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{
"id": "mp-1208506",
"created_at": "2022-09-04T14:43:19.472184Z",
"structure_string": "Th2 Cl6 O16\n1.0\n6.091458 0.000000 0.000000\n-2.069533 7.490355 0.000000\n-2.220997 -1.467923 8.938090\nTh Cl O\n2 6 16\ndirect\n0.372275 0.320400 0.351085 Th\n0.627725 0.679600 0.648915 Th\n0.717436 0.428649 0.022340 Cl\n0.282564 0.571351 0.977660 Cl\n0.281008 0.014263 0.724464 Cl\n0.718992 0.985737 0.275536 Cl\n0.091166 0.662758 0.390065 Cl\n0.908834 0.337242 0.609935 Cl\n0.995537 0.082002 0.313718 O\n0.004463 0.917998 0.686282 O\n0.140504 0.180669 0.019795 O\n0.859496 0.819331 0.980205 O\n0.568222 0.118993 0.235466 O\n0.431778 0.881007 0.764534 O\n0.346663 0.433923 0.568962 O\n0.653337 0.566077 0.431038 O\n0.050630 0.818248 0.063849 O\n0.949370 0.181752 0.936151 O\n0.646152 0.213443 0.556543 O\n0.353848 0.786557 0.443457 O\n0.068336 0.478459 0.291900 O\n0.931664 0.521541 0.708100 O\n0.429997 0.547433 0.135907 O\n0.570003 0.452567 0.864093 O\n",
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"formula_full": "Th2 Cl6 O16",
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"formula_anonymous": "AB3C8",
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{
"id": "mp-703591",
"created_at": "2022-09-04T14:43:19.480950Z",
"structure_string": "Ba5 B20 H4 O38\n1.0\n6.796878 0.000000 0.000000\n0.000000 9.631739 0.000000\n0.000000 1.022983 11.776602\nBa B H O\n5 20 4 38\ndirect\n0.993888 0.000000 0.000000 Ba\n0.233259 0.615767 0.301999 Ba\n0.233259 0.384233 0.698001 Ba\n0.747335 0.381447 0.175592 Ba\n0.747335 0.618553 0.824408 Ba\n0.730066 0.714908 0.142645 B\n0.730066 0.285092 0.857355 B\n0.060103 0.635578 0.034069 B\n0.060103 0.364422 0.965931 B\n0.217071 0.045750 0.309834 B\n0.217071 0.954250 0.690166 B\n0.718828 0.930281 0.245155 B\n0.718828 0.069719 0.754845 B\n0.422916 0.678590 0.007780 B\n0.422916 0.321410 0.992220 B\n0.693834 0.703350 0.357162 B\n0.693834 0.296650 0.642838 B\n0.925769 0.342302 0.483638 B\n0.925769 0.657698 0.516362 B\n0.195538 0.242496 0.154621 B\n0.195538 0.757504 0.845379 B\n0.226874 0.287008 0.360774 B\n0.226874 0.712992 0.639226 B\n0.573070 0.329592 0.445338 B\n0.573070 0.670408 0.554662 B\n0.231280 0.888228 0.426141 H\n0.231280 0.111772 0.573859 H\n0.731153 0.103775 0.318357 H\n0.731153 0.896225 0.681643 H\n0.721880 0.870586 0.143465 O\n0.721880 0.129414 0.856535 O\n0.219384 0.902560 0.343448 O\n0.219384 0.097440 0.656552 O\n0.270029 0.634254 0.077248 O\n0.270029 0.365746 0.922752 O\n0.198750 0.090001 0.196787 O\n0.198750 0.909999 0.803213 O\n0.643746 0.648609 0.249705 O\n0.643746 0.351391 0.750295 O\n0.771494 0.313659 0.409660 O\n0.771494 0.686341 0.590340 O\n0.045234 0.258643 0.064472 O\n0.045234 0.741357 0.935528 O\n0.992675 0.500000 0.000000 O\n0.938855 0.672282 0.132134 O\n0.938855 0.327718 0.867866 O\n0.229326 0.136664 0.392992 O\n0.229326 0.863336 0.607008 