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{
"id": "mp-767398",
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"structure_string": "Gd6 As2 O14\n1.0\n3.722895 -5.256368 0.000000\n3.722895 5.256368 0.000000\n0.000000 0.000000 7.457900\nGd As O\n6 2 14\ndirect\n0.464913 0.001786 0.251998 Gd\n0.998214 0.535087 0.248002 Gd\n0.488863 0.488863 0.000000 Gd\n0.511137 0.511137 0.500000 Gd\n0.535087 0.998214 0.751998 Gd\n0.001786 0.464913 0.748002 Gd\n0.999699 0.999699 0.500000 As\n0.000301 0.000301 0.000000 As\n0.942271 0.057729 0.750000 O\n0.635442 0.364558 0.750000 O\n0.299242 0.056783 0.529754 O\n0.943217 0.700758 0.970246 O\n0.629330 0.370670 0.250000 O\n0.933040 0.694517 0.526592 O\n0.305483 0.066960 0.973408 O\n0.066960 0.305483 0.026592 O\n0.694517 0.933040 0.473408 O\n0.370670 0.629330 0.750000 O\n0.700758 0.943217 0.029754 O\n0.056783 0.299242 0.470246 O\n0.364558 0.635442 0.250000 O\n0.057729 0.942271 0.250000 O\n",
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{
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"volume": 76.33357770881446,
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"formula_full": "Er1 Tm1 Ru2",
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"updated_at": "2021-11-28T01:36:04.546000Z",
"spacegroup": 225
},
{
"id": "mp-1185777",
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"structure_string": "Mg4 Sc2\n1.0\n1.618603 5.962771 0.000000\n-1.618603 5.962771 0.000000\n0.000000 1.994534 7.332557\nMg Sc\n4 2\ndirect\n0.027990 0.027990 0.693565 Mg\n0.306053 0.306053 0.639217 Mg\n0.693947 0.693947 0.360783 Mg\n0.972010 0.972010 0.306435 Mg\n0.361192 0.361192 0.027451 Sc\n0.638808 0.638808 0.972549 Sc\n",
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"volume": 141.53828041393845,
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"formula_full": "Mg4 Sc2",
"formula_reduced": "Mg2Sc",
"formula_anonymous": "AB2",
"energy": -19.18754627,
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"spacegroup": 12
},
{
"id": "mp-570749",
"created_at": "2022-09-04T14:42:41.944301Z",
"structure_string": "Yb1 Hg2\n1.0\n2.486523 -4.306784 0.000000\n2.486523 4.306784 0.000000\n0.000000 0.000000 3.564319\nYb Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
"nsites": 3,
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"density": 12.490369300627814,
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"volume": 76.33999602999125,
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"formula_full": "Yb1 Hg2",
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"updated_at": "2021-11-28T01:36:00.198000Z",
"spacegroup": 191
},
{
"id": "mp-754267",
"created_at": "2022-09-04T14:42:26.896499Z",
"structure_string": "Li2 Mn1 Cu3 O8\n1.0\n5.065030 -2.936800 0.000000\n5.065030 2.936800 0.000000\n3.362218 0.000000 4.793205\nLi Mn Cu O\n2 1 3 8\ndirect\n0.127879 0.127879 0.127879 Li\n0.872121 0.872121 0.872121 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.267579 0.267579 0.267579 O\n0.269654 0.269654 0.715230 O\n0.715230 0.269654 0.269654 O\n0.269654 0.715230 0.269654 O\n0.730346 0.284770 0.730346 O\n0.284770 0.730346 0.730346 O\n0.730346 0.730346 0.284770 O\n0.732421 0.732421 0.732421 O\n",
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"elements": [
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"Cu",
"O"
],
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"density": 4.511864070857869,
"density_atomic": 0.09817833051757104,
