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{
"id": "mp-758918",
"created_at": "2022-09-04T14:40:43.519673Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.976581 -8.619691 0.000000\n4.976581 8.619691 0.000000\n0.000000 0.000000 22.812923\nLi Cu P O\n24 24 24 96\ndirect\n0.024109 0.940721 0.418012 Li\n0.062424 0.553872 0.917012 Li\n0.060977 0.510238 0.253395 Li\n0.019380 0.484286 0.587822 Li\n0.464906 0.980620 0.921156 Li\n0.449261 0.939023 0.586728 Li\n0.059279 0.083387 0.084679 Li\n0.491448 0.937576 0.250346 Li\n0.083387 0.024109 0.251345 Li\n0.446128 0.508552 0.583679 Li\n0.489762 0.550739 0.920062 Li\n0.515714 0.535094 0.254489 Li\n0.484286 0.464906 0.754489 Li\n0.510238 0.449261 0.420062 Li\n0.553872 0.491448 0.083679 Li\n0.916613 0.975891 0.751345 Li\n0.508552 0.062424 0.750346 Li\n0.940721 0.916613 0.584679 Li\n0.550739 0.060977 0.086728 Li\n0.535094 0.019380 0.421156 Li\n0.980620 0.515714 0.087822 Li\n0.939023 0.489762 0.753395 Li\n0.937576 0.446128 0.417012 Li\n0.975891 0.059279 0.918012 Li\n0.144556 0.832309 0.684013 Cu\n0.192969 0.891853 0.009714 Cu\n0.181193 0.783569 0.378880 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"elements": [
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"density": 3.3691112734992785,
"density_atomic": 0.08583720678008969,
"volume": 1957.1932300920157,
"volume_molar": 7.015769717936421,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1106.77156362,
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"updated_at": "2021-11-28T01:35:08.034000Z",
"spacegroup": 170
},
{
"id": "mp-667376",
"created_at": "2022-09-04T14:47:58.688113Z",
"structure_string": "Si56 O112\n1.0\n4.249876 -12.539065 0.000000\n4.249876 12.539065 0.000000\n0.000000 0.000000 29.168315\nSi O\n56 112\ndirect\n0.590686 0.043487 0.607971 Si\n0.171239 0.458005 0.539185 Si\n0.490404 0.144495 0.941707 Si\n0.090686 0.543487 0.892029 Si\n0.081943 0.537793 0.199649 Si\n0.037793 0.581943 0.699649 Si\n0.456513 0.909314 0.892029 Si\n0.385985 0.245707 0.607707 Si\n0.084082 0.295898 0.300230 Si\n0.956513 0.409314 0.607971 Si\n0.254293 0.114015 0.892293 Si\n0.462207 0.918057 0.199649 Si\n0.328761 0.041995 0.039185 Si\n0.918057 0.462207 0.800351 Si\n0.245707 0.385985 0.392293 Si\n0.795898 0.584082 0.800230 Si\n0.885985 0.745707 0.892293 Si\n0.297597 0.346544 0.948570 Si\n0.855505 0.509596 0.941707 Si\n0.009596 0.355505 0.441707 Si\n0.541995 0.828761 0.539185 Si\n0.754293 0.614015 0.607707 Si\n0.543487 0.090686 0.107971 Si\n0.614015 0.754293 0.392293 Si\n0.537793 0.081943 0.800351 Si\n0.043487 0.590686 0.392029 Si\n0.584082 0.795898 0.199770 Si\n0.355505 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"density": 1.7972785073941469,
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"volume": 3108.728176303902,
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"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
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"updated_at": "2021-11-28T01:38:24.930000Z",
"spacegroup": 64
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{
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"created_at": "2022-09-04T14:39:05.676173Z",
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Al\n0.126068 0.535717 0.029982 Al\n0.468662 0.538008 0.659619 Al\n0.410809 0.296606 0.975552 Al\n0.312120 0.058860 0.348379 Al\n0.873932 0.464283 0.970018 Al\n0.531338 0.461992 0.159619 Al\n0.107245 0.346287 0.813636 Al\n0.419603 0.994585 0.250000 Al\n0.093045 0.339265 0.314183 Al\n0.761026 0.823069 0.188478 Al\n0.403975 0.736745 0.579233 Al\n0.580397 0.005415 0.750000 Al\n0.706725 0.607421 0.583064 Al\n0.589190 0.703394 0.024448 Al\n0.596025 0.263255 0.079233 Al\n0.755208 0.788643 0.572059 Al\n0.096025 0.236745 0.920767 Al\n0.399038 0.118339 0.918942 