O\n0.730240 0.076438 0.241011 O\n0.730240 0.923562 0.758989 O\n0.713838 0.855460 0.347379 O\n0.713838 0.144540 0.652621 O\n0.617624 0.670463 0.043472 O\n0.617624 0.329537 0.956528 O\n0.392708 0.281730 0.105855 O\n0.392708 0.718270 0.894145 O\n0.533877 0.665283 0.442413 O\n0.533877 0.334717 0.557587 O\n0.880500 0.639089 0.405758 O\n0.880500 0.360911 0.594242 O\n0.117671 0.356906 0.449704 O\n0.117671 0.643094 0.550296 O\n0.143246 0.326092 0.249186 O\n0.143246 0.673908 0.750814 O\n0.437299 0.342323 0.359825 O\n0.437299 0.657677 0.640175 O\n0.403243 0.000000 0.000000 O\n",
"nsites": 67,
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"elements": [
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"B",
"H",
"O"
],
"chemical_system": "B-Ba-H-O",
"density": 3.262785718495816,
"density_atomic": 0.08690417167957554,
"volume": 770.9641402145317,
"volume_molar": 6.929633691469085,
"formula_full": "Ba5 B20 H4 O38",
"formula_reduced": "Ba5B20(H2O19)2",
"formula_anonymous": "A4B5C20D38",
"energy": -532.12394914,
"energy_per_atom": -7.942148494626866,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:11.615000Z",
"spacegroup": 3
},
{
"id": "mp-755765",
"created_at": "2022-09-04T14:43:19.484441Z",
"structure_string": "Fe8 O2 F14\n1.0\n9.579708 0.000000 0.000000\n0.000000 5.762609 0.000000\n0.000000 2.178474 5.353787\nFe O F\n8 2 14\ndirect\n0.135399 0.985192 0.005643 Fe\n0.620708 0.002589 0.995651 Fe\n0.864601 0.985192 0.505643 Fe\n0.866107 0.508942 0.970768 Fe\n0.379292 0.002589 0.495651 Fe\n0.370528 0.506292 0.011227 Fe\n0.629472 0.506292 0.511227 Fe\n0.133893 0.508942 0.470768 Fe\n0.777887 0.640968 0.667476 O\n0.222113 0.640968 0.167476 O\n0.970311 0.833119 0.868550 F\n0.471871 0.845294 0.852510 F\n0.269614 0.646342 0.657867 F\n0.520469 0.354893 0.850651 F\n0.029689 0.833119 0.368550 F\n0.030056 0.349718 0.838187 F\n0.528129 0.845294 0.352510 F\n0.730386 0.646342 0.157867 F\n0.720064 0.160269 0.649420 F\n0.220873 0.166383 0.632048 F\n0.969944 0.349718 0.338187 F\n0.479531 0.354893 0.350651 F\n0.779127 0.166383 0.132048 F\n0.279936 0.160269 0.149420 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.1842650914174,
"density_atomic": 0.08120424413437644,
"volume": 295.55105469961524,
"volume_molar": 7.416041888198094,
"formula_full": "Fe8 O2 F14",
"formula_reduced": "Fe4OF7",
"formula_anonymous": "AB4C7",
"energy": -162.12862596999997,
"energy_per_atom": -6.755359415416666,
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"updated_at": "2021-11-28T01:36:07.372000Z",
"spacegroup": 7
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{
"id": "mp-1020125",
