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{
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{
"id": "mp-850920",
"created_at": "2022-09-04T14:48:15.953381Z",
"structure_string": "Li2 Mn8 B8 O24\n1.0\n6.176430 0.000000 0.000000\n-0.840368 7.726559 0.000000\n-0.060641 -0.212489 10.360331\nLi Mn B O\n2 8 8 24\ndirect\n0.368284 0.691090 0.793383 Li\n0.631716 0.308910 0.206617 Li\n0.544949 0.814709 0.531458 Mn\n0.922391 0.674226 0.700081 Mn\n0.077609 0.325774 0.299919 Mn\n0.561665 0.814240 0.056351 Mn\n0.455051 0.185291 0.468542 Mn\n0.958871 0.697600 0.209658 Mn\n0.041129 0.302400 0.790342 Mn\n0.438335 0.185760 0.943649 Mn\n0.254627 0.484919 0.555563 B\n0.747337 0.005338 0.294758 B\n0.245605 0.503260 0.035770 B\n0.718123 0.987201 0.787267 B\n0.252663 0.994662 0.705242 B\n0.745373 0.515081 0.444437 B\n0.281877 0.012799 0.212733 B\n0.754395 0.496740 0.964230 B\n0.340911 0.985096 0.580661 O\n0.159541 0.884205 0.273694 O\n0.656095 0.825685 0.727639 O\n0.188493 0.504294 0.682983 O\n0.364428 0.989764 0.088911 O\n0.340012 0.622031 0.485620 O\n0.162116 0.855314 0.766667 O\n0.211717 0.322534 0.492917 O\n0.714004 0.841087 0.230968 O\n0.156301 0.523339 0.157853 O\n0.788283 0.677466 0.507083 O\n0.357834 0.637182 0.972590 O\n0.659988 0.377969 0.514380 O\n0.209077 0.339075 0.974580 O\n0.811507 0.495706 0.317017 O\n0.343905 0.174315 0.272361 O\n0.790923 0.660925 0.025420 O\n0.840459 0.115795 0.726306 O\n0.642166 0.362818 0.027410 O\n0.659089 0.014904 0.419339 O\n0.843699 0.476661 0.842147 O\n0.285996 0.158913 0.769032 O\n0.837884 0.144686 0.233333 O\n0.635572 0.010236 0.911089 O\n",
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"formula_full": "Li2 Mn8 B8 O24",
"formula_reduced": "LiMn4(BO3)4",
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"updated_at": "2021-11-28T01:40:04.290000Z",
"spacegroup": 2
},
{
"id": "mp-1186335",
"created_at": "2022-09-04T14:48:15.954595Z",
"structure_string": "Nd1 Y1 Mg2\n1.0\n0.000000 3.845435 3.845435\n3.845435 0.000000 3.845435\n3.845435 3.845435 0.000000\nNd Y Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"density": 4.113947091800651,
"density_atomic": 0.035171717096191345,
"volume": 113.72774292083538,
"volume_molar": 17.122111904659107,
"formula_full": "Nd1 Y1 Mg2",
"formula_reduced": "NdYMg2",
"formula_anonymous": "ABC2",
"energy": -14.88157494,
"energy_per_atom": -3.720393735,
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"updated_at": "2021-11-28T01:38:46.873000Z",
"spacegroup": 225
},
{
"id": "mp-1077933",
"created_at": "2022-09-04T14:48:15.965087Z",
"structure_string": "Gd2 Cu4\n1.0\n-2.175086 3.505576 3.708498\n2.175086 -3.505576 3.708498\n2.175086 3.505576 -3.708498\nGd Cu\n2 4\ndirect\n0.712179 0.462179 0.250000 Gd\n0.287821 0.537821 0.750000 Gd\n0.885787 0.835001 0.050787 Cu\n0.114213 0.164999 0.949213 Cu\n0.715786 0.164999 0.550787 Cu\n0.284214 0.835001 0.449213 Cu\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Cu-Gd",
"density": 8.348842082524154,
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"volume": 113.10813993320278,
"volume_molar": 11.352552329658737,
"formula_full": "Gd2 Cu4",
"formula_reduced": "GdCu2",
"formula_anonymous": "AB2",
"energy": -46.06142784,
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"updated_at": "2021-11-28T01:40:03.372000Z",
"spacegroup": 74
},
{
"id": "mp-850099",
"created_at": "2022-09-04T14:48:15.981014Z",
"structure_string": "Cu1 S2\n1.0\n3.551538 0.000000 0.000000\n0.000000 3.551538 0.000000\n0.000000 0.000000 4.165616\nCu S\n1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.160442 S\n0.500000 0.000000 0.839558 S\n",
