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{
"id": "mp-504753",
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{
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{
"id": "mp-1195620",
"created_at": "2022-09-04T14:46:01.950848Z",
"structure_string": "Li4 H8 Cl4 O20\n1.0\n2.678316 7.329721 0.000000\n-2.678316 7.329721 0.000000\n0.000000 3.839397 9.788785\nLi H Cl O\n4 8 4 20\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.434355 0.565645 0.750000 Li\n0.565645 0.434355 0.250000 Li\n0.357490 0.444704 0.014176 H\n0.555296 0.642510 0.485824 H\n0.642510 0.555296 0.985824 H\n0.444704 0.357490 0.514176 H\n0.506986 0.209890 0.936778 H\n0.790110 0.493014 0.563222 H\n0.493014 0.790110 0.063222 H\n0.209890 0.506986 0.436778 H\n0.831232 0.911989 0.706152 Cl\n0.088011 0.168768 0.793848 Cl\n0.168768 0.088011 0.293848 Cl\n0.911989 0.831232 0.206152 Cl\n0.755385 0.834631 0.649349 O\n0.165369 0.244615 0.850651 O\n0.244615 0.165369 0.350651 O\n0.834631 0.755385 0.149349 O\n0.663422 0.197717 0.662305 O\n0.802283 0.336578 0.837695 O\n0.336578 0.802283 0.337695 O\n0.197717 0.663422 0.162305 O\n0.790724 0.865331 0.855875 O\n0.134669 0.209276 0.644125 O\n0.209276 0.134669 0.144125 O\n0.865331 0.790724 0.355875 O\n0.112230 0.755120 0.658726 O\n0.244880 0.887770 0.841274 O\n0.887770 0.244880 0.341274 O\n0.755120 0.112230 0.158726 O\n0.352602 0.405298 0.937244 O\n0.594702 0.647398 0.562756 O\n0.647398 0.594702 0.062756 O\n0.405298 0.352602 0.437244 O\n",
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{
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"created_at": "2022-09-04T14:46:02.217857Z",
"structure_string": "Ba1 Mg14 Nb1\n1.0\n6.537084 0.033113 0.000000\n-3.239866 5.611611 0.000000\n0.000000 0.000000 10.454993\nBa Mg Nb\n1 14 1\ndirect\n0.156604 0.328301 0.125000 Ba\n0.168655 0.334327 0.625000 Mg\n0.164198 0.832099 0.625000 Mg\n0.660038 0.327794 0.125000 Mg\n0.664992 0.336204 0.625000 Mg\n0.660038 0.832243 0.125000 Mg\n0.664992 0.828787 0.625000 Mg\n0.335021 0.153724 0.383044 Mg\n0.335021 0.153724 0.866956 Mg\n0.335021 0.681298 0.383044 Mg\n0.335021 0.681298 0.866956 Mg\n0.821136 0.160569 0.391753 Mg\n0.821136 0.160569 0.858247 Mg\n0.845124 0.672562 0.365527 Mg\n0.845124 0.672562 0.884473 Mg\n0.187879 0.843939 0.125000 Nb\n",
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{
"id": "mp-758477",
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"structure_string": "Mn3 Cu3 Te2 O16\n1.0\n5.949126 0.057971 0.122022\n-2.924326 5.065228 0.001451\n0.195405 0.115380 9.219490\nMn Cu Te O\n3 3 2 16\ndirect\n0.662982 0.831480 0.212774 Mn\n0.827962 0.662899 0.709565 Mn\n0.827922 0.165022 0.709551 Mn\n0.164714 0.829776 0.209014 Cu\n0.164266 0.334589 0.208947 Cu\n0.335634 0.167835 0.711436 Cu\n0.333185 0.666948 0.485207 Te\n0.656676 0.328269 0.990394 Te\n0.166252 0.830019 0.595986 O\n0.046898 0.524158 0.348259 O\n0.344141 0.673184 0.116223 O\n0.991859 0.994620 0.299177 O\n0.983968 0.992159 0.803417 O\n0.166192 0.336493 0.595768 O\n0.509671 0.972605 0.349924 O\n0.508472 0.536371 0.349732 O\n0.323727 0.161246 0.092582 O\n0.655846 0.827908 0.603731 O\n0.530501 0.492376 0.845225 O\n0.530502 0.037967 0.845153 O\n0.680036 0.339918 0.609692 O\n0.815521 0.652369 0.094064 O\n0.956657 0.478393 0.835596 O\n0.816415 0.163593 0.094302 O\n",
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{
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"structure_string": "K3 Nb6 P3 O24\n1.0\n5.239209 -6.721709 0.000000\n5.239209 6.721709 0.000000\n-3.384494 0.000000 7.821501\nK Nb P O\n3 6 3 24\ndirect\n0.404479 0.091348 0.689039 K\n0.091348 0.689039 0.404479 K\n0.689039 0.404479 0.091348 K\n0.646794 0.840501 0.963813 Nb\n0.963813 0.646794 0.840501 Nb\n0.033439 0.158151 0.350238 Nb\n0.840501 0.963813 0.646794 Nb\n0.350238 0.033439 0.158151 Nb\n0.158151 0.350238 0.033439 Nb\n0.276483 0.499706 0.724473 P\n0.724473 0.276483 0.499706 P\n0.499706 0.724473 0.276483 P\n0.025595 0.500819 0.975827 O\n0.153450 0.846783 0.000117 O\n0.292308 0.415879 0.867655 O\n0.793768 0.684678 0.936997 O\n0.000117 0.153450 0.846783 O\n0.132833 0.582946 0.708200 O\n0.447091 0.642087 0.766167 O\n0.235653 0.357834 0.553850 O\n0.684678 0.936997 0.793768 O\n0.708200 0.132833 0.582946 O\n0.766167 0.447091 0.642087 O\n0.936997 0.793768 0.684678 O\n0.975827 0.025595 0.500819 O\n0.207052 0.063418 0.317146 O\n0.553850 0.235653 0.357834 O\n0.867655 0.292308 0.415879 O\n0.063418 0.317146 0.207052 O\n0.642087 0.766167 0.447091 O\n0.357834 0.553850 0.235653 O\n0.415879 0.867655 0.292308 O\n0.317146 0.207052 0.063418 O\n0.582946 0.708200 0.132833 O\n0.846783 0.000117 0.153450 O\n0.500819 0.975827 0.025595 O\n",
