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{
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"formula_full": "Ca2 Re4 C10 N20 O26",
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{
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"created_at": "2022-09-04T14:41:33.166393Z",
"structure_string": "V6 P4 C4 N12 O28\n1.0\n3.598652 6.226639 0.000000\n-3.598652 6.226639 0.000000\n0.000000 2.366025 17.841872\nV P C N O\n6 4 4 12 28\ndirect\n0.846267 0.683282 0.240638 V\n0.316718 0.153733 0.259362 V\n0.153733 0.316718 0.759362 V\n0.683282 0.846267 0.740638 V\n0.822850 0.177150 0.250000 V\n0.177150 0.822850 0.750000 V\n0.056563 0.328101 0.117887 P\n0.671899 0.943437 0.382113 P\n0.943437 0.671899 0.882113 P\n0.328101 0.056563 0.617887 P\n0.780823 0.353291 0.523516 C\n0.646709 0.219177 0.976484 C\n0.219177 0.646709 0.476484 C\n0.353291 0.780823 0.023516 C\n0.780872 0.506596 0.560857 N\n0.493403 0.219128 0.939143 N\n0.219128 0.493404 0.439143 N\n0.506596 0.780872 0.060857 N\n0.776834 0.375563 0.447830 N\n0.624437 0.223166 0.052170 N\n0.223166 0.624437 0.552170 N\n0.375563 0.776834 0.947830 N\n0.782056 0.178868 0.561328 N\n0.821132 0.217944 0.938672 N\n0.217944 0.821132 0.438672 N\n0.178868 0.782056 0.061328 N\n0.941946 0.857672 0.225483 O\n0.142328 0.058054 0.274517 O\n0.058054 0.142328 0.774517 O\n0.857672 0.941946 0.725483 O\n0.578879 0.859046 0.227445 O\n0.140954 0.421121 0.272555 O\n0.421121 0.140954 0.772555 O\n0.859046 0.578879 0.727445 O\n0.932394 0.558554 0.144742 O\n0.441446 0.067606 0.355258 O\n0.067606 0.441446 0.855258 O\n0.558554 0.932394 0.644742 O\n0.770465 0.427823 0.269435 O\n0.572177 0.229535 0.230565 O\n0.229535 0.572177 0.730565 O\n0.427823 0.770465 0.769435 O\n0.797307 0.717239 0.349895 O\n0.282761 0.202693 0.150105 O\n0.202693 0.282761 0.650105 O\n0.717239 0.797307 0.849895 O\n0.932399 0.204309 0.147268 O\n0.795691 0.067601 0.352732 O\n0.067601 0.795691 0.852732 O\n0.204309 0.932399 0.647268 O\n0.085489 0.327451 0.031016 O\n0.672549 0.914511 0.468984 O\n0.914511 0.672549 0.968984 O\n0.327451 0.085489 0.531016 O\n",
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{
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"structure_string": "Na2 Sb2 C2 S2 O14\n1.0\n6.805912 0.000000 0.000000\n0.000000 5.844262 0.000000\n0.000000 0.706483 8.999766\nNa Sb C S O\n2 2 2 2 14\ndirect\n0.499500 0.243513 0.783773 Na\n0.999500 0.756487 0.216227 Na\n0.757287 0.794315 0.636810 Sb\n0.257287 0.205685 0.363190 Sb\n0.737796 0.723280 0.919121 C\n0.237796 0.276720 0.080879 C\n0.257202 0.726891 0.598287 S\n0.757202 0.273109 0.401713 S\n0.253123 0.305041 0.945641 O\n0.746204 0.932656 0.840627 O\n0.716244 0.556269 0.825963 O\n0.081026 0.782139 0.689436 O\n0.420414 0.875390 0.651103 O\n0.719678 0.203924 0.563793 O\n0.309376 0.483628 0.615942 O\n0.809376 0.516372 0.384058 O\n0.219678 0.796076 0.436207 O\n0.920414 0.124610 0.348897 O\n0.581026 0.217861 0.310564 O\n0.216244 0.443731 0.174037 O\n0.246204 0.067344 0.159373 O\n0.753122 0.694959 0.054359 O\n",
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{
