-2'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.604189374bc6ap+2']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'H',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Cl2H12Na2O10',\n", - " 'cartesian_site_positions': [['0x1.1949ca524f791p+1',\n", - " '0x1.a861b8623ac3ap+1',\n", - " '-0x1.c98fd5f0eb708p-2'],\n", - " ['0x1.1bf2b4dd284a2p+0', '0x1.4497f003e5234p+2', '0x1.19f8e3a20d621p+1'],\n", - " ['0x1.71eb428802bcdp+1', '0x1.5187aeb0b153dp+0', '0x1.a94adbd57e8b9p+1'],\n", - " ['0x1.aabf11c706a50p-2', '0x1.c466e088d6302p+2', '-0x1.9107e5e31d15dp+0'],\n", - " ['-0x1.2c784a8c9343cp-1', '0x1.cf75a9c23fb0ap+1', '0x1.06734609d1bc1p+2'],\n", - " ['0x1.f2613764086c4p+1', '0x1.310df753e2accp+2', '-0x1.2c1fa32fb3858p+1'],\n", - " ['0x1.af53d011c6f62p-5', '0x1.184f0d3f85973p+1', '0x1.27455b5561f9cp+0'],\n", - " ['0x1.a085d5809c7dcp+1', '0x1.8ca145953fc08p+2', '0x1.3490ece4fbe21p-1'],\n", - " ['-0x1.ef2f533b165cbp-4', '0x1.340f800c809a5p+2', '-0x1.1d981e002fc80p-1'],\n", - 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" ['0x1.70255db17ad0ap+2', '0x1.8270ef53af991p+3', '0x1.ec958a80ccef0p+1']],\n", - " 'chemical_formula_reduced': 'C30ClH36Mn3N6NaO19',\n", - " 'chemical_formula_anonymous': 'A36B30C19D6E3FG',\n", - " 'chemical_formula_descriptive': 'C60H72Cl2Mn6N12Na2O38'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.2, 0.8],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-4',\n", - " '0x1.999999999999ap-2'],\n", - " 'lattice_vectors': [['0x1.71a858793dd98p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.71a858793dd98p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.71a858793dd98p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.71a858793dd98p+1', '0x1.71a858793dd98p+1'],\n", - " ['0x1.71a858793dd98p+1', '0x0.0p+0', '0x1.71a858793dd98p+1'],\n", - " ['0x1.71a858793dd98p+1', '0x1.71a858793dd98p+1', '0x0.0p+0'],\n", - " ['0x1.71a858793dd98p+1', '0x1.71a858793dd98p+1', '0x1.71a858793dd98p+1'],\n", - " ['0x1.71a858793dd98p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.71a858793dd98p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.71a858793dd98p+1']],\n", - " 'chemical_formula_reduced': 'Cl4KNa3',\n", - " 'chemical_formula_anonymous': 'A5B4C',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.20Na0.80}4'}],\n", - " [,\n", - " {'nsites': 372,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - 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" ...],\n", - " 'chemical_formula_reduced': 'AuC288Cl4H480NaO241',\n", - " 'chemical_formula_anonymous': 'A480B288C241D4EF',\n", - " 'chemical_formula_descriptive': 'C288H480O240{Au0.50X0.50}2{Cl0.12X0.88}8{Cl0.38X0.62}8{Na0.12O0.12X0.75}8'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.8, 0.2],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-2',\n", - " '0x1.999999999999ap-4'],\n", - " 'lattice_vectors': [['0x1.84d844d013a93p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.84d844d013a93p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.84d844d013a93p+2']],\n", - 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" [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.8, 0.2],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-2',\n", - " '0x1.999999999999ap-4'],\n", - " 'lattice_vectors': [['0x1.93e425aee6320p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.93e425aee6320p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.93e425aee6320p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - 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" 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - " 'lattice_vectors': [['0x1.8276c8b439581p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8276c8b439581p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8276c8b439581p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8276c8b439581p+1', '0x1.8276c8b439581p+1'],\n", - " ['0x1.8276c8b439581p+1', '0x0.0p+0', '0x1.8276c8b439581p+1'],\n", - " ['0x1.8276c8b439581p+1', '0x1.8276c8b439581p+1', '0x0.0p+0'],\n", - " ['0x1.8276c8b439581p+1', '0x1.8276c8b439581p+1', '0x1.8276c8b439581p+1'],\n", - " ['0x1.8276c8b439581p+1', '0x0.0p+0', '0x0.0p+0'],\n", - 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" 'species_at_sites': ['Na', 'Na', 'Na', 'Na', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Cl4Na4',\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.6a617c1bda512p+1', '0x1.6a617c1bda512p+1'],\n", - " ['0x1.6a617c1bda512p+1', '0x0.0p+0', '0x1.6a617c1bda512p+1'],\n", - " ['0x1.6a617c1bda512p+1', '0x1.6a617c1bda512p+1', '0x0.0p+0'],\n", - " ['0x1.6a617c1bda512p+1', '0x1.6a617c1bda512p+1', '0x1.6a617c1bda512p+1'],\n", - " ['0x1.6a617c1bda512p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.6a617c1bda512p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.6a617c1bda512p+1']],\n", - " 'chemical_formula_reduced': 'ClNa',\n", - " 'chemical_formula_anonymous': 'AB',\n", - " 'chemical_formula_descriptive': 'Cl4Na4'}],\n", - " [,\n", - " {'nsites': 39,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [54.938045],\n", - " 'name': 'Mn',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Mn',\n", - " 'chemical_symbols': ['Mn']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Mn', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.3b13b13b13b14p-1',\n", - " '0x1.d89d89d89d89ep-3',\n", - " '0x1.3b13b13b13b14p-3'],\n", - " 'lattice_vectors': [['0x1.dd3404ea4a8c1p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['-0x1.dd3404ea4a8c1p+1', '0x1.9d4524e0d414bp+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.3974bc6a7ef9ep+4']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Mn',\n", - " 'Mn',\n", - " 'Mn',\n", - " 'Mn',\n", - " 'Mn',\n", - 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" 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.2, 0.8],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-4',\n", - " '0x1.999999999999ap-2'],\n", - " 