Al\n0.392755 0.846287 0.813636 Al\n0.600962 0.881661 0.081058 Al\n0.238974 0.176931 0.811522 Al\n0.238974 0.176931 0.688478 Al\n0.596025 0.263255 0.420767 Al\n0.607245 0.153713 0.313636 Al\n0.008939 0.845542 0.840247 Al\n0.406955 0.839265 0.185817 Al\n0.899038 0.381661 0.081058 Al\n0.399038 0.118339 0.581058 Al\n0.096025 0.236745 0.579233 Al\n0.765966 0.305315 0.750000 Al\n0.761026 0.823069 0.311522 Al\n0.089191 0.796606 0.524448 Al\n0.793275 0.107421 0.916936 Al\n0.755208 0.788643 0.927941 Al\n0.403975 0.736745 0.920767 Al\n0.726787 0.066622 0.418518 Al\n0.008939 0.845542 0.659753 Al\n0.392755 0.846287 0.686364 Al\n0.899038 0.381661 0.418942 Al\n0.406955 0.839265 0.314183 Al\n0.910810 0.203394 0.024448 Al\n0.031338 0.038008 0.840381 Al\n0.312120 0.058860 0.151621 Al\n0.491061 0.345542 0.659753 Al\n0.873932 0.464283 0.529982 Al\n0.410809 0.296606 0.524448 Al\n0.468662 0.538008 0.840381 Al\n0.734034 0.805315 0.750000 Al\n0.892755 0.653713 0.313636 Al\n0.906955 0.660735 0.685817 Al\n0.373932 0.035717 0.029982 Al\n0.906955 0.660735 0.814183 Al\n0.593045 0.160735 0.685817 Al\n0.919668 0.939647 0.924091 Co\n0.901746 0.654333 0.502743 Co\n0.900338 0.212451 0.662677 Co\n0.598254 0.154333 0.502743 Co\n0.401746 0.845667 0.497257 Co\n0.383500 0.018962 0.832916 Co\n0.400338 0.287549 0.162677 Co\n0.580332 0.439647 0.575909 Co\n0.401746 0.845667 0.002743 Co\n0.580332 0.439647 0.924091 Co\n0.904154 0.953935 0.750000 Co\n0.383500 0.018962 0.667084 Co\n0.618063 0.705484 0.250000 Co\n0.901746 0.654333 0.997257 Co\n0.598254 0.154333 0.997257 Co\n0.900338 0.212451 0.837323 Co\n0.098254 0.345667 0.497257 Co\n0.881937 0.205484 0.250000 Co\n0.080332 0.060353 0.424091 Co\n0.381937 0.294516 0.750000 Co\n0.419668 0.560353 0.075909 Co\n0.080332 0.060353 0.075909 Co\n0.595846 0.453935 0.750000 Co\n0.616500 0.981038 0.332916 Co\n0.599662 0.712451 0.662677 Co\n0.095846 0.046065 0.250000 Co\n0.400338 0.287549 0.337323 Co\n0.919668 0.939647 0.575909 Co\n0.116500 0.518962 0.667084 Co\n0.883500 0.481038 0.167084 Co\n0.098254 0.345667 0.002743 Co\n0.116500 0.518962 0.832916 Co\n0.883500 0.481038 0.332916 Co\n0.599662 0.712451 0.837323 Co\n0.616500 0.981038 0.167084 Co\n0.419668 0.560353 0.424091 Co\n0.099662 0.787549 0.162677 Co\n0.404154 0.546065 0.250000 Co\n0.099662 0.787549 0.337323 Co\n0.118063 0.794516 0.750000 Co\n0.414279 0.562988 0.972099 Si\n0.414279 0.562988 0.527901 Si\n0.382538 0.375962 0.250000 Si\n0.786765 0.031321 0.250000 Si\n0.117462 0.875962 0.250000 Si\n0.286765 0.468679 0.750000 Si\n0.713235 0.531321 0.250000 Si\n0.085721 0.062988 0.972099 Si\n0.585721 0.437012 0.472099 Si\n0.617462 0.624038 0.750000 Si\n0.914279 0.937012 0.027901 Si\n0.585721 0.437012 0.027901 Si\n0.882538 0.124038 0.750000 Si\n0.213235 0.968679 0.750000 Si\n0.914279 0.937012 0.472099 Si\n0.085721 0.062988 0.527901 Si\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Al",
"Co",
"Si"
],
"chemical_system": "Al-Co-Si",
"density": 4.065390422018726,
"density_atomic": 0.07056609685727719,
"volume": 2380.7466684715023,
"volume_molar": 8.53404259014074,
"formula_full": "Al112 Co40 Si16",
"formula_reduced": "Al14Co5Si2",
"formula_anonymous": "A2B5C14",
"energy": -855.5935326,
"energy_per_atom": -5.092818646428571,
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"updated_at": "2021-11-28T01:34:40.469000Z",
"spacegroup": 62
},
{
"id": "mp-680394",
"created_at": "2022-09-04T14:39:29.143781Z",
