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{
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"results": [
{
"id": "mp-757291",
"created_at": "2022-09-04T14:45:18.179399Z",
"structure_string": "Cr2 Co1 Ni3 P6 O24\n1.0\n7.154967 -4.295684 0.000000\n7.154967 4.295684 0.000000\n4.575934 0.000000 6.979060\nCr Co Ni P O\n2 1 3 6 24\ndirect\n0.000551 0.000551 0.000551 Cr\n0.500274 0.500274 0.500274 Cr\n0.860284 0.860284 0.860284 Co\n0.357749 0.357749 0.357749 Ni\n0.141983 0.141983 0.141983 Ni\n0.641816 0.641816 0.641816 Ni\n0.458728 0.750214 0.044872 P\n0.750214 0.044872 0.458728 P\n0.044872 0.458728 0.750214 P\n0.950415 0.547096 0.248060 P\n0.248060 0.950415 0.547096 P\n0.547096 0.248060 0.950415 P\n0.666885 0.897823 0.498421 O\n0.897823 0.498421 0.666885 O\n0.498421 0.666885 0.897823 O\n0.253739 0.904409 0.054510 O\n0.615861 0.824673 0.002339 O\n0.439639 0.602697 0.252082 O\n0.904409 0.054510 0.253739 O\n0.602697 0.252082 0.439639 O\n0.990831 0.396071 0.171439 O\n0.252082 0.439639 0.602697 O\n0.937204 0.754750 0.087349 O\n0.171439 0.990831 0.396071 O\n0.824673 0.002339 0.615861 O\n0.054510 0.253739 0.904409 O\n0.744507 0.567861 0.397712 O\n0.002339 0.615861 0.824673 O\n0.397712 0.744507 0.567861 O\n0.087349 0.937204 0.754750 O\n0.567861 0.397712 0.744507 O\n0.396071 0.171439 0.990831 O\n0.754750 0.087349 0.937204 O\n0.513796 0.322016 0.101320 O\n0.101320 0.513796 0.322016 O\n0.322016 0.101320 0.513796 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Co-Cr-Ni-O-P",
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"density_atomic": 0.08391422960990502,
"volume": 429.0094798862415,
"volume_molar": 7.176542986803709,
"formula_full": "Cr2 Co1 Ni3 P6 O24",
"formula_reduced": "Cr2CoNi3(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -271.36132938,
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"updated_at": "2021-11-28T01:36:57.834000Z",
"spacegroup": 146
},
{
"id": "mp-569941",
"created_at": "2022-09-04T14:45:09.513072Z",
"structure_string": "Ce6 Sb6 Au4\n1.0\n2.328182 -4.032530 0.000000\n2.328182 4.032530 0.000000\n0.000000 0.000000 23.782586\nCe Sb Au\n6 6 4\ndirect\n0.666667 0.333333 0.925212 Ce\n0.333333 0.666667 0.074788 Ce\n0.333333 0.666667 0.425212 Ce\n0.666667 0.333333 0.574788 Ce\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.653086 Sb\n0.000000 0.000000 0.500000 Sb\n0.666667 0.333333 0.346914 Sb\n0.333333 0.666667 0.846914 Sb\n0.666667 0.333333 0.153086 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.812940 Au\n0.000000 0.000000 0.187060 Au\n0.000000 0.000000 0.312940 Au\n0.000000 0.000000 0.687060 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Sb",
"Au"
],
"chemical_system": "Au-Ce-Sb",
"density": 8.772349843963738,
"density_atomic": 0.0358291394130823,
"volume": 446.5638935820467,
"volume_molar": 16.80794140927966,
"formula_full": "Ce6 Sb6 Au4",
"formula_reduced": "Ce3Sb3Au2",
"formula_anonymous": "A2B3C3",
"energy": -88.72378035,
"energy_per_atom": -5.545236271875,
"energy_above_hull": null,
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"energy_uncorrected": -87.57178035,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.231000Z",
"spacegroup": 194
},
{
"id": "mp-1227834",
"created_at": "2022-09-04T14:45:09.521690Z",
