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{
"id": "mp-1176228",
"created_at": "2022-09-04T14:40:03.372183Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.950480 0.000000 0.000000\n-0.095329 5.150474 0.000000\n-0.520408 -1.402648 19.283070\nLi Mn Co O\n9 2 5 16\ndirect\n0.010764 0.626952 0.876705 Li\n0.512668 0.745896 0.745121 Li\n0.019500 0.866023 0.616882 Li\n0.502746 0.991887 0.503266 Li\n0.984288 0.129771 0.375613 Li\n0.494892 0.251518 0.252654 Li\n0.999826 0.375027 0.126941 Li\n0.499419 0.500192 0.002701 Li\n0.990837 0.506876 0.499566 Li\n0.006408 0.004802 0.001186 Mn\n0.995848 0.255463 0.749633 Mn\n0.511910 0.115903 0.876182 Co\n0.501193 0.387603 0.614561 Co\n0.488085 0.618153 0.379910 Co\n0.994410 0.738852 0.251629 Co\n0.502383 0.878096 0.127122 Co\n0.554218 0.824659 0.934460 O\n0.993546 0.965847 0.813154 O\n0.480396 0.095137 0.696964 O\n0.991814 0.191676 0.567139 O\n0.489377 0.348992 0.428877 O\n0.025647 0.453661 0.314335 O\n0.505658 0.578115 0.189573 O\n0.014531 0.712364 0.063035 O\n0.509898 0.411898 0.808993 O\n0.997015 0.533683 0.691532 O\n0.500388 0.675071 0.568113 O\n0.952294 0.804958 0.430407 O\n0.487306 0.899380 0.311872 O\n0.984212 0.041737 0.185922 O\n0.466520 0.178215 0.061128 O\n0.032008 0.291598 0.934821 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
},
{
"id": "mp-1201760",
"created_at": "2022-09-04T14:40:03.374321Z",
"structure_string": "Er20 Ir12\n1.0\n10.796166 0.000000 0.000000\n0.000000 10.796166 0.000000\n0.000000 0.000000 6.333592\nEr Ir\n20 12\ndirect\n0.290962 0.087815 0.378014 Er\n0.290962 0.912185 0.878014 Er\n0.709038 0.087815 0.878014 Er\n0.709038 0.912185 0.378014 Er\n0.587815 0.790962 0.878014 Er\n0.587815 0.209038 0.378014 Er\n0.412185 0.790962 0.378014 Er\n0.412185 0.209038 0.878014 Er\n0.209038 0.412185 0.621986 Er\n0.209038 0.587815 0.121986 Er\n0.790962 0.412185 0.121986 Er\n0.790962 0.587815 0.621986 Er\n0.912185 0.709038 0.121986 Er\n0.912185 0.290962 0.621986 Er\n0.087815 0.709038 0.621986 Er\n0.087815 0.290962 0.121986 Er\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.846069 0.153931 0.250000 Ir\n0.846069 0.846069 0.750000 Ir\n0.153931 0.153931 0.750000 Ir\n0.153931 0.846069 0.250000 Ir\n0.653931 0.346069 0.750000 Ir\n0.653931 0.653931 0.250000 Ir\n0.346069 0.346069 0.250000 Ir\n0.346069 0.653931 0.750000 Ir\n0.500000 0.000000 0.119054 Ir\n0.500000 0.000000 0.619054 Ir\n0.000000 0.500000 0.880946 Ir\n0.000000 0.500000 0.380946 Ir\n",
"nsites": 32,
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"elements": [
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"density": 12.712924346921643,
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"volume": 738.2257513596654,
"volume_molar": 13.892810585452084,
"formula_full": "Er20 Ir12",
"formula_reduced": "Er5Ir3",
"formula_anonymous": "A3B5",
"energy": -224.92659904,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:48.325000Z",
"spacegroup": 130
},
{
"id": "mp-1189727",
"created_at": "2022-09-04T14:40:03.378707Z",
"structure_string": "La2 Co8 B8\n1.0\n7.140018 0.000000 0.000000\n0.000000 7.140018 0.000000\n0.000000 0.000000 3.792236\nLa Co B\n2 8 8\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.385233 0.143121 0.894723 Co\n0.614767 0.856879 0.894723 Co\n0.356879 0.885233 0.394723 Co\n0.643121 0.114767 0.394723 Co\n0.114767 0.356879 0.605277 Co\n0.885233 0.643121 0.605277 Co\n0.143121 0.614767 0.105277 Co\n0.856879 0.385233 0.105277 Co\n0.793611 0.660640 0.102976 B\n0.206389 0.339360 0.102976 B\n0.839360 0.293611 0.602976 B\n0.160640 0.706389 0.602976 B\n0.706389 0.839360 0.397024 B\n0.293611 0.160640 0.397024 B\n0.660640 0.206389 0.897024 B\n0.339360 0.793611 0.897024 B\n",
"nsites": 18,
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"elements": [
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"Co",
"B"
],
"chemical_system": "B-Co-La",
"density": 7.178588313043916,
"density_atomic": 0.09310618568930083,
"volume": 193.32764914317013,
"volume_molar": 6.468035088555911,