"structure_string": "Ca24 Al8 Cd136\n1.0\n11.199472 -11.208200 0.000000\n11.199472 11.208200 0.000000\n-0.017464 0.000000 15.844609\nCa Al Cd\n24 8 136\ndirect\n0.198836 0.497885 0.310660 Ca\n0.801021 0.501172 0.313979 Ca\n0.501112 0.689599 0.201713 Ca\n0.689599 0.201713 0.501112 Ca\n0.803569 0.502102 0.690603 Ca\n0.502102 0.690603 0.803569 Ca\n0.187703 0.298805 0.998701 Ca\n0.699168 0.001072 0.190219 Ca\n0.998701 0.187703 0.298805 Ca\n0.298805 0.998701 0.187703 Ca\n0.310660 0.198836 0.497885 Ca\n0.698995 0.002394 0.811665 Ca\n0.809270 0.304688 0.000800 Ca\n0.190219 0.699168 0.001072 Ca\n0.304688 0.000800 0.809270 Ca\n0.002394 0.811665 0.698995 Ca\n0.690603 0.803569 0.502102 Ca\n0.313979 0.801021 0.501172 Ca\n0.000800 0.809270 0.304688 Ca\n0.001072 0.190219 0.699168 Ca\n0.497885 0.310660 0.198836 Ca\n0.501172 0.313979 0.801021 Ca\n0.201713 0.501112 0.689599 Ca\n0.811665 0.698995 0.002394 Ca\n0.068124 0.075357 0.947594 Al\n0.075357 0.947594 0.068124 Al\n0.582144 0.432992 0.494294 Al\n0.424765 0.424765 0.424765 Al\n0.432992 0.494294 0.582144 Al\n0.494294 0.582144 0.432992 Al\n0.947594 0.068124 0.075357 Al\n0.945566 0.945566 0.945566 Al\n0.001724 0.772796 0.909661 Cd\n0.697878 0.386838 0.837564 Cd\n0.831203 0.169154 0.168629 Cd\n0.999282 0.405515 0.342812 Cd\n0.169154 0.168629 0.831203 Cd\n0.697043 0.616982 0.164134 Cd\n0.300141 0.385183 0.152627 Cd\n0.656278 0.660261 0.345602 Cd\n0.504916 0.720336 0.588411 Cd\n0.387889 0.160689 0.694779 Cd\n0.501970 0.904398 0.158073 Cd\n0.597557 0.657870 0.002603 Cd\n0.094072 0.156294 0.499367 Cd\n0.345602 0.656278 0.660261 Cd\n0.694779 0.387889 0.160689 Cd\n0.500561 0.997925 0.315915 Cd\n0.595610 0.344845 0.999111 Cd\n0.236570 0.905614 0.998823 Cd\n0.500840 0.263085 0.404350 Cd\n0.905614 0.998823 0.236570 Cd\n0.405515 0.342812 0.999282 Cd\n0.500589 0.100062 0.505965 Cd\n0.998823 0.236570 0.905614 Cd\n0.838729 0.162826 0.839622 Cd\n0.655885 0.000522 0.406559 Cd\n0.280588 0.589290 0.498914 Cd\n0.660170 0.201452 0.883496 Cd\n0.116384 0.344832 0.800332 Cd\n0.501757 0.904925 0.844467 Cd\n0.904398 0.158073 0.501970 Cd\n0.002603 0.597557 0.657870 Cd\n0.688380 0.501467 0.999410 Cd\n0.837574 0.837574 0.837574 Cd\n0.883496 0.660170 0.201452 Cd\n0.616982 0.164134 0.697043 Cd\n0.117621 0.340073 0.198778 Cd\n0.665485 0.665485 0.665485 Cd\n0.301126 0.616449 0.158085 Cd\n0.999882 0.501406 0.185603 Cd\n0.904925 0.844467 0.501757 Cd\n0.000642 0.598600 0.999059 Cd\n0.315915 0.500561 0.997925 Cd\n0.298688 0.379995 0.843302 Cd\n0.198778 0.117621 0.340073 Cd\n0.340911 0.663080 0.338308 Cd\n0.802389 0.883766 0.343272 Cd\n0.156294 0.499367 0.094072 Cd\n0.404350 0.500840 0.263085 Cd\n0.660520 0.802529 0.115535 Cd\n0.346033 0.199718 0.880126 Cd\n0.097281 0.842233 0.502803 Cd\n0.800332 0.116384 0.344832 Cd\n0.656363 0.201118 0.116469 Cd\n0.999410 0.688380 0.501467 Cd\n0.660375 0.803117 0.885779 Cd\n0.201118 0.116469 0.656363 Cd\n0.885779 0.660375 0.803117 Cd\n0.094326 0.001847 0.770830 Cd\n0.844467 0.501757 0.904925 Cd\n0.841417 0.298423 0.623983 Cd\n0.997373 0.241941 0.092225 Cd\n0.406559 0.655885 0.000522 Cd\n0.842233 0.502803 0.097281 Cd\n0.510855 0.501789 0.908634 Cd\n0.324129 0.324129 0.324129 Cd\n0.340073 0.198778 0.117621 Cd\n0.344845 0.999111 0.595610 Cd\n0.908634 0.510855 0.501789 Cd\n0.663080 0.338308 0.340911 Cd\n0.162826 0.839622 0.838729 Cd\n0.342812 0.999282 0.405515 Cd\n0.501406 0.185603 0.999882 Cd\n0.154760 0.154760 0.154760 Cd\n0.617460 0.842141 0.699270 Cd\n0.100062 0.505965 0.500589 Cd\n0.720336 0.588411 0.504916 Cd\n0.505965 0.500589 0.100062 Cd\n0.589290 0.498914 0.280588 Cd\n0.407600 0.995463 0.999879 Cd\n0.699270 0.617460 0.842141 Cd\n0.168629 0.831203 0.169154 Cd\n0.623983 0.841417 0.298423 Cd\n0.241941 0.092225 0.997373 Cd\n0.263085 0.404350 0.500840 Cd\n0.842141 0.699270 0.617460 Cd\n0.498914 0.280588 0.589290 Cd\n0.501789 0.908634 0.510855 Cd\n0.160689 0.694779 0.387889 Cd\n0.385183 0.152627 0.300141 Cd\n0.999059 0.000642 0.598600 Cd\n0.501467 0.999410 0.688380 Cd\n0.116469 0.656363 0.201118 Cd\n0.997925 0.315915 0.500561 Cd\n0.772796 0.909661 0.001724 Cd\n0.770830 0.094326 0.001847 Cd\n0.501198 0.813493 0.000797 