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{
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{
"id": "mp-1041749",
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"structure_string": "Zn4 Mo8 O16\n1.0\n3.158533 0.000000 0.000000\n0.000000 10.301815 0.000000\n0.000000 0.000000 10.443763\nZn Mo O\n4 8 16\ndirect\n0.046673 0.353528 0.750000 Zn\n0.046673 0.146472 0.250000 Zn\n0.953327 0.853528 0.750000 Zn\n0.953327 0.646472 0.250000 Zn\n0.699692 0.117734 0.926986 Mo\n0.699692 0.382266 0.426986 Mo\n0.300308 0.882266 0.426986 Mo\n0.699692 0.382266 0.073014 Mo\n0.300308 0.882266 0.073014 Mo\n0.699692 0.117734 0.573014 Mo\n0.300308 0.617734 0.573014 Mo\n0.300308 0.617734 0.926986 Mo\n0.199038 0.981133 0.612073 O\n0.800962 0.018867 0.387927 O\n0.194106 0.250000 0.500000 O\n0.800962 0.481133 0.612073 O\n0.800962 0.481133 0.887927 O\n0.575844 0.274719 0.250000 O\n0.199038 0.518867 0.387927 O\n0.424156 0.774719 0.250000 O\n0.194106 0.250000 0.000000 O\n0.805894 0.750000 0.500000 O\n0.199038 0.981133 0.887927 O\n0.424156 0.725281 0.750000 O\n0.575844 0.225281 0.750000 O\n0.805894 0.750000 0.000000 O\n0.199038 0.518867 0.112073 O\n0.800962 0.018867 0.112073 O\n",
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{
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"structure_string": "La16 Te12 N8\n1.0\n7.525031 0.000000 0.000000\n0.000000 11.705924 0.000000\n0.000000 0.000000 11.871232\nLa Te N\n16 12 8\ndirect\n0.647200 0.109184 0.949850 La\n0.852800 0.609184 0.050150 La\n0.224122 0.029656 0.750000 La\n0.275878 0.529656 0.250000 La\n0.775878 0.970344 0.250000 La\n0.352800 0.890816 0.449850 La\n0.352800 0.890816 0.050150 La\n0.910791 0.341326 0.250000 La\n0.724122 0.470344 0.750000 La\n0.147200 0.390816 0.949850 La\n0.089209 0.658674 0.750000 La\n0.589209 0.841326 0.750000 La\n0.852800 0.609184 0.449850 La\n0.647200 0.109184 0.550150 La\n0.410791 0.158674 0.250000 La\n0.147200 0.390816 0.550150 La\n0.933022 0.864457 0.577219 Te\n0.066978 0.135543 0.077219 Te\n0.433022 0.635543 0.577219 Te\n0.418370 0.270446 0.750000 Te\n0.566978 0.364457 0.422781 Te\n0.933022 0.864457 0.922781 Te\n0.081630 0.770446 0.250000 Te\n0.566978 0.364457 0.077219 Te\n0.066978 0.135543 0.422781 Te\n0.581630 0.729554 0.250000 Te\n0.433022 0.635543 0.922781 Te\n0.918370 0.229554 0.750000 Te\n0.054523 0.466089 0.378229 N\n0.554523 0.033911 0.121771 N\n0.445477 0.966089 0.621771 N\n0.945477 0.533911 0.621771 N\n0.445477 0.966089 0.878229 N\n0.945477 0.533911 0.878229 N\n0.554523 0.033911 0.378229 N\n0.054523 0.466089 0.121771 N\n",
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"formula_full": "La16 Te12 N8",
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"spacegroup": 62
},
{
"id": "mp-1245935",
"created_at": "2022-09-04T14:43:13.310241Z",
