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{
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"results": [
{
"id": "mp-766000",
"created_at": "2022-09-04T14:39:10.827980Z",
"structure_string": "Li1 V1 Cr1 P4 O14\n1.0\n4.886582 0.024918 0.054881\n0.012939 8.074219 -0.012588\n-2.195341 0.007488 6.655809\nLi V Cr P O\n1 1 1 4 14\ndirect\n0.166836 0.867388 0.675476 Li\n0.204370 0.495281 0.724313 V\n0.785612 0.004967 0.272143 Cr\n0.398010 0.182770 0.516927 P\n0.230728 0.779748 0.093093 P\n0.774049 0.279878 0.911036 P\n0.601008 0.679246 0.480301 P\n0.041086 0.334616 0.852088 O\n0.146928 0.687149 0.890462 O\n0.169839 0.047911 0.488453 O\n0.265613 0.356625 0.520261 O\n0.388165 0.678591 0.605082 O\n0.579199 0.432092 0.904384 O\n0.604052 0.148354 0.744099 O\n0.421323 0.644853 0.251624 O\n0.417156 0.927984 0.079383 O\n0.578668 0.178629 0.377108 O\n0.744305 0.849115 0.491136 O\n0.821618 0.539505 0.539793 O\n0.868040 0.184548 0.103566 O\n0.969298 0.823428 0.156068 O\n",
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"formula_full": "Li1 V1 Cr1 P4 O14",
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{
"id": "mp-1205366",
"created_at": "2022-09-04T14:39:18.991672Z",
"structure_string": "Lu4 Rh4 O12\n1.0\n5.231085 0.000000 0.000000\n0.000000 5.721164 0.000000\n0.000000 0.000000 7.594166\nLu Rh O\n4 4 12\ndirect\n0.529886 0.584213 0.250000 Lu\n0.970114 0.084213 0.250000 Lu\n0.470114 0.415787 0.750000 Lu\n0.029886 0.915787 0.750000 Lu\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.356104 0.939910 0.250000 O\n0.143896 0.439910 0.250000 O\n0.643896 0.060090 0.750000 O\n0.856104 0.560090 0.750000 O\n0.825803 0.813235 0.067585 O\n0.674197 0.313235 0.432415 O\n0.174197 0.186765 0.567585 O\n0.325803 0.686765 0.932415 O\n0.174197 0.186765 0.932415 O\n0.325803 0.686765 0.567585 O\n0.825803 0.813235 0.432415 O\n0.674197 0.313235 0.067585 O\n",
"nsites": 20,
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"elements": [
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"density": 9.523534119416626,
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"volume": 227.27740404984675,
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"formula_full": "Lu4 Rh4 O12",
"formula_reduced": "LuRhO3",
"formula_anonymous": "ABC3",
"energy": -159.16044913,
"energy_per_atom": -7.958022456499999,
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"spacegroup": 62
},
{
"id": "mp-2367",
"created_at": "2022-09-04T14:39:45.931258Z",
"structure_string": "La1 C2\n1.0\n-1.969084 1.969084 3.294604\n1.969084 -1.969084 3.294604\n1.969084 1.969084 -3.294604\nLa C\n1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.598712 0.598712 0.000000 C\n0.401288 0.401288 0.000000 C\n",
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"elements": [
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"energy": -23.87407566,
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"updated_at": "2021-11-28T01:34:35.016000Z",
"spacegroup": 139
},
{
"id": "mp-1218241",
"created_at": "2022-09-04T14:39:24.019908Z",
"structure_string": "Sr1 La3 Mg1 Al1 O8\n1.0\n2.731341 -6.317148 0.000000\n2.731341 6.317148 0.000000\n0.000000 0.000000 5.437346\nSr La Mg Al O\n1 3 1 1 8\ndirect\n0.142351 0.857649 0.500000 Sr\n0.638019 0.361981 0.000000 La\n0.359408 0.640592 0.000000 La\n0.861688 0.138312 0.500000 La\n0.003957 0.996043 0.000000 Mg\n0.497344 0.502656 0.500000 Al\n0.823829 0.176171 0.000000 O\n0.337768 0.662232 0.500000 O\n0.670335 0.329665 0.500000 O\n0.175023 0.824977 0.000000 O\n0.736753 0.741615 0.743619 O\n0.258385 0.263247 0.256381 O\n0.258385 0.263247 0.743619 O\n0.736753 0.741615 0.256381 O\n",
"nsites": 14,
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],
"chemical_system": "Al-La-Mg-O-Sr",
"density": 6.049907577133729,
"density_atomic": 0.07461292995566425,
"volume": 187.6350387033312,
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"formula_full": "Sr1 La3 Mg1 Al1 O8",
"formula_reduced": "SrLa3MgAlO8",
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"spacegroup": 38
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{
"id": "mp-1187014",
"created_at": "2022-09-04T14:47:24.669516Z",
"structure_string": "Sm1 Eu1 Rh2\n1.0\n0.000000 3.506111 3.506111\n3.506111 0.000000 3.506111\n3.506111 3.506111 0.000000\nSm Eu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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],