Cd\n0.201452 0.883496 0.660170 Cd\n0.995463 0.999879 0.407600 Cd\n0.158085 0.301126 0.616449 Cd\n0.338308 0.340911 0.663080 Cd\n0.616449 0.158085 0.301126 Cd\n0.158073 0.501970 0.904398 Cd\n0.000522 0.406559 0.655885 Cd\n0.802529 0.115535 0.660520 Cd\n0.164134 0.697043 0.616982 Cd\n0.000797 0.501198 0.813493 Cd\n0.660261 0.345602 0.656278 Cd\n0.115535 0.660520 0.802529 Cd\n0.909661 0.001724 0.772796 Cd\n0.001847 0.770830 0.094326 Cd\n0.199718 0.880126 0.346033 Cd\n0.839622 0.838729 0.162826 Cd\n0.298423 0.623983 0.841417 Cd\n0.598600 0.999059 0.000642 Cd\n0.499367 0.094072 0.156294 Cd\n0.152627 0.300141 0.385183 Cd\n0.999879 0.407600 0.995463 Cd\n0.883766 0.343272 0.802389 Cd\n0.343272 0.802389 0.883766 Cd\n0.344832 0.800332 0.116384 Cd\n0.657870 0.002603 0.597557 Cd\n0.405805 0.501829 0.754660 Cd\n0.092225 0.997373 0.241941 Cd\n0.999111 0.595610 0.344845 Cd\n0.803117 0.885779 0.660375 Cd\n0.837564 0.697878 0.386838 Cd\n0.754660 0.405805 0.501829 Cd\n0.379995 0.843302 0.298688 Cd\n0.501829 0.754660 0.405805 Cd\n0.588411 0.504916 0.720336 Cd\n0.843302 0.298688 0.379995 Cd\n0.813493 0.000797 0.501198 Cd\n0.386838 0.837564 0.697878 Cd\n0.185603 0.999882 0.501406 Cd\n0.502803 0.097281 0.842233 Cd\n0.880126 0.346033 0.199718 Cd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Cd"
],
"chemical_system": "Al-Ca-Cd",
"density": 6.873568286349558,
"density_atomic": 0.04223420652823254,
"volume": 3977.818309139917,
"volume_molar": 14.258917723420105,
"formula_full": "Ca24 Al8 Cd136",
"formula_reduced": "Ca3AlCd17",
"formula_anonymous": "AB3C17",
"energy": -234.05223058,
"energy_per_atom": -1.3931680391666668,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -234.05223058,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0218951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.646000Z",
"spacegroup": 146
},
{
"id": "mp-1194525",
"created_at": "2022-09-04T14:40:21.695152Z",
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H\n0.076511 0.372858 0.596496 H\n0.301962 0.923188 0.593364 H\n0.076812 0.698038 0.406636 H\n0.301962 0.923188 0.906636 H\n0.076812 0.698038 0.093364 H\n0.698038 0.076812 0.406636 H\n0.923188 0.301962 0.593364 H\n0.698038 0.076812 0.093364 H\n0.923188 0.301962 0.906636 H\n",
"nsites": 168,
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"elements": [
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"density_atomic": 0.08981733981880353,
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"formula_full": "Li6 Mg2 Zn10 B30 H120",
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"updated_at": "2021-11-28T01:36:31.174000Z",
"spacegroup": 63
},
{
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"created_at": "2022-09-04T14:46:59.946688Z",
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"updated_at": "2021-11-28T01:37:48.723000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:42:09.599538Z",
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H\n0.794966 0.186964 0.118297 H\n0.467812 0.575180 0.080028 H\n0.434778 0.498476 0.732915 H\n0.557717 0.778837 0.480513 H\n0.080028 0.467812 0.575180 H\n0.065222 0.767085 0.001524 H\n0.618297 0.686964 0.294966 H\n0.675174 0.927322 0.829762 H\n0.322677 0.118116 0.977405 H\n0.186964 0.118297 0.794966 H\n0.207307 0.138902 0.568707 H\n0.113022 0.386978 0.250000 H\n0.419972 0.924820 0.032188 H\n0.769344 0.821807 0.207498 H\n0.613022 0.750000 0.886978 H\n0.381884 0.177323 0.522595 H\n0.568707 0.207307 0.138902 H\n0.705034 0.381703 0.313036 H\n0.780031 0.577321 0.118621 H\n0.431293 0.792693 0.861098 H\n0.381703 0.313036 0.705034 H\n0.175174 0.329762 0.427322 H\n0.721163 0.942283 0.019487 H\n0.205034 0.813036 0.881703 H\n0.022595 0.677323 0.881884 H\n0.707498 0.321807 0.269344 H\n0.498476 0.732915 0.434778 H\n0.618621 