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{
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{
"id": "mp-1224876",
"created_at": "2022-09-04T14:42:46.411955Z",
"structure_string": "Ga1 Ag1 Sn1 Se4\n1.0\n-3.021314 3.021314 5.449871\n3.021314 -3.021314 5.449871\n3.021314 3.021314 -5.449871\nGa Ag Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Sn\n0.659915 0.625859 0.522900 Se\n0.102959 0.137015 0.477100 Se\n0.374141 0.897041 0.034056 Se\n0.862985 0.340085 0.965944 Se\n",
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{
"id": "mp-1211986",
"created_at": "2022-09-04T14:42:46.413266Z",
"structure_string": "K8 Hg12 S16\n1.0\n6.691028 0.000000 0.000000\n0.000000 10.821015 0.000000\n0.000000 0.000000 13.951550\nK Hg S\n8 12 16\ndirect\n0.734076 0.878949 0.501848 K\n0.265924 0.121051 0.498152 K\n0.765924 0.621051 0.001848 K\n0.734076 0.121051 0.998152 K\n0.234076 0.378949 0.998152 K\n0.265924 0.878949 0.001848 K\n0.765924 0.378949 0.498152 K\n0.234076 0.621051 0.501848 K\n0.584028 0.500000 0.750000 Hg\n0.415972 0.500000 0.250000 Hg\n0.915972 0.000000 0.250000 Hg\n0.084028 0.000000 0.750000 Hg\n0.585876 0.841716 0.758445 Hg\n0.414124 0.158284 0.241555 Hg\n0.914124 0.658284 0.258445 Hg\n0.585876 0.158284 0.741555 Hg\n0.085876 0.341716 0.741555 Hg\n0.414124 0.841716 0.258445 Hg\n0.914124 0.341716 0.241555 Hg\n0.085876 0.658284 0.758445 Hg\n0.825961 0.632942 0.641492 S\n0.174039 0.367058 0.358508 S\n0.674039 0.867058 0.141492 S\n0.825961 0.367058 0.858508 S\n0.325961 0.132942 0.858508 S\n0.174039 0.632942 0.141492 S\n0.674039 0.132942 0.358508 S\n0.325961 0.867058 0.641492 S\n0.861370 0.870890 0.867522 S\n0.138630 0.129110 0.132478 S\n0.638630 0.629110 0.367522 S\n0.861370 0.129110 0.632478 S\n0.361370 0.370890 0.632478 S\n0.138630 0.870890 0.367522 S\n0.638630 0.370890 0.132478 S\n0.361370 0.629110 0.867522 S\n",
"nsites": 36,
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"density": 5.314457303151904,
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"volume": 1010.1440409874567,
"volume_molar": 16.89786000750465,
"formula_full": "K8 Hg12 S16",
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"energy": -106.28084642,
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"spacegroup": 60
},
{
"id": "mp-1215823",
"created_at": "2022-09-04T14:42:46.615294Z",
"structure_string": "Y1 U1 Ga4\n1.0\n0.000000 0.000000 -4.078560\n-2.106887 -3.649235 0.000000\n-6.350277 3.666334 0.000000\nY U Ga\n1 1 4\ndirect\n0.000000 0.499987 0.500000 Y\n0.000000 0.999984 0.000000 U\n0.500000 0.999958 0.333120 Ga\n0.500000 0.499957 0.834008 Ga\n0.500000 0.499957 0.165992 Ga\n0.500000 0.999958 0.666880 Ga\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ga-U-Y",
"density": 7.982840478687767,
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"volume": 126.02018106931655,
"volume_molar": 12.64852115000186,
"formula_full": "Y1 U1 Ga4",
"formula_reduced": "YUGa4",
"formula_anonymous": "ABC4",
"energy": -32.09109646,
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"updated_at": "2021-11-28T01:35:51.095000Z",
"spacegroup": 47
},
{
"id": "mp-559874",
"created_at": "2022-09-04T14:42:46.344571Z",