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"density_atomic": 0.057096447858974476,
"volume": 52.54267318712817,
"volume_molar": 10.54731246131879,
"formula_full": "Cu1 S2",
"formula_reduced": "CuS2",
"formula_anonymous": "AB2",
"energy": -12.05956612,
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"spacegroup": 115
},
{
"id": "mp-542455",
"created_at": "2022-09-04T14:48:16.346698Z",
"structure_string": "Ca2 B5 Os3\n1.0\n2.035838 5.264292 0.000000\n-2.035838 5.264292 0.000000\n0.000000 4.389703 6.638812\nCa B Os\n2 5 3\ndirect\n0.393934 0.913259 0.741591 Ca\n0.086741 0.606066 0.258409 Ca\n0.737921 0.262079 0.000000 B\n0.538623 0.533772 0.377524 B\n0.466228 0.461377 0.622476 B\n0.074590 0.626490 0.810183 B\n0.373510 0.925410 0.189817 B\n0.007148 0.992852 0.500000 Os\n0.608241 0.120664 0.903610 Os\n0.879336 0.391759 0.096390 Os\n",
"nsites": 10,
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"elements": [
"Ca",
"B",
"Os"
],
"chemical_system": "B-Ca-Os",
"density": 8.225715240956434,
"density_atomic": 0.0702742868145111,
"volume": 142.29955867634754,
"volume_molar": 8.569479724348442,
"formula_full": "Ca2 B5 Os3",
"formula_reduced": "Ca2B5Os3",
"formula_anonymous": "A2B3C5",
"energy": -74.77094031,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:48.683000Z",
"spacegroup": 5
},
{
"id": "mp-1177958",
"created_at": "2022-09-04T14:48:17.179556Z",
"structure_string": "Li8 Fe4 B4 O16\n1.0\n4.891676 0.000000 0.000000\n0.000000 6.425973 0.000000\n0.000000 0.058527 9.928472\nLi Fe B O\n8 4 4 16\ndirect\n0.675130 0.002214 0.415462 Li\n0.824870 0.002214 0.915462 Li\n0.151789 0.742066 0.346119 Li\n0.348211 0.742066 0.846119 Li\n0.651789 0.257934 0.153881 Li\n0.848211 0.257934 0.653881 Li\n0.175130 0.997786 0.084538 Li\n0.324870 0.997786 0.584538 Li\n0.650181 0.738346 0.167754 Fe\n0.849819 0.738346 0.667754 Fe\n0.150181 0.261654 0.332246 Fe\n0.349819 0.261654 0.832246 Fe\n0.152848 0.500236 0.082745 B\n0.347152 0.500236 0.582745 B\n0.652848 0.499764 0.417255 B\n0.847152 0.499764 0.917255 B\n0.771437 0.989567 0.112678 O\n0.728563 0.989567 0.612678 O\n0.263379 0.689284 0.139150 O\n0.236621 0.689284 0.639150 O\n0.749989 0.689004 0.354692 O\n0.750011 0.689004 0.854692 O\n0.832047 0.506970 0.073290 O\n0.667953 0.506970 0.573290 O\n0.332047 0.493030 0.426710 O\n0.167953 0.493030 0.926710 O\n0.249989 0.310996 0.145308 O\n0.250011 0.310996 0.645308 O\n0.763379 0.310716 0.360850 O\n0.736621 0.310716 0.860850 O\n0.271437 0.010433 0.387322 O\n0.228563 0.010433 0.887322 O\n",
"nsites": 32,
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"elements": [
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"B",
"O"
],
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"density": 3.0761316830057743,
"density_atomic": 0.10253472776400158,
"volume": 312.0893837417953,
"volume_molar": 5.8732693706085835,
"formula_full": "Li8 Fe4 B4 O16",
"formula_reduced": "Li2FeBO4",
"formula_anonymous": "ABC2D4",
"energy": -227.17330053,
"energy_per_atom": -7.0991656415625,
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"updated_at": "2021-11-28T01:38:56.231000Z",
"spacegroup": 14
},
{
"id": "mp-1224132",
"created_at": "2022-09-04T14:48:17.230940Z",
