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{
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"results": [
{
"id": "mp-757713",
"created_at": "2022-09-04T14:39:09.796523Z",
"structure_string": "Fe3 Co1 Cu2 P6 O24\n1.0\n8.478247 -0.043139 -0.030450\n4.245802 -7.389494 -0.000001\n4.245801 -2.474986 -6.962691\nFe Co Cu P O\n3 1 2 6 24\ndirect\n0.066192 0.644603 0.644603 Fe\n0.430474 0.856508 0.856508 Fe\n0.931465 0.356179 0.356179 Fe\n0.577515 0.140828 0.140828 Co\n0.998330 0.000557 0.000557 Cu\n0.499406 0.500198 0.500198 Cu\n0.254319 0.249199 0.536912 P\n0.254319 0.959571 0.249199 P\n0.254319 0.536912 0.959571 P\n0.745541 0.454778 0.045640 P\n0.745541 0.045640 0.754042 P\n0.745541 0.754042 0.454778 P\n0.067737 0.115078 0.311829 O\n0.067737 0.505357 0.115078 O\n0.067737 0.311829 0.505357 O\n0.233162 0.085159 0.736056 O\n0.439249 0.191966 0.375259 O\n0.273046 0.413086 0.553765 O\n0.233162 0.945624 0.085159 O\n0.273046 0.760104 0.413086 O\n0.563449 0.614594 0.009255 O\n0.273046 0.553765 0.760104 O\n0.763153 0.256439 0.058086 O\n0.563449 0.009255 0.812703 O\n0.439249 0.993527 0.191966 O\n0.233162 0.736056 0.945624 O\n0.728042 0.438425 0.243660 O\n0.439249 0.375259 0.993527 O\n0.728042 0.243660 0.589874 O\n0.763153 0.058086 0.922323 O\n0.728042 0.589874 0.438425 O\n0.563449 0.812703 0.614594 O\n0.763153 0.922323 0.256439 O\n0.931176 0.694550 0.487529 O\n0.931176 0.487529 0.886746 O\n0.931176 0.886746 0.694550 O\n",
"nsites": 36,
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"elements": [
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"O"
],
"chemical_system": "Co-Cu-Fe-O-P",
"density": 3.5305475260541375,
"density_atomic": 0.08289170379900945,
"volume": 434.3016049867972,
"volume_molar": 7.265070548678919,
"formula_full": "Fe3 Co1 Cu2 P6 O24",
"formula_reduced": "Fe3CoCu2(PO4)6",
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"energy": -266.32195556,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:31.451000Z",
"spacegroup": 146
},
{
"id": "mp-1175763",
"created_at": "2022-09-04T14:39:08.499975Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.968178 0.000000 0.000000\n-0.007601 -9.982580 0.000000\n1.424161 4.458678 9.694598\nLi Mn Co O\n9 2 5 16\ndirect\n0.387651 0.313919 0.264053 Li\n0.111792 0.429757 0.736041 Li\n0.888208 0.570243 0.263959 Li\n0.872537 0.067025 0.254744 Li\n0.624083 0.181269 0.746510 Li\n0.375917 0.818731 0.253490 Li\n0.127463 0.932975 0.745256 Li\n0.612349 0.686081 0.735947 Li\n0.000000 0.500000 0.500000 Li\n0.262516 0.371920 0.001938 Mn\n0.737484 0.628080 0.998062 Mn\n0.503763 0.740868 0.501020 Co\n0.222567 0.885187 0.998476 Co\n0.000000 0.000000 0.500000 Co\n0.777433 0.114813 0.001524 Co\n0.496237 0.259132 0.498980 Co\n0.819792 0.350186 0.112778 O\n0.559754 0.447372 0.619010 O\n0.297531 0.588862 0.105999 O\n0.321340 0.095639 0.122321 O\n0.081660 0.206932 0.616549 O\n0.785431 0.831303 0.111530 O\n0.560478 0.955957 0.611793 O\n0.077361 0.719428 0.615589 O\n0.922639 0.280572 0.384411 O\n0.702469 0.411138 0.894001 O\n0.440246 0.552628 0.380990 O\n0.439522 0.044043 0.388207 O\n0.214569 0.168697 0.888470 O\n0.918340 0.793068 0.383451 O\n0.678660 0.904361 0.877679 O\n0.180208 0.649814 0.887222 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.179513462960794,
"density_atomic": 0.11140057489521366,
"volume": 287.2516594290474,
"volume_molar": 5.405843520704076,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.04944626,
