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{
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"spacegroup": 14
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{
"id": "mp-1019609",
"created_at": "2022-09-04T14:40:43.853475Z",
"structure_string": "Cs8 Sr8 Li12 B12 P24 O96\n1.0\n12.878378 0.000000 0.000000\n0.000000 12.878378 0.000000\n0.000000 0.000000 12.878378\nCs Sr Li B P O\n8 8 12 12 24 96\ndirect\n0.648627 0.351373 0.851373 Cs\n0.148627 0.148627 0.148627 Cs\n0.851373 0.648627 0.351373 Cs\n0.351373 0.851373 0.648627 Cs\n0.653560 0.846440 0.153560 Cs\n0.846440 0.153560 0.653560 Cs\n0.346440 0.346440 0.346440 Cs\n0.153560 0.653560 0.846440 Cs\n0.593976 0.593976 0.593976 Sr\n0.406024 0.093976 0.906024 Sr\n0.093976 0.906024 0.406024 Sr\n0.906024 0.406024 0.093976 Sr\n0.429818 0.570182 0.070182 Sr\n0.929818 0.929818 0.929818 Sr\n0.070182 0.429818 0.570182 Sr\n0.570182 0.070182 0.429818 Sr\n0.695400 0.561198 0.097678 Li\n0.902322 0.195400 0.938802 Li\n0.061198 0.402322 0.304600 Li\n0.195400 0.938802 0.902322 Li\n0.402322 0.304600 0.061198 Li\n0.561198 0.097678 0.695400 Li\n0.304600 0.061198 0.402322 Li\n0.097678 0.695400 0.561198 Li\n0.938802 0.902322 0.195400 Li\n0.804600 0.438802 0.597678 Li\n0.597678 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"formula_full": "Cs8 Sr8 Li12 B12 P24 O96",
"formula_reduced": "Cs2Sr2Li3B3(PO4)6",
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},
{
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"elements": [
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"formula_full": "P4 Ru20 C64 O60 F12",
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"updated_at": "2021-11-28T01:36:00.108000Z",
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},
{
"id": "mp-709723",
"created_at": "2022-09-04T14:41:46.571436Z",
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"formula_full": "Al8 P12 H68 C16 N8 O48",
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"updated_at": "2021-11-28T01:35:23Z",
"spacegroup": 15
},
{
"id": "mp-667292",
"created_at": "2022-09-04T14:42:56.189098Z",
"structure_string": "K16 Mg8 Si40 O96\n1.0\n13.835580 0.000000 0.000000\n0.000000 13.239934 0.000000\n0.000000 0.414549 13.350313\nK Mg Si O\n16 8 40 96\ndirect\n0.389150 0.405377 0.114646 K\n0.889150 0.094623 0.885354 K\n0.140387 0.124833 0.367931 K\n0.131648 0.353957 0.853557 K\n0.640387 0.375167 0.632069 K\n0.110850 0.905377 0.114646 K\n0.395835 0.148287 0.629129 K\n0.359613 0.624833 0.367931 K\n0.631648 0.146043 0.146443 K\n0.604165 0.851713 0.370871 K\n0.895835 0.351713 0.370871 K\n0.868352 0.646043 0.146443 K\n0.368352 0.853957 0.853557 K\n0.104165 0.648287 0.629129 K\n0.610850 0.594623 0.885354 K\n0.859613 0.875167 0.632069 K\n0.570478 0.889451 0.642917 Mg\n0.065151 0.869002 0.814527 Mg\n0.929522 0.389451 0.642917 Mg\n0.565151 0.630998 0.185473 Mg\n0.934849 0.130998 0.185473 Mg\n0.429522 0.110549 0.357083 Mg\n0.070478 0.610549 0.357083 Mg\n0.434849 0.369002 0.814527 Mg\n0.319818 0.568422 0.890751 Si\n0.861592 0.375782 0.869163 Si\n0.889085 0.162732 0.607432 Si\n0.815355 0.596531 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{