'lattice_vectors': [['0x1.70ff972474539p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.70ff972474539p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.70ff972474539p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - 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" 'chemical_formula_reduced': 'C18ClH36N2NaO10',\n", - " 'chemical_formula_anonymous': 'A36B18C10D2EF',\n", - " 'chemical_formula_descriptive': 'Cl3N6Na3O18{C0.40X0.60}54{C0.60X0.40}54{H0.40X0.60}108{H0.60X0.40}108{O0.50X0.50}24'}],\n", - " [,\n", - " {'nsites': 74,\n", - " 'species': [{'mass': [39.0983, 0.0],\n", - " 'name': 'KX',\n", - " 'concentration': [0.333, 0.667],\n", - " 'original_name': 'KX',\n", - " 'chemical_symbols': ['K', 'vacancy']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX',\n", - " 'concentration': [0.333, 0.667],\n", - " 'original_name': 'NaX',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': [40.078],\n", - " 'name': 'Ca',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Ca',\n", - " 'chemical_symbols': ['Ca']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453, 0.0],\n", - " 'name': 'ClX',\n", - " 'concentration': [0.167, 0.833],\n", - " 'original_name': 'ClX',\n", - " 'chemical_symbols': ['Cl', 'vacancy']},\n", - " {'mass': [35.453, 0.0],\n", - " 'name': 'ClX1',\n", - " 'concentration': [0.333, 0.667],\n", - " 'original_name': 'ClX1',\n", - " 'chemical_symbols': ['Cl', 'vacancy']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Ca', 'Cl', 'K', 'Na', 'O', 'Si'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.00057637c51d7p-3',\n", - " '0x1.555c9d9fb17cap-5',\n", - " '0x1.55884f5dda686p-4',\n", - " '0x1.55053a235fa54p-5',\n", - " '0x1.55053a235fa54p-4',\n", - " '0x1.00057637c51d7p-1',\n", - " '0x1.00057637c51d7p-3'],\n", - " 'lattice_vectors': [['0x1.9c5a1cac08312p+3', '0x0.0p+0', '0x0.0p+0'],\n", - 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" [,\n", - " {'nsites': 46,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [1.00794],\n", - " 'name': 'H',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'H',\n", - " 'chemical_symbols': ['H']},\n", - " {'mass': [12.0107],\n", - " 'name': 'C',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'C',\n", - " 'chemical_symbols': ['C']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['C', 'Cl', 'H', 'Na', 'O'],\n", - " 'nelements': 5,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0b21642c8590bp-2',\n", - " '0x1.642c8590b2164p-4',\n", - 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" 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'C12H12Cl4Na4O14',\n", - " 'cartesian_site_positions': [['0x1.5be61df1aefa5p+1',\n", - " '0x1.17cc25ecc4154p+2',\n", - " '-0x1.4df2fd702273fp-1'],\n", - " ['0x1.4146a23df8d26p+2', '0x1.161f3cb118bdcp+1', '0x1.f207b39b15541p+2'],\n", - " ['0x1.01aa6919fd640p+2', '0x1.4d08cc1b28179p+2', '0x1.3d8db7eddb0e9p+1'],\n", - " ['0x1.db1e9039a5d71p+1', '0x1.574be0a8a1725p+0', '0x1.298277f6237efp+2'],\n", - " ['0x1.6506878eea486p+1', '0x1.6fc1faa966e03p+1', '0x1.d033a715bcc6ep+0'],\n", - " ['0x1.3cb66d6f5b2b6p+2', '0x1.d5f58de13a081p+1', '0x1.543c6a27a1d48p+2'],\n", - " ['0x1.f9a835da4c5b8p+1', '0x1.69e4ca588f389p+1', '0x1.33cc5cb7aa8f3p+0'],\n", - " ['0x1.e4cb2c935443ap+1', '0x1.dbd2be3211afbp+1', '0x1.7b563cbf26627p+2'],\n", - " ['0x1.eb538b398f7a4p+1', '0x1.4f16369dd9f68p-2', '0x1.760a00a870178p-1'],\n", - " ['0x1.f31fd7341124ep+1', '0x1.8dea60db72d57p+2', '0x1.998813d803008p+2'],\n", - " ['0x1.55bd7872a3bd9p+1', '0x1.ba508588af155p-3', '0x1.5518195e523e6p+0'],\n", - 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" {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-4',\n", - " '0x1.999999999999ap-2'],\n", - " 'lattice_vectors': [['0x1.6d41205bc01a3p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.6d41205bc01a3p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.6d41205bc01a3p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.6d41205bc01a3p+1', '0x1.6d41205bc01a3p+1'],\n", - " ['0x1.6d41205bc01a3p+1', '0x0.0p+0', '0x1.6d41205bc01a3p+1'],\n", - 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" 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Cl', 'Na', 'O', 'Pr'],\n", - " 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0f0f0f0f0f0f1p-1',\n", - " '0x1.e1e1e1e1e1e1ep-4',\n", - " '0x1.e1e1e1e1e1e1ep-4',\n", - " '0x1.e1e1e1e1e1e1ep-3'],\n", - " 'lattice_vectors': [['0x1.f2605b5fb2858p+2',\n", - " '0x0.0p+0',\n", - " '-0x1.2770dcad8f278p+1'],\n", - " ['0x0.0p+0', '0x1.6ae978d4fdf3bp+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.2c083126e978dp+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Pr',\n", - " 'Pr',\n", - " 'Pr',\n", - " 'Pr',\n", - " 'Pr',\n", - " 'Pr',\n", - " 'Pr',\n", - " 'Pr',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Cl18Na4O4Pr8',\n", - " 'cartesian_site_positions': [['0x1.bac1f1548161ep+0',\n", - " '0x1.69607b5abf3e4p+3',\n", - " '0x1.c5732f92b4affp+1'],\n", - " ['0x1.83afdf0a92260p+2', '0x1.67d77de08088dp+2', '0x1.c33cb85b61fddp+1'],\n", - " ['0x1.83afdf0a92260p+2', '0x1.88fd7a3eb5696p-5', '0x1.c33cb85b61fddp+1'],\n", - " ['0x1.bac1f1548161ep+0', '0x1.6dfb73c97b5eap+2', '0x1.c5732f92b4affp+1'],\n", - " ['0x1.156801378b9adp+1', '0x1.05019d8ef19ffp-1', '0x1.08f4547e24578p+3'],\n", - " ['0x1.67ac5ac3ecb11p+2', '0x1.8b89ac86dc27bp+2', '-0x1.3642d414f5449p+0'],\n", - " ['0x1.67ac5ac3ecb11p+2', '0x1.5a995efc0ed9bp+3', '-0x1.3642d414f5449p+0'],\n", - " ['0x1.156801378b9adp+1', '0x1.4a4945231fbfcp+2', '0x1.08f4547e24578p+3'],\n", - 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" 'chemical_formula_reduced': 'ClNaO3',\n", - " 'chemical_formula_anonymous': 'A3BC',\n", - " 'chemical_formula_descriptive': 'Cl4Na4O12'}],\n", - " [,\n", - " {'nsites': 683,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX',\n", - " 'concentration': [0.6681, 0.3319],\n", - " 'original_name': 'NaX',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': [54.938045],\n", - " 'name': 'Mn',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Mn',\n", - " 'chemical_symbols': ['Mn']},\n", - " {'mass': [54.938045, 