"formula_full": "La2 Co8 B8",
"formula_reduced": "La(CoB)4",
"formula_anonymous": "AB4C4",
"energy": -128.18525563,
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"updated_at": "2021-11-28T01:34:45.892000Z",
"spacegroup": 86
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{
"id": "mp-17959",
"created_at": "2022-09-04T14:40:03.386366Z",
"structure_string": "Nd8 Si4 Te4 O16\n1.0\n6.473981 0.000000 0.000000\n0.000000 8.795482 0.000000\n0.000000 0.920630 9.934405\nNd Si Te O\n8 4 4 16\ndirect\n0.304036 0.836761 0.653702 Nd\n0.195964 0.336761 0.653702 Nd\n0.695964 0.163239 0.346298 Nd\n0.804036 0.663239 0.346298 Nd\n0.152706 0.304853 0.105754 Nd\n0.652706 0.195147 0.894246 Nd\n0.847294 0.695147 0.894246 Nd\n0.347294 0.804853 0.105754 Nd\n0.809285 0.942813 0.125446 Si\n0.190715 0.057187 0.874554 Si\n0.309285 0.557187 0.874554 Si\n0.690715 0.442813 0.125446 Si\n0.713490 0.380654 0.590918 Te\n0.213490 0.119346 0.409082 Te\n0.286510 0.619346 0.409082 Te\n0.786510 0.880654 0.590918 Te\n0.861849 0.408102 0.247990 O\n0.361849 0.091898 0.752010 O\n0.138151 0.591898 0.752010 O\n0.638151 0.908102 0.247990 O\n0.509418 0.316104 0.156879 O\n0.009418 0.183896 0.843121 O\n0.490582 0.683896 0.843121 O\n0.990582 0.816104 0.156879 O\n0.866614 0.124037 0.125549 O\n0.194284 0.577694 0.019296 O\n0.133386 0.875963 0.874451 O\n0.633386 0.624037 0.125549 O\n0.305716 0.077694 0.019296 O\n0.805716 0.422306 0.980704 O\n0.694284 0.922306 0.980704 O\n0.366614 0.375963 0.874451 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Nd",
"Si",
"Te",
"O"
],
"chemical_system": "Nd-O-Si-Te",
"density": 5.966816848603905,
"density_atomic": 0.05656881126519211,
"volume": 565.6827372593248,
"volume_molar": 10.64569084149297,
"formula_full": "Nd8 Si4 Te4 O16",
"formula_reduced": "Nd2SiTeO4",
"formula_anonymous": "ABC2D4",
"energy": -256.09420332,
"energy_per_atom": -8.00294385375,
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"updated_at": "2021-11-28T01:34:48.251000Z",
"spacegroup": 14
},
{
"id": "mp-865318",
"created_at": "2022-09-04T14:40:03.480370Z",
"structure_string": "Lu2 Mg1 Ru1\n1.0\n0.000000 3.479338 3.479338\n3.479338 0.000000 3.479338\n3.479338 3.479338 0.000000\nLu Mg Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.369259735447688,
"density_atomic": 0.047483216992200795,
"volume": 84.24029064115447,
"volume_molar": 12.682672197608573,
"formula_full": "Lu2 Mg1 Ru1",
"formula_reduced": "Lu2MgRu",
"formula_anonymous": "ABC2",
"energy": -20.96186545,
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"energy_uncorrected": -20.96186545,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:45.733000Z",
"spacegroup": 225
},
{
"id": "mp-752451",
"created_at": "2022-09-04T14:40:04.129829Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n-2.727865 2.727865 4.799179\n2.727865 -2.727865 4.799179\n2.727865 2.727865 -4.799179\nZn Cu O\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.875000 0.625000 0.750000 Cu\n0.875000 0.125000 0.750000 Cu\n0.375000 0.125000 0.250000 Cu\n0.875000 0.125000 0.250000 Cu\n0.655641 0.122110 0.872915 O\n0.500805 0.467274 0.372915 O\n0.872110 0.499195 0.966469 O\n0.217274 0.344359 0.466469 O\n0.532726 0.905641 0.033531 O\n0.877890 0.750805 0.533531 O\n0.249195 0.782726 0.127085 O\n0.094359 0.127890 0.627085 O\n",
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"chemical_system": "Cu-O-Zn",
"density": 5.963365178437658,
"density_atomic": 0.09800660574432457,
"volume": 142.84751414126717,
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"formula_full": "Zn2 Cu4 O8",
"formula_reduced": "Zn(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -73.60877307,
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"spacegroup": 88
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{
"id": "mp-1217845",
