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{
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"results": [
{
"id": "mp-1360376",
"created_at": "2022-09-04T14:45:19.333725Z",
"structure_string": "Li3 Mn4 P6 O24\n1.0\n8.354772 0.000000 0.000000\n-4.088035 7.411217 0.000000\n-0.122388 -4.818453 7.021662\nLi Mn P O\n3 4 6 24\ndirect\n0.494632 0.486967 0.492756 Li\n0.606717 0.849195 0.640249 Li\n0.497613 0.999363 0.015813 Li\n0.784260 0.860724 0.856452 Mn\n0.209862 0.635828 0.649182 Mn\n0.783530 0.364673 0.353448 Mn\n0.219172 0.138031 0.145539 Mn\n0.281269 0.541401 0.971292 P\n0.016084 0.256528 0.528509 P\n0.710814 0.967336 0.251132 P\n0.293387 0.039598 0.751490 P\n0.983535 0.747351 0.462495 P\n0.711864 0.453332 0.034444 P\n0.076898 0.004266 0.795714 O\n0.701250 0.617509 0.978246 O\n0.926852 0.472095 0.884818 O\n0.189777 0.421393 0.552036 O\n0.473813 0.741330 0.937144 O\n0.822065 0.084490 0.719513 O\n0.533602 0.779334 0.434564 O\n0.319017 0.060596 0.919013 O\n0.698182 0.135899 0.297442 O\n0.678218 0.444729 0.230956 O\n0.095928 0.689483 0.526874 O\n0.842725 0.805709 0.603696 O\n0.151059 0.197431 0.376486 O\n0.900833 0.320924 0.477113 O\n0.321014 0.559086 0.769618 O\n0.320026 0.873316 0.707779 O\n0.669893 0.939350 0.096858 O\n0.477887 0.232049 0.579817 O\n0.180987 0.912542 0.265483 O\n0.527371 0.256945 0.054602 O\n0.813939 0.580124 0.438278 O\n0.070687 0.525072 0.120790 O\n0.294822 0.375822 0.018131 O\n0.928344 0.993662 0.201134 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.0951825901668375,
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"volume": 434.7744879332157,
"volume_molar": 7.07641395997499,
"formula_full": "Li3 Mn4 P6 O24",
"formula_reduced": "Li3Mn4(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -149.82504098,
"energy_per_atom": -4.0493254318918925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -139.28904098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.706000Z",
"spacegroup": 1
},
{
"id": "mp-768497",
"created_at": "2022-09-04T14:45:19.350642Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n8.670332 0.000000 0.000000\n-2.262214 8.805291 0.000000\n-2.091263 -3.976042 11.726275\nLi Mn P O\n6 12 12 48\ndirect\n0.495767 0.245558 0.745778 Li\n0.500000 0.000000 0.500000 Li\n0.006952 0.129462 0.147368 Li\n0.504233 0.754442 0.254222 Li\n0.500000 0.500000 0.000000 Li\n0.993048 0.870538 0.852632 Li\n0.614135 0.645081 0.710493 Mn\n0.262646 0.245480 0.508359 Mn\n0.932147 0.236687 0.617131 Mn\n0.067853 0.763313 0.382869 Mn\n0.385865 0.354919 0.289507 Mn\n0.737354 0.754520 0.491641 Mn\n0.273719 0.739592 0.009817 Mn\n0.624222 0.148259 0.213709 Mn\n0.936661 0.736579 0.121419 Mn\n0.063339 0.263421 0.878581 Mn\n0.726281 0.260408 0.990183 Mn\n0.375778 0.851741 0.786291 Mn\n0.126767 0.991037 0.643289 P\n0.349049 0.633030 0.499256 P\n0.708889 0.020501 0.729374 P\n0.650951 0.366970 0.500744 P\n0.129546 0.484283 0.141531 P\n0.291111 0.979499 0.270626 P\n0.710270 0.521114 0.229481 P\n0.873233 0.008963 0.356711 P\n0.340533 0.126607 0.000797 P\n0.289730 0.478886 0.770519 P\n0.659467 0.873393 0.999203 P\n0.870454 0.515717 0.858469 P\n0.037806 0.113649 0.699519 O\n0.408072 0.677707 0.633869 O\n0.170486 0.383239 0.651580 O\n0.168926 0.909831 0.732127 O\n0.180642 0.659527 0.471213 O\n0.536670 0.021454 0.745507 O\n0.278693 0.084162 0.613191 O\n0.478960 0.739522 0.458446 O\n0.000791 0.134092 0.464456 O\n0.670547 0.547736 0.551566 O\n0.329453 0.452264 0.448434 O\n0.521040 0.260478 0.541554 O\n0.725166 0.099978 0.634011 O\n0.046976 