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{
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"results": [
{
"id": "mp-1278019",
"created_at": "2022-09-04T14:45:40.182131Z",
"structure_string": "La4 Mn4 O12\n1.0\n-3.942207 3.941858 -0.000166\n-3.942208 -3.941860 -0.000144\n-3.941897 -0.000022 7.897627\nLa Mn O\n4 4 12\ndirect\n0.750004 0.750002 0.499996 La\n0.499935 0.500061 0.000009 La\n0.250002 0.250002 0.499997 La\n0.000060 0.999933 0.000007 La\n0.374173 0.874173 0.251642 Mn\n0.125831 0.625834 0.748352 Mn\n0.626180 0.126174 0.747607 Mn\n0.873827 0.373834 0.252350 Mn\n0.885694 0.385695 0.746752 O\n0.614289 0.114289 0.253265 O\n0.367540 0.867539 0.746800 O\n0.132462 0.632462 0.253218 O\n0.749972 0.249972 0.500061 O\n0.500973 0.000973 0.997927 O\n0.249955 0.749955 0.500091 O\n0.999117 0.499118 0.001893 O\n0.367575 0.385698 0.746740 O\n0.132427 0.114286 0.253277 O\n0.885699 0.867576 0.746740 O\n0.614285 0.632426 0.253277 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 245.45715843443807,
"volume_molar": 7.390887793209036,
"formula_full": "La4 Mn4 O12",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.006000Z",
"spacegroup": 139
},
{
"id": "mp-1209827",
"created_at": "2022-09-04T14:45:39.871946Z",
"structure_string": "Nd2 Zn6 P6\n1.0\n2.026347 -3.509736 0.000000\n2.026347 3.509736 0.000000\n0.000000 0.000000 20.093137\nNd Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.129372 Zn\n0.666667 0.333333 0.870628 Zn\n0.666667 0.333333 0.629372 Zn\n0.333333 0.666667 0.370628 Zn\n0.333333 0.666667 0.587486 P\n0.666667 0.333333 0.412514 P\n0.666667 0.333333 0.087486 P\n0.333333 0.666667 0.912514 P\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nd",
"Zn",
"P"
],
"chemical_system": "Nd-P-Zn",
"density": 5.036075783345261,
"density_atomic": 0.04898487752231064,
"volume": 285.80249064874283,
"volume_molar": 12.293877344609381,
"formula_full": "Nd2 Zn6 P6",
"formula_reduced": "Nd(ZnP)3",
"formula_anonymous": "AB3C3",
"energy": -57.88860863,
"energy_per_atom": -4.134900616428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -57.88860863,
"band_gap": 0.0524,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.345000Z",
"spacegroup": 194
},
{
"id": "mp-1223089",
"created_at": "2022-09-04T14:45:39.923414Z",
"structure_string": "La3 Nd1 Cu2 O8\n1.0\n4.004066 0.000000 0.000000\n0.000000 4.004066 0.000000\n0.000000 0.000000 12.619318\nLa Nd Cu O\n3 1 2 8\ndirect\n0.000000 0.000000 0.649266 La\n0.000000 0.000000 0.349182 La\n0.500000 0.500000 0.851187 La\n0.500000 0.500000 0.149936 Nd\n0.000000 0.000000 0.001202 Cu\n0.500000 0.500000 0.500019 Cu\n0.500000 0.000000 0.248023 O\n0.000000 0.500000 0.750148 O\n0.000000 0.500000 0.248023 O\n0.500000 0.000000 0.750148 O\n0.500000 0.000000 0.001917 O\n0.000000 0.500000 0.499515 O\n0.500000 0.000000 0.499515 O\n0.000000 0.500000 0.001917 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"La",
"Nd",
"Cu",
"O"
],
"chemical_system": "Cu-La-Nd-O",
"density": 6.697692288156473,
"density_atomic": 0.06919738718591585,
"volume": 202.31977780296162,
"volume_molar": 8.70284414615256,
"formula_full": "La3 Nd1 Cu2 O8",
"formula_reduced": "La3Nd(CuO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -110.15327072,