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"structure_string": "Ta2 W2 O14\n1.0\n-3.708266 3.727589 5.242582\n3.708266 -3.727589 5.242582\n3.708266 3.727589 -5.242582\nTa W O\n2 2 14\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.188855 0.938855 0.250000 O\n0.557263 0.307263 0.250000 O\n0.196109 0.939411 0.882429 O\n0.556982 0.313679 0.617571 O\n0.556982 0.939411 0.243303 O\n0.196109 0.313679 0.256697 O\n0.811145 0.061145 0.750000 O\n0.442737 0.692737 0.750000 O\n0.803891 0.060589 0.117571 O\n0.443018 0.686321 0.382429 O\n0.443018 0.060589 0.756697 O\n0.803891 0.686321 0.743303 O\n0.876460 0.626460 0.250000 O\n0.123540 0.373540 0.750000 O\n",
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"formula_full": "Ta2 W2 O14",
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"energy": -153.4158799,
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"updated_at": "2021-11-28T01:35:04.324000Z",
"spacegroup": 74
},
{
"id": "mp-1077875",
"created_at": "2022-09-04T14:40:03.388201Z",
"structure_string": "Sr2 Rh1 O4\n1.0\n-1.975421 1.975421 6.371592\n1.975421 -1.975421 6.371592\n1.975421 1.975421 -6.371592\nSr Rh O\n2 1 4\ndirect\n0.645524 0.645524 0.000000 Sr\n0.354476 0.354476 0.000000 Sr\n0.000000 0.000000 0.000000 Rh\n0.836908 0.836908 0.000000 O\n0.163092 0.163092 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
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"elements": [
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"density": 5.712544566675654,
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"volume": 99.45515125289495,
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"formula_full": "Sr2 Rh1 O4",
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"energy": -46.90521281,
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"updated_at": "2021-11-28T01:34:48.284000Z",
"spacegroup": 139
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{
"id": "mp-1204772",
"created_at": "2022-09-04T14:40:03.388556Z",
"structure_string": "Co10 As10 O35\n1.0\n5.407731 0.000000 0.000000\n0.632596 7.778962 0.000000\n0.365256 1.977977 16.168229\nCo As O\n10 10 35\ndirect\n0.619840 0.821400 0.063400 Co\n0.380160 0.178600 0.936600 Co\n0.405528 0.257703 0.261389 Co\n0.594472 0.742297 0.738611 Co\n0.225512 0.608922 0.461513 Co\n0.774488 0.391078 0.538487 Co\n0.994593 0.032143 0.661573 Co\n0.005407 0.967857 0.338427 Co\n0.837495 0.406618 0.866654 Co\n0.162505 0.593382 0.133346 Co\n0.507783 0.736689 0.276316 As\n0.492217 0.263311 0.723684 As\n0.290558 0.178323 0.473784 As\n0.709442 0.821677 0.526216 As\n0.118531 0.609876 0.671782 As\n0.881469 0.390124 0.328218 As\n0.881934 0.967551 0.869948 As\n0.118066 0.032449 0.130052 As\n0.696358 0.379744 0.076175 As\n0.303642 0.620256 0.923825 As\n0.415206 0.741523 0.175006 O\n0.584794 0.258477 0.824994 O\n0.219853 0.157231 0.372893 O\n0.780147 0.842769 0.627107 O\n0.056415 0.541965 0.578256 O\n0.943585 0.458035 0.421744 O\n0.781026 0.952920 0.771548 O\n0.218974 0.047080 0.228452 O\n0.642994 0.332558 0.978710 O\n0.357006 0.667442 0.021290 O\n0.597414 0.508558 0.294605 O\n0.402586 0.491442 0.705395 O\n0.500000 0.000000 0.500000 O\n0.084579 0.776110 0.876246 O\n0.915421 0.223890 0.123754 O\n0.842950 0.566978 0.076283 O\n0.157050 0.433022 0.923717 O\n0.748265 0.853135 0.284277 O\n0.251735 0.146865 0.715723 O\n0.447972 0.357156 0.478361 O\n0.552028 0.642844 0.521639 O\n0.252132 0.802936 0.676267 O\n0.747868 0.197064 0.323733 O\n0.056289 0.135021 0.883425 O\n0.943711 0.864979 0.116575 O\n0.557603 0.628811 0.859184 O\n0.442397 0.371189 0.140816 O\n0.351732 0.051226 0.057358 O\n0.648268 0.948774 0.942642 O\n0.103426 0.441343 0.254234 O\n0.896574 0.558657 0.745766 O\n0.957478 0.837446 0.460156 O\n0.042522 0.162554 0.539844 O\n0.729283 0.247825 0.651998 O\n0.270717 0.752175 0.348002 O\n",
"nsites": 55,
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"elements": [
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],
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"density": 4.63518083393625,
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"volume": 680.141354224305,
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"formula_full": "Co10 As10 O35",
"formula_reduced": "Co2As2O7",