"structure_string": "Ca28 Ru4 N24\n1.0\n11.022655 0.000000 0.000000\n0.000000 6.253069 0.000000\n0.000000 0.000000 13.296596\nCa Ru N\n28 4 24\ndirect\n0.036584 0.728174 0.979207 Ca\n0.463416 0.771826 0.479207 Ca\n0.536584 0.771826 0.020793 Ca\n0.963416 0.728174 0.520793 Ca\n0.963416 0.271826 0.020793 Ca\n0.536584 0.228174 0.520793 Ca\n0.463416 0.228174 0.979207 Ca\n0.036584 0.271826 0.479207 Ca\n0.224485 0.865349 0.628269 Ca\n0.275515 0.634651 0.128269 Ca\n0.724485 0.634651 0.371731 Ca\n0.775515 0.865349 0.871731 Ca\n0.775515 0.134651 0.371731 Ca\n0.724485 0.365349 0.871731 Ca\n0.275515 0.365349 0.628269 Ca\n0.224485 0.134651 0.128269 Ca\n0.292620 0.601990 0.887287 Ca\n0.207380 0.898010 0.387287 Ca\n0.792620 0.898010 0.112713 Ca\n0.707380 0.601990 0.612713 Ca\n0.707380 0.398010 0.112713 Ca\n0.792620 0.101990 0.612713 Ca\n0.207380 0.101990 0.887287 Ca\n0.292620 0.398010 0.387287 Ca\n0.000000 0.435820 0.750000 Ca\n0.500000 0.064180 0.250000 Ca\n0.000000 0.564180 0.250000 Ca\n0.500000 0.935820 0.750000 Ca\n0.000000 0.925558 0.750000 Ru\n0.500000 0.574442 0.250000 Ru\n0.000000 0.074442 0.250000 Ru\n0.500000 0.425558 0.750000 Ru\n0.133010 0.742867 0.795790 N\n0.366990 0.757133 0.295790 N\n0.633010 0.757133 0.204210 N\n0.866990 0.742867 0.704210 N\n0.866990 0.257133 0.204210 N\n0.633010 0.242867 0.704210 N\n0.366990 0.242867 0.795790 N\n0.133010 0.257133 0.295790 N\n0.167157 0.594589 0.510030 N\n0.332843 0.905411 0.010030 N\n0.667157 0.905411 0.489970 N\n0.832843 0.594589 0.989970 N\n0.832843 0.405411 0.489970 N\n0.667157 0.094589 0.989970 N\n0.332843 0.094589 0.510030 N\n0.167157 0.405411 0.010030 N\n0.462225 0.602948 0.636021 N\n0.037775 0.897052 0.136021 N\n0.962225 0.897052 0.363979 N\n0.537775 0.602948 0.863979 N\n0.537775 0.397052 0.363979 N\n0.962225 0.102948 0.863979 N\n0.037775 0.102948 0.636021 N\n0.462225 0.397052 0.136021 N\n",
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"density_atomic": 0.06110378571414206,
"volume": 916.4734941625585,
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"formula_full": "Ca28 Ru4 N24",
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"energy": -337.38658005,
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"updated_at": "2021-11-28T01:36:04.222000Z",
"spacegroup": 60
},
{
"id": "mp-625074",
"created_at": "2022-09-04T14:43:13.326102Z",
"structure_string": "Ni1 H2 O2\n1.0\n1.582425 2.738152 0.000000\n-1.582425 2.738152 0.000000\n0.000000 0.537188 4.701561\nNi H O\n1 2 2\ndirect\n0.048460 0.951540 0.000000 Ni\n0.780208 0.609140 0.579327 H\n0.390860 0.219792 0.420673 H\n0.738393 0.640969 0.783423 O\n0.359031 0.261607 0.216577 O\n",
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{
"id": "mp-1211565",
"created_at": "2022-09-04T14:43:13.327028Z",
"structure_string": "K2 Er2 Mo4 O16\n1.0\n5.178822 5.383151 0.000000\n-5.178822 5.383151 0.000000\n0.000000 5.086026 5.815956\nK Er Mo O\n2 2 4 16\ndirect\n0.199467 0.800533 0.750000 K\n0.800533 0.199467 0.250000 K\n0.771184 0.228816 0.750000 Er\n0.228816 0.771184 0.250000 Er\n0.695787 0.698586 0.761067 Mo\n0.304213 0.301414 0.238933 Mo\n0.301414 0.304213 0.738933 Mo\n0.698586 0.695787 0.261067 Mo\n0.612584 0.771697 0.559101 O\n0.387416 0.228303 0.440899 O\n0.228303 0.387416 0.940899 O\n0.771697 0.612584 0.059101 O\n0.381339 0.065401 0.879368 O\n0.618661 0.934599 0.120632 O\n0.934599 0.618661 0.620632 O\n0.065401 0.381339 0.379368 O\n0.586939 0.367172 0.968117 O\n0.413061 0.632828 0.031883 O\n0.632828 0.413061 0.531883 O\n0.367172 0.586939 0.468117 O\n0.793220 0.955680 0.691656 O\n0.206780 0.044320 0.308344 O\n0.044320 0.206780 0.808344 O\n0.955680 0.793220 0.191656 O\n",