0.077321 0.280031 H\n0.294966 0.618297 0.686964 H\n0.068707 0.638902 0.707307 H\n0.922679 0.719969 0.381379 H\n0.813036 0.881703 0.205034 H\n0.057717 0.980513 0.278837 H\n0.381379 0.922679 0.719969 H\n0.269344 0.707498 0.321807 H\n0.230656 0.178193 0.792502 H\n0.480513 0.557717 0.778837 H\n0.386978 0.250000 0.113022 H\n0.732915 0.434778 0.498476 H\n0.519487 0.442283 0.221163 H\n0.767085 0.001524 0.065222 H\n0.919972 0.532188 0.424820 H\n0.565222 0.501524 0.267085 H\n0.678193 0.730656 0.292502 H\n0.824826 0.670238 0.572678 H\n0.118621 0.780031 0.577321 H\n0.719969 0.381379 0.922679 H\n0.118297 0.794966 0.186964 H\n0.072678 0.170238 0.324826 H\n0.361098 0.292693 0.931293 H\n0.638902 0.707307 0.068707 H\n0.267085 0.565222 0.501524 H\n0.881379 0.219969 0.422679 H\n0.170238 0.324826 0.072678 H\n0.861098 0.431293 0.792693 H\n0.532188 0.424820 0.919972 H\n0.778837 0.480513 0.557717 H\n0.522595 0.381884 0.177323 H\n0.424820 0.919972 0.532188 H\n0.927422 0.211637 0.507867 C\n0.314602 0.579370 0.760970 C\n0.427422 0.007867 0.711637 C\n0.372209 0.040602 0.953712 C\n0.814602 0.260970 0.079370 C\n0.257402 0.544002 0.121079 C\n0.955998 0.242598 0.378921 C\n0.260970 0.079370 0.814602 C\n0.711637 0.427422 0.007867 C\n0.992133 0.288363 0.572578 C\n0.288363 0.572578 0.992133 C\n0.455998 0.878921 0.742598 C\n0.544002 0.121079 0.257402 C\n0.953712 0.372209 0.040602 C\n0.378921 0.955998 0.242598 C\n0.872209 0.453712 0.540602 C\n0.788363 0.492133 0.072578 C\n0.959398 0.046288 0.627791 C\n0.878921 0.742598 0.455998 C\n0.239030 0.685398 0.420630 C\n0.211637 0.507867 0.927422 C\n0.760970 0.314602 0.579370 C\n0.540602 0.872209 0.453712 C\n0.046288 0.627791 0.959398 C\n0.459398 0.127791 0.546288 C\n0.579370 0.760970 0.314602 C\n0.546288 0.459398 0.127791 C\n0.044002 0.757402 0.621079 C\n0.185398 0.739030 0.920630 C\n0.127791 0.546288 0.459398 C\n0.685398 0.420630 0.239030 C\n0.007867 0.711637 0.427422 C\n0.920630 0.185398 0.739030 C\n0.742598 0.455998 0.878921 C\n0.621079 0.044002 0.757402 C\n0.507867 0.927422 0.211637 C\n0.453712 0.540602 0.872209 C\n0.739030 0.920630 0.185398 C\n0.627791 0.959398 0.046288 C\n0.420630 0.239030 0.685398 C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ga",
"H",
"C"
],
"chemical_system": "C-Ga-H",
"density": 1.1465002379921703,
"density_atomic": 0.10452171674514728,
"volume": 1607.3214756855768,
"volume_molar": 5.761616769731822,
"formula_full": "Ga6 H114 C48",
"formula_reduced": "GaH19C8",
"formula_anonymous": "AB8C19",
"energy": -868.6775018,
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"band_gap": 3.4711,
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"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
},
{
"id": "mp-735129",
"created_at": "2022-09-04T14:42:09.333546Z",
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P\n0.900043 0.793087 0.787515 P\n0.400043 0.706913 0.212485 P\n0.099957 0.293087 0.712485 P\n0.599957 0.206913 0.287515 P\n0.793113 0.773332 0.602313 O\n0.293113 0.726668 0.397687 O\n0.206887 0.273332 0.897687 O\n0.706887 0.226668 0.102313 O\n0.900351 0.625418 0.597057 O\n0.400351 0.874582 0.402943 O\n0.099649 0.125418 0.902943 O\n0.599649 0.374582 0.097057 O\n0.713525 0.577630 0.672667 O\n0.213525 0.922370 0.327333 O\n0.286475 0.077630 0.827333 O\n0.786475 0.422370 0.172667 O\n0.575134 0.699424 0.715225 O\n0.075134 0.800576 0.284775 O\n0.424866 0.199424 0.784775 O\n0.924866 0.300576 0.215225 O\n0.784563 0.720389 0.782697 O\n0.284563 0.779611 0.217303 O\n0.215437 0.220389 0.717303 O\n0.715437 0.279611 0.282697 O\n0.926608 0.813385 0.704463 O\n0.426608 0.686615 0.295537 O\n0.073392 0.313385 0.795537 O\n0.573392 0.186615 0.204463 O\n0.940852 0.909481 0.599527 O\n0.440852 0.590519 0.400473 O\n0.059148 0.409481 0.900473 O\n0.559148 0.090519 0.099527 O\n0.720238 