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"structure_string": "Li4 Fe3 Cu3 Sb2 O16\n1.0\n5.979806 0.011364 0.020502\n-2.980281 5.162237 0.000025\n0.033723 0.019935 9.737146\nLi Fe Cu Sb O\n4 3 3 2 16\ndirect\n0.321151 0.660499 0.905991 Li\n0.999254 0.999415 0.990486 Li\n0.009441 0.004851 0.487461 Li\n0.671992 0.336036 0.403840 Li\n0.660516 0.830274 0.213307 Fe\n0.830095 0.660538 0.713828 Fe\n0.830199 0.169737 0.713780 Fe\n0.173557 0.832747 0.213319 Cu\n0.173554 0.340921 0.213351 Cu\n0.341933 0.170957 0.712169 Cu\n0.338590 0.669388 0.486509 Sb\n0.660514 0.330205 0.986940 Sb\n0.162235 0.829434 0.592877 O\n0.042155 0.521342 0.344650 O\n0.326606 0.663389 0.113273 O\n0.008368 0.004059 0.297656 O\n0.007507 0.003752 0.801391 O\n0.162186 0.332986 0.592838 O\n0.495368 0.970539 0.349589 O\n0.494785 0.524392 0.349379 O\n0.322600 0.161176 0.093090 O\n0.668249 0.834117 0.596487 O\n0.515577 0.484398 0.846699 O\n0.515819 0.031108 0.846764 O\n0.665588 0.332904 0.608542 O\n0.820730 0.663389 0.093114 O\n0.960216 0.480110 0.847273 O\n0.821213 0.157637 0.093236 O\n",
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"formula_full": "Li4 Fe3 Cu3 Sb2 O16",
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{
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{
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"structure_string": "Cd4 C8 S8 I8 N16\n1.0\n8.591358 0.000000 0.000000\n0.000000 9.574865 0.000000\n0.000000 1.384525 12.809037\nCd C S I N\n4 8 8 8 16\ndirect\n0.468269 0.736277 0.637195 Cd\n0.968269 0.263723 0.862805 Cd\n0.531731 0.263723 0.362805 Cd\n0.031731 0.736277 0.137195 Cd\n0.400744 0.859814 0.854340 C\n0.900744 0.140186 0.645660 C\n0.599256 0.140186 0.145660 C\n0.099256 0.859814 0.354340 C\n0.648898 0.774465 0.384806 C\n0.148898 0.225535 0.115194 C\n0.351102 0.225535 0.615194 C\n0.851102 0.774465 0.884806 C\n0.533316 0.054867 0.724560 S\n0.033316 0.945133 0.775440 S\n0.466684 0.945133 0.275440 S\n0.966684 0.054867 0.224560 S\n0.628122 0.867555 0.497681 S\n0.128122 0.132445 0.002319 S\n0.371878 0.132445 0.502319 S\n0.871878 0.867555 0.997681 S\n0.143599 0.680271 0.574793 I\n0.643599 0.319729 0.925207 I\n0.856401 0.319729 0.425207 I\n0.356401 0.680271 0.074793 I\n0.705668 0.547364 0.753548 I\n0.205668 0.452636 0.746452 I\n0.294332 0.452636 0.246452 I\n0.794332 0.547364 0.253548 I\n0.433839 0.889028 0.758177 N\n0.933839 0.110972 0.741823 N\n0.566161 0.110972 0.241823 N\n0.066161 0.889028 0.258177 N\n0.353966 0.841261 0.942203 N\n0.853966 0.158739 0.557797 N\n0.646034 0.158739 0.057797 N\n0.146034 0.841261 0.442203 N\n0.594754 0.821162 0.287992 N\n0.094754 0.178838 0.212008 N\n0.405246 0.178838 0.712008 N\n0.905246 0.821162 0.787992 N\n0.732703 0.671821 0.422454 N\n0.232703 0.328179 0.077546 N\n0.267297 0.328179 0.577546 N\n0.767297 0.671821 0.922454 N\n",
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{
