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{
"id": "mp-571167",
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"structure_string": "Nd12 Ni12 Sb36\n1.0\n6.268615 0.000000 0.000000\n0.000000 12.606106 0.000000\n0.000000 0.000000 18.534855\nNd Ni Sb\n12 12 36\ndirect\n0.440346 0.694323 0.750000 Nd\n0.972431 0.700496 0.916393 Nd\n0.527569 0.700496 0.083607 Nd\n0.527569 0.700496 0.416393 Nd\n0.472431 0.299504 0.583607 Nd\n0.472431 0.299504 0.916393 Nd\n0.559654 0.305677 0.250000 Nd\n0.059654 0.694323 0.250000 Nd\n0.940346 0.305677 0.750000 Nd\n0.027569 0.299504 0.416393 Nd\n0.972431 0.700496 0.583607 Nd\n0.027569 0.299504 0.083607 Nd\n0.750000 0.103470 0.000000 Ni\n0.250000 0.896530 0.500000 Ni\n0.750000 0.103470 0.500000 Ni\n0.250000 0.896530 0.000000 Ni\n0.326653 0.100192 0.175937 Ni\n0.673347 0.899808 0.824063 Ni\n0.173347 0.100192 0.675937 Ni\n0.326653 0.100192 0.324063 Ni\n0.826653 0.899808 0.324063 Ni\n0.173347 0.100192 0.824063 Ni\n0.673347 0.899808 0.675937 Ni\n0.826653 0.899808 0.175937 Ni\n0.040972 0.025863 0.086732 Sb\n0.795617 0.503694 0.166008 Sb\n0.684307 0.057314 0.250000 Sb\n0.750000 0.496343 0.000000 Sb\n0.944869 0.777299 0.750000 Sb\n0.295617 0.496306 0.166008 Sb\n0.250000 0.503657 0.000000 Sb\n0.204383 0.496306 0.833992 Sb\n0.704383 0.503694 0.666008 Sb\n0.795617 0.503694 0.333992 Sb\n0.055131 0.222701 0.250000 Sb\n0.540972 0.974137 0.086732 Sb\n0.973650 0.226485 0.584141 Sb\n0.959028 0.974137 0.586732 Sb\n0.473650 0.773515 0.915859 Sb\n0.526350 0.226485 0.084141 Sb\n0.973650 0.226485 0.915859 Sb\n0.459028 0.025863 0.586732 Sb\n0.540972 0.974137 0.413268 Sb\n0.444869 0.222701 0.750000 Sb\n0.026350 0.773515 0.415859 Sb\n0.555131 0.777299 0.250000 Sb\n0.815693 0.057314 0.750000 Sb\n0.040972 0.025863 0.413268 Sb\n0.526350 0.226485 0.415859 Sb\n0.250000 0.503657 0.500000 Sb\n0.750000 0.496343 0.500000 Sb\n0.459028 0.025863 0.913268 Sb\n0.473650 0.773515 0.584141 Sb\n0.204383 0.496306 0.666008 Sb\n0.315693 0.942686 0.750000 Sb\n0.704383 0.503694 0.833992 Sb\n0.295617 0.496306 0.333992 Sb\n0.026350 0.773515 0.084141 Sb\n0.959028 0.974137 0.913268 Sb\n0.184307 0.942686 0.250000 Sb\n",
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{
"id": "mp-1228435",
"created_at": "2022-09-04T14:41:32.467044Z",
"structure_string": "Ba6 Bi4 Pb2 O18\n1.0\n3.096731 5.375562 0.000000\n-3.096731 5.375562 0.000000\n0.000000 0.118685 15.241222\nBa Bi Pb O\n6 4 2 18\ndirect\n0.666979 0.666979 0.916203 Ba\n0.000330 0.000330 0.251221 Ba\n0.333581 0.333581 0.583460 Ba\n0.999670 0.999670 0.748779 Ba\n0.333021 0.333021 0.083797 Ba\n0.666419 0.666419 0.416540 Ba\n0.666853 0.666853 0.167445 Bi\n0.000000 0.000000 0.500000 Bi\n0.333147 0.333147 0.832555 Bi\n0.000000 0.000000 0.000000 Bi\n0.333443 0.333443 0.333717 Pb\n0.666557 0.666557 0.666283 Pb\n0.518462 0.518462 0.769229 O\n0.851166 0.851166 0.102580 O\n0.184637 0.184637 0.435595 O\n0.148834 0.148834 0.897420 O\n0.481538 0.481538 0.230771 O\n0.815363 0.815363 0.564405 O\n0.480069 0.979561 0.259624 O\n0.814144 0.312177 0.592790 O\n0.147886 0.644934 0.925827 O\n0.355066 0.852114 0.074173 O\n0.687823 0.185856 0.407210 O\n0.020439 0.519931 0.740376 O\n0.979561 0.480069 0.259624 O\n0.312177 0.814144 0.592790 O\n0.644934 0.147886 0.925827 O\n0.852114 0.355066 0.074173 O\n0.185856 0.687823 0.407210 O\n0.519931 0.020439 0.740376 O\n",