"structure_string": "Ho2 Mn3 Sb3 O14\n1.0\n3.669266 6.266237 0.000000\n-3.669266 6.266237 0.000000\n0.000000 4.114556 5.954060\nHo Mn Sb O\n2 3 3 14\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.870809 0.870809 0.880833 O\n0.129191 0.129191 0.119167 O\n0.575347 0.575347 0.177964 O\n0.168120 0.168120 0.591945 O\n0.157208 0.592602 0.577274 O\n0.586644 0.170421 0.167842 O\n0.170421 0.586644 0.167842 O\n0.592602 0.157208 0.577274 O\n0.424653 0.424653 0.822036 O\n0.831880 0.831880 0.408055 O\n0.842792 0.407398 0.422726 O\n0.413356 0.829579 0.832158 O\n0.829579 0.413356 0.832158 O\n0.407398 0.842792 0.422726 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Ho-Mn-O-Sb",
"density": 6.573969412114316,
"density_atomic": 0.08035140314373007,
"volume": 273.7973344491208,
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"formula_full": "Ho2 Mn3 Sb3 O14",
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"energy": -172.38054676000002,
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},
{
"id": "mp-1028306",
"created_at": "2022-09-04T14:48:17.232989Z",
"structure_string": "La1 Mg14 Sn1\n1.0\n6.509391 0.000000 0.000000\n-3.254696 5.637298 -0.000000\n-0.000000 0.000000 10.593600\nLa Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 La\n0.161166 0.830583 0.125000 Mg\n0.179632 0.839815 0.625000 Mg\n0.669417 0.338834 0.125000 Mg\n0.660185 0.320368 0.625000 Mg\n0.669417 0.830583 0.125000 Mg\n0.660185 0.839815 0.625000 Mg\n0.334598 0.165402 0.368729 Mg\n0.334598 0.165402 0.881271 Mg\n0.334598 0.669198 0.368729 Mg\n0.334598 0.669198 0.881271 Mg\n0.830802 0.165402 0.368729 Mg\n0.830802 0.165402 0.881271 Mg\n0.833333 0.666667 0.385751 Mg\n0.833333 0.666667 0.864249 Mg\n0.166667 0.333333 0.125000 Sn\n",
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{
"id": "mp-504908",
"created_at": "2022-09-04T14:48:15.949639Z",
"structure_string": "In6 Te3 O18\n1.0\n4.528304 -7.843253 0.000000\n4.528304 7.843253 0.000000\n0.000000 0.000000 4.900795\nIn Te O\n6 3 18\ndirect\n0.632120 0.000000 0.000000 In\n0.000000 0.632120 0.000000 In\n0.367880 0.367880 0.000000 In\n0.294936 0.000000 0.500000 In\n0.000000 0.294936 0.500000 In\n0.705064 0.705064 0.500000 In\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.513551 Te\n0.666667 0.333333 0.486449 Te\n0.086519 0.880650 0.780039 O\n0.119350 0.205869 0.780039 O\n0.794131 0.913481 0.780039 O\n0.205869 0.119350 0.219961 O\n0.913481 0.794131 0.219961 O\n0.880650 0.086519 0.219961 O\n0.461039 0.589651 0.737801 O\n0.410349 0.871387 0.737801 O\n0.128613 0.538961 0.737801 O\n0.871387 0.410349 0.262199 O\n0.538961 0.128613 0.262199 O\n0.589651 0.461039 0.262199 O\n0.220414 0.760344 0.289505 O\n0.239656 0.460070 0.289505 O\n0.539930 0.779586 0.289505 O\n0.460070 0.239656 0.710495 O\n0.779586 0.539930 0.710495 O\n0.760344 0.220414 0.710495 O\n",
"nsites": 27,
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"elements": [
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"volume": 348.1194839904909,
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"formula_full": "In6 Te3 O18",
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"energy": -164.21658561,
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{
"id": "mp-866500",
"created_at": "2022-09-04T14:48:15.972720Z",
"structure_string": "Ce6 Mn2 Al2 S14\n1.0\n5.031123 -8.714161 0.000000\n5.031123 8.714161 0.000000\n0.000000 0.000000 5.998899\nCe Mn Al S\n6 2 2 14\ndirect\n0.140781 0.372438 0.243945 Ce\n0.859219 0.627562 0.743945 Ce\n0.627562 0.768343 0.243945 Ce\n0.231657 0.859219 0.243945 Ce\n0.768343 0.140781 0.743945 Ce\n0.372438 0.231657 0.743945 Ce\n0.000000 0.000000 0.021572 Mn\n0.000000 0.000000 0.521572 Mn\n0.333333 0.666667 0.662645 Al\n0.666667 0.333333 0.162645 Al\n0.333333 0.666667 0.034914 S\n0.666667 0.333333 0.534914 S\n0.092295 0.238502 0.788756 S\n0.907705 0.761498 0.288756 S\n0.761498 0.853793 0.788756 S\n0.146207 0.907705 0.788756 S\n0.853793 0.092295 0.288756 S\n0.238502 0.146207 0.288756 S\n0.420837 0.519764 0.516498 S\n0.579163 0.480236 0.016498 S\n0.480236 0.901073 0.516498 S\n0.098927 0.579163 0.516498 S\n0.901073 0.420837 0.016498 S\n0.519764 0.098927 0.016498 S\n",