0.604477 0.205773 O\n0.736938 0.853617 0.685290 O\n0.819358 0.340473 0.528787 O\n0.177823 0.379749 0.214498 O\n0.263062 0.146383 0.314710 O\n0.829514 0.616761 0.348420 O\n0.591928 0.322293 0.366131 O\n0.274834 0.900022 0.365989 O\n0.534103 0.520266 0.244896 O\n0.279778 0.580128 0.111310 O\n0.004437 0.638243 0.964583 O\n0.999209 0.865908 0.535544 O\n0.721307 0.915838 0.386809 O\n0.463330 0.978546 0.254493 O\n0.725846 0.602095 0.134288 O\n0.397305 0.177100 0.132660 O\n0.167939 0.885019 0.151487 O\n0.731557 0.355274 0.180700 O\n0.831074 0.090169 0.267873 O\n0.161065 0.136010 0.965277 O\n0.268443 0.644726 0.819300 O\n0.962194 0.886351 0.300481 O\n0.274154 0.397905 0.865712 O\n0.463897 0.234178 0.956227 O\n0.675562 0.054394 0.048539 O\n0.324438 0.945606 0.951461 O\n0.995563 0.361757 0.035417 O\n0.536103 0.765822 0.043773 O\n0.720222 0.419872 0.888690 O\n0.465897 0.479734 0.755104 O\n0.838935 0.863990 0.034723 O\n0.822177 0.620251 0.785502 O\n0.832061 0.114981 0.848513 O\n0.602695 0.822900 0.867340 O\n0.953024 0.395523 0.794227 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.413966835639767,
"density_atomic": 0.08712746674728768,
"volume": 895.240076544842,
"volume_molar": 6.911874044802837,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -620.53132295,
"energy_per_atom": -7.955529781410257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.53932295,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 54.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.751000Z",
"spacegroup": 2
},
{
"id": "mp-1219649",
"created_at": "2022-09-04T14:45:17.095874Z",
"structure_string": "Rb2 W1 O2 F4\n1.0\n3.069767 5.334840 0.000000\n-3.069767 5.334840 0.000000\n0.000000 0.172250 4.976755\nRb W O F\n2 1 2 4\ndirect\n0.328972 0.328972 0.313907 Rb\n0.671028 0.671028 0.686093 Rb\n0.000000 0.000000 0.000000 W\n0.145022 0.145022 0.786840 O\n0.854978 0.854978 0.213160 O\n0.696003 0.157539 0.779006 F\n0.157539 0.696003 0.779006 F\n0.303997 0.842461 0.220994 F\n0.842461 0.303997 0.220994 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Rb",
"W",
"O",
"F"
],
"chemical_system": "F-O-Rb-W",
"density": 4.714214731791473,
"density_atomic": 0.055212757842048245,
"volume": 163.0058043060818,
"volume_molar": 10.90715442475821,
"formula_full": "Rb2 W1 O2 F4",
"formula_reduced": "Rb2W(OF2)2",
"formula_anonymous": "AB2C2D4",
"energy": -56.60756604,
"energy_per_atom": -6.2897295600000005,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -48.94756604,
"band_gap": 3.1963,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.241000Z",
"spacegroup": 12
},
{
"id": "mp-1206075",
"created_at": "2022-09-04T14:45:18.604544Z",
"structure_string": "Ba2 Pa1 In1 O6\n1.0\n-4.363241 -4.363241 0.000000\n-4.363241 0.000000 -4.363241\n0.000000 -4.363241 -4.363241\nBa Pa In O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 In\n0.750972 0.750972 0.249028 O\n0.249028 0.249028 0.750972 O\n0.750972 0.249028 0.750972 O\n0.249028 0.750972 0.249028 O\n0.249028 0.750972 0.750972 O\n0.750972 0.249028 0.249028 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pa",
"In",
"O"
],
"chemical_system": "Ba-In-O-Pa",
"density": 7.161603720673681,
"density_atomic": 0.060192502532072534,
"volume": 166.13364753644646,
"volume_molar": 10.004802104367078,
"formula_full": "Ba2 Pa1 In1 O6",
"formula_reduced": "Ba2PaInO6",
"formula_anonymous": "ABC2D6",
"energy": -78.45556122,
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"energy_above_hull": null,
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"energy_uncorrected": -74.33356122,
