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{
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{
"id": "mp-1212511",
"created_at": "2022-09-04T14:46:23.726963Z",
"structure_string": "Ge3 Sb2 Te6\n1.0\n21.678469 -2.129768 0.000000\n21.678469 2.129768 0.000000\n21.469233 0.000000 3.682928\nGe Sb Te\n3 2 6\ndirect\n0.541272 0.541272 0.541272 Ge\n0.265944 0.265944 0.265944 Ge\n0.357396 0.357396 0.357396 Ge\n0.084456 0.084456 0.084456 Sb\n0.813922 0.813922 0.813922 Sb\n0.449457 0.449457 0.449457 Te\n0.724388 0.724388 0.724388 Te\n0.896524 0.896524 0.896524 Te\n0.002313 0.002313 0.002313 Te\n0.174285 0.174285 0.174285 Te\n0.621044 0.621044 0.621044 Te\n",
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"formula_full": "Ge3 Sb2 Te6",
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"spacegroup": 160
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{
"id": "mp-1245195",
"created_at": "2022-09-04T14:46:23.780827Z",
"structure_string": "Mg40 O40\n1.0\n9.687748 0.067795 0.240223\n0.071892 10.013119 -0.832159\n0.214946 -0.764860 10.171483\nMg O\n40 40\ndirect\n0.422746 0.818251 0.339687 Mg\n0.141293 0.581817 0.731963 Mg\n0.748159 0.390480 0.077647 Mg\n0.556069 0.958023 0.650303 Mg\n0.314332 0.393738 0.796820 Mg\n0.164756 0.504195 0.132644 Mg\n0.609030 0.330557 0.769370 Mg\n0.670685 0.561755 0.683114 Mg\n0.895666 0.986597 0.071531 Mg\n0.022312 0.128651 0.377803 Mg\n0.003926 0.262419 0.040324 Mg\n0.144763 0.229950 0.621929 Mg\n0.016122 0.674661 0.517909 Mg\n0.304704 0.752958 0.043368 Mg\n0.878171 0.570169 0.931265 Mg\n0.955563 0.687650 0.179142 Mg\n0.691824 0.085586 0.934879 Mg\n0.680654 0.788049 0.090818 Mg\n0.426229 0.749608 0.796034 Mg\n0.161342 0.867897 0.284953 Mg\n0.820303 0.338780 0.449532 Mg\n0.721824 0.953935 0.362320 Mg\n0.381153 0.107535 0.827594 Mg\n0.507250 0.519378 0.976033 Mg\n0.803633 0.574989 0.342831 Mg\n0.471429 0.044271 0.167898 Mg\n0.310322 0.610935 0.432640 Mg\n0.215650 0.916064 0.593383 Mg\n0.360093 0.312378 0.121167 Mg\n0.395959 0.130153 0.467850 Mg\n0.691413 0.195811 0.245486 Mg\n0.517404 0.445090 0.300357 Mg\n0.933985 0.385050 0.693845 Mg\n0.124783 0.417028 0.370203 Mg\n0.980392 0.032636 0.787977 Mg\n0.027299 0.798291 0.871637 Mg\n0.647424 0.750046 0.492391 Mg\n0.813420 0.811207 0.697070 Mg\n0.189527 0.073060 0.107913 Mg\n0.785157 0.129837 0.602752 Mg\n0.672797 0.989152 0.152815 O\n0.807642 0.196994 0.066146 O\n0.935714 0.619843 0.762184 O\n0.802676 0.138256 0.397385 O\n0.485686 0.495971 0.764327 O\n0.603781 0.759841 0.695004 O\n0.367010 0.927347 0.723489 O\n0.754535 0.750800 0.278729 O\n0.506676 0.643834 0.394351 O\n0.034454 0.852556 0.673375 O\n0.004355 0.577118 0.326988 O\n0.948823 0.467457 0.065298 O\n0.348880 0.215464 0.677091 O\n0.121444 0.397073 0.759150 O\n0.336169 0.911850 0.194871 O\n0.239285 0.790401 0.428672 O\n0.382796 0.118322 0.023533 O\n0.714951 0.460285 0.902207 O\n0.170902 0.554266 0.544917 O\n0.310165 0.434743 0.989843 O\n0.152224 0.702300 0.147892 O\n0.603730 0.133134 0.777465 O\n0.519289 0.959202 0.449474 O\n0.883773 0.761516 0.026496 O\n0.507187 0.721647 0.001884 O\n0.485024 0.207493 0.308789 O\n0.952343 0.180114 0.697684 O\n0.753821 0.930950 0.561006 O\n0.549318 0.395876 0.107744 O\n0.190109 0.072405 0.476527 O\n0.801653 0.632328 0.535516 O\n0.030627 0.989714 0.219603 O\n0.138193 0.270350 0.181066 O\n0.824756 0.941766 0.868265 O\n0.726124 0.398088 0.304822 O\n0.306453 0.462701 0.283747 O\n0.227191 0.721978 0.861182 O\n0.740570 0.357678 0.627277 O\n0.066683 0.057659 0.958570 O\n0.016035 0.313906 0.484622 O\n",
"nsites": 80,
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"elements": [
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"chemical_system": "Mg-O",
"density": 2.731932072836869,
"density_atomic": 0.08163912374364925,
"volume": 979.9223256144177,
