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{
"id": "mp-1048335",
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{
"id": "mp-604071",
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"structure_string": "K16 Fe8 P8 H40 C16 O80\n1.0\n10.485413 0.000000 0.000000\n0.000000 11.915508 0.000000\n0.000000 0.000000 15.768272\nK Fe P H C O\n16 8 8 40 16 80\ndirect\n0.800390 0.167535 0.131159 K\n0.172011 0.332687 0.884553 K\n0.300390 0.832465 0.368841 K\n0.827989 0.667313 0.115447 K\n0.672011 0.167313 0.884553 K\n0.327989 0.832687 0.115447 K\n0.327989 0.332687 0.384553 K\n0.800390 0.667535 0.368841 K\n0.699610 0.667535 0.868841 K\n0.300390 0.332465 0.131159 K\n0.827989 0.167313 0.384553 K\n0.172011 0.832687 0.615447 K\n0.672011 0.667313 0.615447 K\n0.699610 0.167535 0.631159 K\n0.199610 0.832465 0.868841 K\n0.199610 0.332465 0.631159 K\n0.395832 0.082818 0.738675 Fe\n0.604168 0.917182 0.261325 Fe\n0.395832 0.582818 0.761325 Fe\n0.104168 0.082818 0.238675 Fe\n0.104168 0.582818 0.261325 Fe\n0.604168 0.417182 0.238675 Fe\n0.895832 0.417182 0.738675 Fe\n0.895832 0.917182 0.761325 Fe\n0.155464 0.094104 0.023198 P\n0.844536 0.905896 0.976802 P\n0.655464 0.405896 0.023198 P\n0.844536 0.405896 0.523198 P\n0.344536 0.594104 0.976802 P\n0.344536 0.094104 0.523198 P\n0.155464 0.594104 0.476802 P\n0.655464 0.905896 0.476802 P\n0.433586 0.646171 0.457967 H\n0.532767 0.598319 0.040299 H\n0.967233 0.098319 0.959701 H\n0.455787 0.277075 0.582427 H\n0.566414 0.853829 0.957967 H\n0.032767 0.401681 0.459701 H\n0.467233 0.401681 0.959701 H\n0.933176 0.018091 0.603803 H\n0.643855 0.903998 0.082041 H\n0.143855 0.096002 0.417959 H\n0.967233 0.598319 0.540299 H\n0.433176 0.481909 0.603803 H\n0.433586 0.146171 0.042033 H\n0.544213 0.222925 0.082427 H\n0.143855 0.596002 0.082041 H\n0.044213 0.777075 0.417573 H\n0.032767 0.901681 0.040299 H\n0.433176 0.981909 0.896197 H\n0.066414 0.146171 0.542033 H\n0.955787 0.722925 0.917573 H\n0.933176 0.518091 0.896197 H\n0.566824 0.518091 0.396197 H\n0.955787 0.222925 0.582427 H\n0.566824 0.018091 0.103803 H\n0.044213 0.277075 0.082427 H\n0.544213 0.722925 0.417573 H\n0.356145 0.596002 0.582041 H\n0.856145 0.403998 0.917959 H\n0.356145 0.096002 0.917959 H\n0.455787 0.777075 0.917573 H\n0.856145 0.903998 0.582041 H\n0.066824 0.981909 0.396197 H\n0.933586 0.853829 0.457967 H\n0.566414 0.353829 0.542033 H\n0.933586 0.353829 0.042033 H\n0.643855 0.403998 0.417959 H\n0.066824 0.481909 0.103803 H\n0.066414 0.646171 0.957967 H\n0.532767 0.098319 0.459701 H\n0.467233 0.901681 0.540299 H\n0.102727 0.086481 0.759482 C\n0.897273 0.413519 0.259482 C\n0.977399 0.155797 0.765263 C\n0.102727 0.586480 0.740518 C\n0.602727 0.413519 0.759482 C\n0.602727 0.913520 0.740518 C\n0.022601 0.344203 0.265263 C\n0.397273 0.086481 0.259482 C\n0.522601 0.155797 0.265263 C\n0.522601 0.655797 0.234737 C\n0.477399 0.844203 0.734737 C\n0.977399 0.655797 0.734737 C\n0.022601 0.844203 0.234737 C\n0.477399 0.344203 0.765263 C\n0.897273 0.913520 0.240518 C\n0.397273 0.586480 0.240518 C\n0.989119 0.261175 0.762945 O\n0.945298 0.365751 0.451361 O\n0.010881 0.738825 0.237055 O\n0.873491 