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{
"id": "mp-1197507",
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"elements": [
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"density": 3.9647159443807345,
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"volume": 2397.0528996251005,
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"formula_reduced": "SrMo4H4O15",
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"energy": -1434.83096467,
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"updated_at": "2021-11-28T01:37:38.504000Z",
"spacegroup": 60
},
{
"id": "mp-1199716",
"created_at": "2022-09-04T14:46:38.856390Z",
"structure_string": "Si8 H64 C8 N32 F48\n1.0\n7.620110 0.000000 0.000000\n0.000000 10.518487 0.000000\n0.000000 0.000000 17.952000\nSi H C N F\n8 64 8 32 48\ndirect\n0.111980 0.450997 0.133937 Si\n0.111980 0.049003 0.366063 Si\n0.388020 0.950997 0.866063 Si\n0.388020 0.549003 0.633937 Si\n0.888020 0.549003 0.866063 Si\n0.888020 0.950997 0.633937 Si\n0.611980 0.049003 0.133937 Si\n0.611980 0.450997 0.366063 Si\n0.522152 0.759865 0.163799 H\n0.522152 0.740135 0.336201 H\n0.977848 0.259865 0.836201 H\n0.977848 0.240135 0.663799 H\n0.477848 0.240135 0.836201 H\n0.477848 0.259865 0.663799 H\n0.022152 0.740135 0.163799 H\n0.022152 0.759865 0.336201 H\n0.475255 0.608757 0.198161 H\n0.475255 0.891243 0.301839 H\n0.024745 0.108757 0.801839 H\n0.024745 0.391243 0.698161 H\n0.524745 0.391243 0.801839 H\n0.524745 0.108757 0.698161 H\n0.975255 0.891243 0.198161 H\n0.975255 0.608757 0.301839 H\n0.632511 0.784695 0.045948 H\n0.632511 0.715305 0.454052 H\n0.867489 0.284695 0.954052 H\n0.867489 0.215305 0.545948 H\n0.367489 0.215305 0.954052 H\n0.367489 0.284695 0.545948 H\n0.132511 0.715305 0.045948 H\n0.132511 0.784695 0.454052 H\n0.692423 0.652343 0.993103 H\n0.692423 0.847657 0.506897 H\n0.807577 0.152343 0.006897 H\n0.807577 0.347657 0.493103 H\n0.307577 0.347657 0.006897 H\n0.307577 0.152343 0.493103 H\n0.192423 0.847657 0.993103 H\n0.192423 0.652343 0.506897 H\n0.730485 0.460145 0.055709 H\n0.730485 0.039855 0.444291 H\n0.769515 0.960145 0.944291 H\n0.769515 0.539855 0.555709 H\n0.269515 0.539855 0.944291 H\n0.269515 0.960145 0.555709 H\n0.230485 0.039855 0.055709 H\n0.230485 0.460145 0.444291 H\n0.497867 0.390590 0.171818 H\n0.497867 0.109410 0.328182 H\n0.002133 0.890590 0.828182 H\n0.002133 0.609410 0.671818 H\n0.502133 0.609410 0.828182 H\n0.502133 0.890590 0.671818 H\n0.997867 0.109410 0.171818 H\n0.997867 0.390590 0.328182 H\n0.684418 0.320962 0.142158 H\n0.684418 0.179038 0.357842 H\n0.815582 0.820962 0.857842 H\n0.815582 0.679038 0.642158 H\n0.315582 0.679038 0.857842 H\n0.315582 0.820962 0.642158 H\n0.184418 0.179038 0.142158 H\n0.184418 0.320962 0.357842 H\n0.695916 0.447459 0.200789 H\n0.695916 0.052541 0.299211 H\n0.804084 0.947459 0.799211 H\n0.804084 0.552541 0.700789 H\n0.304084 0.552541 0.799211 H\n0.304084 0.947459 0.700789 H\n0.195916 0.052541 0.200789 H\n0.195916 0.447459 0.299211 H\n0.609173 0.615251 0.099810 C\n0.609173 0.884749 0.400190 C\n0.890827 0.115251 0.900190 C\n0.890827 0.384749 0.599810 C\n0.390827 0.384749 0.900190 C\n0.390827 0.115251 0.599810 C\n0.109173 0.884749 0.099810 C\n0.109173 0.615251 0.400190 C\n0.548536 0.663912 0.163416 N\n0.548536 0.836088 0.336584 N\n0.951464 0.163912 0.836584 N\n0.951464 0.336088 0.663416 N\n0.451464 0.336088 0.836584 N\n0.451464 0.163912 0.663416 N\n0.048536 0.836088 0.163416 N\n0.048536 0.663912 0.336584 N\n0.650186 0.688650 0.042676 N\n0.650186 0.811350 0.457324 N\n0.849814 0.188650 0.957324 N\n0.849814 0.311350 0.542676 N\n0.349814 