"created_at": "2022-09-04T14:43:19.486281Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.331131 0.000000 0.000000\n0.000000 8.920940 0.000000\n0.000000 0.000000 18.707792\nMg Si O\n16 16 48\ndirect\n0.097205 0.101350 0.686572 Mg\n0.902795 0.898650 0.186572 Mg\n0.402795 0.101350 0.186572 Mg\n0.597205 0.898650 0.686572 Mg\n0.095092 0.743413 0.688697 Mg\n0.904908 0.256587 0.188697 Mg\n0.404908 0.743413 0.188697 Mg\n0.595092 0.256587 0.688697 Mg\n0.964837 0.400134 0.938145 Mg\n0.035163 0.599866 0.438145 Mg\n0.535163 0.400134 0.438145 Mg\n0.464837 0.599866 0.938145 Mg\n0.465580 0.241041 0.936764 Mg\n0.534420 0.758959 0.436764 Mg\n0.034420 0.241041 0.436764 Mg\n0.965580 0.758959 0.936764 Mg\n0.569533 0.911424 0.039379 Si\n0.430467 0.088576 0.539379 Si\n0.930467 0.911424 0.539379 Si\n0.069533 0.088576 0.039379 Si\n0.623539 0.411973 0.083868 Si\n0.376461 0.588027 0.583868 Si\n0.876461 0.411973 0.583868 Si\n0.123539 0.588027 0.083868 Si\n0.768394 0.089182 0.835022 Si\n0.231606 0.910818 0.335022 Si\n0.731606 0.089182 0.335022 Si\n0.268394 0.910818 0.835022 Si\n0.299762 0.410935 0.791492 Si\n0.700238 0.589065 0.291492 Si\n0.200238 0.410935 0.291492 Si\n0.799762 0.589065 0.791492 Si\n0.573474 0.907819 0.127117 O\n0.426526 0.092181 0.627117 O\n0.926526 0.907819 0.627117 O\n0.073474 0.092181 0.127117 O\n0.651877 0.761522 0.996989 O\n0.348123 0.238478 0.496989 O\n0.848123 0.761522 0.496989 O\n0.151877 0.238478 0.996989 O\n0.780209 0.040286 0.013114 O\n0.219791 0.959714 0.513114 O\n0.719791 0.040286 0.513114 O\n0.280209 0.959714 0.013114 O\n0.627248 0.408818 0.996568 O\n0.372752 0.591182 0.496568 O\n0.872752 0.408818 0.496568 O\n0.127248 0.591182 0.996568 O\n0.413655 0.538661 0.110501 O\n0.586345 0.461339 0.610501 O\n0.086345 0.538661 0.610501 O\n0.913655 0.461339 0.110501 O\n0.089110 0.740130 0.128457 O\n0.910890 0.259870 0.628457 O\n0.410890 0.740130 0.628457 O\n0.589110 0.259870 0.128457 O\n0.771730 0.089279 0.747781 O\n0.228270 0.910721 0.247781 O\n0.728270 0.089279 0.247781 O\n0.271730 0.910721 0.747781 O\n0.285292 0.752968 0.875923 O\n0.714708 0.247032 0.375923 O\n0.214708 0.752968 0.375923 O\n0.785292 0.247032 0.875923 O\n0.486648 0.030088 0.864887 O\n0.513352 0.969912 0.364887 O\n0.013352 0.030088 0.364887 O\n0.986648 0.969912 0.864887 O\n0.293247 0.408277 0.878602 O\n0.706753 0.591723 0.378602 O\n0.206753 0.408277 0.378602 O\n0.793247 0.591723 0.878602 O\n0.278724 0.255111 0.748810 O\n0.721276 0.744889 0.248810 O\n0.221276 0.255111 0.248810 O\n0.778724 0.744889 0.748810 O\n0.583191 0.468200 0.763312 O\n0.416809 0.531800 0.263312 O\n0.916809 0.468200 0.263312 O\n0.083191 0.531800 0.763312 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 2.9977913695174427,
"density_atomic": 0.08991610411623015,
"volume": 889.7182633334282,
"volume_molar": 6.697510773170815,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -607.9847983,
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"spacegroup": 29
},
{
"id": "mp-1219606",
"created_at": "2022-09-04T14:43:19.486895Z",