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"formula_full": "Ba6 Bi4 Pb2 O18",
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{
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"structure_string": "Ce2 Fe17 C1\n1.0\n4.293093 4.846722 0.000000\n-4.293093 4.846722 0.000000\n0.000000 1.006676 6.408755\nCe Fe C\n2 17 1\ndirect\n0.335161 0.335161 0.355159 Ce\n0.664839 0.664839 0.644841 Ce\n0.715799 0.284201 0.000000 Fe\n0.287548 0.999501 0.713527 Fe\n0.000499 0.712452 0.286473 Fe\n0.712452 0.000499 0.286473 Fe\n0.999501 0.287549 0.713527 Fe\n0.284201 0.715799 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.656021 0.656021 0.147371 Fe\n0.657312 0.152233 0.656632 Fe\n0.152233 0.657312 0.656632 Fe\n0.343979 0.343979 0.852629 Fe\n0.342688 0.847767 0.343368 Fe\n0.847767 0.342688 0.343368 Fe\n0.096048 0.096048 0.096882 Fe\n0.903952 0.903952 0.903118 Fe\n0.500000 0.500000 0.000000 C\n",
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"density": 7.730568329416762,
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"volume": 266.6994201960468,
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"formula_full": "Ce2 Fe17 C1",
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{
"id": "mp-551900",
"created_at": "2022-09-04T14:45:05.614738Z",
"structure_string": "Pr1 Bi2 Br1 O4\n1.0\n3.993484 0.000000 0.000000\n0.000000 3.993484 0.000000\n0.000000 0.000000 9.465344\nPr Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.728139 Bi\n0.500000 0.500000 0.271861 Bi\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.842833 O\n0.000000 0.500000 0.157167 O\n0.500000 0.000000 0.157167 O\n0.500000 0.000000 0.842833 O\n",
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{
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"created_at": "2022-09-04T14:39:13.173264Z",
"structure_string": "Nb4 Fe4 P4\n1.0\n3.597339 0.000000 0.000000\n0.000000 6.153310 0.000000\n0.000000 0.000000 6.975950\nNb Fe P\n4 4 4\ndirect\n0.250000 0.522575 0.176510 Nb\n0.750000 0.477425 0.823490 Nb\n0.750000 0.977425 0.676510 Nb\n0.250000 0.022575 0.323490 Nb\n0.250000 0.641102 0.562029 Fe\n0.750000 0.358898 0.437971 Fe\n0.750000 0.858898 0.062029 Fe\n0.250000 0.141102 0.937971 Fe\n0.250000 0.777793 0.881373 P\n0.750000 0.222207 0.118627 P\n0.750000 0.722207 0.381373 P\n0.250000 0.277793 0.618627 P\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:18.212494Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n5.138782 0.000000 0.000000\n0.000000 5.874413 0.000000\n0.000000 0.000000 14.594848\nTa Mn O\n8 4 24\ndirect\n0.239251 0.675114 0.162748 Ta\n0.739251 0.824886 0.337252 Ta\n0.260749 0.675114 0.837252 Ta\n0.760749 0.824886 0.662748 Ta\n0.760749 0.324886 0.837252 Ta\n0.260749 0.175114 0.662748 Ta\n0.739251 0.324886 0.162748 Ta\n0.239251 0.175114 0.337252 Ta\n0.750000 0.829062 0.000000 Mn\n0.250000 0.670938 0.500000 Mn\n0.250000 0.170938 0.000000 Mn\n0.750000 0.329062 0.500000 Mn\n0.563399 0.598904 0.100259 O\n0.063399 0.901096 0.399741 O\n0.936601 0.598904 0.899741 O\n0.436601 0.901096 0.600259 O\n0.436601 0.401096 0.899741 O\n0.936601 0.098904 0.600259 O\n0.063399 0.401096 0.100259 O\n0.563399 0.098904 0.399741 O\n0.099191 0.879630 0.082076 O\n0.599191 0.620370 0.417924 O\n0.400809 0.879630 0.917924 O\n0.900809 0.620370 0.582076 O\n0.900809 0.120370 0.917924 O\n0.400809 0.379630 0.582076 O\n0.599191 0.120370 0.082076 O\n0.099191 0.379630 0.417924 O\n0.414740 0.870374 0.255332 O\n0.914740 0.629626 0.244668 O\n0.085260 0.870374 0.744668 O\n0.585260 0.629626 0.755332 O\n0.585260 0.129626 0.744668 O\n0.085260 0.370374 0.755332 O\n0.914740 0.129626 0.255332 O\n0.414740 0.370374 0.244668 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.731405262299396,