0.0],\n", - " 'name': 'MnX',\n", - " 'concentration': [0.254, 0.746],\n", - " 'original_name': 'MnX',\n", - " 'chemical_symbols': ['Mn', 'vacancy']},\n", - " {'mass': [54.938045, 0.0],\n", - " 'name': 'MnX1',\n", - " 'concentration': [0.746, 0.254],\n", - " 'original_name': 'MnX1',\n", - " 'chemical_symbols': ['Mn', 'vacancy']},\n", - 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" [,\n", - " {'nsites': 46,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [9.012182],\n", - " 'name': 'Be',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Be',\n", - " 'chemical_symbols': ['Be']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Be', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-3',\n", - " '0x1.0b21642c8590bp-1',\n", - " '0x1.642c8590b2164p-3'],\n", - " 'lattice_vectors': [['0x1.1407f23cc8de3p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.1407f23cc8de3p+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.1b67a0f9096bcp+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Be',\n", - " 'Be',\n", - " 'Al',\n", - " 'Al',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - 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" {'mass': None,\n", - " 'name': 'AlSi1',\n", - " 'concentration': [0.02, 0.98],\n", - " 'original_name': 'AlSi1',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'CCl',\n", - " 'concentration': [0.24, 0.76],\n", - " 'original_name': 'CCl',\n", - " 'chemical_symbols': ['C', 'Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'C', 'Ca', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.440a032f8f21fp-4',\n", - " '0x1.5d867c3ece2a5p-8',\n", - " '0x1.c378607bca4c0p-6',\n", - " '0x1.14b5225c6336ep-6',\n", - " '0x1.f671529a485cdp-5',\n", - " '0x1.3e93e93e93e94p-1',\n", - " '0x1.801d208a5a912p-3'],\n", - 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" [,\n", - " {'nsites': 68,\n", - " 'species': [{'mass': [132.9054519],\n", - " 'name': 'Cs',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cs',\n", - " 'chemical_symbols': ['Cs']},\n", - " {'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [102.9055],\n", - " 'name': 'Rh',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Rh',\n", - " 'chemical_symbols': ['Rh']},\n", - " {'mass': [12.0107],\n", - " 'name': 'C',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'C',\n", - " 'chemical_symbols': ['C']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['C', 'Cl', 'Cs', 'Na', 'O', 'Rh'],\n", - " 'nelements': 6,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.e1e1e1e1e1e1ep-4',\n", - " '0x1.e1e1e1e1e1e1ep-5',\n", - " '0x1.e1e1e1e1e1e1ep-4',\n", - " '0x1.e1e1e1e1e1e1ep-5',\n", - " '0x1.2d2d2d2d2d2d3p-1',\n", - " '0x1.e1e1e1e1e1e1ep-5'],\n", - " 'lattice_vectors': [['0x1.2a3968f8eca2bp+3',\n", - " '0x0.0p+0',\n", - " '-0x1.8322abc2e957ap+1'],\n", - " ['0x0.0p+0', '0x1.58189374bc6a8p+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.9cfdf3b645a1dp+3']],\n", - " 'species_at_sites': ['Cs',\n", - " 'Cs',\n", - " 'Cs',\n", - " 'Cs',\n", - " 'Cs',\n", - " 'Cs',\n", - " 'Cs',\n", - " 'Cs',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Rh',\n", - " 'Rh',\n", - " 'Rh',\n", - " 'Rh',\n", - " 'C',\n", - " 'C',\n", - " 'C',\n", - " 'C',\n", - " 'C',\n", - " 'C',\n", - " 'C',\n", - " 'C',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - 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" ['0x1.22a868d4d5afdp+3', '0x1.f8892832783f5p+3', '0x1.646e75ff609ddp+4']],\n", - " 'chemical_formula_reduced': 'ClCo8Na2O88Si2W12',\n", - " 'chemical_formula_anonymous': 'A88B12C8D2E2F',\n", - " 'chemical_formula_descriptive': 'Cl4Co30Na4O340Si6W48{Na0.50X0.50}4{O0.50X0.50}24'}],\n", - " [,\n", - " {'nsites': 10,\n", - " 'species': [{'mass': None,\n", - " 'name': 'BiNa',\n", - " 'concentration': [0.25, 0.75],\n", - " 'original_name': 'BiNa',\n", - " 'chemical_symbols': ['Na', 'Bi']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Bi', 'Cl', 'Na', 'O'],\n", - " 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3',\n", - " '0x1.999999999999ap-4',\n", - " '0x1.999999999999ap-2'],\n", - " 'lattice_vectors': [['0x1.f04189374bc6ap+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.f04189374bc6ap+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8428f5c28f5c3p+3']],\n", - " 'species_at_sites': ['BiNa',\n", - " 'BiNa',\n", - " 'BiNa',\n", - " 'BiNa',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0',\n", - " '0x0.0p+0',\n", - " '0x1.e78769ec2ce46p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.4738088509bfap+3'],\n", - " ['0x1.f04189374bc6ap+0', '0x1.f04189374bc6ap+0', '0x1.fe0ad03d9a954p+2'],\n", - " ['0x1.f04189374bc6ap+0', '0x1.f04189374bc6ap+0', '0x1.0a471b4784231p+2'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8428f5c28f5c3p+2'],\n", - " ['0x1.f04189374bc6ap+0', '0x1.f04189374bc6ap+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.f04189374bc6ap+0', '0x1.8428f5c28f5c3p+1'],\n", - 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" 'chemical_formula_descriptive': 'C38H98Cl2Cu4N12O26P6{C0.49X0.51}18{C0.51X0.49}18{H0.49X0.51}38{H0.51X0.49}38{N0.49X0.51}4{N0.51X0.49}4{Na0.25X0.75}2{Na0.75X0.25}2{O0.30X0.70}4{O0.40X0.60}4{O0.49X0.51}8{O0.50X0.50}4{O0.51X0.49}8{O0.60X0.40}2{P0.49X0.51}2{P0.51X0.49}2'}],\n", - " [,\n", - " {'nsites': 46,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [9.012182],\n", - " 'name': 'Be',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Be',\n", - " 'chemical_symbols': ['Be']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - 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" 'chemical_formula_descriptive': 'Al6Ca2O24Si6{Cl0.04X0.96}6{Cl0.33X0.67}6{K0.33Na0.17X0.50}6{Na0.50X0.50}6{O0.22X0.78}16{S0.44X0.56}2'}],\n", - " [,\n", - " {'nsites': 104,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.95, 0.05],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': None,\n", - " 'name': 'KNaX',\n", - " 'concentration': [0.425, 0.075, 0.5],\n", - " 'original_name': 'KNaX',\n", - " 'chemical_symbols': ['K', 