"volume": 142.59765801878666,
"volume_molar": 6.133879775967685,
"formula_full": "Li2 Mn1 Cu3 O8",
"formula_reduced": "Li2MnCu3O8",
"formula_anonymous": "AB2C3D8",
"energy": -83.79435323,
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"updated_at": "2021-11-28T01:35:47.162000Z",
"spacegroup": 166
},
{
"id": "mp-1097153",
"created_at": "2022-09-04T14:42:50.089458Z",
"structure_string": "Li1 Al2 Co1\n1.0\n-5.152420 5.201326 7.119207\n5.152420 -5.201326 7.119207\n5.152420 5.201326 -7.119207\nLi Al Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.726195 0.000000 0.726195 Al\n0.273805 0.000000 0.273805 Al\n0.500000 0.000000 0.500000 Co\n",
"nsites": 4,
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"elements": [
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"Al",
"Co"
],
"chemical_system": "Al-Co-Li",
"density": 0.26074985057141115,
"density_atomic": 0.00524134862219488,
"volume": 763.1623630341442,
"volume_molar": 114.89677932314594,
"formula_full": "Li1 Al2 Co1",
"formula_reduced": "LiAl2Co",
"formula_anonymous": "ABC2",
"energy": -8.85461918,
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"spacegroup": 71
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{
"id": "mp-1210580",
"created_at": "2022-09-04T14:42:41.951743Z",
"structure_string": "Na2 Lu2 Re8 O40\n1.0\n12.325305 0.000000 0.000000\n0.000000 12.325305 0.000000\n0.000000 0.000000 5.928014\nNa Lu Re O\n2 2 8 40\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.250000 Lu\n0.500000 0.000000 0.750000 Lu\n0.415862 0.723815 0.029533 Re\n0.584138 0.276185 0.029533 Re\n0.276185 0.415862 0.970467 Re\n0.915862 0.776185 0.529533 Re\n0.723815 0.584138 0.970467 Re\n0.084138 0.223815 0.529533 Re\n0.776185 0.084138 0.470467 Re\n0.223815 0.915862 0.470467 Re\n0.187800 0.958520 0.201148 O\n0.812200 0.041480 0.201148 O\n0.041480 0.187800 0.798852 O\n0.687800 0.541480 0.701148 O\n0.958520 0.812200 0.798852 O\n0.312200 0.458520 0.701148 O\n0.541480 0.312200 0.298852 O\n0.458520 0.687800 0.298852 O\n0.359431 0.477452 0.169396 O\n0.640569 0.522548 0.169396 O\n0.522548 0.359431 0.830604 O\n0.859431 0.022548 0.669396 O\n0.477452 0.640569 0.830604 O\n0.140569 0.977452 0.669396 O\n0.022548 0.140569 0.330604 O\n0.977452 0.859431 0.330604 O\n0.135023 0.448870 0.025757 O\n0.864977 0.551130 0.025757 O\n0.551130 0.135023 0.974243 O\n0.635023 0.051130 0.525757 O\n0.448870 0.864977 0.974243 O\n0.364977 0.948870 0.525757 O\n0.051130 0.364977 0.474243 O\n0.948870 0.635023 0.474243 O\n0.208414 0.776543 0.490389 O\n0.791586 0.223457 0.490389 O\n0.223457 0.208414 0.509611 O\n0.708414 0.723457 0.990389 O\n0.776543 0.791586 0.509611 O\n0.291586 0.276543 0.990389 O\n0.723457 0.291586 0.009611 O\n0.276543 0.708414 0.009611 O\n0.073050 0.630823 0.004822 O\n0.926950 0.369177 0.004822 O\n0.369177 0.073050 0.995178 O\n0.573050 0.869177 0.504822 O\n0.630823 0.926950 0.995178 O\n0.426950 0.130823 0.504822 O\n0.869177 0.426950 0.495178 O\n0.130823 0.573050 0.495178 O\n",
"nsites": 52,
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"elements": [
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"Re",
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],
"chemical_system": "Lu-Na-O-Re",
"density": 4.65693022006119,
"density_atomic": 0.057742924115325577,
"volume": 900.5432405214591,
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"formula_full": "Na2 Lu2 Re8 O40",
"formula_reduced": "NaLu(ReO5)4",
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"energy": -393.8906583,