"volume_molar": 7.376537723395721,
"formula_full": "Mg40 O40",
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"updated_at": "2021-11-28T01:37:37.322000Z",
"spacegroup": 1
},
{
"id": "mp-761182",
"created_at": "2022-09-04T14:46:24.394917Z",
"structure_string": "Li9 V6 O12 F6\n1.0\n5.940320 0.000000 0.000000\n-1.368728 7.723560 0.000000\n-1.552549 -2.519285 7.386335\nLi V O F\n9 6 12 6\ndirect\n0.839545 0.009764 0.367488 Li\n0.989739 0.314714 0.643761 Li\n0.701867 0.361949 0.361144 Li\n0.832282 0.675897 0.637770 Li\n0.509231 0.689013 0.369168 Li\n0.345656 0.003443 0.363339 Li\n0.488346 0.322165 0.633568 Li\n0.299206 0.643737 0.606316 Li\n0.150978 0.960786 0.624201 Li\n0.995154 0.001656 0.996949 V\n0.839558 0.338044 0.008627 V\n0.501309 0.998310 0.989820 V\n0.668649 0.666635 0.008639 V\n0.336525 0.333426 0.005368 V\n0.166662 0.667175 0.000844 V\n0.997349 0.827524 0.138737 O\n0.811351 0.159269 0.143144 O\n0.845834 0.507246 0.862318 O\n0.670738 0.481904 0.149458 O\n0.659423 0.842199 0.859739 O\n0.516308 0.177365 0.860435 O\n0.485511 0.826837 0.145930 O\n0.331802 0.142264 0.133572 O\n0.342180 0.509973 0.858825 O\n0.164097 0.505837 0.141546 O\n0.000493 0.187778 0.864005 O\n0.171156 0.831609 0.847213 O\n0.990931 0.499586 0.534373 F\n0.829156 0.835498 0.495497 F\n0.662694 0.179071 0.483731 F\n0.520254 0.514326 0.511659 F\n0.331746 0.829712 0.495422 F\n0.168479 0.152826 0.516685 F\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
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"chemical_system": "F-Li-O-V",
"density": 3.3030705051097127,
"density_atomic": 0.09737726527642807,
"volume": 338.88813683894085,
"volume_molar": 6.18433958163104,
"formula_full": "Li9 V6 O12 F6",
"formula_reduced": "Li3V2(O2F)2",
"formula_anonymous": "A2B2C3D4",
"energy": -231.15018556,
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{
"id": "mp-555692",
"created_at": "2022-09-04T14:46:25.641454Z",
"structure_string": "Rb8 C4 O12\n1.0\n6.035791 0.000000 0.000000\n0.000000 7.618491 0.000000\n0.000000 0.000000 10.126317\nRb C O\n8 4 12\ndirect\n0.750000 0.307715 0.419757 Rb\n0.250000 0.192285 0.919757 Rb\n0.250000 0.035484 0.269823 Rb\n0.750000 0.807715 0.080243 Rb\n0.750000 0.464516 0.769823 Rb\n0.250000 0.535484 0.230177 Rb\n0.250000 0.692285 0.580243 Rb\n0.750000 0.964516 0.730177 Rb\n0.750000 0.247912 0.084636 C\n0.250000 0.752088 0.915364 C\n0.250000 0.252088 0.584636 C\n0.750000 0.747912 0.415364 C\n0.562433 0.781708 0.356397 O\n0.437567 0.718292 0.856397 O\n0.437567 0.218292 0.643603 O\n0.937567 0.281708 0.143603 O\n0.750000 0.677868 0.533638 O\n0.250000 0.322132 0.466362 O\n0.562433 0.281708 0.143603 O\n0.750000 0.177868 0.966362 O\n0.937567 0.781708 0.356397 O\n0.250000 0.822132 0.033638 O\n0.062433 0.218292 0.643603 O\n0.062433 0.718292 0.856397 O\n",
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"elements": [
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"volume": 465.6447069669974,
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"formula_full": "Rb8 C4 O12",
"formula_reduced": "Rb2CO3",
"formula_anonymous": "AB2C3",
"energy": -154.13124584,
"energy_per_atom": -6.422135243333333,
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"updated_at": "2021-11-28T01:37:40.025000Z",
"spacegroup": 62
},
{
"id": "mp-7831",
"created_at": "2022-09-04T14:46:25.659270Z",
"structure_string": "Mg2 In4 O8\n1.0\n0.000000 4.529841 4.529841\n4.529841 0.000000 4.529841\n4.529841 4.529841 0.000000\nMg In O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.125000 0.625000 0.625000 In\n0.625000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.869122 0.869122 0.869122 O\n0.857367 0.380878 0.380878 O\n0.380878 0.380878 0.857367 O\n0.380878 0.857367 0.380878 O\n0.869122 0.869122 0.392633 O\n0.869122 0.392633 0.869122 O\n0.380878 0.380878 0.380878 O\n0.392633 0.869122 0.869122 O\n",