'Na', 'vacancy']},\n", - " {'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [47.867],\n", - " 'name': 'Ti',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Ti',\n", - " 'chemical_symbols': ['Ti']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Cl', 'K', 'Na', 'O', 'Si', 'Ti'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.47ae147ae147bp-5',\n", - " '0x1.eb851eb851eb8p-5',\n", - " '0x1.c28f5c28f5c29p-4',\n", - " '0x1.1eb851eb851ecp-4',\n", - " '0x1.0a3d70a3d70a4p-1',\n", - " '0x1.47ae147ae147bp-3',\n", - " '0x1.47ae147ae147bp-5'],\n", - " 'lattice_vectors': [['0x1.4137d2d933fd9p+3',\n", - " '0x0.0p+0',\n", - " '-0x1.6739ee46aa062p+1'],\n", - " ['0x0.0p+0', '0x1.0553f7ced9168p+4', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.251eb851eb852p+3']],\n", - 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" 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-5',\n", - " '0x1.ccccccccccccdp-2'],\n", - " 'lattice_vectors': [['0x1.6db71758e2196p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.6db71758e2196p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.6db71758e2196p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.6db71758e2196p+1', '0x1.6db71758e2196p+1'],\n", - " ['0x1.6db71758e2196p+1', '0x0.0p+0', '0x1.6db71758e2196p+1'],\n", - " ['0x1.6db71758e2196p+1', '0x1.6db71758e2196p+1', '0x0.0p+0'],\n", - 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" 'lattice_vectors': [['0x1.7914e3bcd35a8p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7914e3bcd35a8p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.7914e3bcd35a8p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7914e3bcd35a8p+1', '0x1.7914e3bcd35a8p+1'],\n", - " ['0x1.7914e3bcd35a8p+1', '0x0.0p+0', '0x1.7914e3bcd35a8p+1'],\n", - " ['0x1.7914e3bcd35a8p+1', '0x1.7914e3bcd35a8p+1', '0x0.0p+0'],\n", - " ['0x1.7914e3bcd35a8p+1', '0x1.7914e3bcd35a8p+1', '0x1.7914e3bcd35a8p+1'],\n", - " ['0x1.7914e3bcd35a8p+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.7914e3bcd35a8p+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.7914e3bcd35a8p+1']],\n", - " 'chemical_formula_reduced': 'Cl2KNa',\n", - " 'chemical_formula_anonymous': 'A2BC',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.40Na0.60}4'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.8, 0.2],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-2',\n", - " '0x1.999999999999ap-4'],\n", - " 'lattice_vectors': [['0x1.8af0068db8bacp+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8af0068db8bacp+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8af0068db8bacp+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8af0068db8bacp+1', '0x1.8af0068db8bacp+1'],\n", - " ['0x1.8af0068db8bacp+1', '0x0.0p+0', '0x1.8af0068db8bacp+1'],\n", - " ['0x1.8af0068db8bacp+1', '0x1.8af0068db8bacp+1', '0x0.0p+0'],\n", - " ['0x1.8af0068db8bacp+1', '0x1.8af0068db8bacp+1', '0x1.8af0068db8bacp+1'],\n", - " ['0x1.8af0068db8bacp+1', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8af0068db8bacp+1', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8af0068db8bacp+1']],\n", - " 'chemical_formula_reduced': 'Cl4K3Na',\n", - " 'chemical_formula_anonymous': 'A5B4C',\n", - " 'chemical_formula_descriptive': 'Cl4{K0.80Na0.20}4'}],\n", - " [,\n", - " {'nsites': 1086,\n", - " 'species': [{'mass': [39.0983],\n", - " 'name': 'K',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'K',\n", - " 'chemical_symbols': ['K']},\n", - " {'mass': [39.0983, 0.0],\n", - " 'name': 'KX',\n", - " 'concentration': [0.5, 0.5],\n", - 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" ['0x1.21cefad7e86dcp+2', '0x1.5cbbba18d7e35p+0', '0x1.3bc448ca5d831p+3']],\n", - " 'chemical_formula_reduced': 'C24ClH20N6NaO4',\n", - " 'chemical_formula_anonymous': 'A24B20C6D4EF',\n", - " 'chemical_formula_descriptive': 'C48H40Cl2N12Na2O8'}],\n", - " [,\n", - " {'nsites': 46,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [9.012182],\n", - " 'name': 'Be',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Be',\n", - " 'chemical_symbols': ['Be']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - 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" ['0x1.e20ff9f963d84p+2', '0x1.81a7457aad84dp-1', '0x1.b16f84114c5e3p+3']],\n", - " 'chemical_formula_reduced': 'C105Cl4FeH67N2NaO10',\n", - " 'chemical_formula_anonymous': 'A105B67C10D4E2FG',\n", - " 'chemical_formula_descriptive': 'C206H134Cl8Fe2N4Na2O20{C0.50X0.50}8{O0.50X0.50}2'}],\n", - " [,\n", - " {'nsites': 46,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': None,\n", - " 'name': 'BeSi',\n", - " 'concentration': [0.25, 0.75],\n", - " 'original_name': 'BeSi',\n", - " 'chemical_symbols': ['Be', 'Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Be', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 5,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0b21642c8590bp-4',\n", - " '0x1.642c8590b2164p-5',\n", - " '0x1.642c8590b2164p-3',\n", - " '0x1.0b21642c8590bp-1',\n", - " '0x1.90b21642c8591p-3'],\n", - " 'lattice_vectors': [['0x1.160f9096bb98cp+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.160f9096bb98cp+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.160f9096bb98cp+3']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'BeSi',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x1.7fb951c5c5719p+0',\n", - " '0x1.7fb951c5c5719p+0',\n", - " '0x1.7fb951c5c5719p+0'],\n", - " ['0x1.7fb951c5c5719p+0', '0x1.cc30ccbc05d53p+2', '0x1.cc30ccbc05d53p+2'],\n", - " ['0x1.cc30ccbc05d53p+2', '0x1.cc30ccbc05d53p+2', '0x1.7fb951c5c5719p+0'],\n", - " ['0x1.cc30ccbc05d53p+2', '0x1.7fb951c5c5719p+0', '0x1.cc30ccbc05d53p+2'],\n", - " ['0x1.75fde5082cf53p+2', '0x1.75fde5082cf53p+2', '0x1.75fde5082cf53p+2'],\n", - " ['0x1.75fde5082cf53p+2', '0x1.6c42784a9478dp+1', '0x1.6c42784a9478dp+1'],\n", - " ['0x1.6c42784a9478dp+1', '0x1.6c42784a9478dp+1', '0x1.75fde5082cf53p+2'],\n", - " ['0x1.6c42784a9478dp+1', '0x1.75fde5082cf53p+2', '0x1.6c42784a9478dp+1'],\n", - " ['0x1.160f9096bb98cp+1', '0x1.160f9096bb98cp+2', '0x0.0p+0'],\n", - 