"density_atomic": 0.08171057260645466,
"volume": 440.57946054775545,
"volume_molar": 7.37008757606514,
"formula_full": "Ta8 Mn4 O24",
"formula_reduced": "Ta2MnO6",
"formula_anonymous": "AB2C6",
"energy": -361.8329209,
"energy_per_atom": -10.050914469444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.6729209,
"band_gap": 2.0483,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0029248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.568000Z",
"spacegroup": 60
},
{
"id": "mp-760162",
"created_at": "2022-09-04T14:41:46.879943Z",
"structure_string": "Bi16 O16 F16\n1.0\n5.828260 0.000000 0.000000\n0.000000 11.901674 0.000000\n0.000000 0.000000 12.086765\nBi O F\n16 16 16\ndirect\n0.210209 0.013279 0.114770 Bi\n0.289791 0.513279 0.114770 Bi\n0.717281 0.727706 0.141375 Bi\n0.782719 0.227706 0.141375 Bi\n0.282719 0.227706 0.358625 Bi\n0.217281 0.727706 0.358625 Bi\n0.789791 0.513279 0.385230 Bi\n0.710209 0.013279 0.385230 Bi\n0.210209 0.486721 0.614770 Bi\n0.289791 0.986721 0.614770 Bi\n0.782719 0.272294 0.641375 Bi\n0.717281 0.772294 0.641375 Bi\n0.217281 0.772294 0.858625 Bi\n0.282719 0.272294 0.858625 Bi\n0.789791 0.986721 0.885230 Bi\n0.710209 0.486721 0.885230 Bi\n0.906955 0.087166 0.041657 O\n0.593045 0.587166 0.041657 O\n0.071361 0.144702 0.234641 O\n0.428639 0.644702 0.234641 O\n0.571361 0.144702 0.265359 O\n0.928639 0.644702 0.265359 O\n0.093045 0.587166 0.458343 O\n0.406955 0.087166 0.458343 O\n0.906955 0.412834 0.541657 O\n0.593045 0.912834 0.541657 O\n0.071361 0.355298 0.734641 O\n0.428639 0.855298 0.734641 O\n0.928639 0.855298 0.765359 O\n0.571361 0.355298 0.765359 O\n0.093045 0.912834 0.958343 O\n0.406955 0.412834 0.958343 O\n0.449503 0.157454 0.029673 F\n0.050497 0.657454 0.029673 F\n0.488605 0.388924 0.221471 F\n0.011395 0.888924 0.221471 F\n0.511395 0.888924 0.278529 F\n0.988605 0.388924 0.278529 F\n0.949503 0.157454 0.470327 F\n0.550497 0.657454 0.470327 F\n0.449503 0.342546 0.529673 F\n0.050497 0.842546 0.529673 F\n0.011395 0.611076 0.721471 F\n0.488605 0.111076 0.721471 F\n0.511395 0.611076 0.778529 F\n0.988605 0.111076 0.778529 F\n0.949503 0.342546 0.970327 F\n0.550497 0.842546 0.970327 F\n",
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"elements": [
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],
"chemical_system": "Bi-F-O",
"density": 7.731487580667601,
"density_atomic": 0.05725114690621961,
"volume": 838.4111514591407,
"volume_molar": 10.518812435084634,
"formula_full": "Bi16 O16 F16",
"formula_reduced": "BiOF",
"formula_anonymous": "ABC",
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"formation_energy": null,
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"band_gap": 3.2117,
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"total_magnetization": 0.0001762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.123000Z",
"spacegroup": 61
}
]
}