"energy_per_atom": -6.470295195625,
"energy_above_hull": null,
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"energy_uncorrected": -184.53144626,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.9996135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.972000Z",
"spacegroup": 2
},
{
"id": "mp-1074131",
"created_at": "2022-09-04T14:39:08.505430Z",
"structure_string": "Mg8 Si14\n1.0\n4.401220 0.000000 0.000000\n-0.376592 6.794361 0.000000\n-0.381226 -1.006020 13.556076\nMg Si\n8 14\ndirect\n0.721636 0.905855 0.101115 Mg\n0.793891 0.676917 0.516115 Mg\n0.268201 0.970020 0.669970 Mg\n0.243408 0.475270 0.338991 Mg\n0.680571 0.440973 0.154570 Mg\n0.252947 0.333895 0.836019 Mg\n0.256461 0.360188 0.560139 Mg\n0.278148 0.961569 0.412112 Mg\n0.676431 0.589787 0.944320 Si\n0.727683 0.237812 0.970016 Si\n0.231413 0.090572 0.022123 Si\n0.192282 0.721043 0.005987 Si\n0.735314 0.306547 0.432849 Si\n0.789671 0.063272 0.551653 Si\n0.791826 0.050361 0.815210 Si\n0.258578 0.115779 0.200559 Si\n0.762744 0.751260 0.305490 Si\n0.595098 0.709254 0.782173 Si\n0.041885 0.601160 0.707120 Si\n0.211730 0.738065 0.192372 Si\n0.769561 0.111411 0.283866 Si\n0.716810 0.285342 0.693632 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
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],
"chemical_system": "Mg-Si",
"density": 2.4071465939471466,
"density_atomic": 0.05427089576076807,
"volume": 405.37381393110513,
"volume_molar": 11.096446217778018,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -84.55670212,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:30.885000Z",
"spacegroup": 1
},
{
"id": "mp-1095796",
"created_at": "2022-09-04T14:39:09.862556Z",
"structure_string": "Sr2 Zn1 Hg1\n1.0\n-6.602590 7.174756 9.335879\n6.602590 -7.174756 9.335879\n6.602590 7.174756 -9.335879\nSr Zn Hg\n2 1 1\ndirect\n0.249283 0.000000 0.249283 Sr\n0.750717 0.000000 0.750717 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Hg-Sr-Zn",
"density": 0.4141773237978437,
"density_atomic": 0.002261118481705077,
"volume": 1769.0360024759325,
"volume_molar": 266.33459541044436,
"formula_full": "Sr2 Zn1 Hg1",
"formula_reduced": "Sr2ZnHg",
"formula_anonymous": "ABC2",
"energy": -1.2179014,
"energy_per_atom": -0.30447535,
"energy_above_hull": null,
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"band_gap": 0.5849,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.791000Z",
"spacegroup": 71
},
{
"id": "mp-1100940",
"created_at": "2022-09-04T14:39:09.933270Z",
"structure_string": "V1 Cu6 Ag1 Mo5 O24\n1.0\n6.569104 -0.251130 -1.893616\n-2.010434 8.116289 -2.021995\n0.525949 0.421838 9.907228\nV Cu Ag Mo O\n1 6 1 5 24\ndirect\n0.105546 0.090511 0.339263 V\n0.049637 0.206274 0.017350 Cu\n0.252927 0.268876 0.766803 Cu\n0.368104 0.941628 0.592504 Cu\n0.616620 0.046497 0.391837 Cu\n0.752963 0.737369 0.238278 Cu\n0.952535 0.800634 0.992534 Cu\n0.990525 0.487865 0.483510 Ag\n0.232560 0.671210 0.259576 Mo\n0.405833 0.725230 0.880858 Mo\n0.593882 0.278767 0.118419 Mo\n0.769504 0.332708 0.742603 Mo\n0.890501 0.907080 0.656084 Mo\n0.007195 0.750759 0.178247 O\n0.232834 0.782151 0.983060 O\n0.142301 0.027799 0.651429 O\n0.225282 0.677805 0.439700 O\n0.144929 0.281507 0.437912 O\n0.319565 0.508160 0.796062 O\n0.084625 0.090660 0.162496 O\n0.182193 0.466804 0.165721 O\n0.334609 0.224896 0.996265 O\n0.409258 0.836380 0.747662 O\n0.327151 0.010912 0.412549 O\n0.494553 0.767644 0.264813 O\n0.507420 0.235252 0.735986 O\n0.664864 0.982739 0.579841 O\n0.588916 0.165155 0.248541 O\n0.663309 0.779396 0.004122 O\n0.823858 0.536572 0.839135 O\n0.903925 0.899089 0.835741 O\n0.682487 0.495558 0.206590 O\n0.851702 0.707507 0.552664 O\n0.774203 0.326835 0.563409 O\n0.861401 0.973817 0.351644 O\n0.767792 0.222295 0.016678 O\n0.989404 0.241040 0.818962 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