0.894554 0.673118 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O\n0.412667 0.146464 0.663123 O\n0.912667 0.353536 0.336877 O\n0.842997 0.875339 0.814409 O\n0.342997 0.624661 0.185591 O\n0.157003 0.375339 0.685591 O\n0.657003 0.124661 0.314409 O\n0.022449 0.752065 0.811495 O\n0.522449 0.747935 0.188505 O\n0.977551 0.252065 0.688505 O\n0.477551 0.247935 0.311495 O\n0.963179 0.582474 0.915165 O\n0.463179 0.917526 0.084835 O\n0.036821 0.082474 0.584835 O\n0.536821 0.417526 0.415165 O\n0.342819 0.520151 0.532663 O\n0.842819 0.979849 0.467337 O\n0.657181 0.020151 0.967337 O\n0.157181 0.479849 0.032663 O\n0.340148 0.920184 0.617549 O\n0.840148 0.579816 0.382451 O\n0.659852 0.420184 0.882451 O\n0.159852 0.079816 0.117549 O\n0.329391 0.887270 0.751007 O\n0.829391 0.612730 0.248993 O\n0.670609 0.387270 0.748993 O\n0.170609 0.112730 0.251007 O\n0.286746 0.483572 0.825593 O\n0.786746 0.016428 0.174407 O\n0.713254 0.983572 0.674407 O\n0.213254 0.516428 0.325593 O\n0.634652 0.953494 0.935365 O\n0.134652 0.546506 0.064635 O\n0.365348 0.453494 0.564635 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O\n0.712205 0.759056 0.955513 O\n0.212205 0.740944 0.044487 O\n0.287795 0.259056 0.544487 O\n0.787795 0.240944 0.455513 O\n0.275305 0.817713 0.758799 O\n0.775305 0.682287 0.241201 O\n0.724695 0.317713 0.741201 O\n0.224695 0.182287 0.258799 O\n",
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"elements": [
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"density": 2.289260649877245,
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"formula_full": "Yb8 P24 O136",
"formula_reduced": "YbP3O17",
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"energy": -1029.96498847,
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"updated_at": "2021-11-28T01:35:38.365000Z",
"spacegroup": 19
},
{
"id": "mp-1205072",
"created_at": "2022-09-04T14:39:41.628668Z",
"structure_string": "K2 Na6 Al24 Si24 H16 O96\n1.0\n0.000022 -9.003010 -0.000055\n-10.360489 -0.000027 0.758976\n0.031469 0.000121 -19.624193\nK Na Al Si H O\n2 6 24 24 16 96\ndirect\n0.603491 0.750008 0.249991 K\n0.396503 0.250007 0.749989 K\n0.878630 0.001505 0.749359 Na\n0.121371 0.998518 0.250631 Na\n0.423370 0.749999 0.749989 Na\n0.878622 0.498516 0.750631 Na\n0.121372 0.501503 0.249361 Na\n0.576626 0.250001 0.249990 Na\n0.415661 0.627141 0.000967 Al\n0.415685 0.872858 0.499016 Al\n0.584885 0.873938 0.999222 Al\n0.584910 0.626069 0.500762 Al\n0.741309 0.773947 0.859196 Al\n0.914334 0.875801 0.998265 Al\n0.741330 0.726062 0.640783 Al\n0.914359 0.624224 0.501709 Al\n0.259447 0.727476 0.140520 Al\n0.085697 0.624917 0.000977 Al\n0.259468 0.772531 0.359459 Al\n0.085737 0.875106 0.498998 Al\n0.415081 0.126070 0.000762 Al\n0.415107 0.373936 0.499223 Al\n0.584309 0.372858 0.999015 Al\n0.584335 0.127141 0.500969 Al\n0.740528 0.272529 0.859458 Al\n0.914254 0.375109 0.998996 Al\n0.740547 0.227474 0.640521 Al\n0.914291 0.124914 0.500976 Al\n0.258664 0.226062 0.140783 Al\n0.085632 0.124226 0.001708 Al\n0.258687 0.273947 0.359198 Al\n0.085657 0.375800 0.498268 Al\n0.243608 0.533326 0.860789 Si\n0.571153 0.515999 0.859609 Si\n0.243627 0.966689 0.639187 Si\n0.571173 0.984002 0.640377 Si\n0.757032 0.969911 0.138606 Si\n0.429352 0.986764 0.140534 Si\n0.757051 0.530103 0.361374 Si\n0.429375 0.513243 0.359449 Si\n0.069821 0.776701 0.858953 Si\n0.069837 0.723315 0.641023 Si\n0.929507 0.723175 0.139566 Si\n0.929527 0.776835 0.360407 Si\n0.242945 0.030105 0.861376 Si\n0.570622 0.013241 0.859449 Si\n0.242959 0.469911 0.638605 Si\n0.570640 0.486761 0.640535 Si\n0.756364 0.466689 0.139186 Si\n0.428820 0.484006 0.140375 Si\n0.756387 0.033324 0.360790 Si\n0.428842 0.016001 0.359611 Si\n0.070469 0.276838 0.860407 Si\n0.070483 0.223175 0.639567 Si\n0.930153 0.223314 