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{
"id": "mp-16932",
"created_at": "2022-09-04T14:40:12.384759Z",
"structure_string": "Th2 Co17\n1.0\n4.724459 -4.185425 0.000000\n4.724459 4.185425 0.000000\n1.016567 0.000000 6.229357\nTh Co\n2 17\ndirect\n0.656490 0.656490 0.656490 Th\n0.343510 0.343510 0.343510 Th\n0.345234 0.345234 0.852629 Co\n0.852629 0.345234 0.345234 Co\n0.096951 0.096951 0.096951 Co\n0.903049 0.903049 0.903049 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.715380 0.284620 0.000000 Co\n0.284620 0.000000 0.715380 Co\n0.000000 0.715380 0.284620 Co\n0.284620 0.715380 0.000000 Co\n0.715380 0.000000 0.284620 Co\n0.000000 0.284620 0.715380 Co\n0.147371 0.654766 0.654766 Co\n0.654766 0.654766 0.147371 Co\n0.654766 0.147371 0.654766 Co\n0.345234 0.852629 0.345234 Co\n",
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"elements": [
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"density": 9.88099220646734,
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"volume": 246.35697617824482,
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"formula_full": "Th2 Co17",
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"spacegroup": 166
},
{
"id": "mp-1111993",
"created_at": "2022-09-04T14:40:12.388774Z",
"structure_string": "K2 Sc1 Au1 Br6\n1.0\n0.000000 5.500624 5.500624\n5.500624 0.000000 5.500624\n5.500624 5.500624 0.000000\nK Sc Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Au\n0.757913 0.242087 0.242087 Br\n0.242087 0.242087 0.757913 Br\n0.242087 0.757913 0.757913 Br\n0.242087 0.757913 0.242087 Br\n0.757913 0.242087 0.757913 Br\n0.757913 0.757913 0.242087 Br\n",
"nsites": 10,
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"elements": [
"K",
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"Au",
"Br"
],
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"density": 3.988642321568221,
"density_atomic": 0.03004236554712662,
"volume": 332.863268849894,
"volume_molar": 20.04549458847785,
"formula_full": "K2 Sc1 Au1 Br6",
"formula_reduced": "K2ScAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.11376688,
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"updated_at": "2021-11-28T01:34:47.367000Z",
"spacegroup": 225
},
{
"id": "mp-1246553",
"created_at": "2022-09-04T14:40:12.397069Z",
"structure_string": "Li4 Ge4 N4\n1.0\n5.533632 0.000000 0.000000\n0.000000 4.132263 0.000000\n0.000000 0.000000 6.923763\nLi Ge N\n4 4 4\ndirect\n0.577313 0.250000 0.912287 Li\n0.077313 0.250000 0.587713 Li\n0.422687 0.750000 0.087713 Li\n0.922687 0.750000 0.412287 Li\n0.542465 0.250000 0.392140 Ge\n0.042465 0.250000 0.107860 Ge\n0.457535 0.750000 0.607860 Ge\n0.957535 0.750000 0.892140 Ge\n0.876904 0.250000 0.344716 N\n0.376904 0.250000 0.155284 N\n0.123096 0.750000 0.655284 N\n0.623096 0.750000 0.844716 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Ge",
"N"
],
"chemical_system": "Ge-Li-N",
"density": 3.926335807218691,
"density_atomic": 0.07579504649736142,
"volume": 158.32169191185528,
"volume_molar": 7.9452959504545495,
"formula_full": "Li4 Ge4 N4",
"formula_reduced": "LiGeN",
"formula_anonymous": "ABC",