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"density": 9.788614555983191,
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"volume": 86.19994318716331,
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"formula_full": "Sm1 Eu1 Rh2",
"formula_reduced": "SmEuRh2",
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"energy": -31.83254916,
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"updated_at": "2021-11-28T01:38:11.066000Z",
"spacegroup": 225
},
{
"id": "mp-849339",
"created_at": "2022-09-04T14:41:20.416661Z",
"structure_string": "Mn6 O10 F2\n1.0\n3.160600 4.445337 0.000000\n-3.160600 4.445337 0.000000\n0.000000 2.861362 6.653842\nMn O F\n6 10 2\ndirect\n0.325882 0.325882 0.155545 Mn\n0.672227 0.672227 0.331070 Mn\n0.343808 0.343808 0.679541 Mn\n0.669075 0.669075 0.837110 Mn\n0.996126 0.996126 0.491561 Mn\n0.995279 0.995279 0.008719 Mn\n0.972785 0.361325 0.333103 O\n0.637615 0.029458 0.665048 O\n0.768803 0.768803 0.038785 O\n0.896747 0.896747 0.294789 O\n0.227495 0.227495 0.966449 O\n0.569124 0.569124 0.627699 O\n0.029458 0.637615 0.665048 O\n0.361325 0.972785 0.333103 O\n0.692411 0.304004 0.000486 O\n0.304004 0.692411 0.000486 O\n0.104633 0.104633 0.704068 F\n0.433202 0.433202 0.367388 F\n",
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"elements": [
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],
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"density": 4.685898540961782,
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"volume": 186.972056903687,
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"formula_full": "Mn6 O10 F2",
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"energy": -143.24666745,
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"updated_at": "2021-11-28T01:35:19.205000Z",
"spacegroup": 8
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{
"id": "mp-1518489",
"created_at": "2022-09-04T14:47:07.115799Z",
"structure_string": "Na1 Sr1 Gd1 Mn1 O6\n1.0\n0.000000 -4.112564 -4.112564\n4.112564 0.000000 -4.112564\n4.112564 -4.112564 0.000000\nNa Sr Gd Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Mn\n0.731050 0.268950 0.268950 O\n0.268950 0.731050 0.731050 O\n0.731050 0.268950 0.731050 O\n0.268950 0.731050 0.268950 O\n0.731050 0.731050 0.268950 O\n0.268950 0.268950 0.731050 O\n",
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],
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"density_atomic": 0.07188396031322651,
"volume": 139.1130922173193,
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"formula_full": "Na1 Sr1 Gd1 Mn1 O6",
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"spacegroup": 216
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{
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"structure_string": "Mn1 V1 P4 O14\n1.0\n4.835941 0.020102 0.093026\n0.161996 8.166804 -0.050260\n-2.132243 -0.237874 6.700072\nMn V P O\n1 1 4 14\ndirect\n0.786032 0.003983 0.268250 Mn\n0.210006 0.504473 0.723304 V\n0.390349 0.182350 0.505736 P\n0.242763 0.770900 0.109698 P\n0.771654 0.277524 0.893705 P\n0.607953 0.692325 0.497704 P\n0.025593 0.336898 0.822310 O\n0.165585 0.658334 0.918262 O\n0.152819 0.057713 0.464031 O\n0.269870 0.360323 0.524045 O\n0.399246 0.669380 0.625931 O\n0.564367 0.427951 0.893611 O\n0.589650 0.149444 0.727168 O\n0.426591 0.645008 0.271410 O\n0.423913 0.915903 0.092069 O\n0.577961 0.182565 0.365851 O\n0.719354 0.862282 0.509980 O\n0.846906 0.558276 0.547481 O\n0.868285 0.190615 0.082618 O\n0.966405 0.817313 0.161439 O\n",
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"formula_full": "Mn1 V1 P4 O14",
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{
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"structure_string": "Nb6 Tl2\n1.0\n5.363015 0.000000 0.000000\n0.000000 5.363015 0.000000\n0.000000 0.000000 5.363015\nNb Tl\n6 2\ndirect\n0.500000 0.750000 0.000000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.250000 0.000000 Nb\n0.000000 0.500000 0.250000 Nb\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
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"volume": 154.25066143022502,
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"formula_full": "Nb6 Tl2",
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{