"structure_string": "Ca4 V2 Mo2 O12\n1.0\n5.444464 0.000001 0.007764\n0.000001 5.602285 -0.000050\n0.010218 -0.000069 7.793607\nCa V Mo O\n4 2 2 12\ndirect\n0.510444 0.550443 0.249195 Ca\n0.989549 0.050441 0.250808 Ca\n0.489555 0.449554 0.750807 Ca\n0.010437 0.949557 0.749193 Ca\n0.500073 0.000014 0.500001 V\n0.000003 0.500001 0.999996 V\n0.999987 0.499998 0.500000 Mo\n0.499995 0.999999 0.999999 Mo\n0.812324 0.783240 0.048422 O\n0.687661 0.283241 0.451587 O\n0.187670 0.216759 0.951578 O\n0.312330 0.716756 0.548413 O\n0.214467 0.190960 0.543512 O\n0.285523 0.690966 0.956484 O\n0.785523 0.809040 0.456487 O\n0.714472 0.309034 0.043517 O\n0.412049 0.972257 0.262674 O\n0.087948 0.472254 0.237334 O\n0.587941 0.027741 0.737326 O\n0.912048 0.527746 0.762667 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"V",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O-V",
"density": 4.513039914050725,
"density_atomic": 0.08413408508303295,
"volume": 237.71578403998518,
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"formula_full": "Ca4 V2 Mo2 O12",
"formula_reduced": "Ca2VMoO6",
"formula_anonymous": "ABC2D6",
"energy": -161.74043767,
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"energy_uncorrected": -143.69243767,
"band_gap": 0.6962000000000002,
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"is_magnetic": true,
"total_magnetization": 1.34e-05,
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"updated_at": "2021-11-28T01:36:50.687000Z",
"spacegroup": 14
},
{
"id": "mp-1175052",
"created_at": "2022-09-04T14:45:09.526502Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-3.010197 0.000000 0.000000\n1.087839 7.563281 0.000000\n-0.382901 -2.996508 -9.681843\nLi Mn Co O\n7 2 3 12\ndirect\n0.831558 0.663519 0.742151 Li\n0.171936 0.332508 0.252986 Li\n0.491946 0.999028 0.744943 Li\n0.165555 0.332767 0.747344 Li\n0.502184 0.001746 0.253731 Li\n0.835294 0.670710 0.258840 Li\n0.333045 0.666674 0.500177 Li\n0.004341 0.000649 0.001276 Mn\n0.328172 0.665183 0.997479 Mn\n0.666207 0.333770 0.001060 Co\n0.990624 0.990225 0.497964 Co\n0.676488 0.343458 0.501904 Co\n0.387427 0.833908 0.881223 O\n0.736708 0.475359 0.385912 O\n0.077763 0.172427 0.886668 O\n0.722251 0.504955 0.882138 O\n0.057477 0.162312 0.393462 O\n0.401080 0.847719 0.385294 O\n0.266005 0.484558 0.614113 O\n0.611736 0.160542 0.118683 O\n0.931861 0.859358 0.614785 O\n0.608387 0.170520 0.606897 O\n0.942984 0.831376 0.115119 O\n0.258972 0.496731 0.115851 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9719795607522084,
"density_atomic": 0.10887998468958807,
"volume": 220.42618823306157,
"volume_molar": 5.530989719707302,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.3907892,
"energy_per_atom": -6.516282883333333,
"energy_above_hull": null,
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"energy_uncorrected": -139.8967892,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:57.457000Z",
"spacegroup": 1
},
{
"id": "mp-1219807",
"created_at": "2022-09-04T14:45:09.528810Z",
"structure_string": "Pt1 Br3 N2\n1.0\n-3.092717 3.621739 4.156399\n3.092717 -3.621739 4.156399\n3.092717 3.621739 -4.156399\nPt Br N\n1 3 2\ndirect\n0.000000 0.084129 0.084129 Pt\n0.307652 0.350095 0.042443 Br\n0.692348 0.734791 0.042443 Br\n0.000000 0.473530 0.473530 Br\n0.218158 0.954728 0.172885 N\n0.781842 0.954728 0.736570 N\n",
"nsites": 6,
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"elements": [
"Pt",
"Br",
"N"
],
"chemical_system": "Br-N-Pt",
"density": 4.126831286403009,
"density_atomic": 0.032219344172455325,
"volume": 186.22352981130717,
"volume_molar": 18.691071822462465,
"formula_full": "Pt1 Br3 N2",
"formula_reduced": "PtBr3N2",
"formula_anonymous": "AB2C3",
"energy": -22.85601516,
"energy_per_atom": -3.8093358599999996,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:47.368000Z",
"spacegroup": 44
},
{
"id": "mp-1214150",
"created_at": "2022-09-04T14:45:14.932671Z",