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" 'chemical_formula_descriptive': 'C160Cl8N16Na4O40Ru8'}],\n", - " [,\n", - " {'nsites': 48,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [63.546],\n", - " 'name': 'Cu',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cu',\n", - " 'chemical_symbols': ['Cu']},\n", - " {'mass': [30.973761],\n", - " 'name': 'P',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'P',\n", - " 'chemical_symbols': ['P']},\n", - " {'mass': [1.00794],\n", - " 'name': 'H',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'H',\n", - " 'chemical_symbols': ['H']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - 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" 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Na',\n", - " 'Pd',\n", - " 'Pd',\n", - " 'Pd',\n", - " 'Pd',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Cl16Na8Pd4',\n", - " 'cartesian_site_positions': [['0x1.21253bf9ab523p+3',\n", - " '0x1.18ae4caf053bbp-1',\n", - " '0x1.df1a9fbe76c8bp+0'],\n", - " ['0x1.0f9a572ebafe7p+2', '0x1.21253bf9ab523p+3', '0x1.df1a9fbe76c8bp+0'],\n", - " ['0x1.55c5ea5a7c4d6p+2', '0x1.0f9a572ebafe7p+2', '0x1.df1a9fbe76c8bp+0'],\n", - " ['0x1.18ae4caf053bbp-1', '0x1.55c5ea5a7c4d6p+2', '0x1.df1a9fbe76c8bp+0'],\n", - " ['0x1.18ae4caf053bbp-1', '0x1.21253bf9ab523p+3', '0x1.6753f7ced9168p+2'],\n", - " ['0x1.55c5ea5a7c4d6p+2', '0x1.18ae4caf053bbp-1', '0x1.6753f7ced9168p+2'],\n", - 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" 'original_name': 'CaMgNaX',\n", - " 'chemical_symbols': ['Mg', 'Ca', 'Na', 'vacancy']},\n", - " {'mass': None,\n", - " 'name': 'MgTi',\n", - " 'concentration': [0.84, 0.16],\n", - " 'original_name': 'MgTi',\n", - " 'chemical_symbols': ['Mg', 'Ti']},\n", - " {'mass': None,\n", - " 'name': 'AlMgTi',\n", - " 'concentration': [0.75, 0.11, 0.14],\n", - " 'original_name': 'AlMgTi',\n", - " 'chemical_symbols': ['Mg', 'Ti', 'Al']},\n", - " {'mass': None,\n", - " 'name': 'AlMgTi1',\n", - " 'concentration': [0.75, 0.1, 0.15],\n", - " 'original_name': 'AlMgTi1',\n", - " 'chemical_symbols': ['Mg', 'Ti', 'Al']},\n", - " {'mass': None,\n", - " 'name': 'AlSi',\n", - " 'concentration': [0.7459, 0.2541],\n", - " 'original_name': 'AlSi',\n", - " 'chemical_symbols': ['Si', 'Al']},\n", - " {'mass': [1.00794, 0.0],\n", - " 'name': 'HX',\n", - " 'concentration': [0.7015, 0.2985],\n", - " 'original_name': 'HX',\n", - " 'chemical_symbols': ['H', 'vacancy']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - 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" [,\n", - " {'nsites': 90,\n", - " 'species': [{'mass': None,\n", - " 'name': 'CaNa',\n", - " 'concentration': [0.31, 0.69],\n", - " 'original_name': 'CaNa',\n", - " 'chemical_symbols': ['Ca', 'Na']},\n", - " {'mass': None,\n", - " 'name': 'AlSi',\n", - " 'concentration': [0.87, 0.13],\n", - " 'original_name': 'AlSi',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': None,\n", - " 'name': 'AlSi1',\n", - " 'concentration': [0.02, 0.98],\n", - " 'original_name': 'AlSi1',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'CCl',\n", - " 'concentration': [0.24, 0.76],\n", - " 'original_name': 'CCl',\n", - " 'chemical_symbols': ['C', 'Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'C', 'Ca', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.440a032f8f21fp-4',\n", - " '0x1.5d867c3ece2a5p-8',\n", - " '0x1.c378607bca4c0p-6',\n", - " '0x1.14b5225c6336ep-6',\n", - " '0x1.f671529a485cdp-5',\n", - " '0x1.3e93e93e93e94p-1',\n", - " '0x1.801d208a5a912p-3'],\n", - " 'lattice_vectors': [['0x1.826594af4f0d8p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.826594af4f0d8p+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.e535a858793dep+2']],\n", - " 'species_at_sites': ['CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'CaNa',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'AlSi1',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - " 'Si',\n", - 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" 'chemical_formula_anonymous': 'A44B8C3D2EF',\n", - " 'chemical_formula_descriptive': 'Cl8Fe12Na20O352P8W60{Na0.66X0.34}4'}],\n", - " [,\n", - " {'nsites': 46,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [9.012182],\n", - " 'name': 'Be',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Be',\n", - " 'chemical_symbols': ['Be']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - 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" 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-3',\n", - " '0x1.3333333333333p-2'],\n", - " 'lattice_vectors': [['0x1.794e3bcd35a86p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.794e3bcd35a86p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.794e3bcd35a86p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.794e3bcd35a86p+1', '0x1.794e3bcd35a86p+1'],\n", - " ['0x1.794e3bcd35a86p+1', '0x0.0p+0', '0x1.794e3bcd35a86p+1'],\n", - " ['0x1.794e3bcd35a86p+1', '0x1.794e3bcd35a86p+1', '0x0.0p+0'],\n", - " ['0x1.794e3bcd35a86p+1', '0x1.794e3bcd35a86p+1', '0x1.794e3bcd35a86p+1'],\n", - " ['0x1.794e3bcd35a86p+1', '0x0.0p+0', '0x0.0p+0'],\n", - 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" 'chemical_formula_anonymous': 'A34B30C27D6E6FGHI',\n", - " 'chemical_formula_descriptive': 'C120H100Cl4Gd4N24Na4Ni4O60P12{H0.25X0.75}8{H0.36X0.64}4{H0.38X0.62}4{H0.44X0.56}4{H0.50X0.50}32{H0.56X0.44}4{H0.62X0.38}4{H0.64X0.36}4{H0.75X0.25}8{O0.36X0.64}8{O0.38X0.62}12{O0.44X0.56}8{O0.50X0.50}34{O0.56X0.44}8{O0.62X0.38}12{O0.64X0.36}8{O0.75X0.25}4{P0.36X0.64}4{P0.38X0.62}4{P0.44X0.56}4{P0.56X0.44}4{P0.62X0.38}4{P0.64X0.36}4'}],\n", - " [,\n", - " {'nsites': 734,\n", - " 'species': [{'mass': [22.98977, 0.0],\n", - " 'name': 'NaX',\n", - " 'concentration': [0.7, 0.3],\n", - " 'original_name': 'NaX',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX1',\n", - " 'concentration': [0.3, 0.7],\n", - " 'original_name': 'NaX1',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': [112.411],\n", - " 