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"created_at": "2022-09-04T14:41:19.092872Z",
"structure_string": "K4 Nb4 P8 O32\n1.0\n12.006397 0.000000 0.000000\n0.000000 5.258713 0.000000\n0.000000 5.000258 12.061258\nK Nb P O\n4 4 8 32\ndirect\n0.365928 0.684710 0.052527 K\n0.634072 0.315290 0.947473 K\n0.134072 0.684710 0.552527 K\n0.865928 0.315290 0.447473 K\n0.377349 0.911610 0.331001 Nb\n0.877349 0.088390 0.168999 Nb\n0.622651 0.088390 0.668999 Nb\n0.122651 0.911610 0.831001 Nb\n0.563842 0.384572 0.365480 P\n0.936158 0.384572 0.865480 P\n0.436158 0.615428 0.634520 P\n0.063842 0.615428 0.134520 P\n0.189054 0.395114 0.348020 P\n0.310946 0.395114 0.848020 P\n0.810946 0.604886 0.651980 P\n0.689054 0.604886 0.151980 P\n0.513479 0.667070 0.347587 O\n0.013479 0.332930 0.152413 O\n0.486521 0.332930 0.652413 O\n0.986521 0.667070 0.847587 O\n0.671823 0.444644 0.285513 O\n0.171823 0.555356 0.214487 O\n0.328177 0.555356 0.714487 O\n0.828177 0.444644 0.785513 O\n0.277022 0.574649 0.375908 O\n0.777022 0.425351 0.124092 O\n0.722978 0.425351 0.624092 O\n0.222978 0.574649 0.875908 O\n0.083259 0.364445 0.411257 O\n0.583259 0.635555 0.088743 O\n0.916741 0.635555 0.588743 O\n0.416741 0.364445 0.911257 O\n0.890584 0.228767 0.979310 O\n0.390584 0.771233 0.520690 O\n0.109416 0.771233 0.020690 O\n0.609416 0.228767 0.479310 O\n0.019398 0.224192 0.823149 O\n0.519398 0.775808 0.676851 O\n0.980602 0.775808 0.176851 O\n0.480602 0.224192 0.323149 O\n0.640785 0.982224 0.812882 O\n0.140785 0.017776 0.687118 O\n0.359215 0.017776 0.187118 O\n0.859215 0.982224 0.312882 O\n0.255959 0.118941 0.861056 O\n0.755959 0.881059 0.638944 O\n0.744041 0.881059 0.138944 O\n0.244041 0.118941 0.361056 O\n",
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{
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"structure_string": "Ce2 Cr2 S4 O2\n1.0\n1.889036 5.651850 0.000000\n-1.889036 5.651850 0.000000\n0.000000 0.030118 8.026830\nCe Cr S O\n2 2 4 2\ndirect\n0.734682 0.734682 0.293387 Ce\n0.265318 0.265318 0.706613 Ce\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.451204 0.451204 0.297711 S\n0.858759 0.858759 0.965223 S\n0.141241 0.141241 0.034777 S\n0.548796 0.548796 0.702289 S\n0.173612 0.173612 0.433180 O\n0.826388 0.826388 0.566820 O\n",
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"formula_full": "Ce2 Cr2 S4 O2",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.19938939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.864000Z",
"spacegroup": 12
},
{
"id": "mp-1048331",
"created_at": "2022-09-04T14:45:09.159774Z",
"structure_string": "Mo4 P8 O28\n1.0\n8.936790 0.000000 0.000000\n0.000000 7.035455 0.000000\n0.000000 3.184819 9.185109\nMo P O\n4 8 28\ndirect\n0.076884 0.701161 0.197206 Mo\n0.423116 0.701161 0.697206 Mo\n0.576884 0.298839 0.302794 Mo\n0.923116 0.298839 0.802794 Mo\n0.712586 0.526022 0.532419 P\n0.245849 0.096354 0.248417 P\n0.745849 0.903646 0.251583 P\n0.254151 0.096354 0.748417 P\n0.787414 0.526022 0.032419 P\n0.754151 0.903646 0.751583 P\n0.212586 0.473978 0.967581 P\n0.287414 0.473978 0.467581 P\n0.131196 0.518181 0.391284 O\n0.223721 0.261202 0.084102 O\n0.261447 0.896314 0.716082 O\n0.082164 0.119552 0.781642 O\n0.868804 0.481819 0.608716 O\n0.776279 0.738798 0.915898 O\n0.192061 0.635109 0.044017 O\n0.910319 0.523233 0.140297 O\n0.582164 0.880448 0.718358 O\n0.692061 0.364891 0.455983 O\n0.368804 0.518181 0.891284 O\n0.859701 0.865914 0.647359 O\n0.631196 0.481819 0.108716 O\n0.738553 0.103686 0.283918 O\n0.410319 0.476767 0.359703 O\n0.807939 0.364891 0.955983 O\n0.917836 0.880448 0.218358 O\n0.238553 0.896314 0.216082 O\n0.140299 0.134086 0.352641 O\n0.589681 0.523233 0.640297 O\n0.276279 0.261202 0.584102 O\n0.307939 0.635109 0.544017 O\n0.089681 0.476767 0.859703 O\n0.417836 0.119552 0.281642 O\n0.723721 0.738798 0.415898 O\n0.640299 0.865914 0.147359 O\n0.761447 0.103686 0.783918 O\n0.359701 0.134086 0.852641 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.1040383795426205,
"density_atomic": 0.0692631014597547,
"volume": 577.5080693324422,
"volume_molar": 8.694587208889516,
"formula_full": "Mo4 P8 O28",
"formula_reduced": "MoP2O7",
"formula_anonymous": "AB2C7",
"energy": -318.33712756,
"energy_per_atom": -7.958428189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.29312756,
"band_gap": 1.7563,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.320000Z",
"spacegroup": 14
}
]
}