"structure_string": "Ca4 Bi6 P6 O24\n1.0\n4.837394 -8.378613 0.000000\n4.837394 8.378613 0.000000\n0.000000 0.000000 7.095680\nCa Bi P O\n4 6 6 24\ndirect\n0.333333 0.666667 0.995568 Ca\n0.666667 0.333333 0.004432 Ca\n0.666667 0.333333 0.495568 Ca\n0.333333 0.666667 0.504432 Ca\n0.802429 0.791568 0.750000 Bi\n0.197571 0.208432 0.250000 Bi\n0.989139 0.197571 0.750000 Bi\n0.010861 0.802429 0.250000 Bi\n0.208432 0.010861 0.750000 Bi\n0.791568 0.989139 0.250000 Bi\n0.967941 0.587847 0.750000 P\n0.032059 0.412153 0.250000 P\n0.619905 0.032059 0.750000 P\n0.380095 0.967941 0.250000 P\n0.412153 0.380095 0.750000 P\n0.587847 0.619905 0.250000 P\n0.866488 0.403645 0.750000 O\n0.133512 0.596355 0.250000 O\n0.537157 0.133512 0.750000 O\n0.462843 0.866488 0.250000 O\n0.596355 0.462843 0.750000 O\n0.403645 0.537157 0.250000 O\n0.913835 0.650905 0.925178 O\n0.086165 0.349095 0.074822 O\n0.737070 0.086165 0.925178 O\n0.086165 0.349095 0.425178 O\n0.262930 0.913835 0.074822 O\n0.913835 0.650905 0.574822 O\n0.349095 0.262930 0.925178 O\n0.262930 0.913835 0.425178 O\n0.650905 0.737070 0.074822 O\n0.737070 0.086165 0.574822 O\n0.650905 0.737070 0.425178 O\n0.349095 0.262930 0.574822 O\n0.502135 0.852224 0.750000 O\n0.497865 0.147776 0.250000 O\n0.350089 0.497865 0.750000 O\n0.649911 0.502135 0.250000 O\n0.147776 0.649911 0.750000 O\n0.852224 0.350089 0.250000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Bi",
"P",
"O"
],
"chemical_system": "Bi-Ca-O-P",
"density": 5.7278033115564675,
"density_atomic": 0.06954283340624705,
"volume": 575.1850771787333,
"volume_molar": 8.65961374455449,
"formula_full": "Ca4 Bi6 P6 O24",
"formula_reduced": "Ca2Bi3(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -281.50175629,
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"updated_at": "2021-11-28T01:36:54.155000Z",
"spacegroup": 176
},
{
"id": "mp-1182221",
"created_at": "2022-09-04T14:45:09.534272Z",
"structure_string": "Cr2 Cu3 O12 F12\n1.0\n7.735435 -0.258036 -0.214074\n-0.650066 7.756560 -0.446953\n-0.261585 -0.379985 7.880960\nCr Cu O F\n2 3 12 12\ndirect\n0.998828 0.500836 0.999256 Cr\n0.501137 0.997597 0.497953 Cr\n0.999973 0.999979 0.997903 Cu\n0.997755 0.500090 0.498290 Cu\n0.509457 0.498197 0.996860 Cu\n0.827660 0.068734 0.149815 O\n0.171489 0.931151 0.846736 O\n0.757114 0.043573 0.996335 O\n0.241549 0.956645 0.000472 O\n0.880725 0.704543 0.499909 O\n0.114628 0.296402 0.497898 O\n0.773837 0.576101 0.535199 O\n0.221670 0.425136 0.463294 O\n0.497075 0.674251 0.848908 O\n0.505703 0.324538 0.150719 O\n0.566955 0.473892 0.230156 O\n0.435711 0.525033 0.769005 O\n0.928173 0.724498 0.039718 F\n0.066844 0.276495 0.958067 F\n0.941598 0.453748 0.219603 F\n0.052547 0.546291 0.778208 F\n0.768929 0.421529 0.921864 F\n0.226391 0.580106 0.077377 F\n0.559807 0.910185 0.290509 F\n0.441343 0.084453 0.703574 F\n0.722171 0.000955 0.582269 F\n0.278654 0.994604 0.411918 F\n0.555385 0.216938 0.447650 F\n0.446085 0.778042 0.546855 F\n",
"nsites": 29,
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"elements": [
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"O",
"F"
],
"chemical_system": "Cr-Cu-F-O",
"density": 2.5263124732825593,
"density_atomic": 0.06174056822280813,
"volume": 469.707371259451,
"volume_molar": 9.75394450253101,
"formula_full": "Cr2 Cu3 O12 F12",
"formula_reduced": "Cr2Cu3(OF)12",
"formula_anonymous": "A2B3C12D12",
"energy": -149.11482748,
"energy_per_atom": -5.141890602758621,
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"updated_at": "2021-11-28T01:36:49.833000Z",
"spacegroup": 1
},
{
"id": "mp-19228",
"created_at": "2022-09-04T14:45:18.443376Z",