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"structure_string": "Mn2 V2 H8 O4 F10\n1.0\n5.925589 0.000579 2.989180\n-4.012329 6.375158 0.586583\n-6.020841 -0.003660 4.565733\nMn V H O F\n2 2 8 4 10\ndirect\n0.999995 0.999998 0.000003 Mn\n0.499991 0.499988 0.499996 Mn\n0.000000 0.500001 0.000000 V\n0.000001 0.000001 0.500000 V\n0.475935 0.193207 0.990886 H\n0.791850 0.306792 0.509117 H\n0.524061 0.009118 0.806792 H\n0.208158 0.490887 0.693206 H\n0.524066 0.806795 0.009114 H\n0.208151 0.693209 0.490883 H\n0.475940 0.990883 0.193208 H\n0.791843 0.509114 0.306794 H\n0.373531 0.070572 0.070556 O\n0.732408 0.429443 0.429427 O\n0.626470 0.929429 0.929444 O\n0.267593 0.570558 0.570572 O\n0.928542 0.249887 0.250112 F\n0.071460 0.750114 0.749888 F\n0.077381 0.911936 0.337185 F\n0.328117 0.588068 0.162652 F\n0.922625 0.662666 0.088062 F\n0.671726 0.837201 0.411928 F\n0.922621 0.088065 0.662816 F\n0.671884 0.411933 0.837348 F\n0.077376 0.337335 0.911938 F\n0.328275 0.162801 0.588072 F\n",
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{
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"structure_string": "Cd1 Fe4 Cu10 Sn5 Se20\n1.0\n-6.479664 6.479664 5.697983\n6.479664 -6.479664 5.697983\n6.479664 6.479664 -5.697983\nCd Fe Cu Sn Se\n1 4 10 5 20\ndirect\n0.000000 0.000000 0.000000 Cd\n0.200231 0.399944 0.599704 Fe\n0.399473 0.799769 0.199713 Fe\n0.600056 0.199760 0.800287 Fe\n0.800240 0.600527 0.400296 Fe\n0.850363 0.949337 0.303369 Cu\n0.250000 0.750000 0.500000 Cu\n0.645968 0.546993 0.696631 Cu\n0.050663 0.354032 0.901025 Cu\n0.453007 0.149637 0.098975 Cu\n0.750000 0.250000 0.500000 Cu\n0.152444 0.049740 0.698184 Cu\n0.545740 0.847556 0.897296 Cu\n0.950260 0.648444 0.102704 Cu\n0.351556 0.454260 0.301816 Cu\n0.696646 0.898454 0.597541 Sn\n0.101546 0.699088 0.798193 Sn\n0.500000 0.500000 0.000000 Sn\n0.900895 0.303354 0.201807 Sn\n0.300912 0.099105 0.402459 Sn\n0.592640 0.284648 0.613389 Se\n0.794227 0.686962 0.214586 Se\n0.991985 0.093620 0.797025 Se\n0.194553 0.487196 0.414815 Se\n0.392072 0.885800 0.014465 Se\n0.296595 0.194960 0.202975 Se\n0.472376 0.579641 0.785414 Se\n0.671258 0.979250 0.386611 Se\n0.871335 0.377607 0.985535 Se\n0.072380 0.779738 0.585185 Se\n0.313038 0.527624 0.107265 Se\n0.512804 0.927620 0.707357 Se\n0.715352 0.328742 0.307992 Se\n0.906380 0.703405 0.898365 Se\n0.114200 0.128665 0.506272 Se\n0.420359 0.205773 0.892735 Se\n0.622393 0.607928 0.493728 Se\n0.805040 0.008015 0.101635 Se\n0.020750 0.407360 0.692008 Se\n0.220262 0.805447 0.292643 Se\n",
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],
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},
{
"id": "mp-559195",
"created_at": "2022-09-04T14:41:45.646520Z",
"structure_string": "Sm2 Mn2 Se4 Cl2 O12\n1.0\n7.095919 0.000000 0.000000\n-3.188214 -6.640731 0.000000\n-2.565027 0.703963 -7.722084\nSm Mn Se Cl O\n2 2 4 2 12\ndirect\n0.820393 0.169911 0.467422 Sm\n0.179607 0.830089 0.532578 Sm\n0.198554 0.903775 0.022523 Mn\n0.801446 0.096225 0.977477 Mn\n0.823877 0.525012 0.182414 Se\n0.176123 0.474988 0.817586 Se\n0.702323 0.740787 0.682078 Se\n0.297677 0.259213 0.317922 Se\n0.433834 0.145048 0.832977 Cl\n0.566166 0.854952 0.167023 Cl\n0.123487 0.685485 0.813804 O\n0.182827 0.477609 0.607525 O\n0.449310 0.121712 0.387642 O\n0.876513 0.314515 0.186196 O\n0.093392 0.105539 0.403012 O\n0.173392 0.169978 0.101002 O\n0.086929 0.724544 0.225523 O\n0.817173 0.522391 0.392475 O\n0.913071 0.275456 0.774477 O\n0.550690 0.878288 0.612358 O\n0.826608 0.830022 0.898998 O\n0.906608 0.894461 0.596988 O\n",