"structure_string": "Rb2 Sb2 Mo2 O12\n1.0\n-3.631219 3.799724 5.146456\n3.631219 -3.799724 5.146456\n3.631219 3.799724 -5.146456\nRb Sb Mo O\n2 2 2 12\ndirect\n0.103395 0.888152 0.715243 Rb\n0.827092 0.111848 0.215243 Rb\n0.503652 0.000000 0.503652 Sb\n0.503652 0.500000 0.003652 Sb\n0.461530 0.489737 0.471793 Mo\n0.982056 0.510263 0.971793 Mo\n0.817782 0.567109 0.750673 O\n0.426941 0.172187 0.754754 O\n0.440182 0.189446 0.374983 O\n0.821852 0.566727 0.131041 O\n0.821852 0.190811 0.755125 O\n0.440182 0.565198 0.750736 O\n0.183564 0.432891 0.250673 O\n0.582567 0.827813 0.254754 O\n0.564314 0.809189 0.631041 O\n0.185538 0.434802 0.874983 O\n0.185538 0.810554 0.250736 O\n0.564314 0.433273 0.255125 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.667216285725268,
"density_atomic": 0.06337234174744001,
"volume": 284.03558245860665,
"volume_molar": 9.50279032452398,
"formula_full": "Rb2 Sb2 Mo2 O12",
"formula_reduced": "RbSbMoO6",
"formula_anonymous": "ABCD6",
"energy": -128.00346405,
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"spacegroup": 46
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{
"id": "mp-1246666",
"created_at": "2022-09-04T14:43:19.507217Z",
"structure_string": "Sr16 Cr4 N16\n1.0\n11.848994 0.000000 0.000000\n0.000000 5.258947 0.000000\n0.000000 0.000000 11.668869\nSr Cr N\n16 4 16\ndirect\n0.554101 0.250000 0.890104 Sr\n0.054101 0.250000 0.609896 Sr\n0.445899 0.750000 0.109896 Sr\n0.945899 0.750000 0.390104 Sr\n0.723710 0.250000 0.525023 Sr\n0.223710 0.250000 0.974977 Sr\n0.276290 0.750000 0.474977 Sr\n0.776290 0.750000 0.025023 Sr\n0.865262 0.250000 0.836026 Sr\n0.365262 0.250000 0.663974 Sr\n0.134738 0.750000 0.163974 Sr\n0.634738 0.750000 0.336026 Sr\n0.909215 0.250000 0.186055 Sr\n0.409215 0.250000 0.313945 Sr\n0.090785 0.750000 0.813945 Sr\n0.590785 0.750000 0.686055 Sr\n0.636132 0.250000 0.147583 Cr\n0.136132 0.250000 0.352417 Cr\n0.363868 0.750000 0.852417 Cr\n0.863868 0.750000 0.647583 Cr\n0.496758 0.250000 0.109730 N\n0.996758 0.250000 0.390270 N\n0.503242 0.750000 0.890270 N\n0.003242 0.750000 0.609730 N\n0.733707 0.250000 0.034194 N\n0.233707 0.250000 0.465806 N\n0.266293 0.750000 0.965806 N\n0.766293 0.750000 0.534194 N\n0.673185 0.250000 0.291454 N\n0.173185 0.250000 0.208546 N\n0.326815 0.750000 0.708546 N\n0.826815 0.750000 0.791454 N\n0.069950 0.250000 0.831890 N\n0.569950 0.250000 0.668110 N\n0.930050 0.750000 0.168110 N\n0.430050 0.750000 0.331890 N\n",
"nsites": 36,
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"elements": [
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"Cr",
"N"
],
"chemical_system": "Cr-N-Sr",
"density": 4.188342009547234,
"density_atomic": 0.04951006117324022,
"volume": 727.1249347487719,
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"formula_full": "Sr16 Cr4 N16",
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"energy": -231.53841655,
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"spacegroup": 62
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{
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