0.100768 0.770301 O\n0.589426 0.942229 0.125901 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O\n0.089426 0.057771 0.374099 O\n0.521455 0.144562 0.066343 O\n0.592116 0.519618 0.761185 O\n0.899289 0.861512 0.891142 O\n0.293794 0.140893 0.251435 O\n0.489119 0.238825 0.762945 O\n0.907884 0.019618 0.238815 O\n0.410574 0.557771 0.625901 O\n0.021455 0.355438 0.066343 O\n0.279484 0.657170 0.500151 O\n0.220516 0.657170 0.000151 O\n0.626509 0.600768 0.229699 O\n0.720516 0.842830 0.000151 O\n0.907884 0.519618 0.261185 O\n0.092116 0.480382 0.738815 O\n0.554702 0.365751 0.951361 O\n0.100711 0.638488 0.391142 O\n0.592116 0.019618 0.738815 O\n0.021455 0.855438 0.433657 O\n0.668142 0.034207 0.479618 O\n0.092116 0.980382 0.761185 O\n0.407884 0.980382 0.261185 O\n0.168142 0.465793 0.479618 O\n0.054702 0.134249 0.951361 O\n0.206206 0.140893 0.751435 O\n0.521455 0.644562 0.433657 O\n0.510881 0.261175 0.262945 O\n0.089426 0.557771 0.125901 O\n0.945298 0.865751 0.048639 O\n0.331858 0.965793 0.520382 O\n0.126509 0.399232 0.270301 O\n0.399289 0.138488 0.608858 O\n0.126509 0.899232 0.229699 O\n0.399289 0.638488 0.891142 O\n0.410574 0.057771 0.874099 O\n0.706206 0.859107 0.748565 O\n0.279484 0.157170 0.999849 O\n0.407884 0.480382 0.238815 O\n0.600711 0.361512 0.108858 O\n0.373491 0.399232 0.770301 O\n0.793794 0.859107 0.248565 O\n0.445298 0.634249 0.048639 O\n",
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"formula_full": "K16 Fe8 P8 H40 C16 O80",
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"spacegroup": 61
},
{
"id": "mp-1105530",
"created_at": "2022-09-04T14:42:48.967725Z",
"structure_string": "K2 Zn2 B2 H8 Cl4\n1.0\n6.185391 0.000000 0.000000\n0.000000 6.879814 0.000000\n0.000000 1.584716 7.888152\nK Zn B H Cl\n2 2 2 8 4\ndirect\n0.250000 0.508547 0.746225 K\n0.750000 0.491453 0.253775 K\n0.250000 0.973214 0.338089 Zn\n0.750000 0.026786 0.661911 Zn\n0.250000 0.196265 0.101737 B\n0.750000 0.803735 0.898263 B\n0.250000 0.371294 0.102338 H\n0.750000 0.628706 0.897662 H\n0.079355 0.131103 0.177253 H\n0.579355 0.868897 0.822747 H\n0.920645 0.868897 0.822747 H\n0.420645 0.131103 0.177253 H\n0.250000 0.140733 0.967488 H\n0.750000 0.859267 0.032512 H\n0.250000 0.037866 0.601528 Cl\n0.750000 0.962134 0.398472 Cl\n0.250000 0.647759 0.335783 Cl\n0.750000 0.352241 0.664217 Cl\n",
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{
"id": "mp-1200647",
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"structure_string": "Cs12 Zn4 I20\n1.0\n10.262113 0.000000 0.000000\n0.000000 11.765534 0.000000\n0.000000 0.000000 15.334084\nCs Zn I\n12 4 20\ndirect\n0.081473 0.982752 0.172366 Cs\n0.581473 0.517248 0.327634 Cs\n0.918527 0.482752 0.827634 Cs\n0.418527 0.017248 0.672366 Cs\n0.918527 0.017248 0.827634 Cs\n0.418527 0.482752 0.672366 Cs\n0.081473 0.517248 0.172366 Cs\n0.581473 0.982752 0.327634 Cs\n0.085493 0.750000 0.451974 Cs\n0.585493 0.750000 0.048026 Cs\n0.914507 0.250000 0.548026 Cs\n0.414507 0.250000 0.951974 Cs\n0.186752 0.750000 0.892976 Zn\n0.686752 0.750000 0.607024 Zn\n0.813248 0.250000 0.107024 Zn\n0.313248 0.250000 0.392976 Zn\n0.137441 0.750000 0.724785 