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"density": 5.679936495613017,
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"volume": 185.89977774852954,
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"formula_full": "Mg2 In4 O8",
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"spacegroup": 227
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{
"id": "mp-1178380",
"created_at": "2022-09-04T14:46:26.751685Z",
"structure_string": "Dy2 Nb2 O8\n1.0\n5.523178 0.000000 0.000000\n0.000000 5.166758 0.000000\n0.000000 0.561670 5.327105\nDy Nb O\n2 2 8\ndirect\n0.239408 0.000000 0.750000 Dy\n0.760592 0.000000 0.250000 Dy\n0.700312 0.500000 0.750000 Nb\n0.299688 0.500000 0.250000 Nb\n0.917885 0.249505 0.903028 O\n0.436566 0.265435 0.009992 O\n0.436566 0.734565 0.490008 O\n0.917885 0.750495 0.596972 O\n0.082115 0.249505 0.403028 O\n0.563434 0.265435 0.509992 O\n0.563434 0.734565 0.990008 O\n0.082115 0.750495 0.096972 O\n",
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],
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"density": 6.977839874198003,
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"volume": 152.01919114788643,
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"formula_full": "Dy2 Nb2 O8",
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"spacegroup": 13
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{
"id": "mp-1206648",
"created_at": "2022-09-04T14:46:55.184165Z",
"structure_string": "Tb1 Cu1 Te2\n1.0\n-2.124108 -3.679062 0.000000\n-2.124108 3.679062 0.000000\n0.000000 0.000000 -6.721962\nTb Cu Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Cu\n0.666667 0.333333 0.721267 Te\n0.333333 0.666667 0.278733 Te\n",
"nsites": 4,
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"formula_full": "Tb1 Cu1 Te2",
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"energy": -19.11315128,
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{
"id": "mp-779311",
"created_at": "2022-09-04T14:46:22.424463Z",
"structure_string": "Li4 Fe4 B4 O12\n1.0\n5.572091 0.000261 0.121507\n0.000250 7.773904 -0.000284\n2.174653 -0.000237 6.458024\nLi Fe B O\n4 4 4 12\ndirect\n0.256631 0.057516 0.095279 Li\n0.243374 0.557518 0.404716 Li\n0.756758 0.442486 0.595387 Li\n0.743255 0.942446 0.904603 Li\n0.639229 0.250389 0.248641 Fe\n0.860637 0.750450 0.251340 Fe\n0.139226 0.249180 0.748572 Fe\n0.360777 0.749222 0.751402 Fe\n0.107157 0.369450 0.191322 B\n0.392788 0.869437 0.308692 B\n0.607022 0.130669 0.691374 B\n0.893054 0.630648 0.808626 B\n0.024206 0.242770 0.081684 O\n0.475720 0.742781 0.418394 O\n0.524254 0.257429 0.581724 O\n0.975850 0.757420 0.918233 O\n0.069279 0.508505 0.699138 O\n0.569206 0.991528 0.199069 O\n0.430730 0.008575 0.800843 O\n0.930838 0.491612 0.300921 O\n0.344660 0.363171 0.207909 O\n0.155325 0.863190 0.292047 O\n0.844526 0.136786 0.707969 O\n0.655499 0.636821 0.792116 O\n",
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"volume": 277.6874402625196,
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"formula_full": "Li4 Fe4 B4 O12",
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"spacegroup": 14
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{
"id": "mp-1396958",
"created_at": "2022-09-04T14:46:22.456276Z",
"structure_string": "Zn1 Fe1 F6\n1.0\n4.742949 -2.645469 0.000000\n4.742949 2.645469 0.000000\n3.267390 0.000000 4.337999\nZn Fe F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Fe\n0.669451 0.842705 0.243007 F\n0.842705 0.243007 0.669451 F\n0.756993 0.330549 0.157295 F\n0.157295 0.756993 0.330549 F\n0.330549 0.157295 0.756993 F\n0.243007 0.669451 0.842705 F\n",
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{
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}