"energy_per_atom": -7.868090765714285,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -104.65727072,
"band_gap": 0.0,
"is_gap_direct": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.628000Z",
"spacegroup": 99
},
{
"id": "mp-1199025",
"created_at": "2022-09-04T14:45:39.958249Z",
"structure_string": "Rb8 Zn14 As14\n1.0\n4.547233 0.000000 0.000000\n-2.273616 12.369894 0.000000\n0.000000 0.000000 17.331167\nRb Zn As\n8 14 14\ndirect\n0.140019 0.280038 0.887626 Rb\n0.859981 0.719962 0.112374 Rb\n0.140019 0.280038 0.612374 Rb\n0.859981 0.719962 0.387626 Rb\n0.712981 0.425962 0.250000 Rb\n0.287019 0.574038 0.750000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.148384 0.296767 0.390585 Zn\n0.851616 0.703233 0.609415 Zn\n0.148384 0.296767 0.109415 Zn\n0.851616 0.703233 0.890585 Zn\n0.284119 0.568238 0.969023 Zn\n0.715881 0.431762 0.030977 Zn\n0.284119 0.568238 0.530977 Zn\n0.715881 0.431762 0.469023 Zn\n0.574226 0.148452 0.329273 Zn\n0.425774 0.851548 0.670727 Zn\n0.574226 0.148452 0.170727 Zn\n0.425774 0.851548 0.829273 Zn\n0.002501 0.005003 0.250000 Zn\n0.997499 0.994997 0.750000 Zn\n0.471810 0.943621 0.319706 As\n0.528190 0.056379 0.680294 As\n0.471810 0.943621 0.180294 As\n0.528190 0.056379 0.819706 As\n0.249478 0.498957 0.395190 As\n0.750522 0.501043 0.604810 As\n0.249478 0.498957 0.104810 As\n0.750522 0.501043 0.895190 As\n0.614470 0.228940 0.458869 As\n0.385530 0.771060 0.541131 As\n0.614470 0.228940 0.041131 As\n0.385530 0.771060 0.958869 As\n0.105493 0.210987 0.250000 As\n0.894507 0.789013 0.750000 As\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"As"
],
"chemical_system": "As-Rb-Zn",
"density": 4.511146126814969,
"density_atomic": 0.03692848641375614,
"volume": 974.857176561391,
"volume_molar": 16.30757538374686,
"formula_full": "Rb8 Zn14 As14",
"formula_reduced": "Rb4(ZnAs)7",
"formula_anonymous": "A4B7C7",
"energy": -101.86443601,
"energy_per_atom": -2.8295676669444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -101.86443601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1420108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.609000Z",
"spacegroup": 63
},
{
"id": "mp-774465",
"created_at": "2022-09-04T14:45:39.975508Z",
"structure_string": "Li3 Mn3 S6 O24\n1.0\n8.312791 0.000000 0.000000\n-3.976063 7.362987 0.000000\n-4.130907 -2.252909 7.622716\nLi Mn S O\n3 3 6 24\ndirect\n0.699175 0.826636 0.535267 Li\n0.408025 0.816028 0.628150 Li\n0.040820 0.215897 0.635378 Li\n0.301643 0.658712 0.949991 Mn\n0.713138 0.357492 0.066641 Mn\n0.301758 0.153038 0.448289 Mn\n0.218356 0.959078 0.756312 S\n0.490598 0.533559 0.749466 S\n0.770216 0.242561 0.745358 S\n0.206837 0.752394 0.254159 S\n0.503827 0.465613 0.242294 S\n0.810827 0.055810 0.257434 S\n0.621250 0.904082 0.097816 O\n0.187037 0.695320 0.084422 O\n0.041877 0.988823 0.701809 O\n0.370937 0.482846 0.064988 O\n0.269102 0.962537 0.614122 O\n0.149189 0.763709 0.780284 O\n0.380093 0.627543 0.770688 O\n0.627432 0.651934 0.688455 O\n0.975552 0.354782 0.751479 O\n0.277060 0.956102 0.284909 O\n0.363663 0.725698 0.400371 O\n0.670422 0.647766 0.371010 O\n0.306598 0.342088 0.617077 O\n0.614271 0.283175 0.604714 O\n0.691034 0.040745 0.707954 O\n0.991861 0.634047 0.228688 O\n0.349883 0.334697 0.288580 O\n0.602431 0.364788 0.214313 O\n0.873143 0.246772 0.228325 O\n0.782029 0.048582 0.407738 O\n0.609743 0.509493 0.920495 O\n0.991359 0.027765 0.293666 O\n0.813756 0.317041 0.919857 O\n0.411450 0.099442 0.920693 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.712068734634971,
