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{
"id": "mp-1235844",
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"structure_string": "Ba2 Li1 La1 Cu3 O7\n1.0\n3.980501 0.006257 -0.241099\n0.006241 3.980366 -0.241355\n-0.676905 -0.677725 12.796419\nBa Li La Cu O\n2 1 1 3 7\ndirect\n0.358386 0.358098 0.879495 Ba\n0.464915 0.464821 0.178904 Ba\n0.769628 0.769671 0.704015 Li\n0.573595 0.573818 0.475790 La\n0.133784 0.134207 0.605482 Cu\n0.028571 0.028328 0.349805 Cu\n0.906479 0.906331 0.015201 Cu\n0.630422 0.119250 0.602063 O\n0.118969 0.630556 0.602007 O\n0.529203 0.029497 0.352134 O\n0.029374 0.529507 0.352115 O\n0.915933 0.414434 0.039465 O\n0.414756 0.915675 0.039463 O\n0.842650 0.842474 0.848727 O\n",
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{
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{
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"structure_string": "Nb6 Co16 Si7\n1.0\n0.000000 5.593843 5.593843\n5.593843 0.000000 5.593843\n5.593843 5.593843 0.000000\nNb Co Si\n6 16 7\ndirect\n0.203255 0.796745 0.203255 Nb\n0.203255 0.796745 0.796745 Nb\n0.796745 0.203255 0.203255 Nb\n0.796745 0.796745 0.203255 Nb\n0.203255 0.203255 0.796745 Nb\n0.796745 0.203255 0.796745 Nb\n0.166528 0.166528 0.166528 Co\n0.499585 0.833472 0.833472 Co\n0.833472 0.499585 0.833472 Co\n0.833472 0.833472 0.499585 Co\n0.166528 0.500415 0.166528 Co\n0.166528 0.166528 0.500415 Co\n0.500415 0.166528 0.166528 Co\n0.833472 0.833472 0.833472 Co\n0.381235 0.381235 0.381235 Co\n0.143705 0.618765 0.618765 Co\n0.618765 0.143705 0.618765 Co\n0.618765 0.618765 0.143705 Co\n0.381235 0.856295 0.381235 Co\n0.381235 0.381235 0.856295 Co\n0.856295 0.381235 0.381235 Co\n0.618765 0.618765 0.618765 Co\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
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"formula_full": "Nb6 Co16 Si7",
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},
{
"id": "mp-1236324",
"created_at": "2022-09-04T14:41:49.228944Z",
"structure_string": "Li1 Fe8 O12 F4\n1.0\n-0.000171 0.000236 -5.970384\n4.624056 4.505632 -0.000050\n5.181310 -5.047020 2.985595\nLi Fe O F\n1 8 12 4\ndirect\n0.917644 0.250020 0.250001 Li\n0.505837 0.997968 0.995223 Fe\n0.000400 0.994883 0.991245 Fe\n0.727366 0.506724 0.943345 Fe\n0.261072 0.496091 0.008460 Fe\n0.502513 0.003892 0.491512 Fe\n0.034028 0.993292 0.556722 Fe\n0.760493 0.502017 0.504798 Fe\n0.259225 0.505110 0.508786 Fe\n0.834989 0.983137 0.154247 O\n0.522422 0.306992 0.015574 O\n0.007522 0.305926 0.018564 O\n0.493094 0.693147 0.981211 O\n0.756815 0.193004 0.484477 O\n0.238939 0.194088 0.481408 O\n0.000982 0.691819 0.981079 O\n0.169391 0.016536 0.824358 O\n0.930639 0.516867 0.345756 O\n0.595008 0.483420 0.675647 O\n0.761838 0.806805 0.518758 O\n0.269865 0.808186 0.518890 O\n0.353963 0.986781 0.196613 F\n0.650598 0.018938 0.789556 F\n0.407193 0.513265 0.303299 F\n0.111081 0.481092 0.710471 F\n",
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"formula_full": "Li1 Fe8 O12 F4",
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"spacegroup": 5
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{
"id": "mp-1043110",
"created_at": "2022-09-04T14:41:49.268965Z",
"structure_string": "Mg1 Co4 Cu3 O12\n1.0\n-3.601686 3.601686 3.601686\n3.601686 -3.601686 3.601686\n3.601686 3.601686 -3.601686\nMg Co Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.305655 0.133727 0.828071 O\n0.694345 0.866273 0.171929 O\n0.694345 0.522416 0.828071 O\n0.477584 0.171929 0.305655 O\n0.171929 0.305655 0.477584 O\n0.828071 0.305655 0.133727 O\n0.866273 0.171929 0.694345 O\n0.828071 0.694345 0.522416 O\n0.305655 0.477584 0.171929 O\n0.522416 0.828071 0.694345 O\n0.171929 0.694345 0.866273 O\n0.133727 0.828071 0.305655 O\n",