0.141021 Si\n0.930176 0.276699 0.358954 Si\n0.854616 0.563886 0.929168 H\n0.854681 0.936158 0.570823 H\n0.148298 0.932265 0.067293 H\n0.148318 0.567759 0.432669 H\n0.342275 0.821976 0.943974 H\n0.342300 0.678022 0.556004 H\n0.659361 0.678149 0.055255 H\n0.659398 0.821859 0.444745 H\n0.851677 0.067755 0.932661 H\n0.851698 0.432267 0.567301 H\n0.145311 0.436162 0.070823 H\n0.145376 0.063883 0.429164 H\n0.340591 0.321860 0.944746 H\n0.340627 0.178142 0.555247 H\n0.657690 0.178021 0.056000 H\n0.657713 0.321977 0.443975 H\n0.603807 0.868890 0.824323 O\n0.704050 0.610522 0.837141 O\n0.408062 0.560648 0.827795 O\n0.940739 0.524602 0.949127 O\n0.248930 0.558024 0.943627 O\n0.552303 0.520183 0.943673 O\n0.603838 0.631109 0.675662 O\n0.704067 0.889485 0.662850 O\n0.408073 0.939365 0.672186 O\n0.940798 0.975434 0.550848 O\n0.248965 0.941987 0.556347 O\n0.552329 0.979817 0.556313 O\n0.392671 0.627698 0.174423 O\n0.298417 0.890831 0.163517 O\n0.592905 0.945033 0.170965 O\n0.059979 0.973653 0.050750 O\n0.752234 0.945482 0.055772 O\n0.446723 0.980597 0.056366 O\n0.392694 0.872312 0.325560 O\n0.298438 0.609173 0.336468 O\n0.592919 0.554979 0.329017 O\n0.060003 0.526372 0.449226 O\n0.752261 0.554535 0.444209 O\n0.446751 0.519410 0.443619 O\n0.127174 0.632400 0.826803 O\n0.197986 0.880363 0.836908 O\n0.914818 0.812761 0.823699 O\n0.434458 0.775789 0.949766 O\n0.749608 0.812395 0.947886 O\n0.055829 0.771581 0.942503 O\n0.127183 0.867619 0.673170 O\n0.198004 0.619658 0.663072 O\n0.914841 0.687248 0.676279 O\n0.434476 0.724212 0.550219 O\n0.749632 0.687618 0.552094 O\n0.055848 0.728439 0.557472 O\n0.869644 0.866748 0.172182 O\n0.803749 0.616882 0.161365 O\n0.084702 0.690119 0.175451 O\n0.567202 0.724910 0.050583 O\n0.250259 0.689612 0.051700 O\n0.942890 0.728788 0.056151 O\n0.869659 0.633263 0.327795 O\n0.803778 0.883135 0.338603 O\n0.084725 0.809877 0.324523 O\n0.567234 0.775096 0.449408 O\n0.250286 0.810393 0.448279 O\n0.942915 0.771240 0.443823 O\n0.607303 0.372312 0.825559 O\n0.701560 0.109170 0.836470 O\n0.407076 0.054981 0.829018 O\n0.939991 0.026370 0.949226 O\n0.247734 0.054537 0.944207 O\n0.553242 0.019409 0.943618 O\n0.607327 0.127696 0.674425 O\n0.701573 0.390829 0.663516 O\n0.407088 0.445032 0.670966 O\n0.940014 0.473653 0.550752 O\n0.247758 0.445483 0.555773 O\n0.553269 0.480594 0.556365 O\n0.396158 0.131111 0.175661 O\n0.295927 0.389484 0.162849 O\n0.591918 0.439363 0.172183 O\n0.059190 0.475439 0.050847 O\n0.751027 0.441986 0.056347 O\n0.447665 0.479816 0.056311 O\n0.396186 0.368892 0.324325 O\n0.295942 0.110521 0.337143 O\n0.591933 0.060649 0.327797 O\n0.059248 0.024598 0.449129 O\n0.751063 0.058023 0.443628 O\n0.447698 0.020184 0.443674 O\n0.130335 0.133267 0.827796 O\n0.196217 0.383133 0.838601 O\n0.915269 0.309875 0.824521 O\n0.432753 0.275098 0.949407 O\n0.749707 0.310395 0.948277 O\n0.057079 0.271240 0.943823 O\n0.130347 0.366750 0.672183 O\n0.196244 0.116882 0.661366 O\n0.915293 0.190117 0.675453 O\n0.432786 0.224908 0.550581 O\n0.749733 0.189610 0.551700 O\n0.057100 0.228787 0.556152 O\n0.872808 0.367618 0.173169 O\n0.801990 0.119657 0.163072 O\n0.085154 0.187248 0.176278 O\n0.565519 0.224211 0.050218 O\n0.250359 0.187621 0.052094 O\n0.944143 0.228441 0.057472 O\n0.872824 0.132398 0.326805 O\n0.802012 0.380362 0.336908 O\n0.085179 0.312760 0.323701 O\n0.565539 0.275794 0.449765 O\n0.250382 0.312394 0.447888 O\n0.944161 0.271582 0.442504 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
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"Na",
"Al",
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"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.8033195348858344,
"density_atomic": 0.09179108634897076,
"volume": 1830.2430735082346,
"volume_molar": 6.560703222429534,