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{
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{
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{
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"id": "mp-1199444",
"created_at": "2022-09-04T14:46:01.950929Z",
"structure_string": "Rb8 Zr4 Si12 O40\n1.0\n7.367674 0.000000 0.000000\n0.000000 10.605847 0.000000\n0.000000 0.000000 13.526633\nRb Zr Si O\n8 4 12 40\ndirect\n0.296742 0.783284 0.129079 Rb\n0.796742 0.716716 0.870921 Rb\n0.703258 0.283284 0.370921 Rb\n0.203258 0.216716 0.629079 Rb\n0.764093 0.568136 0.583759 Rb\n0.264093 0.931864 0.416241 Rb\n0.235907 0.068136 0.916241 Rb\n0.735907 0.431864 0.083759 Rb\n0.243202 0.558352 0.710770 Zr\n0.743202 0.941648 0.289230 Zr\n0.756798 0.058352 0.789230 Zr\n0.256798 0.441648 0.210770 Zr\n0.473904 0.836968 0.675658 Si\n0.973904 0.663032 0.324342 Si\n0.526096 0.336968 0.824342 Si\n0.026096 0.163032 0.175658 Si\n0.759773 0.966955 0.551160 Si\n0.259773 0.533045 0.448840 Si\n0.240227 0.466955 0.948840 Si\n0.740227 0.033045 0.051160 Si\n0.935646 0.357483 0.829020 Si\n0.435646 0.142517 0.170980 Si\n0.064354 0.857483 0.670980 Si\n0.564354 0.642517 0.329020 Si\n0.252069 0.580294 0.867554 O\n0.752069 0.919706 0.132446 O\n0.747931 0.080294 0.632446 O\n0.247931 0.419706 0.367554 O\n0.454406 0.686594 0.691837 O\n0.954406 0.813406 0.308163 O\n0.545594 0.186594 0.808163 O\n0.045594 0.313406 0.191837 O\n0.234935 0.493882 0.563232 O\n0.734935 0.006118 0.436768 O\n0.765065 0.993882 0.936768 O\n0.265065 0.506118 0.063232 O\n0.020602 0.436214 0.737206 O\n0.520602 0.063786 0.262794 O\n0.979398 0.936214 0.762794 O\n0.479398 0.563786 0.237206 O\n0.434409 0.406806 0.729023 O\n0.934409 0.093194 0.270977 O\n0.565591 0.906806 0.770977 O\n0.065591 0.593194 0.229023 O\n0.056714 0.706240 0.690138 O\n0.556714 0.793760 0.309862 O\n0.943286 0.206240 0.809862 O\n0.443286 0.293760 0.190138 O\n0.276089 0.903256 0.649628 O\n0.776089 0.596744 0.350372 O\n0.723911 0.403256 0.850372 O\n0.223911 0.096744 0.149628 O\n0.958967 0.895633 0.566906 O\n0.458967 0.604367 0.433094 O\n0.041033 0.395633 0.933094 O\n0.541033 0.104367 0.066906 O\n0.602002 0.859848 0.577456 O\n0.102002 0.640152 0.422544 O\n0.397998 0.359848 0.922544 O\n0.897998 0.140152 0.077456 O\n0.419199 0.798953 0.913316 O\n0.919199 0.701047 0.086684 O\n0.580801 0.298953 0.586684 O\n0.080801 0.201047 0.413316 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-Zr",
"density": 3.1823356324434346,
"density_atomic": 0.060550050264039576,
"volume": 1056.9768269541692,
"volume_molar": 9.945723799962764,
"formula_full": "Rb8 Zr4 Si12 O40",
"formula_reduced": "Rb2ZrSi3O10",
"formula_anonymous": "AB2C3D10",
"energy": -490.68091417,
"energy_per_atom": -7.66688928390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -463.20091417,
"band_gap": 0.8808,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0032007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.695000Z",
"spacegroup": 19
},
{
"id": "mp-1069726",
"created_at": "2022-09-04T14:46:01.998022Z",
"structure_string": "Pd1 N2 Cl2\n1.0\n3.780147 0.000000 0.000000\n-0.317453 4.465966 0.000000\n-1.453914 -0.214387 7.155475\nPd N Cl\n1 2 2\ndirect\n0.971350 0.008985 0.975831 Pd\n0.073767 0.765769 0.199494 N\n0.994775 0.746142 0.765918 N\n0.779105 0.397033 0.741389 Cl\n0.069004 0.083072 0.327369 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pd",
"N",
"Cl"
],
"chemical_system": "Cl-N-Pd",
"density": 2.8226616079541893,
"density_atomic": 0.04139114443409878,
"volume": 120.79878602923839,
"volume_molar": 14.549345862103898,
"formula_full": "Pd1 N2 Cl2",
"formula_reduced": "Pd(NCl)2",
"formula_anonymous": "AB2C2",
"energy": -22.00813564,
"energy_per_atom": -4.4016271279999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.05813564,
"band_gap": 0.4481,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0021038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.971000Z",
"spacegroup": 1
}
]
}