"density_atomic": 0.07715993727464372,
"volume": 466.56336528451675,
"volume_molar": 7.804750720007382,
"formula_full": "Li3 Mn3 S6 O24",
"formula_reduced": "LiMn(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -248.57660361,
"energy_per_atom": -6.904905655833334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -227.08460361,
"band_gap": 0.2455,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.361000Z",
"spacegroup": 1
},
{
"id": "mp-1245325",
"created_at": "2022-09-04T14:45:39.977492Z",
"structure_string": "V30 O75\n1.0\n12.494689 -0.489525 0.615337\n-0.482427 13.047672 -0.031922\n0.642040 -0.013275 11.644483\nV O\n30 75\ndirect\n0.769352 0.102052 0.089902 V\n0.439422 0.901155 0.472345 V\n0.094791 0.764897 0.312650 V\n0.595879 0.272867 0.033411 V\n0.931950 0.986829 0.921601 V\n0.755985 0.956796 0.748379 V\n0.727072 0.838820 0.030273 V\n0.245536 0.654517 0.179346 V\n0.926252 0.065973 0.584140 V\n0.306831 0.397576 0.241098 V\n0.638923 0.029588 0.575292 V\n0.256748 0.229564 0.475555 V\n0.654671 0.963077 0.279984 V\n0.312304 0.188680 0.762841 V\n0.212393 0.500127 0.939770 V\n0.792175 0.237762 0.463679 V\n0.496448 0.529436 0.472747 V\n0.113411 0.067958 0.092324 V\n0.242980 0.558147 0.636389 V\n0.864805 0.260091 0.900571 V\n0.527608 0.449134 0.822332 V\n0.368080 0.786949 0.657745 V\n0.903382 0.745878 0.457895 V\n0.224509 0.296084 0.006807 V\n0.849583 0.381188 0.711981 V\n0.136697 0.025688 0.367076 V\n0.713253 0.584563 0.637817 V\n0.372650 0.083531 0.946554 V\n0.556301 0.707066 0.837862 V\n0.616005 0.324057 0.313733 V\n0.314355 0.424295 0.968880 O\n0.158476 0.900737 0.329039 O\n0.819008 0.329696 0.573367 O\n0.692195 0.026462 0.845913 O\n0.364117 0.515513 0.560441 O\n0.594688 0.591795 0.553607 O\n0.238989 0.031151 0.058839 O\n0.824618 0.889488 0.871667 O\n0.845974 0.509911 0.711081 O\n0.177305 0.670341 0.339914 O\n0.657403 0.908243 0.655352 O\n0.217029 0.606774 0.032632 O\n0.759817 0.322818 0.821170 O\n0.800684 0.973167 0.061439 O\n0.447711 0.987884 0.942661 O\n0.318235 0.209670 0.605532 O\n0.559679 0.360677 0.931172 O\n0.229939 0.272994 0.843941 O\n0.602418 0.777581 0.947264 O\n0.137870 0.755504 0.165982 O\n0.794393 0.743706 0.058856 O\n0.320908 0.220297 0.025617 O\n0.255521 0.699254 0.640756 O\n0.422869 0.380163 0.170346 O\n0.502705 0.580268 0.876186 O\n0.951632 0.730334 0.305580 O\n0.677135 0.159796 0.495860 O\n0.899694 0.327667 0.006877 O\n0.482681 0.599582 0.363282 O\n0.355767 0.725954 0.161741 O\n0.893329 0.122281 0.921065 O\n0.669337 0.689375 0.741824 O\n0.430448 0.191965 0.824411 O\n0.137663 0.517168 0.576251 O\n0.859934 0.154471 0.164402 O\n0.578068 0.969087 0.439607 O\n0.776503 0.969297 0.314673 O\n0.945625 0.493877 0.330558 O\n0.954230 0.328832 0.778659 O\n0.893075 0.157321 0.452071 O\n0.650348 0.076355 0.190353 O\n0.040141 0.020943 