"structure_string": "Fe8 Te16 Cl8 O40\n1.0\n6.699461 0.000000 0.000000\n0.000000 13.354271 0.000000\n0.000000 4.524404 13.689053\nFe Te Cl O\n8 16 8 40\ndirect\n0.995680 0.119357 0.021390 Fe\n0.495680 0.880643 0.478610 Fe\n0.004320 0.880643 0.978610 Fe\n0.790282 0.935246 0.644540 Fe\n0.709718 0.935246 0.144540 Fe\n0.290282 0.064754 0.855460 Fe\n0.504320 0.119357 0.521390 Fe\n0.209718 0.064754 0.355460 Fe\n0.806780 0.111148 0.784992 Te\n0.022770 0.370790 0.858448 Te\n0.693220 0.111148 0.284992 Te\n0.014610 0.799876 0.521489 Te\n0.977230 0.629210 0.141552 Te\n0.306780 0.888852 0.715008 Te\n0.795842 0.714261 0.861244 Te\n0.204158 0.285739 0.138756 Te\n0.985390 0.200124 0.478511 Te\n0.514610 0.200124 0.978511 Te\n0.704158 0.714261 0.361244 Te\n0.295842 0.285739 0.638756 Te\n0.522770 0.629210 0.641552 Te\n0.193220 0.888852 0.215008 Te\n0.477230 0.370790 0.358448 Te\n0.485390 0.799876 0.021489 Te\n0.128142 0.611247 0.781763 Cl\n0.871858 0.388753 0.218237 Cl\n0.371858 0.611247 0.281763 Cl\n0.628142 0.388753 0.718237 Cl\n0.215929 0.563307 0.050401 Cl\n0.715929 0.436693 0.449599 Cl\n0.284071 0.563307 0.550401 Cl\n0.784071 0.436693 0.949599 Cl\n0.228759 0.215182 0.772783 O\n0.011805 0.189055 0.121003 O\n0.248297 0.012782 0.245251 O\n0.251703 0.012782 0.745251 O\n0.282652 0.113979 0.979774 O\n0.488195 0.189055 0.621003 O\n0.553524 0.783335 0.894285 O\n0.751703 0.987218 0.754749 O\n0.073795 0.898764 0.637008 O\n0.985686 0.038411 0.896947 O\n0.988195 0.810945 0.878997 O\n0.511805 0.810945 0.378997 O\n0.271241 0.215182 0.272782 O\n0.426205 0.898764 0.137008 O\n0.227720 0.342715 0.950856 O\n0.926205 0.101236 0.362992 O\n0.573795 0.101236 0.862992 O\n0.900889 0.233647 0.906047 O\n0.727720 0.657285 0.549144 O\n0.301306 0.909477 0.948178 O\n0.217348 0.113979 0.479774 O\n0.485686 0.961589 0.603053 O\n0.717348 0.886021 0.020226 O\n0.698694 0.090523 0.051822 O\n0.446476 0.216665 0.105715 O\n0.748297 0.987218 0.254749 O\n0.198694 0.909477 0.448178 O\n0.514314 0.038411 0.396947 O\n0.053524 0.216665 0.605715 O\n0.599111 0.233647 0.406047 O\n0.771241 0.784818 0.227217 O\n0.782652 0.886021 0.520226 O\n0.728759 0.784818 0.727217 O\n0.801306 0.090523 0.551822 O\n0.099111 0.766353 0.093953 O\n0.272280 0.342715 0.450856 O\n0.946476 0.783335 0.394285 O\n0.772280 0.657285 0.049144 O\n0.014314 0.961589 0.103053 O\n0.400889 0.766353 0.593953 O\n",
"nsites": 72,
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"elements": [
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],
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"density": 4.626148559297213,
"density_atomic": 0.05878940205476723,
"volume": 1224.7105342715681,
"volume_molar": 10.243582260608592,
"formula_full": "Fe8 Te16 Cl8 O40",
"formula_reduced": "FeTe2ClO5",
"formula_anonymous": "ABC2D5",
"energy": -438.78616556,
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"updated_at": "2021-11-28T01:35:51.381000Z",
"spacegroup": 14
},
{
"id": "mp-1214833",
"created_at": "2022-09-04T14:42:46.351402Z",
"structure_string": "Al4 Br4 O4\n1.0\n0.000000 0.000000 5.036761\n5.656765 0.000000 0.000000\n0.000000 9.173518 0.000000\nAl Br O\n4 4 4\ndirect\n0.991069 0.092921 0.086274 Al\n0.491069 0.907079 0.913726 Al\n0.991069 0.592921 0.913726 Al\n0.491069 0.407079 0.086274 Al\n0.091078 0.001301 0.318290 Br\n0.591078 0.998699 0.681710 Br\n0.091078 0.501301 0.681710 Br\n0.591078 0.498699 0.318290 Br\n0.146852 0.371850 0.031891 O\n0.646852 0.628150 0.968109 O\n0.146852 0.871850 0.968109 O\n0.646852 0.128150 0.031891 O\n",
"nsites": 12,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Al-Br-O",
"density": 3.12285879548347,
"density_atomic": 0.04591196153269974,
"volume": 261.3697955695767,
"volume_molar": 13.11671416110346,
"formula_full": "Al4 Br4 O4",
"formula_reduced": "AlBrO",
"formula_anonymous": "ABC",
"energy": -72.31954735,
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"spacegroup": 29