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"Cu",
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Cu-Mo-O-V",
"density": 4.326483142282059,
"density_atomic": 0.06867383227174992,
"volume": 538.778728025355,
"volume_molar": 8.769192807195797,
"formula_full": "V1 Cu6 Ag1 Mo5 O24",
"formula_reduced": "VCu6AgMo5O24",
"formula_anonymous": "ABC5D6E24",
"energy": -267.06699017,
"energy_per_atom": -7.218026761351351,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:36.338000Z",
"spacegroup": 1
},
{
"id": "mp-1217793",
"created_at": "2022-09-04T14:39:10.224611Z",
"structure_string": "Sr1 Ti1 Fe3 Bi3 O12\n1.0\n9.460552 -2.816783 0.000000\n9.460552 2.816783 0.000000\n8.621883 0.000000 4.806188\nSr Ti Fe Bi O\n1 1 3 3 12\ndirect\n0.365750 0.365750 0.365750 Sr\n0.989534 0.989534 0.989534 Ti\n0.741620 0.741620 0.741620 Fe\n0.245658 0.245658 0.245658 Fe\n0.493833 0.493833 0.493833 Fe\n0.853838 0.853838 0.853838 Bi\n0.103415 0.103415 0.103415 Bi\n0.603864 0.603864 0.603864 Bi\n0.625657 0.191896 0.056233 O\n0.112754 0.700323 0.563047 O\n0.056233 0.625657 0.191896 O\n0.563047 0.112754 0.700323 O\n0.191896 0.056233 0.625657 O\n0.700323 0.563047 0.112754 O\n0.461360 0.859865 0.310365 O\n0.939309 0.355169 0.832489 O\n0.310365 0.461360 0.859865 O\n0.832489 0.939309 0.355169 O\n0.859865 0.310365 0.461360 O\n0.355169 0.832489 0.939309 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.273179472276719,
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"volume": 256.1536912580928,
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"formula_full": "Sr1 Ti1 Fe3 Bi3 O12",
"formula_reduced": "SrTiFe3(BiO4)3",
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"energy": -148.30592934,
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"updated_at": "2021-11-28T01:34:33.412000Z",
"spacegroup": 146
},
{
"id": "mp-1219311",
"created_at": "2022-09-04T14:39:10.373363Z",
"structure_string": "Sc1 Mn2 Ga3 S8\n1.0\n-1.887102 -3.269107 0.000422\n-5.705520 3.294633 0.005008\n0.008703 -0.003451 -12.505630\nSc Mn Ga S\n1 2 3 8\ndirect\n0.000071 0.333871 0.210150 Sc\n0.000003 0.000317 0.501234 Mn\n0.499995 0.499389 0.502441 Mn\n0.500020 0.834263 0.214999 Ga\n0.499967 0.165737 0.786279 Ga\n0.999982 0.667088 0.785949 Ga\n0.000018 0.333922 0.864233 S\n0.500024 0.833239 0.864412 S\n0.499984 0.147827 0.129170 S\n0.999949 0.684197 0.133036 S\n0.000051 0.333985 0.398291 S\n0.500086 0.833399 0.393947 S\n0.499918 0.164893 0.608196 S\n0.999932 0.667873 0.607662 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.3131212224604036,
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"volume": 311.00563374544356,
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"formula_full": "Sc1 Mn2 Ga3 S8",
"formula_reduced": "ScMn2Ga3S8",
"formula_anonymous": "AB2C3D8",
"energy": -81.89333529,
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"updated_at": "2021-11-28T01:34:35.641000Z",
"spacegroup": 6
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{
"id": "mp-1101034",