"formula_full": "K2 Na6 Al24 Si24 H16 O96",
"formula_reduced": "KNa3Al12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1261.47442791,
"energy_per_atom": -7.508776356607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1195.52242791,
"band_gap": 4.6937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.184000Z",
"spacegroup": 13
},
{
"id": "mp-651406",
"created_at": "2022-09-04T14:46:53.609035Z",
"structure_string": "Mn8 In8 Fe8 C72 O72\n1.0\n12.461670 0.015440 -5.013496\n-2.021167 12.299280 -5.032689\n0.006315 -0.020589 17.920974\nMn In Fe C O\n8 8 8 72 72\ndirect\n0.839077 0.184521 0.062983 Mn\n0.879024 0.338876 0.562096 Mn\n0.122895 0.662641 0.437719 Mn\n0.224462 0.378409 0.062000 Mn\n0.316250 0.275072 0.436748 Mn\n0.161158 0.815367 0.937046 Mn\n0.773664 0.620676 0.936481 Mn\n0.682609 0.725669 0.562246 Mn\n0.265639 0.082927 0.438329 In\n0.738699 0.917928 0.564035 In\n0.824778 0.147296 0.562628 In\n0.353308 0.762394 0.937026 In\n0.646501 0.237336 0.062020 In\n0.416827 0.325719 0.062695 In\n0.583064 0.672710 0.938038 In\n0.174596 0.854685 0.437585 In\n0.398509 0.647438 0.797613 Fe\n0.149791 0.897860 0.296823 Fe\n0.289704 0.039248 0.578810 Fe\n0.462637 0.211278 0.921378 Fe\n0.601199 0.351568 0.202412 Fe\n0.711180 0.961623 0.422373 Fe\n0.538122 0.788842 0.077593 Fe\n0.852528 0.102802 0.703734 Fe\n0.895276 0.322687 0.151038 C\n0.716789 0.134122 0.680187 C\n0.787982 0.570474 0.023159 C\n0.526157 0.343351 0.945743 C\n0.744976 0.670889 0.848490 C\n0.078971 0.764770 0.220093 C\n0.692673 0.486737 0.850950 C\n0.265818 0.639841 0.719898 C\n0.177465 0.245487 0.349818 C\n0.734514 0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 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C\n0.635088 0.828720 0.348294 C\n0.454905 0.577661 0.720646 C\n0.365549 0.172597 0.651521 C\n0.948755 0.870635 0.942432 O\n0.611826 0.972497 0.047382 O\n0.566904 0.427395 0.956209 O\n0.933170 0.408696 0.206766 O\n0.372530 0.843487 0.332924 O\n0.859425 0.849873 0.073801 O\n0.179813 0.632797 0.667083 O\n0.725892 0.960687 0.925095 O\n0.512200 0.130475 0.170135 O\n0.007006 0.427517 0.057363 O\n0.393560 0.144215 0.296311 O\n0.435838 0.574480 0.047802 O\n0.903081 0.652239 0.300347 O\n0.539307 0.301788 0.576084 O\n0.527424 0.063911 0.454910 O\n0.272611 0.301429 0.207559 O\n0.353732 0.595107 0.203180 O\n0.033408 0.678415 0.167812 O\n0.962107 0.223862 0.422151 O\n0.243397 0.216562 0.800853 O\n0.091484 0.228965 0.294456 O\n0.926411 0.890158 0.456502 O\n0.486003 0.869081 0.829869 O\n0.142688 0.148784 0.924893 O\n0.928092 0.552081 0.558073 O\n0.274402 0.038742 0.075448 O\n0.651335 0.281044 0.422432 O\n0.064608 0.592577 0.790977 O\n0.487554 0.533293 0.666966 O\n0.460439 0.701305 0.422268 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O\n0.868345 0.012725 0.833667 O\n0.218157 0.728438 0.077645 O\n0.558672 0.086248 0.797664 O\n0.346688 0.459460 0.832818 O\n0.659277 0.540463 0.170674 O\n0.509681 0.465409 0.331566 O\n0.135171 0.992890 0.170060 O\n0.040828 0.013850 0.669827 O\n0.445356 0.917743 0.202250 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
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"In",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-In-Mn-O",
"density": 2.310769893636467,
"density_atomic": 0.06117570455022403,
"volume": 2746.188233305517,
"volume_molar": 9.844007199060442,
"formula_full": "Mn8 In8 Fe8 C72 O72",
"formula_reduced": "MnInFe(CO)9",
"formula_anonymous": "ABCD9E9",
"energy": -1299.22660883,
"energy_per_atom": -7.7334917192261905,
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"formation_energy": null,
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"energy_uncorrected": -1218.37060883,
"band_gap": 2.1518,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.135000Z",
"spacegroup": 2
}
]
}