'name': 'Cd',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cd',\n", - " 'chemical_symbols': ['Cd']},\n", - " {'mass': [58.933195],\n", - 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" [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.3, 0.7],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-3',\n", - " '0x1.6666666666666p-2'],\n", - " 'lattice_vectors': [['0x1.81fbe76c8b439p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.81fbe76c8b439p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.81fbe76c8b439p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - 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" [,\n", - " {'nsites': 24,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [44.955912],\n", - " 'name': 'Sc',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Sc',\n", - " 'chemical_symbols': ['Sc']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'Na', 'Sc'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.5555555555555p-1',\n", - " '0x1.5555555555555p-3',\n", - " '0x1.5555555555555p-3'],\n", - " 'lattice_vectors': [['0x1.8c083126e978dp+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.f1604189374bcp+3', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.977ced916872bp+2']],\n", - " 'species_at_sites': ['Na',\n", - " 'Na',\n", - " 'Na',\n", - 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" 'original_name': 'C',\n", - " 'chemical_symbols': ['C']},\n", - " {'mass': [32.065],\n", - " 'name': 'S',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'S',\n", - " 'chemical_symbols': ['S']},\n", - " {'mass': [14.0067],\n", - " 'name': 'N',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'N',\n", - " 'chemical_symbols': ['N']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['C', 'Cl', 'N', 'Na', 'O', 'Re', 'S'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.999999999999ap-2',\n", - " '0x1.47ae147ae147bp-3',\n", - " '0x1.47ae147ae147bp-4',\n", - " '0x1.47ae147ae147bp-5',\n", - " '0x1.999999999999ap-3',\n", - " '0x1.47ae147ae147bp-5',\n", - 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" ['0x1.81cc02f4bc540p+0', '0x1.0d3e73d915b07p+2', '0x1.074340d33ed0fp+1'],\n", - " ['0x1.351a33b7bef7ap+1', '0x1.dd1b1a37b9aabp+1', '0x1.e8d427b6fe0b4p+3'],\n", - " ['0x1.aa77e157048f5p+2', '0x1.b4551c9206fe2p+3', '0x1.660a32787961ep+4'],\n", - " ['0x1.aa77e157048f5p+2', '0x1.016af2bd215e2p+4', '0x1.31ef87c1d823fp+3'],\n", - " ['0x1.351a33b7bef7ap+1', '0x1.8b8f1eec54519p+2', '0x1.3abd2a1f8dd84p+1'],\n", - " ['0x1.7099474be853bp-1', '0x1.1af0d69750ea0p+2', '0x1.0994e3062336dp+4'],\n", - " ['0x1.0b78e924b37f4p+3', '0x1.ca86c14fc1087p+3', '0x1.50df634dd5424p+4'],\n", - " ['0x1.0b78e924b37f4p+3', '0x1.eca440bc88b1fp+3', '0x1.0799e96c8fddbp+3'],\n", - " ['0x1.7099474be853bp-1', '0x1.5f2bd570e03cfp+2', '0x1.e413a374aef15p+1']],\n", - " 'chemical_formula_reduced': 'C42Cl2CoH42N8NaO14',\n", - " 'chemical_formula_anonymous': 'A42B42C14D8E2FG',\n", - " 'chemical_formula_descriptive': 'C168H168Cl8Co4N32Na4O56'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.8, 0.2],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-2',\n", - " '0x1.999999999999ap-4'],\n", - " 'lattice_vectors': [['0x1.8b65fd8adab9fp+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8b65fd8adab9fp+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.8b65fd8adab9fp+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.8b65fd8adab9fp+1', '0x1.8b65fd8adab9fp+1'],\n", - 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" 'chemical_formula_descriptive': 'Na9O207Si72Zr9{Al0.10Si0.40X0.50}6{Ca0.03Na0.52X0.45}9{Ca0.07Na0.38X0.55}9{Ca0.07Na0.93}9{Ca0.17Fe0.73Mn0.10}9{Ca0.90Ce0.10}9{Cl0.20X0.80}3{Cl0.30X0.70}3{Cl0.50X0.50}3{Hf0.03X0.70Zr0.27}9{K0.02Na0.47Sr0.02X0.50}9{K0.05Na0.40Sr0.05X0.50}9{Mg0.15Nb0.20Ti0.15X0.50}3{Mn0.20X0.80}9{Na0.20X0.80}9{Na0.35X0.65}9{Na0.45X0.55}9{Na0.50X0.50}9{O0.20X0.80}9{O0.25X0.75}3{O0.50X0.50}36{O0.75X0.25}3{Si0.50X0.50}3'}],\n", - " [,\n", - " {'nsites': 36,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX',\n", - " 'concentration': [0.487, 0.513],\n", - " 'original_name': 'NaX',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - " {'mass': [22.98977, 0.0],\n", - " 'name': 'NaX1',\n", - " 'concentration': [0.513, 0.487],\n", - " 'original_name': 'NaX1',\n", - " 'chemical_symbols': ['Na', 'vacancy']},\n", - 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" 'chemical_formula_descriptive': 'As12Cl4Cs2Er12Na15O554W126{Cs0.30X0.70}4{Cs0.50X0.50}2{O0.50X0.50}2'}],\n", - " [,\n", - " {'nsites': 36,\n", - " 'species': [{'mass': None,\n", - " 'name': 'AgNaX',\n", - " 'concentration': [0.105, 0.495, 0.4],\n", - " 'original_name': 'AgNaX',\n", - " 'chemical_symbols': ['Ag', 'Na', 'vacancy']},\n", - " {'mass': [88.90585],\n", - " 'name': 'Y',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Y',\n", - " 'chemical_symbols': ['Y']},\n", - " {'mass': None,\n", - " 'name': 'AgNa',\n", - " 'concentration': [0.37, 0.63],\n", - " 'original_name': 'AgNa',\n", - " 'chemical_symbols': ['Ag', 'Na']},\n", - " {'mass': None,\n", - " 'name': 'AgNaX1',\n", - " 'concentration': [0.225, 0.174, 0.601],\n", - " 'original_name': 'AgNaX1',\n", - " 'chemical_symbols': ['Na', 'Ag', 'vacancy']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Ag', 'Cl', 'Na', 'Y'],\n", - " 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.7c2f5179ba0bfp-4',\n", - " '0x1.3342ee898cfb5p-1',\n", - " '0x1.a805536be6650p-3',\n", - " '0x1.99ae9362114f2p-4'],\n", - " 'lattice_vectors': [['0x1.bab020c49ba5ep+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['-0x1.bab020c49ba5ep+1', '0x1.7f6109ae00effp+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.289fbe76c8b44p+4']],\n", - " 'species_at_sites': ['AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'AgNaX',\n", - " 'Y',\n", - " 'Y',\n", - " 'Y',\n", - " 'AgNa',\n", - " 'AgNa',\n", - " 'AgNa',\n", - " 'AgNaX1',\n", - " 'AgNaX1',\n", - " 'AgNaX1',\n", - " 'AgNaX1',\n", - " 'AgNaX1',\n", - " 