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{
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{
"id": "mp-698362",
"created_at": "2022-09-04T14:44:19.247320Z",
"structure_string": "H88 Ir4 C12 N24 O32\n1.0\n9.705013 0.000000 0.000000\n0.000000 10.426053 0.000000\n0.000000 0.000000 13.472595\nH Ir C N O\n88 4 12 24 32\ndirect\n0.647052 0.006902 0.833350 H\n0.352948 0.993098 0.833350 H\n0.147052 0.493098 0.666650 H\n0.852948 0.506902 0.666650 H\n0.352948 0.993098 0.166650 H\n0.647052 0.006902 0.166650 H\n0.852948 0.506902 0.333350 H\n0.147052 0.493098 0.333350 H\n0.597033 0.854261 0.851006 H\n0.402967 0.145739 0.851006 H\n0.097033 0.645739 0.648994 H\n0.902967 0.354261 0.648994 H\n0.402967 0.145739 0.148994 H\n0.597033 0.854261 0.148994 H\n0.902967 0.354261 0.351006 H\n0.097033 0.645739 0.351006 H\n0.728432 0.914077 0.915441 H\n0.271568 0.085923 0.915441 H\n0.228432 0.585923 0.584559 H\n0.771568 0.414077 0.584559 H\n0.271568 0.085923 0.084559 H\n0.728432 0.914077 0.084559 H\n0.771568 0.414077 0.415441 H\n0.228432 0.585923 0.415441 H\n0.550857 0.239106 0.939391 H\n0.449143 0.760894 0.939391 H\n0.050857 0.260894 0.560609 H\n0.949143 0.739106 0.560609 H\n0.449143 0.760894 0.060609 H\n0.550857 0.239106 0.060609 H\n0.949143 0.739106 0.439391 H\n0.050857 0.260894 0.439391 H\n0.688216 0.181058 0.000000 H\n0.311784 0.818942 0.000000 H\n0.188216 0.318942 0.500000 H\n0.811784 0.681058 0.500000 H\n0.018966 0.351508 0.840194 H\n0.981034 0.648492 0.840194 H\n0.518966 0.148492 0.659806 H\n0.481034 0.851508 0.659806 H\n0.981034 0.648492 0.159806 H\n0.018966 0.351508 0.159806 H\n0.481034 0.851508 0.340194 H\n0.518966 0.148492 0.340194 H\n0.915722 0.278410 0.922081 H\n0.084278 0.721590 0.922081 H\n0.415722 0.221590 0.577919 H\n0.584278 0.778410 0.577919 H\n0.084278 0.721590 0.077919 H\n0.915722 0.278410 0.077919 H\n0.584278 0.778410 0.422081 H\n0.415722 0.221590 0.422081 H\n0.853308 0.395751 0.852775 H\n0.146692 0.604249 0.852775 H\n0.353308 0.104249 0.647225 H\n0.646692 0.895751 0.647225 H\n0.146692 0.604249 0.147225 H\n0.853308 0.395751 0.147225 H\n0.646692 0.895751 0.352775 H\n0.353308 0.104249 0.352775 H\n0.746827 0.571496 0.938777 H\n0.253173 0.428504 0.938777 H\n0.246827 0.928504 0.561223 H\n0.753173 0.071496 0.561223 H\n0.253173 0.428504 0.061223 H\n0.746827 0.571496 0.061223 H\n0.753173 0.071496 0.438777 H\n0.246827 0.928504 0.438777 H\n0.824004 0.690595 0.000000 H\n0.175996 0.309405 0.000000 H\n0.324004 0.809405 0.500000 H\n0.675996 0.190595 0.500000 H\n0.767465 0.149011 0.730074 H\n0.232535 0.850989 0.730074 H\n0.267465 0.350989 0.769926 H\n0.732535 0.649011 0.769926 H\n0.232535 0.850989 0.269926 H\n0.767465 0.149011 0.269926 H\n0.732535 0.649011 0.230074 