"energy": -64.417222,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.011000Z",
"spacegroup": 62
},
{
"id": "mp-863443",
"created_at": "2022-09-04T14:40:12.404217Z",
"structure_string": "Li8 Fe12 Sn4 O32\n1.0\n8.521504 0.000000 0.000000\n0.000000 8.531404 0.000000\n0.000000 0.039372 8.537668\nLi Fe Sn O\n8 12 4 32\ndirect\n0.124843 0.379091 0.125515 Li\n0.252815 0.251211 0.501254 Li\n0.750107 0.251109 0.999390 Li\n0.876647 0.124262 0.629019 Li\n0.376647 0.875738 0.370981 Li\n0.250107 0.748891 0.000610 Li\n0.752815 0.748789 0.498746 Li\n0.624843 0.620909 0.874485 Li\n0.380215 0.386012 0.872988 Fe\n0.621311 0.380801 0.632546 Fe\n0.884681 0.375228 0.369378 Fe\n0.113573 0.123385 0.867942 Fe\n0.376212 0.119041 0.137313 Fe\n0.618286 0.112916 0.374102 Fe\n0.118286 0.887084 0.625898 Fe\n0.876212 0.880959 0.862687 Fe\n0.613573 0.876615 0.132058 Fe\n0.384681 0.624772 0.630622 Fe\n0.121311 0.619199 0.367454 Fe\n0.880215 0.613988 0.127012 Fe\n0.497887 0.497809 0.253414 Sn\n0.497763 0.005250 0.753503 Sn\n0.997763 0.994750 0.246497 Sn\n0.997887 0.502191 0.746586 Sn\n0.873442 0.391688 0.139315 O\n0.114588 0.401976 0.377141 O\n0.396308 0.383606 0.634386 O\n0.611764 0.373196 0.850188 O\n0.853183 0.374522 0.614493 O\n0.636929 0.366278 0.394180 O\n0.374362 0.363290 0.109880 O\n0.136447 0.363707 0.874344 O\n0.867178 0.138733 0.375028 O\n0.625998 0.145492 0.614288 O\n0.361078 0.141298 0.888672 O\n0.137883 0.126334 0.113960 O\n0.386667 0.126327 0.360841 O\n0.613941 0.115778 0.136700 O\n0.889495 0.110474 0.878580 O\n0.126211 0.113290 0.638471 O\n0.626211 0.886710 0.361529 O\n0.389495 0.889526 0.121420 O\n0.113941 0.884222 0.863300 O\n0.886667 0.873673 0.639159 O\n0.637883 0.873666 0.886040 O\n0.861078 0.858702 0.111328 O\n0.125998 0.854508 0.385712 O\n0.367178 0.861267 0.624972 O\n0.636447 0.636293 0.125656 O\n0.874362 0.636710 0.890120 O\n0.136929 0.633722 0.605820 O\n0.353183 0.625478 0.385507 O\n0.111764 0.626804 0.149812 O\n0.896308 0.616394 0.365614 O\n0.614588 0.598024 0.622859 O\n0.373442 0.608312 0.860685 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.581427456784611,
"density_atomic": 0.09022190732091995,
"volume": 620.6918215639979,
"volume_molar": 6.674809853641426,
"formula_full": "Li8 Fe12 Sn4 O32",
"formula_reduced": "Li2Fe3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -389.31542071,
"energy_per_atom": -6.952061084107143,
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"updated_at": "2021-11-28T01:34:48.048000Z",
"spacegroup": 4
},
{
"id": "mp-11556",
"created_at": "2022-09-04T14:40:13.085178Z",
"structure_string": "Pu2 Ru4\n1.0\n0.000000 3.689523 3.689523\n3.689523 0.000000 3.689523\n3.689523 3.689523 0.000000\nPu Ru\n2 4\ndirect\n0.750000 0.750000 0.750000 Pu\n0.500000 0.500000 0.500000 Pu\n0.125000 0.125000 0.625000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pu",
"Ru"
],
"chemical_system": "Pu-Ru",
"density": 14.75059688084163,
"density_atomic": 0.05973248581688017,
"volume": 100.44785375907499,
"volume_molar": 10.08185190628408,
"formula_full": "Pu2 Ru4",
"formula_reduced": "PuRu2",
"formula_anonymous": "AB2",