"structure_string": "K4 Mn2 V8 O24\n1.0\n9.556587 0.000000 0.000000\n0.000000 8.417774 0.000000\n0.000000 5.492941 8.193856\nK Mn V O\n4 2 8 24\ndirect\n0.289121 0.273059 0.095500 K\n0.789121 0.726941 0.404500 K\n0.710879 0.726941 0.904500 K\n0.210879 0.273059 0.595500 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.057554 0.544221 0.747919 V\n0.557554 0.455779 0.752081 V\n0.942446 0.455779 0.252081 V\n0.442446 0.544221 0.247919 V\n0.273999 0.791140 0.867744 V\n0.773999 0.208860 0.632256 V\n0.726001 0.208860 0.132256 V\n0.226001 0.791140 0.367744 V\n0.894423 0.610410 0.748576 O\n0.394423 0.389590 0.751424 O\n0.105577 0.389590 0.251424 O\n0.605577 0.610410 0.248576 O\n0.069231 0.302306 0.853297 O\n0.569231 0.697694 0.646703 O\n0.930769 0.697694 0.146703 O\n0.430769 0.302306 0.353297 O\n0.167248 0.926217 0.899761 O\n0.667248 0.073783 0.600239 O\n0.832752 0.073783 0.100239 O\n0.332752 0.926217 0.399761 O\n0.364023 0.943870 0.695284 O\n0.864023 0.056130 0.804716 O\n0.104230 0.647157 0.533578 O\n0.604230 0.352843 0.966422 O\n0.895770 0.352843 0.466422 O\n0.395770 0.647157 0.033578 O\n0.326037 0.627460 0.342348 O\n0.826037 0.372540 0.157652 O\n0.673963 0.372540 0.657652 O\n0.173963 0.627460 0.842348 O\n0.135977 0.943870 0.195284 O\n0.635977 0.056130 0.304716 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "K-Mn-O-V",
"density": 2.6647647255679354,
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"volume": 659.1562992894085,
"volume_molar": 10.44613688726712,
"formula_full": "K4 Mn2 V8 O24",
"formula_reduced": "K2MnV4O12",
"formula_anonymous": "AB2C4D12",
"energy": -305.21146084,
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"updated_at": "2021-11-28T01:37:04.699000Z",
"spacegroup": 14
},
{
"id": "mp-752892",
"created_at": "2022-09-04T14:45:09.549418Z",
"structure_string": "Li4 Fe4 Si4 O14\n1.0\n5.368636 0.001478 0.081944\n-2.581210 4.640468 8.052197\n-0.002781 -9.313457 0.016910\nLi Fe Si O\n4 4 4 14\ndirect\n0.615761 0.223109 0.279019 Li\n0.115774 0.223145 0.779032 Li\n0.384283 0.776968 0.721124 Li\n0.884273 0.776941 0.221105 Li\n0.882802 0.772860 0.552540 Fe\n0.117151 0.227168 0.447631 Fe\n0.382818 0.772826 0.052527 Fe\n0.617132 0.227164 0.947637 Fe\n0.150947 0.297642 0.149354 Si\n0.650977 0.297678 0.649361 Si\n0.848952 0.702260 0.850503 Si\n0.348923 0.702217 0.350494 Si\n0.749900 0.500028 0.749473 O\n0.249842 0.499982 0.249495 O\n0.169105 0.763024 0.878747 O\n0.669077 0.762974 0.378726 O\n0.732653 0.768768 0.739545 O\n0.232607 0.768703 0.239517 O\n0.761233 0.231583 0.470471 O\n0.261211 0.231567 0.970466 O\n0.238537 0.767805 0.529343 O\n0.738546 0.767822 0.029355 O\n0.267687 0.231953 0.260939 O\n0.767713 0.232010 0.760970 O\n0.830835 0.236872 0.121299 O\n0.330867 0.236930 0.621329 O\n",
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"elements": [
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],
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"density": 2.4086751965622057,
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{
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{
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"structure_string": "Sc4 Mn2 Se8\n1.0\n0.000000 5.575356 5.575356\n5.575356 0.000000 5.575356\n5.575356 5.575356 0.000000\nSc Mn Se\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Sc\n0.625000 0.125000 0.125000 Sc\n0.125000 0.625000 0.125000 Sc\n0.125000 0.125000 0.625000 Sc\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Mn\n0.369113 0.892661 0.369113 Se\n0.880887 0.880887 0.357339 Se\n0.357339 0.880887 0.880887 Se\n0.880887 0.880887 0.880887 Se\n0.892661 0.369113 0.369113 Se\n0.369113 0.369113 0.369113 Se\n0.369113 0.369113 0.892661 Se\n0.880887 0.357339 0.880887 Se\n",
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"formula_full": "Sc4 Mn2 Se8",
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}