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{
"id": "mp-775323",
"created_at": "2022-09-04T14:48:15.975010Z",
"structure_string": "Li4 Mn3 Cu1 Ni2 P6 O24\n1.0\n8.365370 0.000000 0.000000\n3.655120 7.523993 0.000000\n3.884698 2.252419 7.319293\nLi Mn Cu Ni P O\n4 3 1 2 6 24\ndirect\n0.853616 0.256026 0.635424 Li\n0.151553 0.759763 0.343258 Li\n0.770256 0.348407 0.143234 Li\n0.339031 0.147363 0.771708 Li\n0.853719 0.856697 0.855708 Mn\n0.645269 0.644564 0.643194 Mn\n0.349683 0.345043 0.346027 Mn\n0.155097 0.148972 0.160947 Cu\n0.999859 0.993819 0.007941 Ni\n0.498679 0.503420 0.495646 Ni\n0.252253 0.929451 0.564053 P\n0.942844 0.560912 0.245203 P\n0.556029 0.250074 0.941885 P\n0.455637 0.750568 0.044318 P\n0.039908 0.450235 0.746602 P\n0.753891 0.059257 0.452676 P\n0.689494 0.894023 0.505324 O\n0.497377 0.673730 0.894636 O\n0.089025 0.922258 0.755077 O\n0.889989 0.476384 0.670963 O\n0.192612 0.946959 0.412272 O\n0.412892 0.737985 0.582060 O\n0.922065 0.755886 0.103139 O\n0.751896 0.556657 0.408871 O\n0.609774 0.830240 0.000907 O\n0.577736 0.392314 0.745751 O\n0.257294 0.905238 0.060149 O\n0.981863 0.612137 0.817176 O\n0.975998 0.402091 0.176143 O\n0.758649 0.099829 0.916923 O\n0.436439 0.607192 0.239883 O\n0.392831 0.186334 0.977009 O\n0.239855 0.438298 0.599468 O\n0.055532 0.255910 0.893948 O\n0.600437 0.254091 0.422290 O\n0.817636 0.048716 0.598836 O\n0.098755 0.528474 0.312167 O\n0.912525 0.064414 0.257584 O\n0.533822 0.314621 0.093017 O\n0.311177 0.091643 0.535581 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Cu",
"Ni",
"P",
"O"
],
"chemical_system": "Cu-Li-Mn-Ni-O-P",
"density": 3.400276751951739,
"density_atomic": 0.0868275048848807,
"volume": 460.6835132834183,
"volume_molar": 6.935752407010186,
"formula_full": "Li4 Mn3 Cu1 Ni2 P6 O24",
"formula_reduced": "Li4Mn3CuNi2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -295.20384454000003,
"energy_per_atom": -7.3800961135000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.62984454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.714000Z",
"spacegroup": 1
},
{
"id": "mp-33537",
"created_at": "2022-09-04T14:48:15.993014Z",
"structure_string": "Fe4 Mo2 O8\n1.0\n5.388597 -0.070825 3.043685\n1.729424 5.104025 3.043685\n0.000000 0.000000 6.087371\nFe Mo O\n4 2 8\ndirect\n0.007531 0.007531 0.992469 Fe\n0.242469 0.242469 0.257531 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.125000 0.625000 0.625000 Mo\n0.625000 0.125000 0.625000 Mo\n0.376356 0.376356 0.379337 O\n0.376356 0.376356 0.867951 O\n0.379617 0.868633 0.375875 O\n0.868633 0.379617 0.375875 O\n0.381367 0.870383 0.874125 O\n0.870383 0.381367 0.874125 O\n0.873644 0.873644 0.382049 O\n0.873644 0.873644 0.870663 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O",
"density": 5.364199144760843,
"density_atomic": 0.08324917507613175,
"volume": 168.1698345622877,
"volume_molar": 7.233874395142925,
"formula_full": "Fe4 Mo2 O8",
"formula_reduced": "Fe2MoO4",
"formula_anonymous": "AB2C4",
"energy": -118.04118559,
"energy_per_atom": -8.431513256428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.11718559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.873000Z",
"spacegroup": 74
}
]
}