0.482465 O\n0.108903 0.188527 0.034219 O\n0.754737 0.305622 0.343105 O\n0.982249 0.149276 0.665481 O\n0.283169 0.529803 0.232433 O\n0.630332 0.342595 0.159572 O\n0.432759 0.401726 0.749158 O\n0.030694 0.984129 0.822510 O\n0.818858 0.638935 0.540808 O\n0.312465 0.332091 0.381237 O\n0.133137 0.253094 0.509332 O\n0.504827 0.176859 0.057643 O\n0.899474 0.955326 0.670840 O\n0.836952 0.847945 0.474045 O\n0.110710 0.412728 0.978974 O\n0.086701 0.081772 0.249125 O\n0.252254 0.103742 0.399667 O\n0.719192 0.206899 0.994751 O\n0.206314 0.336047 0.163809 O\n0.456030 0.774298 0.520922 O\n0.535524 0.067719 0.651404 O\n0.868257 0.511865 0.278826 O\n0.451721 0.767856 0.772178 O\n0.225094 0.527114 0.786408 O\n0.034297 0.775757 0.485298 O\n0.013911 0.979135 0.044702 O\n0.543079 0.218702 0.340562 O\n0.382587 0.900646 0.354433 O\n0.557870 0.416089 0.412259 O\n0.641196 0.469174 0.720810 O\n0.637834 0.863785 0.184096 O\n0.350252 0.918976 0.600175 O\n0.769121 0.073153 0.639265 O\n0.268720 0.071222 0.823244 O\n",
"nsites": 105,
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"O"
],
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"density": 2.396386039695087,
"density_atomic": 0.05554190584963138,
"volume": 1890.4644771151088,
"volume_molar": 10.842517317111414,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -830.20785847,
"energy_per_atom": -7.9067415092380955,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:05.800000Z",
"spacegroup": 1
},
{
"id": "mp-1112106",
"created_at": "2022-09-04T14:45:39.992772Z",
"structure_string": "Cs2 Y1 Tl1 Br6\n1.0\n0.000000 6.022166 6.022166\n6.022166 0.000000 6.022166\n6.022166 6.022166 0.000000\nCs Y Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tl\n0.767424 0.232576 0.232576 Br\n0.232576 0.232576 0.767424 Br\n0.232576 0.767424 0.767424 Br\n0.232576 0.767424 0.232576 Br\n0.767424 0.232576 0.767424 Br\n0.767424 0.767424 0.232576 Br\n",
"nsites": 10,
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"elements": [
"Cs",
"Y",
"Tl",
"Br"
],
"chemical_system": "Br-Cs-Tl-Y",
"density": 3.948003181015134,
"density_atomic": 0.022893481184400065,
"volume": 436.8055657177266,
"volume_molar": 26.305046015035803,
"formula_full": "Cs2 Y1 Tl1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -40.49998977999999,
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"spacegroup": 225
},
{
"id": "mp-1174217",
"created_at": "2022-09-04T14:45:40.032687Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n1.451052 4.923113 0.000000\n-1.451052 4.923113 0.000000\n0.000000 1.739396 10.061681\nLi Mn Co O\n5 1 2 8\ndirect\n0.749860 0.749860 0.867436 Li\n0.257344 0.257344 0.616092 Li\n0.742656 0.742656 0.383908 Li\n0.250140 0.250140 0.132564 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.508546 0.508546 0.730553 Co\n0.491454 0.491454 0.269447 Co\n0.108564 0.108564 0.823051 O\n0.622442 0.622442 0.575506 O\n0.114173 0.114173 0.302796 O\n0.609804 0.609804 0.055118 O\n0.390196 0.390196 0.944882 O\n0.885827 0.885827 0.697205 O\n0.377558 0.377558 0.424494 O\n0.891436 0.891436 0.176949 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.875469306348913,
"density_atomic": 0.11130038394591142,