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"total_magnetization": 2.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.992000Z",
"spacegroup": 225
},
{
"id": "mp-1033386",
"created_at": "2022-09-04T14:45:18.719518Z",
"structure_string": "Ba1 Mg6 Nb1 O8\n1.0\n8.977969 -0.000000 0.000000\n0.000000 4.675012 0.000000\n0.000000 0.000000 4.675012\nBa Mg Nb O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.270878 -0.000000 0.500000 Mg\n0.729122 0.000000 0.500000 Mg\n0.270878 0.500000 -0.000000 Mg\n0.729122 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Nb\n0.283419 0.000000 -0.000000 O\n0.716581 -0.000000 0.000000 O\n0.263032 0.500000 0.500000 O\n0.736968 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mg",
"Nb",
"O"
],
"chemical_system": "Ba-Mg-Nb-O",
"density": 4.265663056305578,
"density_atomic": 0.08154107284492645,
"volume": 196.22013105503962,
"volume_molar": 7.385407807244349,
"formula_full": "Ba1 Mg6 Nb1 O8",
"formula_reduced": "BaMg6NbO8",
"formula_anonymous": "ABC6D8",
"energy": -100.26022924,
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"updated_at": "2021-11-28T01:37:04.044000Z",
"spacegroup": 123
},
{
"id": "mp-1217718",
"created_at": "2022-09-04T14:45:17.131385Z",
"structure_string": "Tb4 Al2 Fe2 O12\n1.0\n5.450671 0.000000 0.000000\n0.000000 5.259744 0.000000\n0.000000 5.274142 7.483540\nTb Al Fe O\n4 2 2 12\ndirect\n0.561138 0.735489 0.749944 Tb\n0.061138 0.264511 0.750056 Tb\n0.438862 0.264511 0.250056 Tb\n0.938862 0.735489 0.249944 Tb\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.975503 0.837410 0.753744 O\n0.475503 0.162590 0.746256 O\n0.024497 0.162590 0.246256 O\n0.524497 0.837410 0.253744 O\n0.800621 0.250499 0.954114 O\n0.300621 0.749501 0.545886 O\n0.206470 0.351411 0.451618 O\n0.706470 0.648589 0.048382 O\n0.199379 0.749501 0.045886 O\n0.699379 0.250499 0.454114 O\n0.793530 0.648589 0.548382 O\n0.293530 0.351411 0.951618 O\n",
"nsites": 20,
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"volume": 214.54661171458784,
"volume_molar": 6.460149476631565,
"formula_full": "Tb4 Al2 Fe2 O12",
"formula_reduced": "Tb2AlFeO6",
"formula_anonymous": "ABC2D6",
"energy": -167.93340547,
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"updated_at": "2021-11-28T01:36:57.209000Z",
"spacegroup": 14
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{
"id": "mp-1113498",
"created_at": "2022-09-04T14:45:17.191759Z",
"structure_string": "Rb2 La1 Au1 Cl6\n1.0\n0.000000 5.519258 5.519258\n5.519258 0.000000 5.519258\n5.519258 5.519258 0.000000\nRb La Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Au\n0.749373 0.250627 0.250627 Cl\n0.250627 0.250627 0.749373 Cl\n0.250627 0.749373 0.749373 Cl\n0.250627 0.749373 0.250627 Cl\n0.749373 0.250627 0.749373 Cl\n0.749373 0.749373 0.250627 Cl\n",
"nsites": 10,
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"elements": [
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"La",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-La-Rb",
"density": 3.5532297381472073,
"density_atomic": 0.029739106549245758,
"volume": 336.25758001306264,
"volume_molar": 20.24990478455626,
"formula_full": "Rb2 La1 Au1 Cl6",
"formula_reduced": "Rb2LaAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.77626906,
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"updated_at": "2021-11-28T01:37:03.826000Z",
"spacegroup": 225
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{
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