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{
"id": "mp-578628",
"created_at": "2022-09-04T14:42:46.355519Z",
"structure_string": "Sr4 Y2 Cu6 Pb4 O16\n1.0\n5.336293 0.000000 0.000000\n0.000000 5.360179 0.000000\n0.000000 0.000000 15.485419\nSr Y Cu Pb O\n4 2 6 4 16\ndirect\n0.995718 0.749240 0.221243 Sr\n0.495718 0.250760 0.221243 Sr\n0.995718 0.749240 0.778757 Sr\n0.495718 0.250760 0.778757 Sr\n0.999789 0.750017 0.000000 Y\n0.499789 0.249983 0.000000 Y\n0.499227 0.750005 0.104101 Cu\n0.999227 0.249995 0.104101 Cu\n0.999227 0.249995 0.895899 Cu\n0.499227 0.750005 0.895899 Cu\n0.974744 0.726099 0.500000 Cu\n0.474744 0.273901 0.500000 Cu\n0.496111 0.748856 0.610685 Pb\n0.496111 0.748856 0.389315 Pb\n0.996111 0.251144 0.389315 Pb\n0.996111 0.251144 0.610685 Pb\n0.249587 0.000006 0.092526 O\n0.493638 0.756955 0.249645 O\n0.460627 0.295494 0.618814 O\n0.960627 0.704506 0.381186 O\n0.960627 0.704506 0.618814 O\n0.460627 0.295494 0.381186 O\n0.249496 0.499617 0.093242 O\n0.749496 0.500383 0.093242 O\n0.993638 0.243045 0.750355 O\n0.749587 0.999994 0.907474 O\n0.749587 0.999994 0.092526 O\n0.749496 0.500383 0.906758 O\n0.993638 0.243045 0.249645 O\n0.493638 0.756955 0.750355 O\n0.249587 0.000006 0.907474 O\n0.249496 0.499617 0.906758 O\n",
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],
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"volume": 442.9369605602802,
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"formula_full": "Sr4 Y2 Cu6 Pb4 O16",
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{
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"created_at": "2022-09-04T14:42:46.361110Z",
"structure_string": "Cs2 C2 S2 O6 F6\n1.0\n6.242603 0.000000 0.000000\n0.000000 5.584716 0.000000\n0.000000 2.563419 9.660919\nCs C S O F\n2 2 2 6 6\ndirect\n0.489623 0.050113 0.835060 Cs\n0.989623 0.949887 0.164940 Cs\n0.553166 0.349037 0.365601 C\n0.053166 0.650963 0.634399 C\n0.954366 0.592784 0.816453 S\n0.454366 0.407216 0.183547 S\n0.004019 0.823853 0.853549 O\n0.725731 0.548027 0.802749 O\n0.225731 0.451973 0.197251 O\n0.079497 0.377828 0.888734 O\n0.579497 0.622172 0.111266 O\n0.504019 0.176147 0.146451 O\n0.767641 0.300754 0.371965 F\n0.519989 0.549723 0.416118 F\n0.452768 0.152136 0.451295 F\n0.267641 0.699246 0.628035 F\n0.019989 0.450277 0.583882 F\n0.952768 0.847864 0.548705 F\n",
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"elements": [
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"formula_full": "Cs2 C2 S2 O6 F6",
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{
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"created_at": "2022-09-04T14:42:46.368366Z",
"structure_string": "Pr4 Ni2 Pt2 O12\n1.0\n5.805015 0.000000 0.000000\n0.000000 5.516006 0.000000\n0.000000 5.524681 7.887327\nPr Ni Pt O\n4 2 2 12\ndirect\n0.435211 0.232902 0.749379 Pr\n0.564789 0.767098 0.250621 Pr\n0.935211 0.767098 0.750621 Pr\n0.064789 0.232902 0.249379 Pr\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.030466 0.348458 0.750750 O\n0.969534 0.651542 0.249250 O\n0.530466 0.651542 0.749250 O\n0.469534 0.348458 0.250750 O\n0.704810 0.858091 0.947801 O\n0.295190 0.141909 0.052199 O\n0.204810 0.141909 0.552199 O\n0.795190 0.858091 0.447801 O\n0.199382 0.749709 0.949571 O\n0.800618 0.250291 0.050429 O\n0.699382 0.250291 0.550429 O\n0.300618 0.749709 0.449571 O\n",
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{
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.724000Z",
"spacegroup": 201
}
]
}