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{
"id": "mp-645301",
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"structure_string": "K8 Co4 P8 W4 O40\n1.0\n9.349170 0.000000 0.000000\n0.000000 9.349170 0.000000\n0.000000 0.000000 10.855358\nK Co P W O\n8 4 8 4 40\ndirect\n0.702462 0.002906 0.928685 K\n0.297538 0.997094 0.428685 K\n0.797538 0.502906 0.321315 K\n0.202462 0.497094 0.821315 K\n0.997094 0.297538 0.571315 K\n0.497094 0.202462 0.178685 K\n0.002906 0.702462 0.071315 K\n0.502906 0.797538 0.678685 K\n0.862701 0.137299 0.250000 Co\n0.637299 0.637299 0.000000 Co\n0.362701 0.362701 0.500000 Co\n0.137299 0.862701 0.750000 Co\n0.676581 0.830027 0.252061 P\n0.669973 0.176581 0.502061 P\n0.823419 0.330027 0.997939 P\n0.323419 0.169973 0.752061 P\n0.830027 0.676581 0.747939 P\n0.169973 0.323419 0.247939 P\n0.330027 0.823419 0.002061 P\n0.176581 0.669973 0.497939 P\n0.388376 0.611624 0.250000 W\n0.611624 0.388376 0.750000 W\n0.888376 0.888376 0.500000 W\n0.111624 0.111624 0.000000 W\n0.782786 0.759183 0.628300 O\n0.004751 0.956181 0.619637 O\n0.259183 0.717214 0.378300 O\n0.956181 0.004751 0.380363 O\n0.217146 0.484568 0.221190 O\n0.740817 0.282786 0.878300 O\n0.543819 0.504751 0.869637 O\n0.238274 0.756663 0.605871 O\n0.984568 0.282854 0.971190 O\n0.782854 0.515432 0.721190 O\n0.318839 0.008934 0.731916 O\n0.261726 0.256663 0.644129 O\n0.282854 0.984568 0.028810 O\n0.495249 0.456181 0.630363 O\n0.717214 0.259183 0.621700 O\n0.515432 0.782854 0.278810 O\n0.491066 0.818839 0.981916 O\n0.240817 0.217214 0.871700 O\n0.217214 0.240817 0.128300 O\n0.456181 0.495249 0.369637 O\n0.043819 0.995249 0.880363 O\n0.756663 0.238274 0.394129 O\n0.181161 0.508934 0.518084 O\n0.015432 0.717146 0.471190 O\n0.256663 0.261726 0.355871 O\n0.008934 0.318839 0.268084 O\n0.717146 0.015432 0.528810 O\n0.818839 0.491066 0.018084 O\n0.681161 0.991066 0.231916 O\n0.761726 0.243337 0.105871 O\n0.759183 0.782786 0.371700 O\n0.282786 0.740817 0.121700 O\n0.991066 0.681161 0.768084 O\n0.995249 0.043819 0.119637 O\n0.243337 0.761726 0.894129 O\n0.504751 0.543819 0.130363 O\n0.743337 0.738274 0.855871 O\n0.738274 0.743337 0.144129 O\n0.508934 0.181161 0.481916 O\n0.484568 0.217146 0.778810 O\n",
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{
"id": "mp-1377469",
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"structure_string": "Li1 Fe7 O3 F9\n1.0\n-5.449568 0.000000 0.000000\n2.652816 5.070875 0.000000\n-0.167009 -2.728470 -8.779061\nLi Fe O F\n1 7 3 9\ndirect\n0.789139 0.633578 0.931891 Li\n0.216157 0.344941 0.079904 Fe\n0.760689 0.903864 0.576195 Fe\n0.494647 0.890052 0.171532 Fe\n0.958120 0.628207 0.324604 Fe\n0.024932 0.365727 0.665375 Fe\n0.315059 0.138895 0.435761 Fe\n0.464353 0.123526 0.808764 Fe\n0.253084 0.012099 0.233225 O\n0.743849 0.293496 0.472662 O\n0.186222 0.115710 0.626231 O\n0.788818 0.528480 0.722667 F\n0.793659 0.882789 0.362092 F\n0.657388 0.635247 0.116409 F\n0.216505 0.756992 0.973011 F\n0.760503 0.223719 0.015268 F\n0.321599 0.724925 0.543135 F\n0.307659 0.366042 0.872408 F\n0.729641 0.957573 0.795407 F\n0.217979 0.474137 0.273462 F\n",