"energy": -63.55468468,
"energy_per_atom": -10.592447446666666,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:49.898000Z",
"spacegroup": 227
},
{
"id": "mp-15431",
"created_at": "2022-09-04T14:40:13.102640Z",
"structure_string": "Na16 Ga16 As24\n1.0\n6.803400 0.000000 0.000000\n0.000000 13.333057 0.000000\n0.000000 0.077537 14.590186\nNa Ga As\n16 16 24\ndirect\n0.047482 0.859440 0.010936 Na\n0.547482 0.140560 0.489064 Na\n0.952518 0.140560 0.989064 Na\n0.452518 0.859440 0.510936 Na\n0.419358 0.347103 0.978068 Na\n0.919358 0.652897 0.521932 Na\n0.580642 0.652897 0.021932 Na\n0.080642 0.347103 0.478068 Na\n0.455473 0.085053 0.890122 Na\n0.955473 0.914947 0.609878 Na\n0.544527 0.914947 0.109878 Na\n0.044527 0.085053 0.390122 Na\n0.091173 0.565785 0.088690 Na\n0.591173 0.434215 0.411310 Na\n0.908827 0.434215 0.911310 Na\n0.408827 0.565785 0.588690 Na\n0.717759 0.317719 0.160203 Ga\n0.217759 0.682281 0.339797 Ga\n0.282241 0.682281 0.839797 Ga\n0.782241 0.317719 0.660203 Ga\n0.211654 0.909557 0.271594 Ga\n0.711654 0.090443 0.228406 Ga\n0.788346 0.090443 0.728406 Ga\n0.288346 0.909557 0.771594 Ga\n0.239512 0.186778 0.169193 Ga\n0.739512 0.813222 0.330807 Ga\n0.760488 0.813222 0.830807 Ga\n0.260488 0.186778 0.669193 Ga\n0.238223 0.413361 0.240902 Ga\n0.738223 0.586639 0.259098 Ga\n0.761777 0.586639 0.759098 Ga\n0.261777 0.413361 0.740902 Ga\n0.035146 0.030489 0.168539 As\n0.535146 0.969511 0.331461 As\n0.964854 0.969511 0.831461 As\n0.464854 0.030489 0.668539 As\n0.551378 0.160085 0.084689 As\n0.051378 0.839915 0.415311 As\n0.448622 0.839915 0.915311 As\n0.948622 0.160085 0.584689 As\n0.056608 0.340283 0.102362 As\n0.556608 0.659717 0.397638 As\n0.943392 0.659717 0.897638 As\n0.443392 0.340283 0.602362 As\n0.163340 0.252133 0.826700 As\n0.663340 0.747867 0.673300 As\n0.836660 0.747867 0.173300 As\n0.336660 0.252133 0.326700 As\n0.530267 0.480228 0.154953 As\n0.030267 0.519772 0.345047 As\n0.469733 0.519772 0.845047 As\n0.969733 0.480228 0.654953 As\n0.794380 0.250322 0.820832 As\n0.294380 0.749678 0.679168 As\n0.205620 0.749678 0.179168 As\n0.705620 0.250322 0.320832 As\n",
"nsites": 56,
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],
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"density": 4.11725666777572,
"density_atomic": 0.04231276998333046,
"volume": 1323.4775227918608,
"volume_molar": 14.23244274097981,
"formula_full": "Na16 Ga16 As24",
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"formula_anonymous": "A2B2C3",
"energy": -204.31195955,
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"spacegroup": 14
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{
"id": "mp-1044814",
"created_at": "2022-09-04T14:40:12.419748Z",