"formula_anonymous": "A2B2C7",
"energy": -377.24669055,
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"updated_at": "2021-11-28T01:34:45.638000Z",
"spacegroup": 2
},
{
"id": "mp-1181809",
"created_at": "2022-09-04T14:40:03.396274Z",
"structure_string": "Cr4 N4 O14\n1.0\n4.226393 6.359989 0.000000\n-4.226393 6.359989 0.000000\n0.000000 0.115691 8.759900\nCr N O\n4 4 14\ndirect\n0.067204 0.736896 0.623456 Cr\n0.263104 0.932796 0.876544 Cr\n0.932796 0.263104 0.376544 Cr\n0.736896 0.067204 0.123456 Cr\n0.078130 0.488977 0.180368 N\n0.511023 0.921870 0.319632 N\n0.921870 0.511023 0.819632 N\n0.488977 0.078130 0.680368 N\n0.251553 0.637475 0.517213 O\n0.362525 0.748447 0.982787 O\n0.748447 0.362525 0.482787 O\n0.637475 0.251553 0.017213 O\n0.055333 0.528762 0.760790 O\n0.471238 0.944667 0.739210 O\n0.944667 0.471238 0.239210 O\n0.528762 0.055333 0.260790 O\n0.866622 0.815583 0.535036 O\n0.184417 0.133378 0.964964 O\n0.133378 0.184417 0.464964 O\n0.815583 0.866622 0.035036 O\n0.090601 0.909399 0.750000 O\n0.909399 0.090601 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "Cr-N-O",
"density": 1.7207430507542663,
"density_atomic": 0.0467161768486435,
"volume": 470.9289476165431,
"volume_molar": 12.89091095684313,
"formula_full": "Cr4 N4 O14",
"formula_reduced": "Cr2N2O7",
"formula_anonymous": "A2B2C7",
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"energy_per_atom": -7.172746171818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.18641578,
"band_gap": 0.2802,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0017824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.372000Z",
"spacegroup": 15
},
{
"id": "mp-755178",
"created_at": "2022-09-04T14:40:03.405984Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.753425 0.000000 0.000000\n0.252818 5.820426 0.000000\n0.219410 0.381696 7.929074\nMn O F\n6 4 8\ndirect\n0.527021 0.510747 0.003595 Mn\n0.502867 0.830322 0.661170 Mn\n0.466023 0.185641 0.348108 Mn\n0.001916 0.337646 0.673609 Mn\n0.003160 0.651024 0.310552 Mn\n0.986002 0.989313 0.005698 Mn\n0.814793 0.696761 0.099839 O\n0.700729 0.539965 0.768719 O\n0.298313 0.131036 0.571525 O\n0.309687 0.472073 0.223696 O\n0.805964 0.360922 0.441659 F\n0.798694 0.044100 0.767763 F\n0.688461 0.191233 0.121802 F\n0.706977 0.861564 0.424531 F\n0.300563 0.804473 0.890391 F\n0.187645 0.630121 0.546756 F\n0.203726 0.967203 0.234276 F\n0.197460 0.295853 0.906313 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.129999451430438,
"density_atomic": 0.08205189508816006,
"volume": 219.37336097673344,
"volume_molar": 7.3394292155343335,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.23484156,
"energy_per_atom": -7.513046753333334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -118.78284156,
"band_gap": 0.0157,
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"is_magnetic": true,
"total_magnetization": 26.0027144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.445000Z",
"spacegroup": 1
},
{
"id": "mp-1518709",
"created_at": "2022-09-04T14:40:03.443508Z",
"structure_string": "K1 Sr1 Bi1 W1 O6\n1.0\n0.000000 -4.272418 -4.272418\n4.272418 -0.000000 -4.272418\n4.272418 -4.272418 0.000000\nK Sr Bi W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 W\n0.728305 0.271695 0.271695 O\n0.271695 0.728305 0.728305 O\n0.728305 0.271695 0.728305 O\n0.271695 0.728305 0.271695 O\n0.728305 0.728305 0.271695 O\n0.271695 0.271695 0.728305 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-K-O-Sr-W",
"density": 6.553159166550671,
"density_atomic": 0.06411339814299843,
"volume": 155.97363873454364,
"volume_molar": 9.3929520730881,
"formula_full": "K1 Sr1 Bi1 W1 O6",
"formula_reduced": "KSrBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.25038191,
"energy_per_atom": -7.225038191,
"energy_above_hull": null,
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"energy_uncorrected": -63.69038191,
"band_gap": 2.267100000000001,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.928000Z",
"spacegroup": 216
}
]
}