0.311350 0.957324 N\n0.349814 0.188650 0.542676 N\n0.150186 0.811350 0.042676 N\n0.150186 0.688650 0.457324 N\n0.631086 0.486887 0.091140 N\n0.631086 0.013113 0.408860 N\n0.868914 0.986887 0.908860 N\n0.868914 0.513113 0.591140 N\n0.368914 0.513113 0.908860 N\n0.368914 0.986887 0.591140 N\n0.131086 0.013113 0.091140 N\n0.131086 0.486887 0.408860 N\n0.626455 0.408921 0.155823 N\n0.626455 0.091079 0.344177 N\n0.873545 0.908921 0.844177 N\n0.873545 0.591079 0.655823 N\n0.373545 0.591079 0.844177 N\n0.373545 0.908921 0.655823 N\n0.126455 0.091079 0.155823 N\n0.126455 0.408921 0.344177 N\n0.224897 0.540667 0.070387 F\n0.224897 0.959333 0.429613 F\n0.275103 0.040667 0.929613 F\n0.275103 0.459333 0.570387 F\n0.775103 0.459333 0.929613 F\n0.775103 0.040667 0.570387 F\n0.724897 0.959333 0.070387 F\n0.724897 0.540667 0.429613 F\n0.976227 0.395548 0.066205 F\n0.976227 0.104452 0.433795 F\n0.523773 0.895548 0.933795 F\n0.523773 0.604452 0.566205 F\n0.023773 0.604452 0.933795 F\n0.023773 0.895548 0.566205 F\n0.476227 0.104452 0.066205 F\n0.476227 0.395548 0.433795 F\n0.258563 0.325426 0.116530 F\n0.258563 0.174574 0.383470 F\n0.241437 0.825426 0.883470 F\n0.241437 0.674574 0.616530 F\n0.741437 0.674574 0.883470 F\n0.741437 0.825426 0.616530 F\n0.758563 0.174574 0.116530 F\n0.758563 0.325426 0.383470 F\n0.255134 0.502992 0.203607 F\n0.255134 0.997008 0.296393 F\n0.244866 0.002992 0.796393 F\n0.244866 0.497008 0.703607 F\n0.744866 0.497008 0.796393 F\n0.744866 0.002992 0.703607 F\n0.755134 0.997008 0.203607 F\n0.755134 0.502992 0.296393 F\n0.007931 0.360002 0.198344 F\n0.007931 0.139998 0.301656 F\n0.492069 0.860002 0.801656 F\n0.492069 0.639998 0.698344 F\n0.992069 0.639998 0.801656 F\n0.992069 0.860002 0.698344 F\n0.507931 0.139998 0.198344 F\n0.507931 0.360002 0.301656 F\n0.974528 0.577201 0.152401 F\n0.974528 0.922799 0.347599 F\n0.525472 0.077201 0.847599 F\n0.525472 0.422799 0.652401 F\n0.025472 0.422799 0.847599 F\n0.025472 0.077201 0.652401 F\n0.474528 0.922799 0.152401 F\n0.474528 0.577201 0.347599 F\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "C-F-H-N-Si",
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"formula_full": "Si8 H64 C8 N32 F48",
"formula_reduced": "SiH8C(N2F3)2",
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"updated_at": "2021-11-28T01:37:48.803000Z",
"spacegroup": 56
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{
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"structure_string": "Sr1 Mg6 Cu1 O8\n1.0\n8.730014 0.000000 0.000000\n-0.000000 4.476306 0.000000\n0.000000 0.000000 4.476306\nSr Mg Cu O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259531 -0.000000 0.500000 Mg\n0.740469 0.000000 0.500000 Mg\n0.259531 0.500000 0.000000 Mg\n0.740469 0.500000 -0.000000 Mg\n-0.000000 0.000000 0.000000 Cu\n0.254068 -0.000000 0.000000 O\n0.745932 0.000000 -0.000000 O\n0.272871 0.500000 0.500000 O\n0.727129 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Sr1 Mg6 Cu1 O8",
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{
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"structure_string": "Rb1 Mg30 B1 O32\n1.0\n8.757148 0.000000 0.000000\n0.000000 8.757148 0.000000\n0.000000 0.000000 8.359615\nRb Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.265650 0.000000 0.255810 Mg\n0.265650 0.000000 0.744190 Mg\n0.734350 0.000000 0.255810 Mg\n0.734350 0.000000 0.744190 Mg\n0.251696 0.500000 0.250658 Mg\n0.251696 0.500000 0.749342 Mg\n0.748304 0.500000 0.250658 Mg\n0.748304 0.500000 0.749342 Mg\n0.000000 0.265650 0.255810 Mg\n0.000000 0.265650 0.744190 Mg\n0.500000 0.251696 0.250658 Mg\n0.500000 0.251696 