"volume": 143.75511954905303,
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"formula_full": "Li5 Mn1 Co2 O8",
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"energy": -101.81375288,
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"updated_at": "2021-11-28T01:37:17.454000Z",
"spacegroup": 12
},
{
"id": "mp-755925",
"created_at": "2022-09-04T14:45:40.058174Z",
"structure_string": "Li4 Al4 Co4 O12\n1.0\n0.068813 -0.106798 5.844087\n2.386966 4.548912 -2.886951\n-5.863835 6.818920 -0.046030\nLi Al Co O\n4 4 4 12\ndirect\n0.702473 0.746434 0.379258 Li\n0.202443 0.746364 0.879281 Li\n0.797558 0.253637 0.120716 Li\n0.297527 0.253566 0.620745 Li\n0.375697 0.081239 0.377653 Al\n0.875685 0.081238 0.877634 Al\n0.124315 0.918762 0.122365 Al\n0.624303 0.918760 0.622349 Al\n0.545388 0.419054 0.867640 Co\n0.454614 0.580945 0.132363 Co\n0.045406 0.419025 0.367720 Co\n0.954593 0.580976 0.632277 Co\n0.372638 0.386927 0.374897 O\n0.872588 0.386896 0.874879 O\n0.127413 0.613106 0.125119 O\n0.627361 0.613072 0.625104 O\n0.068349 0.781707 0.361257 O\n0.568368 0.781725 0.861202 O\n0.431631 0.218276 0.138798 O\n0.931651 0.218291 0.638744 O\n0.685745 0.077814 0.391437 O\n0.185752 0.077863 0.891450 O\n0.814248 0.922137 0.108550 O\n0.314255 0.922187 0.608564 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Li-O",
"density": 3.7344142127602873,
"density_atomic": 0.09579782748712165,
"volume": 250.5276020296638,
"volume_molar": 6.286302015366238,
"formula_full": "Li4 Al4 Co4 O12",
"formula_reduced": "LiAlCoO3",
"formula_anonymous": "ABCD3",
"energy": -168.64932439999998,
"energy_per_atom": -7.027055183333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.8533244,
"band_gap": 1.9805,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.655000Z",
"spacegroup": 2
},
{
"id": "mp-1227995",
"created_at": "2022-09-04T14:45:40.314793Z",
"structure_string": "Ba1 In3 Pt1\n1.0\n-2.447970 2.447970 5.793008\n2.447970 -2.447970 5.793008\n2.447970 2.447970 -5.793008\nBa In Pt\n1 3 1\ndirect\n0.997351 0.997351 0.000000 Ba\n0.738439 0.238439 0.500000 In\n0.238439 0.738439 0.500000 In\n0.397580 0.397580 0.000000 In\n0.628191 0.628191 0.000000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"In",
"Pt"
],
"chemical_system": "Ba-In-Pt",
"density": 8.094217184579756,
"density_atomic": 0.036007560772380945,
"volume": 138.8597253673227,
"volume_molar": 16.724656241139204,
"formula_full": "Ba1 In3 Pt1",
"formula_reduced": "BaIn3Pt",
"formula_anonymous": "ABC3",
"energy": -18.91675904,
"energy_per_atom": -3.783351808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.91675904,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.091000Z",
"spacegroup": 107
},
{
"id": "mp-780087",
"created_at": "2022-09-04T14:45:39.919583Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n5.577795 -0.001377 -0.000071\n-0.001378 5.577723 0.000086\n-0.000110 0.000133 8.654448\nLi Mn Si O\n4 4 4 16\ndirect\n0.000265 0.226821 0.000431 Li\n0.999709 0.773106 0.500395 Li\n0.226829 0.000277 0.249559 Li\n0.773118 0.999719 0.749582 Li\n0.499729 0.769132 0.499208 Mn\n0.768907 0.499561 0.750955 Mn\n0.231267 0.500039 0.250807 Mn\n0.500039 0.231094 0.999212 Mn\n0.262401 0.262446 0.624979 