'AgNaX1',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - " 'Cl',\n", - 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" 'nelements': 4,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.2492492492492p-3',\n", - " '0x1.2492492492492p-3',\n", - " '0x1.2492492492492p-1',\n", - " '0x1.2492492492492p-3'],\n", - " 'lattice_vectors': [['0x1.4e330941c8217p+3', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.85c64345cfedfp+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.2fc5b078d92fbp+2']],\n", - " 'species_at_sites': ['Li',\n", - " 'Li',\n", - " 'Li',\n", - " 'Li',\n", - " 'Fe',\n", - " 'Fe',\n", - " 'Fe',\n", - " 'Fe',\n", - " 'P',\n", - " 'P',\n", - " 'P',\n", - " 'P',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O',\n", - " 'O'],\n", - " 'structure_features': [],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': 'Fe4Li4O16P4',\n", - " 'cartesian_site_positions': [['0x0.0p+0',\n", - " '0x0.0p+0',\n", - 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" 'chemical_symbols': ['Ca', 'Na']},\n", - " {'mass': None,\n", - " 'name': 'AlSi',\n", - " 'concentration': [0.87, 0.13],\n", - " 'original_name': 'AlSi',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': None,\n", - " 'name': 'AlSi1',\n", - " 'concentration': [0.02, 0.98],\n", - " 'original_name': 'AlSi1',\n", - " 'chemical_symbols': ['Al', 'Si']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': None,\n", - " 'name': 'CCl',\n", - " 'concentration': [0.24, 0.76],\n", - " 'original_name': 'CCl',\n", - " 'chemical_symbols': ['C', 'Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'C', 'Ca', 'Cl', 'Na', 'O', 'Si'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.440a032f8f21fp-4',\n", - 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" 'concentration': [0.8, 0.2],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.999999999999ap-2',\n", - " '0x1.999999999999ap-4'],\n", - " 'lattice_vectors': [['0x1.97c504816f007p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.97c504816f007p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.97c504816f007p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - " 'chemical_formula_hill': None,\n", - " 'cartesian_site_positions': [['0x0.0p+0', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.97c504816f007p+1', '0x1.97c504816f007p+1'],\n", - 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" 'chemical_formula_descriptive': 'C24H42Cl6N18Na6O36'}],\n", - " [,\n", - " {'nsites': 8,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.6, 0.4],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']}],\n", - " 'elements': ['Cl', 'K', 'Na'],\n", - " 'nelements': 3,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.0000000000000p-1',\n", - " '0x1.3333333333333p-2',\n", - " '0x1.999999999999ap-3'],\n", - " 'lattice_vectors': [['0x1.84adab9f559b4p+2', '0x0.0p+0', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x1.84adab9f559b4p+2', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.84adab9f559b4p+2']],\n", - " 'species_at_sites': ['KNa', 'KNa', 'KNa', 'KNa', 'Cl', 'Cl', 'Cl', 'Cl'],\n", - " 'structure_features': ['disorder'],\n", - " 'nperiodic_dimensions': 3,\n", - 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" 'chemical_formula_anonymous': 'A24B4C2D2E',\n", - " 'chemical_formula_descriptive': 'Cl8Na12Ni12O188W36{O0.50X0.50}16'}],\n", - " [,\n", - " {'nsites': 104,\n", - " 'species': [{'mass': None,\n", - " 'name': 'KNa',\n", - " 'concentration': [0.95, 0.05],\n", - " 'original_name': 'KNa',\n", - " 'chemical_symbols': ['K', 'Na']},\n", - " {'mass': None,\n", - " 'name': 'KNaX',\n", - " 'concentration': [0.425, 0.075, 0.5],\n", - " 'original_name': 'KNaX',\n", - " 'chemical_symbols': ['K', 'Na', 'vacancy']},\n", - " {'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [47.867],\n", - " 'name': 'Ti',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Ti',\n", - " 'chemical_symbols': ['Ti']},\n", - " {'mass': [26.981538],\n", - " 'name': 'Al',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Cl', 'K', 'Na', 'O', 'Si', 'Ti'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.47ae147ae147bp-5',\n", - " '0x1.eb851eb851eb8p-5',\n", - " '0x1.c28f5c28f5c29p-4',\n", - " '0x1.1eb851eb851ecp-4',\n", - " '0x1.0a3d70a3d70a4p-1',\n", - " '0x1.47ae147ae147bp-3',\n", - " '0x1.47ae147ae147bp-5'],\n", - " 'lattice_vectors': [['0x1.3fcd2f72bf5f5p+3',\n", - " '0x0.0p+0',\n", - " '-0x1.5ee9471834950p+1'],\n", - " ['0x0.0p+0', '0x1.04f5c28f5c28fp+4', '0x0.0p+0'],\n", - " ['0x0.0p+0', '0x0.0p+0', '0x1.24395810624ddp+3']],\n", - 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" 'concentration': [1.0],\n", - " 'original_name': 'Al',\n", - " 'chemical_symbols': ['Al']},\n", - " {'mass': [28.0855],\n", - " 'name': 'Si',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Si',\n", - " 'chemical_symbols': ['Si']},\n", - " {'mass': [35.453, 0.0],\n", - " 'name': 'ClX',\n", - " 'concentration': [0.49, 0.51],\n", - " 'original_name': 'ClX',\n", - " 'chemical_symbols': ['Cl', 'vacancy']},\n", - " {'mass': [15.9994],\n", - " 'name': 'O',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'O',\n", - " 'chemical_symbols': ['O']}],\n", - " 'elements': ['Al', 'Ca', 'Cl', 'K', 'Na', 'O', 'Si'],\n", - " 'nelements': 7,\n", - " 'assemblies': None,\n", - " 'dimension_types': [1, 1, 1],\n", - " 'elements_ratios': ['0x1.967334034d6a8p-4',\n", - " '0x1.556b02bb1811dp-5',\n", - " '0x1.8e522dda46bf6p-7',\n", - " '0x1.24a4ddc4f00f3p-8',\n", - " '0x1.8e522dda46bf6p-5',\n", - " '0x1.30d667027a0fep-1',\n", - " '0x1.967334034d6a8p-3'],\n", - " 'lattice_vectors': [['0x1.83d70a3d70a3dp+3', '0x0.0p+0', '0x0.0p+0'],\n", - 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" ['0x1.79a1b2b7e8ff4p+3', '0x1.64d008e9cd641p+4', '0x1.dce906c2b5f0dp+1']],\n", - " 'chemical_formula_reduced': 'As6ClCs4Eu6Na22O316W63',\n", - " 'chemical_formula_anonymous': 'A316B63C22D6E6F4G',\n", - " 'chemical_formula_descriptive': 'As12Cl2Cs4Eu12Na44O624W126{Cs0.30X0.70}2{Cs0.40X0.60}2{Cs0.50X0.50}2{Cs0.70X0.30}2{Na0.50X0.50}2{O0.50X0.50}14'}],\n", - " [,\n", - " {'nsites': 