"created_at": "2022-09-04T14:39:09.800919Z",
"structure_string": "Ti1 H12 N3 F7\n1.0\n6.354679 -0.297383 3.903572\n1.616501 6.798018 4.292723\n0.168555 0.562832 7.557431\nTi H N F\n1 12 3 7\ndirect\n0.960643 0.510920 0.644030 Ti\n0.003665 0.054661 0.684233 H\n0.166625 0.597725 0.081825 H\n0.959269 0.042656 0.069541 H\n0.529331 0.266285 0.035393 H\n0.117757 0.136166 0.306305 H\n0.328969 0.037085 0.130303 H\n0.230720 0.290796 0.014183 H\n0.759656 0.804921 0.769928 H\n0.296882 0.734863 0.185458 H\n0.912070 0.952832 0.188216 H\n0.796065 0.135000 0.302170 H\n0.114069 0.997192 0.674481 H\n0.399930 0.210745 0.200685 N\n0.263014 0.163382 0.160361 N\n0.845802 0.716472 0.687791 N\n0.144846 0.341091 0.798751 F\n0.404105 0.820428 0.112393 F\n0.198177 0.588893 0.946426 F\n0.804581 0.227764 0.332551 F\n0.130437 0.607757 0.301739 F\n0.751122 0.356611 0.777010 F\n0.499578 0.013048 0.331458 F\n",
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"volume": 313.6182230200471,
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"formula_full": "Ti1 H12 N3 F7",
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"energy": -113.94006189,
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{
"id": "mp-12910",
"created_at": "2022-09-04T14:39:49.337278Z",
"structure_string": "Ge2 S2\n1.0\n1.944129 -5.595060 0.000000\n1.944129 5.595060 0.000000\n0.000000 0.000000 3.889050\nGe S\n2 2\ndirect\n0.139593 0.860407 0.250000 Ge\n0.860407 0.139593 0.750000 Ge\n0.352472 0.647528 0.250000 S\n0.647528 0.352472 0.750000 S\n",
"nsites": 4,
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"volume": 84.60642588835199,
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"formula_full": "Ge2 S2",
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"spacegroup": 63
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{
"id": "mp-865081",
"created_at": "2022-09-04T14:39:10.932541Z",
"structure_string": "Na1 Ac1 Te2\n1.0\n0.000000 4.018235 4.018235\n4.018235 0.000000 4.018235\n4.018235 4.018235 0.000000\nNa Ac Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Te\n0.750000 0.750000 0.750000 Te\n",
"nsites": 4,
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"volume": 129.75855249223025,
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"formula_full": "Na1 Ac1 Te2",
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"formula_anonymous": "ABC2",
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"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.309000Z",
"spacegroup": 225
},
{
"id": "mp-772439",
"created_at": "2022-09-04T14:39:08.509123Z",
"structure_string": "Li24 Al8 Fe8 O32\n1.0\n-5.351163 5.351163 6.825641\n5.351163 -5.351163 6.825641\n5.351163 5.351163 -6.825641\nLi Al Fe O\n24 8 8 32\ndirect\n0.929314 0.106112 0.155999 Li\n0.820686 0.143888 0.344001 Li\n0.893888 0.049886 0.823201 Li\n0.523315 0.179314 0.323201 Li\n0.441908 0.292369 0.132577 Li\n0.715441 0.564586 0.140426 Li\n0.226685 0.070686 0.176799 Li\n0.856112 0.200114 0.676799 Li\n0.707631 0.840208 0.149539 Li\n0.435414 0.575840 0.150855 Li\n0.799886 0.476685 0.655999 Li\n0.950114 0.773315 0.844001 Li\n0.314586 0.674160 0.349145 Li\n0.424985 0.284559 0.849145 Li\n0.042369 0.409792 0.350461 Li\n0.690669 0.558092 0.850461 Li\n0.034559 0.685414 0.359574 Li\n0.424160 0.575015 0.859574 Li\n0.590208 0.940669 0.632577 Li\n0.308092 0.957631 0.367423 Li\n0.159792 0.309331 0.867423 Li\n0.325840 0.674985 0.640426 Li\n0.059331 0.691908 0.649539 