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"elements": [
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],
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"formula_full": "Sm2 Mn2 Se4 Cl2 O12",
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},
{
"id": "mp-697304",
"created_at": "2022-09-04T14:41:37.109568Z",
"structure_string": "K8 Hf6 Mn2 P12 O48\n1.0\n10.282879 0.000000 0.000000\n0.000000 10.302645 0.000000\n0.000000 0.002059 10.303127\nK Hf Mn P O\n8 6 2 12 48\ndirect\n0.568421 0.177476 0.428927 K\n0.299566 0.042269 0.810587 K\n0.799566 0.957731 0.189413 K\n0.068421 0.822524 0.571073 K\n0.437469 0.692105 0.060110 K\n0.700839 0.557054 0.710880 K\n0.200839 0.442946 0.289120 K\n0.937469 0.307895 0.939890 K\n0.912620 0.160781 0.586612 Hf\n0.412620 0.839219 0.413388 Hf\n0.084283 0.667586 0.914583 Hf\n0.856944 0.606868 0.354708 Hf\n0.356944 0.393132 0.645292 Hf\n0.584283 0.332414 0.085417 Hf\n0.147595 0.101651 0.145642 Mn\n0.647595 0.898349 0.854358 Mn\n0.623708 0.210502 0.767816 P\n0.231097 0.127817 0.460719 P\n0.461176 0.017485 0.123663 P\n0.961176 0.982515 0.876337 P\n0.731097 0.872183 0.539281 P\n0.123708 0.789498 0.232184 P\n0.373016 0.712263 0.728766 P\n0.769811 0.621341 0.037887 P\n0.538463 0.520868 0.373408 P\n0.038463 0.479132 0.626592 P\n0.269811 0.378659 0.962113 P\n0.873016 0.287737 0.271234 P\n0.850248 0.244893 0.414485 O\n0.754168 0.228571 0.692490 O\n0.298055 0.225119 0.556771 O\n0.971757 0.205619 0.201249 O\n0.239756 0.180428 0.323856 O\n0.505131 0.162244 0.147964 O\n0.088988 0.105293 0.507351 O\n0.570338 0.073992 0.758349 O\n0.972722 0.051690 0.739831 O\n0.056931 0.050601 0.965471 O\n0.321663 0.011554 0.074654 O\n0.805458 0.003093 0.520262 O\n0.305458 0.996907 0.479738 O\n0.821663 0.988446 0.925346 O\n0.556931 0.949399 0.034529 O\n0.472722 0.948310 0.260169 O\n0.070338 0.926008 0.241651 O\n0.588988 0.894707 0.492649 O\n0.005131 0.837756 0.852036 O\n0.739756 0.819572 0.676144 O\n0.471757 0.794381 0.798751 O\n0.798055 0.774881 0.443229 O\n0.254168 0.771429 0.307510 O\n0.350248 0.755107 0.585515 O\n0.146230 0.742889 0.090068 O\n0.240041 0.724400 0.800555 O\n0.700434 0.718326 0.953405 O\n0.027309 0.691684 0.298272 O\n0.770694 0.664288 0.183707 O\n0.493196 0.662150 0.352655 O\n0.913772 0.598848 0.995390 O\n0.414780 0.566411 0.727500 O\n0.020921 0.556309 0.753974 O\n0.952702 0.547670 0.523539 O\n0.682189 0.519210 0.419057 O\n0.197508 0.511068 0.972663 O\n0.697508 0.488932 0.027337 O\n0.182189 0.480790 0.580943 O\n0.452702 0.452330 0.476461 O\n0.520921 0.443691 0.246026 O\n0.914780 0.433589 0.272500 O\n0.413772 0.401152 0.004610 O\n0.993196 0.337850 0.647345 O\n0.270694 0.335712 0.816293 O\n0.527309 0.308316 0.701728 O\n0.200434 0.281674 0.046595 O\n0.740041 0.275600 0.199445 O\n0.646230 0.257111 0.909932 O\n",
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],
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"density": 4.005992512239283,
"density_atomic": 0.06962754428726407,
"volume": 1091.5220517679745,
"volume_molar": 8.64907820840888,
"formula_full": "K8 Hf6 Mn2 P12 O48",
"formula_reduced": "K4Hf3Mn(PO4)6",