0.749342 Mg\n0.000000 0.734350 0.255810 Mg\n0.000000 0.734350 0.744190 Mg\n0.500000 0.748304 0.250658 Mg\n0.500000 0.748304 0.749342 Mg\n0.253377 0.253377 0.000000 Mg\n0.247657 0.247657 0.500000 Mg\n0.746623 0.253377 0.000000 Mg\n0.752343 0.247657 0.500000 Mg\n0.253377 0.746623 0.000000 Mg\n0.247657 0.752343 0.500000 Mg\n0.746623 0.746623 0.000000 Mg\n0.752343 0.752343 0.500000 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.277120 0.000000 O\n0.000000 0.267394 0.500000 O\n0.500000 0.255919 0.000000 O\n0.500000 0.253109 0.500000 O\n0.000000 0.722880 0.000000 O\n0.000000 0.732606 0.500000 O\n0.500000 0.744081 0.000000 O\n0.500000 0.746891 0.500000 O\n0.246337 0.246337 0.249495 O\n0.246337 0.246337 0.750505 O\n0.753663 0.246337 0.249495 O\n0.753663 0.246337 0.750505 O\n0.246337 0.753663 0.249495 O\n0.246337 0.753663 0.750505 O\n0.753663 0.753663 0.249495 O\n0.753663 0.753663 0.750505 O\n0.000000 0.000000 0.338935 O\n0.000000 0.000000 0.661065 O\n0.500000 0.000000 0.252416 O\n0.500000 0.000000 0.747584 O\n0.000000 0.500000 0.252416 O\n0.000000 0.500000 0.747584 O\n0.500000 0.500000 0.250856 O\n0.500000 0.500000 0.749144 O\n0.277120 0.000000 0.000000 O\n0.267394 0.000000 0.500000 O\n0.722880 0.000000 0.000000 O\n0.732606 0.000000 0.500000 O\n0.255919 0.500000 0.000000 O\n0.253109 0.500000 0.500000 O\n0.744081 0.500000 0.000000 O\n0.746891 0.500000 0.500000 O\n",
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"nelements": 4,
"elements": [
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"B",
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],
"chemical_system": "B-Mg-O-Rb",
"density": 3.4641913907301745,
"density_atomic": 0.09983166590347994,
"volume": 641.0791548032164,
"volume_molar": 6.032295169573124,
"formula_full": "Rb1 Mg30 B1 O32",
"formula_reduced": "RbMg30BO32",
"formula_anonymous": "ABC30D32",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.8857557,
"band_gap": 3.8516,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0188832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.644000Z",
"spacegroup": 123
},
{
"id": "mp-756014",
"created_at": "2022-09-04T14:46:42.688397Z",
"structure_string": "Ba8 Hf2 O12\n1.0\n5.307615 -5.263208 0.000000\n5.307615 5.263208 0.000000\n0.088443 0.000000 7.474244\nBa Hf O\n8 2 12\ndirect\n0.750000 0.114363 0.385637 Ba\n0.614363 0.250000 0.885637 Ba\n0.885637 0.614363 0.250000 Ba\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.114363 0.385637 0.750000 Ba\n0.385637 0.750000 0.114363 Ba\n0.250000 0.885637 0.614363 Ba\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.926737 0.057593 0.729973 O\n0.942407 0.270027 0.073263 O\n0.770027 0.442407 0.573263 O\n0.270027 0.073263 0.942407 O\n0.426737 0.229973 0.557593 O\n0.557593 0.426737 0.229973 O\n0.442407 0.573263 0.770027 O\n0.573263 0.770027 0.442407 O\n0.729973 0.926737 0.057593 O\n0.229973 0.557593 0.426737 O\n0.057593 0.729973 0.926737 O\n0.073263 0.942407 0.270027 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Hf-O",
"density": 6.551650398555645,
"density_atomic": 0.052683602870390575,
"volume": 417.5872340037799,
"volume_molar": 11.43076864886282,
"formula_full": "Ba8 Hf2 O12",
"formula_reduced": "Ba4HfO6",
"formula_anonymous": "AB4C6",
"energy": -165.34861752,
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"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.10461752,
"band_gap": 3.0638000000000005,
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"total_magnetization": 0.0012685,
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"updated_at": "2021-11-28T01:37:42.328000Z",
"spacegroup": 167
}
]
}