Li\n0.325015 0.965441 0.650855 Li\n0.748996 0.414026 0.301565 Al\n0.164026 0.362461 0.165030 Al\n0.552569 0.251004 0.665030 Al\n0.585974 0.887539 0.334970 Al\n0.637539 0.802569 0.801565 Al\n0.001004 0.835974 0.198435 Al\n0.112461 0.447431 0.698435 Al\n0.197431 0.998996 0.834970 Al\n0.450324 0.925330 0.998528 Fe\n0.548205 0.549676 0.475007 Fe\n0.675330 0.176802 0.975007 Fe\n0.823198 0.798205 0.498528 Fe\n0.299676 0.324670 0.501472 Fe\n0.074670 0.073198 0.524993 Fe\n0.201795 0.700324 0.024993 Fe\n0.926802 0.451795 0.001472 Fe\n0.831704 0.267749 0.242725 O\n0.338980 0.081704 0.063955 O\n0.598078 0.354856 0.081326 O\n0.864690 0.641276 0.092946 O\n0.885310 0.608724 0.407054 O\n0.648005 0.393243 0.399475 O\n0.411020 0.168296 0.436045 O\n0.358724 0.451670 0.223414 O\n0.521744 0.114690 0.723414 O\n0.918296 0.982251 0.257275 O\n0.143243 0.243768 0.245238 O\n0.751470 0.351995 0.745238 O\n0.645144 0.726470 0.243222 O\n0.104856 0.523530 0.256778 O\n0.483248 0.401922 0.756778 O\n0.606757 0.006232 0.254762 O\n0.724975 0.661020 0.742725 O\n0.391276 0.798330 0.276586 O\n0.228256 0.135310 0.776586 O\n0.732251 0.974975 0.563955 O\n0.476470 0.733248 0.581326 O\n0.101995 0.856757 0.100525 O\n0.993768 0.248530 0.600525 O\n0.201670 0.478256 0.592946 O\n0.548330 0.771744 0.907054 O\n0.756232 0.001470 0.899475 O\n0.273530 0.516752 0.918674 O\n0.151922 0.895144 0.418674 O\n0.017749 0.275025 0.936045 O\n0.025025 0.588980 0.757275 O\n0.266752 0.848078 0.743222 O\n0.998530 0.898005 0.754762 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O",
"density": 2.8486260126175607,
"density_atomic": 0.09209428966572261,
"volume": 781.807430855274,
"volume_molar": 6.539103327533926,
"formula_full": "Li24 Al8 Fe8 O32",
"formula_reduced": "Li3AlFeO4",
"formula_anonymous": "ABC3D4",
"energy": -474.25972271,
"energy_per_atom": -6.586940593194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.22772271,
"band_gap": 2.4242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9994925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.497000Z",
"spacegroup": 88
},
{
"id": "mp-1047076",
"created_at": "2022-09-04T14:39:11.059866Z",
"structure_string": "Zn4 Cr2 Ir2 O12\n1.0\n5.233134 0.000000 0.009266\n0.000000 5.224923 0.000000\n0.028320 0.000000 7.643729\nZn Cr Ir O\n4 2 2 12\ndirect\n0.990569 0.967483 0.249162 Zn\n0.509431 0.467483 0.250838 Zn\n0.490569 0.532517 0.749162 Zn\n0.009431 0.032517 0.750838 Zn\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.117423 0.415051 0.747392 O\n0.176619 0.173892 0.062653 O\n0.171671 0.176736 0.433501 O\n0.328329 0.676736 0.066499 O\n0.323381 0.673892 0.437347 O\n0.382577 0.915051 0.752608 O\n0.617423 0.084949 0.247392 O\n0.676619 0.326108 0.562653 O\n0.671671 0.323264 0.933501 O\n0.823381 0.826108 0.937347 O\n0.828329 0.823264 0.566499 O\n0.882577 0.584949 0.252608 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Cr",
"Ir",
"O"
],
"chemical_system": "Cr-Ir-O-Zn",
"density": 7.484816787599043,
"density_atomic": 0.09569424348537885,
"volume": 208.9989875206632,
"volume_molar": 6.293106607734586,
"formula_full": "Zn4 Cr2 Ir2 O12",
"formula_reduced": "Zn2CrIrO6",
"formula_anonymous": "ABC2D6",
"energy": -134.0230196,
"energy_per_atom": -6.7011509799999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -121.7810196,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0187658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.677000Z",
"spacegroup": 14
}
]
}