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"energy": -617.61612491,
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{
"id": "mp-1218669",
"created_at": "2022-09-04T14:41:32.477388Z",
"structure_string": "Sr6 Y3 Fe1 Cu8 O22\n1.0\n3.772699 0.000000 0.000000\n0.000000 11.650990 0.000000\n0.000000 3.882915 11.526418\nSr Y Fe Cu O\n6 3 1 8 22\ndirect\n0.500000 0.105801 0.172311 Sr\n0.500000 0.779468 0.172116 Sr\n0.500000 0.439783 0.180435 Sr\n0.500000 0.894199 0.827689 Sr\n0.500000 0.560217 0.819565 Sr\n0.500000 0.220532 0.827884 Sr\n0.500000 0.000000 0.500000 Y\n0.500000 0.666641 0.499331 Y\n0.500000 0.333359 0.500669 Y\n0.000000 0.000000 0.000000 Fe\n0.000000 0.217743 0.346135 Cu\n0.000000 0.884151 0.347998 Cu\n0.000000 0.551387 0.346120 Cu\n0.000000 0.115849 0.652002 Cu\n0.000000 0.782257 0.653865 Cu\n0.000000 0.448613 0.653880 Cu\n0.000000 0.336684 0.000018 Cu\n0.000000 0.663316 0.999982 Cu\n0.000000 0.042862 0.373166 O\n0.000000 0.708326 0.373349 O\n0.000000 0.376050 0.371909 O\n0.500000 0.208640 0.376694 O\n0.500000 0.873841 0.378460 O\n0.500000 0.540285 0.376782 O\n0.000000 0.957138 0.626834 O\n0.000000 0.623950 0.628091 O\n0.000000 0.291674 0.626651 O\n0.500000 0.126159 0.621540 O\n0.500000 0.791360 0.623306 O\n0.500000 0.459715 0.623218 O\n0.000000 0.280556 0.163525 O\n0.000000 0.943765 0.168618 O\n0.000000 0.610469 0.163469 O\n0.000000 0.056235 0.831382 O\n0.000000 0.719444 0.836475 O\n0.000000 0.389531 0.836531 O\n0.500000 0.000000 0.000000 O\n0.000000 0.177125 0.000031 O\n0.000000 0.500000 0.000000 O\n0.000000 0.822875 0.999969 O\n",
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],
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"density": 5.600020819386695,
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"formula_full": "Sr6 Y3 Fe1 Cu8 O22",
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{
"id": "mp-1233396",
"created_at": "2022-09-04T14:41:46.336008Z",
"structure_string": "Mg1 Cr4 Hg4 H4 O18\n1.0\n4.969563 2.904662 -3.039883\n-4.927731 2.966391 3.147605\n0.237933 0.286754 15.282512\nMg Cr Hg H O\n1 4 4 4 18\ndirect\n0.660923 0.604995 0.350425 Mg\n0.746938 0.374260 0.603835 Cr\n0.351915 0.739926 0.914005 Cr\n0.278218 0.673294 0.415890 Cr\n0.627683 0.225240 0.094434 Cr\n0.944143 0.967427 0.626328 Hg\n0.920473 0.965149 0.855328 Hg\n0.117205 0.092078 0.412556 Hg\n0.020296 0.028192 0.111040 Hg\n0.557280 0.411915 0.793265 H\n0.423676 0.578288 0.710199 H\n0.400807 0.537375 0.168347 H\n0.575776 0.403643 0.220356 H\n0.952490 0.218419 0.675939 O\n0.234326 0.958703 0.845858 O\n0.047339 0.807153 0.359014 O\n0.758243 0.011080 0.158300 O\n0.516302 0.212769 0.664531 O\n0.220305 0.530288 0.852645 O\n0.460871 0.763854 0.338076 O\n0.746574 0.417080 0.163714 O\n0.962786 0.718766 0.585117 O\n0.692114 0.925807 0.931238 O\n0.033227 0.331542 0.428514 O\n0.289321 0.037682 0.071324 O\n0.604142 0.327145 0.481849 O\n0.283155 0.576001 0.027392 O\n0.435186 0.702503 0.530338 O\n0.711894 0.408300 0.987068 O\n0.591496 0.595229 0.757737 O\n0.464895 0.435896 0.236168 O\n",
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"formula_full": "Mg1 Cr4 Hg4 H4 O18",
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}
]
}