"structure_string": "Mg6 Bi12 O24\n1.0\n3.445326 -5.967480 0.000000\n3.445326 5.967480 0.000000\n0.000000 0.000000 16.362618\nMg Bi O\n6 12 24\ndirect\n0.000000 0.000000 0.958234 Mg\n0.666667 0.333333 0.622393 Mg\n0.333333 0.666667 0.668015 Mg\n0.333333 0.666667 0.292470 Mg\n0.666667 0.333333 0.997851 Mg\n0.666667 0.333333 0.374537 Mg\n0.994883 0.497442 0.834481 Bi\n0.502558 0.497442 0.834481 Bi\n0.658970 0.829485 0.503685 Bi\n0.502558 0.005117 0.834481 Bi\n0.170515 0.829485 0.503685 Bi\n0.000000 0.000000 0.335105 Bi\n0.000000 0.000000 0.717713 Bi\n0.336149 0.168075 0.166022 Bi\n0.170515 0.341030 0.503685 Bi\n0.831925 0.168075 0.166022 Bi\n0.831925 0.663851 0.166022 Bi\n0.333333 0.666667 0.049644 Bi\n0.343049 0.171524 0.918960 O\n0.666667 0.333333 0.748300 O\n0.828476 0.171524 0.918960 O\n0.828476 0.656951 0.918960 O\n0.018514 0.509257 0.587660 O\n0.188498 0.376996 0.744852 O\n0.333333 0.666667 0.420359 O\n0.188498 0.811502 0.744852 O\n0.333333 0.666667 0.917025 O\n0.490743 0.509257 0.587660 O\n0.490743 0.981486 0.587660 O\n0.623004 0.811502 0.744852 O\n0.654877 0.827439 0.247340 O\n0.832733 0.665467 0.415007 O\n0.832733 0.167267 0.415007 O\n0.000000 0.000000 0.081986 O\n0.000000 0.000000 0.585910 O\n0.172561 0.827439 0.247340 O\n0.172561 0.345123 0.247340 O\n0.334533 0.167267 0.415007 O\n0.523034 0.046069 0.075889 O\n0.523034 0.476966 0.075889 O\n0.666667 0.333333 0.248962 O\n0.953931 0.476966 0.075889 O\n",
"nsites": 42,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.4967460319896695,
"density_atomic": 0.062423082339253505,
"volume": 672.8280377399618,
"volume_molar": 9.647297977487245,
"formula_full": "Mg6 Bi12 O24",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -253.71370531,
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"updated_at": "2021-11-28T01:34:50.577000Z",
"spacegroup": 156
},
{
"id": "mp-752946",
"created_at": "2022-09-04T14:40:12.452608Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n-5.209657 5.207234 0.036207\n-5.418457 -5.420059 0.000161\n5.277479 0.142899 6.289366\nLi Co Si O\n8 4 4 16\ndirect\n0.749987 0.573377 0.499973 Li\n0.249995 0.073397 0.500004 Li\n0.750013 0.926441 0.500023 Li\n0.250008 0.426420 0.499994 Li\n0.050254 0.368555 0.737432 Li\n0.550263 0.868566 0.737440 Li\n0.449740 0.131111 0.262555 Li\n0.949742 0.631106 0.262556 Li\n0.499995 0.688030 0.999999 Co\n0.000010 0.811854 0.000002 Co\n0.999999 0.188059 0.999999 Co\n0.500011 0.311806 0.999998 Co\n0.806368 0.128472 0.257152 Si\n0.306369 0.628579 0.257152 Si\n0.693635 0.371397 0.742842 Si\n0.193624 0.871298 0.742845 Si\n0.821486 0.016227 0.032652 O\n0.321515 0.516294 0.032666 O\n0.678498 0.483634 0.967329 O\n0.178491 0.983589 0.967340 O\n0.036852 0.232045 0.464370 O\n0.536850 0.732071 0.464374 O\n0.463151 0.267682 0.535633 O\n0.963144 0.767654 0.535626 O\n0.664008 0.295287 0.250344 O\n0.163908 0.795331 0.250388 O\n0.836109 0.544913 0.749643 O\n0.335985 0.044927 0.749685 O\n0.663732 0.955044 0.250332 O\n0.163832 0.455041 0.250290 O\n0.836161 0.204691 0.749681 O\n0.336255 0.704666 0.749658 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-O-Si",
"density": 3.0761256862268462,
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"volume": 356.058352347881,
"volume_molar": 6.700729739414425,
"formula_full": "Li8 Co4 Si4 O16",
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"formula_anonymous": "ABC2D4",
"energy": -224.1796113,
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"spacegroup": 12
},
{
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}