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"spacegroup": 118
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{
"id": "mp-626291",
"created_at": "2022-09-04T14:42:41.954469Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.201527 0.000000 0.000000\n-0.151737 6.313753 0.000000\n-0.053974 -0.232556 11.210403\nCa H O\n2 32 20\ndirect\n0.998830 0.010528 0.740636 Ca\n0.000044 0.987399 0.266473 Ca\n0.370933 0.280841 0.644314 H\n0.434797 0.039126 0.627548 H\n0.603217 0.728760 0.648950 H\n0.689548 0.865829 0.539477 H\n0.019300 0.558989 0.627810 H\n0.266822 0.623329 0.645639 H\n0.715248 0.388842 0.651757 H\n0.854942 0.312629 0.538487 H\n0.375655 0.740866 0.142173 H\n0.331245 0.994893 0.117684 H\n0.636322 0.022359 0.132844 H\n0.619672 0.281844 0.148529 H\n0.076400 0.315194 0.084925 H\n0.290010 0.371459 0.162225 H\n0.705858 0.630051 0.151491 H\n0.853481 0.721620 0.045412 H\n0.619301 0.721337 0.356293 H\n0.555271 0.964262 0.374708 H\n0.390935 0.269474 0.352403 H\n0.312062 0.132326 0.463728 H\n0.974363 0.434390 0.370322 H\n0.728884 0.373161 0.354807 H\n0.277723 0.611219 0.354928 H\n0.136512 0.690802 0.466435 H\n0.567893 0.071309 0.852262 H\n0.720088 0.141668 0.957749 H\n0.286522 0.883390 0.939464 H\n0.385796 0.734823 0.834983 H\n0.721400 0.617070 0.852577 H\n0.988987 0.633165 0.857627 H\n0.281110 0.391107 0.851927 H\n0.020274 0.377612 0.880682 H\n0.487176 0.510170 0.682149 O\n0.495929 0.498953 0.186591 O\n0.504361 0.497017 0.319771 O\n0.483950 0.533726 0.814989 O\n0.311757 0.135879 0.616055 O\n0.668656 0.873986 0.627418 O\n0.120846 0.684574 0.623166 O\n0.860444 0.330013 0.627333 O\n0.273269 0.849412 0.112841 O\n0.712693 0.157653 0.122531 O\n0.163038 0.264292 0.150062 O\n0.830002 0.731167 0.132567 O\n0.681277 0.868313 0.379281 O\n0.331941 0.123598 0.374818 O\n0.871113 0.312500 0.381236 O\n0.133652 0.674434 0.377402 O\n0.712701 0.133506 0.869784 O\n0.309792 0.882377 0.852786 O\n0.857428 0.702613 0.881851 O\n0.148496 0.294157 0.870236 O\n",
"nsites": 54,
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],
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"volume": 438.9423171749249,
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"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.20796644,
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"spacegroup": 1
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{
"id": "mp-777591",
"created_at": "2022-09-04T14:42:42.504503Z",
"structure_string": "Li4 Ti5 Fe3 O16\n1.0\n2.969712 5.196100 0.000000\n-2.969712 5.196100 0.000000\n0.000000 0.014060 9.628862\nLi Ti Fe O\n4 5 3 16\ndirect\n0.661592 0.661592 0.102517 Li\n0.999149 0.999149 0.007017 Li\n0.002821 0.002821 0.506763 Li\n0.332359 0.332359 0.601340 Li\n0.176196 0.176196 0.270661 Ti\n0.348728 0.840007 0.779362 Ti\n0.666610 0.666610 0.500167 Ti\n0.840007 0.348728 0.779362 Ti\n0.346787 0.346787 0.002451 Ti\n0.829158 0.829158 0.789083 Fe\n0.171947 0.659850 0.289863 Fe\n0.659850 0.171947 0.289863 Fe\n0.340011 0.826909 0.405244 O\n0.518535 0.518535 0.664266 O\n0.653535 0.653535 0.896711 O\n0.008045 0.008045 0.695189 O\n0.002843 0.002843 0.195945 O\n0.826909 0.340011 0.405244 O\n0.504363 0.957929 0.653618 O\n0.957929 0.504363 0.653618 O\n0.169187 0.169187 0.900848 O\n0.831388 0.831388 0.409235 O\n0.032720 0.475725 0.160895 O\n0.475725 0.032720 0.160895 O\n0.324891 0.324891 0.395938 O\n0.180245 0.662007 0.909428 O\n0.475562 0.475562 0.157243 O\n0.662007 0.180245 0.909428 O\n",