H\n0.267465 0.350989 0.230074 H\n0.660961 0.241720 0.784499 H\n0.339039 0.758281 0.784499 H\n0.160961 0.258281 0.715501 H\n0.839039 0.741719 0.715501 H\n0.339039 0.758281 0.215501 H\n0.660961 0.241720 0.215501 H\n0.839039 0.741719 0.284499 H\n0.160961 0.258281 0.284499 H\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.998359 0.075377 0.000000 C\n0.001641 0.924623 0.000000 C\n0.498359 0.424623 0.500000 C\n0.501641 0.575377 0.500000 C\n0.523324 0.428078 0.827169 C\n0.476676 0.571921 0.827169 C\n0.023324 0.071922 0.672831 C\n0.976676 0.928079 0.672831 C\n0.476676 0.571921 0.172831 C\n0.523324 0.428078 0.172831 C\n0.976676 0.928079 0.327169 C\n0.023324 0.071922 0.327169 C\n0.632899 0.935625 0.886071 N\n0.367101 0.064375 0.886071 N\n0.132899 0.564375 0.613929 N\n0.867101 0.435625 0.613929 N\n0.367101 0.064375 0.113929 N\n0.632899 0.935625 0.113929 N\n0.867101 0.435625 0.386071 N\n0.132899 0.564375 0.386071 N\n0.582361 0.186546 0.000000 N\n0.417639 0.813454 0.000000 N\n0.082361 0.313454 0.500000 N\n0.917639 0.686546 0.500000 N\n0.939781 0.366341 0.890479 N\n0.060219 0.633659 0.890479 N\n0.439781 0.133659 0.609521 N\n0.560219 0.866341 0.609521 N\n0.060219 0.633659 0.109521 N\n0.939781 0.366341 0.109521 N\n0.560219 0.866341 0.390479 N\n0.439781 0.133659 0.390479 N\n0.806186 0.592415 0.000000 N\n0.193814 0.407585 0.000000 N\n0.306186 0.907585 0.500000 N\n0.693814 0.092415 0.500000 N\n0.880502 0.128260 0.000000 O\n0.119498 0.871740 0.000000 O\n0.380502 0.371740 0.500000 O\n0.619498 0.628260 0.500000 O\n0.112818 0.134227 0.000000 O\n0.887182 0.865773 0.000000 O\n0.612818 0.365773 0.500000 O\n0.387182 0.634227 0.500000 O\n0.652129 0.405803 0.824727 O\n0.347871 0.594197 0.824727 O\n0.152129 0.094197 0.675273 O\n0.847871 0.905803 0.675273 O\n0.347871 0.594197 0.175273 O\n0.652129 0.405803 0.175273 O\n0.847871 0.905803 0.324727 O\n0.152129 0.094197 0.324727 O\n0.430466 0.342456 0.832405 O\n0.569534 0.657544 0.832405 O\n0.930466 0.157544 0.667595 O\n0.069534 0.842456 0.667595 O\n0.569534 0.657544 0.167595 O\n0.430466 0.342456 0.167595 O\n0.069534 0.842456 0.332405 O\n0.930466 0.157544 0.332405 O\n0.672130 0.153786 0.756920 O\n0.327870 0.846214 0.756920 O\n0.172130 0.346214 0.743080 O\n0.827870 0.653786 0.743080 O\n0.327870 0.846214 0.243080 O\n0.672130 0.153786 0.243080 O\n0.827870 0.653786 0.256920 O\n0.172130 0.346214 0.256920 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Ir",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ir-N-O",
"density": 2.253280141286036,
"density_atomic": 0.11736880376967801,
"volume": 1363.2242543255406,
"volume_molar": 5.130955216871528,
"formula_full": "H88 Ir4 C12 N24 O32",
"formula_reduced": "H22IrC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -944.7909026,
"energy_per_atom": -5.9049431412499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.1429026,
"band_gap": 2.7618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 58
}
]
}