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"formula_full": "Mg1 Co4 Cu3 O12",
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"spacegroup": 204
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{
"id": "mp-1045900",
"created_at": "2022-09-04T14:41:49.271849Z",
"structure_string": "Y1 Cu3 W4 O12\n1.0\n6.659394 0.000000 0.000000\n-2.178564 6.359754 0.000000\n-2.229462 -3.158646 5.551101\nY Cu W O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.705476 0.881288 0.175183 O\n0.294524 0.118712 0.824817 O\n0.292010 0.463015 0.166584 O\n0.121404 0.830922 0.287279 O\n0.191943 0.724655 0.895013 O\n0.835743 0.705514 0.545020 O\n0.533801 0.827917 0.710313 O\n0.808057 0.275345 0.104987 O\n0.707990 0.536985 0.833416 O\n0.878596 0.169078 0.712721 O\n0.164257 0.294486 0.454980 O\n0.466199 0.172083 0.289687 O\n",
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{
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{
"id": "mp-1198866",
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"structure_string": "Rb4 I12 O36\n1.0\n7.114410 0.000000 0.000000\n2.374936 7.104008 0.000000\n1.572212 3.010888 18.061900\nRb I O\n4 12 36\ndirect\n0.542043 0.091355 0.172052 Rb\n0.457957 0.908645 0.827948 Rb\n0.305264 0.827425 0.495310 Rb\n0.694736 0.172575 0.504690 Rb\n0.978173 0.492391 0.605181 I\n0.021827 0.507609 0.394819 I\n0.107110 0.137903 0.031329 I\n0.892890 0.862097 0.968671 I\n0.520080 0.638845 0.075301 I\n0.479920 0.361155 0.924698 I\n0.060194 0.565860 0.165629 I\n0.939806 0.434140 0.834371 I\n0.516721 0.597138 0.304604 I\n0.483279 0.402862 0.695396 I\n0.020768 0.948759 0.699061 I\n0.979232 0.051241 0.300939 I\n0.775443 0.612323 0.298424 O\n0.224557 0.387677 0.701576 O\n0.807524 0.488368 0.685785 O\n0.192476 0.511632 0.314215 O\n0.981171 0.739155 0.594401 O\n0.018829 0.260845 0.405599 O\n0.802139 0.518313 0.530859 O\n0.197861 0.481687 0.469141 O\n0.152909 0.997442 0.954146 O\n0.847091 0.002558 0.045854 O\n0.343974 0.218738 0.008627 O\n0.656026 0.781262 0.991373 O\n0.051594 0.595276 0.064381 O\n0.948406 0.404724 0.935619 O\n0.242501 0.947167 0.102471 O\n0.757499 0.052833 0.897529 O\n0.654999 0.397086 0.062799 O\n0.345001 0.602914 0.937201 O\n0.337768 0.528058 0.166004 O\n0.662232 0.471942 0.833996 O\n0.652076 0.671735 0.150340 O\n0.347924 0.328265 0.849660 O\n0.075178 0.316098 0.186239 O\n0.924822 0.683902 0.813761 O\n0.520524 0.531018 0.406328 O\n0.479476 0.468982 0.593673 O\n0.382722 0.853091 0.296233 O\n0.617278 0.146909 0.703767 O\n0.048545 0.066564 0.773288 O\n0.951455 0.933436 0.226712 O\n0.021416 0.123349 0.614413 O\n0.978584 0.876651 0.385587 O\n0.290359 0.794330 0.693556 O\n0.709641 0.205670 0.306444 O\n0.512639 0.082241 0.367021 O\n0.487361 0.917759 0.632979 O\n",
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{
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{
"id": "mp-1226373",
"created_at": "2022-09-04T14:41:49.262454Z",