I\n0.637441 0.750000 0.775215 I\n0.862559 0.250000 0.275215 I\n0.362559 0.250000 0.224785 I\n0.468123 0.750000 0.513941 I\n0.968123 0.750000 0.986059 I\n0.531877 0.250000 0.486059 I\n0.031877 0.250000 0.013941 I\n0.332511 0.750000 0.236540 I\n0.832511 0.750000 0.263460 I\n0.667489 0.250000 0.763460 I\n0.167489 0.250000 0.736540 I\n0.311719 0.938002 0.936109 I\n0.811719 0.561998 0.563891 I\n0.688281 0.438002 0.063891 I\n0.188281 0.061998 0.436109 I\n0.688281 0.061998 0.063891 I\n0.188281 0.438002 0.436109 I\n0.311719 0.561998 0.936109 I\n0.811719 0.938002 0.563891 I\n",
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{
"id": "mp-1209416",
"created_at": "2022-09-04T14:42:55.639869Z",
"structure_string": "Rb12 Er4 Cl24\n1.0\n4.009674 13.097629 0.000000\n-4.009674 13.097629 0.000000\n0.000000 2.139513 12.760498\nRb Er Cl\n12 4 24\ndirect\n0.303475 0.795755 0.067091 Rb\n0.696525 0.204245 0.932909 Rb\n0.204245 0.696525 0.432909 Rb\n0.795755 0.303475 0.567091 Rb\n0.466377 0.841108 0.355621 Rb\n0.533623 0.158892 0.644379 Rb\n0.158892 0.533623 0.144379 Rb\n0.841108 0.466377 0.855621 Rb\n0.651136 0.025437 0.299510 Rb\n0.348864 0.974563 0.700490 Rb\n0.974563 0.348864 0.200490 Rb\n0.025437 0.651136 0.799510 Rb\n0.783632 0.216368 0.250000 Er\n0.216368 0.783632 0.750000 Er\n0.500000 0.000000 0.000000 Er\n0.000000 0.500000 0.500000 Er\n0.621410 0.724570 0.081450 Cl\n0.378590 0.275430 0.918550 Cl\n0.275430 0.378590 0.418550 Cl\n0.724570 0.621410 0.581450 Cl\n0.496456 0.387321 0.180358 Cl\n0.503544 0.612679 0.819642 Cl\n0.612679 0.503544 0.319642 Cl\n0.387321 0.496456 0.680358 Cl\n0.780577 0.865097 0.035097 Cl\n0.219423 0.134903 0.964903 Cl\n0.134903 0.219423 0.464903 Cl\n0.865097 0.780577 0.535097 Cl\n0.915586 0.967911 0.694670 Cl\n0.084414 0.032089 0.305330 Cl\n0.032089 0.084414 0.805330 Cl\n0.967911 0.915586 0.194670 Cl\n0.716911 0.167211 0.434225 Cl\n0.283089 0.832789 0.565775 Cl\n0.832789 0.283089 0.065775 Cl\n0.167211 0.716911 0.934225 Cl\n0.361398 0.139521 0.185134 Cl\n0.638602 0.860479 0.814866 Cl\n0.860479 0.638602 0.314866 Cl\n0.139521 0.361398 0.685134 Cl\n",
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"formula_full": "Rb12 Er4 Cl24",
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"energy": -174.65642478,
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{
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"nelements": 4,
"elements": [
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"C",
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],
"chemical_system": "B-C-H-N",
"density": 0.9285173906536501,
"density_atomic": 0.09904598027676005,
"volume": 2221.1905963802183,
"volume_molar": 6.080146557359101,
"formula_full": "B80 H120 C12 N8",
"formula_reduced": "B20H30C3N2",
"formula_anonymous": "A2B3C20D30",
"energy": -1152.1086043399998,
"energy_per_atom": -5.236857292454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1149.22060434,
"band_gap": 3.0457,
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"is_magnetic": false,
"total_magnetization": 0.2331416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.002000Z",
"spacegroup": 19
}
]
}