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"volume": 297.1644085017212,
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"formula_full": "Li4 Ti5 Fe3 O16",
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"spacegroup": 8
},
{
"id": "mp-1234663",
"created_at": "2022-09-04T14:42:42.546070Z",
"structure_string": "K2 Gd2 Mg1 Mo4 O16\n1.0\n-4.133602 -5.086451 3.684136\n4.735584 -5.516683 -3.610358\n3.942204 5.033027 4.204837\nK Gd Mg Mo O\n2 2 1 4 16\ndirect\n0.418602 0.157341 0.225453 K\n0.563381 0.795440 0.746865 K\n0.018723 0.833820 0.282046 Gd\n0.963657 0.152713 0.705200 Gd\n0.138083 0.540909 0.052366 Mg\n0.944357 0.318997 0.269218 Mo\n0.049253 0.685233 0.722912 Mo\n0.562292 0.670210 0.240510 Mo\n0.468970 0.323846 0.769798 Mo\n0.667716 0.249806 0.079423 O\n0.324631 0.751358 0.915210 O\n0.684934 0.607275 0.454649 O\n0.348568 0.399318 0.568334 O\n0.758858 0.915524 0.357927 O\n0.249643 0.102364 0.637937 O\n0.036908 0.335300 0.083465 O\n0.958410 0.676424 0.928322 O\n0.046678 0.614648 0.429286 O\n0.954674 0.386170 0.553672 O\n0.668645 0.576029 0.030339 O\n0.325694 0.421907 0.970045 O\n0.982085 0.092339 0.227564 O\n0.023023 0.934607 0.790590 O\n0.357532 0.769226 0.314763 O\n0.645397 0.224911 0.694104 O\n",
"nsites": 25,
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],
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"formula_full": "K2 Gd2 Mg1 Mo4 O16",
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},
{
"id": "mp-1185884",
"created_at": "2022-09-04T14:42:41.966099Z",
"structure_string": "Mg1 Hg1 Pd2\n1.0\n0.000000 3.255020 3.255020\n3.255020 0.000000 3.255020\n3.255020 3.255020 0.000000\nMg Hg Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Hg\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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"Hg",
"Pd"
],
"chemical_system": "Hg-Mg-Pd",
"density": 10.538271679057411,
"density_atomic": 0.057992123490547214,
"volume": 68.97488416081202,
"volume_molar": 10.384411533027613,
"formula_full": "Mg1 Hg1 Pd2",
"formula_reduced": "MgHgPd2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:55.407000Z",
"spacegroup": 225
},
{
"id": "mp-1043294",
"created_at": "2022-09-04T14:42:47.301753Z",
"structure_string": "Ca2 Ge4 W2 O12\n1.0\n4.339853 7.130919 0.000000\n-4.339853 7.130919 0.000000\n0.000000 0.888330 5.300990\nCa Ge W O\n2 4 2 12\ndirect\n0.652785 0.347215 0.250000 Ca\n0.347215 0.652785 0.750000 Ca\n0.578617 0.788288 0.214578 Ge\n0.211712 0.421383 0.285422 Ge\n0.421383 0.211712 0.785422 Ge\n0.788288 0.578617 0.714578 Ge\n0.091466 0.908534 0.250000 W\n0.908534 0.091466 0.750000 W\n0.637417 0.585268 0.473661 O\n0.414732 0.362583 0.026339 O\n0.362583 0.414732 0.526339 O\n0.585268 0.637417 0.973661 O\n0.853426 0.321698 0.833774 O\n0.678302 0.146574 0.666226 O\n0.146574 0.678302 0.166226 O\n0.321698 0.853426 0.333774 O\n0.847808 0.019438 0.101981 O\n0.980562 0.152192 0.398019 O\n0.152192 0.980562 0.898019 O\n0.019438 0.847808 0.601981 O\n",
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"elements": [
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"W",
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],
"chemical_system": "Ca-Ge-O-W",
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"volume": 328.1009616156396,
"volume_molar": 9.879350871703695,
"formula_full": "Ca2 Ge4 W2 O12",
"formula_reduced": "CaGe2WO6",
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"updated_at": "2021-11-28T01:35:55.301000Z",
"spacegroup": 15
}
]
}