"structure_string": "Cr12 Sb4 As8\n1.0\n3.697590 0.000000 0.000000\n0.000000 8.696758 0.000000\n0.000000 2.949097 12.969180\nCr Sb As\n12 4 8\ndirect\n0.000000 0.027513 0.735239 Cr\n0.000000 0.354687 0.075711 Cr\n0.000000 0.694766 0.400772 Cr\n0.000000 0.826312 0.589563 Cr\n0.000000 0.147730 0.929230 Cr\n0.000000 0.494011 0.257850 Cr\n0.500000 0.294801 0.597768 Cr\n0.500000 0.638762 0.932448 Cr\n0.500000 0.963695 0.264010 Cr\n0.500000 0.531698 0.733641 Cr\n0.500000 0.850554 0.081247 Cr\n0.500000 0.182884 0.415247 Cr\n0.000000 0.850312 0.931653 Sb\n0.000000 0.182694 0.268130 Sb\n0.000000 0.516688 0.592677 Sb\n0.000000 0.458477 0.874825 Sb\n0.000000 0.795502 0.212186 As\n0.000000 0.128463 0.546240 As\n0.500000 0.146031 0.067887 As\n0.500000 0.482203 0.399196 As\n0.500000 0.819726 0.731561 As\n0.500000 0.537272 0.121350 As\n0.500000 0.870400 0.453648 As\n0.500000 0.204820 0.787920 As\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"Sb",
"As"
],
"chemical_system": "As-Cr-Sb",
"density": 6.8100373731779325,
"density_atomic": 0.05754698630301681,
"volume": 417.0505102322246,
"volume_molar": 10.464736986034488,
"formula_full": "Cr12 Sb4 As8",
"formula_reduced": "Cr3SbAs2",
"formula_anonymous": "AB2C3",
"energy": -171.64806793,
"energy_per_atom": -7.1520028304166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.88006793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.3541487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.666000Z",
"spacegroup": 6
},
{
"id": "mp-1227166",
"created_at": "2022-09-04T14:41:49.266974Z",
"structure_string": "Ca2 Nd2 Mn4 O12\n1.0\n5.454271 0.000000 0.000000\n0.000000 5.527028 0.000000\n0.000000 0.000000 7.695585\nCa Nd Mn O\n2 2 4 12\ndirect\n0.506596 0.292551 0.500000 Ca\n0.006596 0.707449 0.000000 Ca\n0.989813 0.794307 0.500000 Nd\n0.489813 0.205693 0.000000 Nd\n0.999674 0.252075 0.749825 Mn\n0.499674 0.747925 0.249825 Mn\n0.999674 0.252075 0.250175 Mn\n0.499674 0.747925 0.750175 Mn\n0.423166 0.731288 0.500000 O\n0.077130 0.230651 0.500000 O\n0.577130 0.769349 0.000000 O\n0.923166 0.268712 0.000000 O\n0.791044 0.541353 0.711309 O\n0.710930 0.039118 0.291819 O\n0.210930 0.960882 0.208181 O\n0.291044 0.458647 0.788691 O\n0.210930 0.960882 0.791819 O\n0.291044 0.458647 0.211309 O\n0.791044 0.541353 0.288691 O\n0.710930 0.039118 0.708181 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O",
"density": 5.5858334553703015,
"density_atomic": 0.08621046330692307,
"volume": 231.99040154553856,
"volume_molar": 6.985394265380774,
"formula_full": "Ca2 Nd2 Mn4 O12",
"formula_reduced": "CaNdMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -164.59632327000003,
"energy_per_atom": -8.2298161635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.68032327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.252000Z",
"spacegroup": 31
},
{
"id": "mp-1219468",
"created_at": "2022-09-04T14:41:49.278771Z",
"structure_string": "Sb1 Pd6 S1\n1.0\n7.367755 -2.264890 0.000000\n7.367755 2.264890 0.000000\n6.671514 0.000000 3.860625\nSb Pd S\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Sb\n0.629500 0.629500 0.629500 Pd\n0.118741 0.118741 0.118741 Pd\n0.881259 0.881259 0.881259 Pd\n0.370500 0.370500 0.370500 Pd\n0.246243 0.246243 0.246243 Pd\n0.753757 0.753757 0.753757 Pd\n0.000000 0.000000 0.000000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sb",
"Pd",
"S"
],
"chemical_system": "Pd-S-Sb",
"density": 10.211593417851129,
"density_atomic": 0.06208977449716027,
"volume": 128.8456926247314,
"volume_molar": 9.699086216322831,
"formula_full": "Sb1 Pd6 S1",
"formula_reduced": "SbPd6S",
"formula_anonymous": "ABC6",
"energy": -41.03586083,
"energy_per_atom": -5.12948260375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.53286083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.028815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.772000Z",
"spacegroup": 166
}
]
}