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{
"id": "mp-1209305",
"created_at": "2022-09-04T14:43:13.330907Z",
"structure_string": "Rb3 Yb1 P2 O8\n1.0\n2.925187 -5.066572 0.000000\n2.925187 5.066572 0.000000\n0.000000 0.000000 7.785453\nRb Yb P O\n3 1 2 8\ndirect\n0.333333 0.666667 0.701342 Rb\n0.666667 0.333333 0.298658 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Yb\n0.333333 0.666667 0.261081 P\n0.666667 0.333333 0.738919 P\n0.333333 0.666667 0.062285 O\n0.666667 0.333333 0.937715 O\n0.188167 0.811833 0.328214 O\n0.811833 0.188167 0.671786 O\n0.188167 0.376333 0.328214 O\n0.811833 0.623667 0.671786 O\n0.623667 0.811833 0.328214 O\n0.376333 0.188167 0.671786 O\n",
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{
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{
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"elements": [
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"chemical_system": "Cu-Gd-Pd",
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{
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"created_at": "2022-09-04T14:43:14.218812Z",
"structure_string": "Mn1 Co1 N2\n1.0\n4.978242 -1.510716 0.000000\n4.978242 1.510716 0.000000\n4.519794 0.000000 2.576162\nMn Co N\n1 1 2\ndirect\n0.814111 0.814111 0.814111 Mn\n0.308944 0.308944 0.308944 Co\n0.934038 0.934038 0.934038 N\n0.438403 0.438403 0.438403 N\n",
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"elements": [
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"density": 6.080264627648645,
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{
"id": "mp-554116",
"created_at": "2022-09-04T14:43:13.359744Z",
"structure_string": "Ba2 Pb4 Br2 F10\n1.0\n6.042602 0.000000 0.000000\n0.000000 6.042602 0.000000\n0.000000 0.000000 9.874002\nBa Pb Br F\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.321544 Pb\n0.500000 0.000000 0.678456 Pb\n0.500000 0.000000 0.276022 Pb\n0.000000 0.500000 0.723978 Pb\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.959592 F\n0.265498 0.234502 0.811873 F\n0.234502 0.265498 0.188127 F\n0.500000 0.000000 0.040408 F\n0.734502 0.765498 0.811873 F\n0.234502 0.734502 0.188127 F\n0.265498 0.765498 0.811873 F\n0.734502 0.234502 0.811873 F\n0.765498 0.265498 0.188127 F\n0.765498 0.734502 0.188127 F\n",
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"elements": [
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"Br",
"F"
],
"chemical_system": "Ba-Br-F-Pb",
"density": 6.693404205418841,
"density_atomic": 0.04992652210769527,
"volume": 360.5298194248869,
"volume_molar": 12.062007337522507,
"formula_full": "Ba2 Pb4 Br2 F10",
"formula_reduced": "BaPb2BrF5",
"formula_anonymous": "ABC2D5",
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"updated_at": "2021-11-28T01:36:05.562000Z",
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}
]
}