44,\n", - " 'species': [{'mass': [22.98977],\n", - " 'name': 'Na',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Na',\n", - " 'chemical_symbols': ['Na']},\n", - " {'mass': [50.9415],\n", - " 'name': 'V',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'V',\n", - " 'chemical_symbols': ['V']},\n", - " {'mass': [30.973761],\n", - " 'name': 'P',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'P',\n", - " 'chemical_symbols': ['P']},\n", - " {'mass': [35.453],\n", - " 'name': 'Cl',\n", - " 'concentration': [1.0],\n", - " 'original_name': 'Cl',\n", - " 'chemical_symbols': ['Cl']},\n", - 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" ['0x1.770c16e750efcp+2', '0x1.55cf80dc33722p+3', '-0x1.8b5160a4c50c2p-2'],\n", - " ['0x1.12be9eb9ee76bp+0', '0x1.09e50c5eb313cp+4', '0x1.b677603922697p-1'],\n", - " ['0x1.770c16e750efcp+2', '0x1.e12dcb1465e89p+2', '-0x1.8b5160a4c50c2p-2'],\n", - " ['0x1.10049b619786cp+3', '0x1.94e26d4801f75p+0', '0x1.f46ae74787859p+0'],\n", - " ['0x1.db598f14b376dp+1', '0x1.55cf80dc33722p+3', '0x1.993d77c6a5071p+1'],\n", - " ['0x1.10049b619786cp+3', '0x1.09e50c5eb313cp+4', '0x1.f46ae74787859p+0'],\n", - " ['0x1.db598f14b376dp+1', '0x1.e12dcb1465e89p+2', '0x1.993d77c6a5071p+1'],\n", - " ['0x1.27d27f0e8867ap+0', '0x1.91db22d0e5604p+1', '0x1.c2d773cb1027ap+1'],\n", - " ['0x1.7c510efc776bfp+2', '0x1.87a9fbe76c8b4p+3', '0x1.23cf6fa82ee35p+1'],\n", - " ['0x1.27d27f0e8867ap+0', '0x1.e1ef9db22d0e5p+3', '0x1.c2d773cb1027ap+1'],\n", - " ['0x1.7c510efc776bfp+2', '0x1.7d78d4fdf3b64p+2', '0x1.23cf6fa82ee35p+1'],\n", - " ['0x1.0d621f570448ap+3', '0x1.91db22d0e5604p+1', '-0x1.6c10a0640f083p-1'],\n", - " ['0x1.d0cf9eea667e6p+1', '0x1.87a9fbe76c8b4p+3', '0x1.100f702775e74p-1'],\n", - " ['0x1.0d621f570448ap+3', '0x1.e1ef9db22d0e5p+3', '-0x1.6c10a0640f083p-1'],\n", - " ['0x1.d0cf9eea667e6p+1', '0x1.7d78d4fdf3b64p+2', '0x1.100f702775e74p-1'],\n", - " ['0x1.c15ed3e20198bp+1', '0x1.1ea843808850ap+2', '0x1.a3a4c50d18c5ep+1'],\n", - " ['0x1.0985ec94eb0f3p+3', '0x1.b28754f3775b8p+3', '0x1.049cc0ea378fap+1'],\n", - " ['0x1.c15ed3e20198bp+1', '0x1.b71244a6223e2p+3', '0x1.a3a4c50d18c5ep+1'],\n", - " ['0x1.0985ec94eb0f3p+3', '0x1.27be22e5de15dp+2', '0x1.049cc0ea378fap+1'],\n", - " ['0x1.84097480a9d7cp+2', '0x1.1ea843808850ap+2', '-0x1.de8bcad863461p-2'],\n", - " ['0x1.46b4151f5216ep+0', '0x1.b28754f3775b8p+3', '0x1.8cda2b1f5346dp-1'],\n", - " ['0x1.84097480a9d7cp+2', '0x1.b71244a6223e2p+3', '-0x1.de8bcad863461p-2'],\n", - " ['0x1.46b4151f5216ep+0', '0x1.27be22e5de15dp+2', '0x1.8cda2b1f5346dp-1'],\n", - " ['0x1.a76418af4fc8ap+1', '0x1.35234eb9a176ep+1', '-0x1.715a735e872e1p-2'],\n", - " ['0x1.03073dc83e9b3p+3', '0x1.707c06e19b90fp+3', '-0x1.9a66a51d64380p+0'],\n", - " ['0x1.a76418af4fc8ap+1', '0x1.f91d92b7fe08bp+3', '-0x1.715a735e872e1p-2'],\n", - " ['0x1.03073dc83e9b3p+3', '0x1.abd4bf0995aafp+2', '-0x1.9a66a51d64380p+0'],\n", - " ['0x1.9106d21a02bfdp+2', '0x1.35234eb9a176ep+1', '0x1.95fe9a1ddd445p+1'],\n", - " ['0x1.7aa98b84b5b70p+0', '0x1.707c06e19b90fp+3', '0x1.1a834f205f445p+2'],\n", - " ['0x1.9106d21a02bfdp+2', '0x1.f91d92b7fe08bp+3', '0x1.95fe9a1ddd445p+1'],\n", - " ['0x1.7aa98b84b5b70p+0', '0x1.abd4bf0995aafp+2', '0x1.1a834f205f445p+2'],\n", - " ['0x1.a4732ef6db09ep+1', '0x1.13d31b9b66f93p+1', '0x1.1e8e51fcfc7a0p+1'],\n", - " ['0x1.024b035a216b8p+3', '0x1.6827fa1a0cf18p+3', '0x1.fe1937686cf2cp-1'],\n", - " ['0x1.a4732ef6db09ep+1', '0x1.00b8cfbfc6541p+4', '0x1.1e8e51fcfc7a0p+1'],\n", - " ['0x1.024b035a216b8p+3', '0x1.bc7cd898b2e9dp+2', '0x1.fe1937686cf2cp-1'],\n", - " ['0x1.927f46f63d1f3p+2', '0x1.13d31b9b66f93p+1', '0x1.2513e6d43fa8cp-1'],\n", - " ['0x1.808b5ef59f347p+0', '0x1.6827fa1a0cf18p+3', '0x1.d099fbafe251cp+0'],\n", - " ['0x1.927f46f63d1f3p+2', '0x1.00b8cfbfc6541p+4', '0x1.2513e6d43fa8cp-1'],\n", - " ['0x1.808b5ef59f347p+0', '0x1.bc7cd898b2e9dp+2', '0x1.d099fbafe251cp+0'],\n", - " ['0x1.9a66bb15f6d98p+1', '0x0.0p+0', '0x1.6c11ce99693aap-1'],\n", - " ['0x1.ff8fccc3d0bedp+2', '0x1.2333333333333p+3', '-0x1.100e41f21bb4dp-1'],\n", - " ['0x1.978580e6af376p+2', '0x0.0p+0', '0x1.0cced80bb2158p+1'],\n", - " ['0x1.94a446b767953p+0', '0x1.2333333333333p+3', '0x1.abd6dc2e934bcp+1'],\n", - " ['0x1.0fcdb50179a9fp+0', '0x0.0p+0', '0x1.c06662a5ed08ap+1'],\n", - " ['0x1.764fdc7933bc9p+2', '0x1.2333333333333p+3', '0x1.215e5e830bc45p+1'],\n", - " ['0x1.1062b898a61cdp+3', '0x0.0p+0', '-0x1.624c5bcf828c2p-1'],\n", - " ['0x1.dcd203f0edcf2p+1', '0x1.2333333333333p+3', '0x1.19d3b4bc02635p-1']],\n", - " 'chemical_formula_reduced': 'AlCa4ClFFe6H4KMg5MnNaO48Si16',\n", - " 'chemical_formula_anonymous': 'A1993B665C230D200E157F148G6H4I3J2K2L',\n", - " 'chemical_formula_descriptive': 'O44Si8{Al0.01Si0.99}8{Ca0.89Fe0.07Mg0.02Mn0.00Na0.02}4{Cl0.02F0.02O0.96}4{Fe0.48Mg0.52}2{Fe0.53Mg0.46Mn0.00}4{Fe0.53Mg0.46Mn0.01}4{H0.94X0.06}4{K0.01Na0.02X0.98}4'}],\n", - " ...]" - ] - }, - "execution_count": 10, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "original_data" - ] - } - ], - "metadata": { - "interpreter": { - "hash": "62edea44ea7ef12600c834415a4882f3237f5ba03b2e2f78f573efabc0e3de73" - }, - "kernelspec": { - "display_name": "Python 3.10.0 ('optimade-migrate-2.0')", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.10.0" - }, - "orig_nbformat": 4 - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/tests/conftest.py b/tests/conftest.py index 63c326cc..5c796dc5 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -56,9 +56,10 @@ def aiida_profile(top_dir, setup_config) -> TestManager: ) as manager: manager.reset_db() - profile = load_profile().name - assert profile in ["test_profile"] - os.environ["AIIDA_PROFILE"] = profile + profile = load_profile() + # If test locally `AIIDA_TEST_PROFILE` may not set and `test_profile` will be used + assert profile.name in ["test_profile", "test_psql_dos"] + os.environ["AIIDA_PROFILE"] = profile.name # Use AiiDA DB import_archive(top_dir.joinpath("tests/static/test_structures.aiida"))