Si\n0.262629 0.737484 0.874972 Si\n0.737499 0.262672 0.375032 Si\n0.737707 0.737716 0.124997 Si\n0.984027 0.259532 0.267618 O\n0.984297 0.740731 0.232280 O\n0.259507 0.983994 0.982380 O\n0.259239 0.015786 0.517711 O\n0.740709 0.984277 0.017671 O\n0.740492 0.015979 0.482365 O\n0.015785 0.259235 0.732262 O\n0.015920 0.740424 0.767662 O\n0.259819 0.493370 0.988752 O\n0.259232 0.506449 0.511366 O\n0.493385 0.259836 0.261231 O\n0.493575 0.740762 0.238607 O\n0.506376 0.259191 0.738619 O\n0.506661 0.740139 0.761243 O\n0.740144 0.506669 0.488750 O\n0.740735 0.493559 0.011356 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.798080841906047,
"density_atomic": 0.1039918235680937,
"volume": 269.251937693598,
"volume_molar": 5.790975245334275,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -217.60750388,
"energy_per_atom": -7.771696567142857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -199.94350388,
"band_gap": 0.7437,
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"is_magnetic": true,
"total_magnetization": 8.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.922000Z",
"spacegroup": 95
},
{
"id": "mp-639904",
"created_at": "2022-09-04T14:45:39.940145Z",
"structure_string": "Ce12 Mo4 O28\n1.0\n7.590982 0.000000 0.000000\n0.000000 7.645665 0.000000\n0.000000 0.000000 10.798554\nCe Mo O\n12 4 28\ndirect\n0.995221 0.536399 0.280172 Ce\n0.009203 0.046494 0.771886 Ce\n0.504779 0.463601 0.780172 Ce\n0.509203 0.453506 0.228114 Ce\n0.990797 0.546494 0.728114 Ce\n0.495221 0.963601 0.719828 Ce\n0.742840 0.783016 0.993568 Ce\n0.257160 0.283016 0.506432 Ce\n0.490797 0.953506 0.271886 Ce\n0.757160 0.216984 0.493568 Ce\n0.004779 0.036399 0.219828 Ce\n0.242840 0.716984 0.006432 Ce\n0.250466 0.746322 0.500662 Mo\n0.249534 0.253678 0.000662 Mo\n0.750466 0.753678 0.499338 Mo\n0.749534 0.246322 0.999338 Mo\n0.798005 0.415962 0.149971 O\n0.712281 0.534893 0.376215 O\n0.788723 0.962613 0.364252 O\n0.210688 0.473667 0.877780 O\n0.499491 0.862530 0.492409 O\n0.211277 0.462613 0.135748 O\n0.288723 0.537387 0.635748 O\n0.988159 0.763712 0.130981 O\n0.488159 0.736288 0.869019 O\n0.298005 0.084038 0.850029 O\n0.995081 0.280327 0.636625 O\n0.000509 0.137470 0.992409 O\n0.287719 0.034893 0.123785 O\n0.500509 0.362530 0.007591 O\n0.004919 0.780327 0.863375 O\n0.711277 0.037387 0.864252 O\n0.289312 0.526333 0.377780 O\n0.212281 0.965107 0.623785 O\n0.011841 0.263712 0.369019 O\n0.201995 0.915962 0.350029 O\n0.495081 0.219673 0.363375 O\n0.701995 0.584038 0.649971 O\n0.789312 0.973667 0.622220 O\n0.710688 0.026333 0.122220 O\n0.787719 0.465107 0.876215 O\n0.504919 0.719673 0.136625 O\n0.999491 0.637470 0.507591 O\n0.511841 0.236288 0.630981 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Ce-Mo-O",
"density": 6.658648954357293,
"density_atomic": 0.07020593785366787,
"volume": 626.7276151443257,
"volume_molar": 8.577822537677813,
"formula_full": "Ce12 Mo4 O28",
"formula_reduced": "Ce3MoO7",
"formula_anonymous": "AB3C7",
"energy": -402.6895002,
"energy_per_atom": -9.152034095454546,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -370.6455002,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:10.334000Z",
"spacegroup": 19
}
]
}