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{
"id": "mp-1213398",
"created_at": "2022-09-04T14:46:38.474161Z",
"structure_string": "Cs4 Mo12 I12 Cl16\n1.0\n5.406824 -9.364894 0.000000\n5.406824 9.364894 0.000000\n0.000000 0.000000 16.337982\nCs Mo I Cl\n4 12 12 16\ndirect\n0.000000 0.000000 0.998419 Cs\n0.000000 0.000000 0.498419 Cs\n0.666667 0.333333 0.716293 Cs\n0.333333 0.666667 0.216293 Cs\n0.477571 0.673974 0.777911 Mo\n0.196403 0.522429 0.777911 Mo\n0.803597 0.326026 0.277911 Mo\n0.326026 0.803597 0.777911 Mo\n0.673974 0.477571 0.277911 Mo\n0.522429 0.196403 0.277911 Mo\n0.468934 0.811848 0.646742 Mo\n0.342913 0.531066 0.646742 Mo\n0.657087 0.188152 0.146742 Mo\n0.188152 0.657087 0.646742 Mo\n0.811848 0.468934 0.146742 Mo\n0.531066 0.342913 0.146742 Mo\n0.973384 0.303173 0.869239 I\n0.329789 0.026616 0.869239 I\n0.670211 0.696827 0.369239 I\n0.696827 0.670211 0.869239 I\n0.303173 0.973384 0.369239 I\n0.026616 0.329789 0.369239 I\n0.671922 0.043943 0.553320 I\n0.372021 0.328078 0.553320 I\n0.627979 0.956057 0.053320 I\n0.956057 0.627979 0.553320 I\n0.043943 0.671922 0.053320 I\n0.328078 0.372021 0.053320 I\n0.607897 0.685840 0.648840 Cl\n0.077943 0.392103 0.648840 Cl\n0.922057 0.314160 0.148840 Cl\n0.314160 0.922057 0.648840 Cl\n0.685840 0.607897 0.148840 Cl\n0.392103 0.077943 0.148840 Cl\n0.666667 0.333333 0.025729 Cl\n0.333333 0.666667 0.525729 Cl\n0.666667 0.333333 0.398106 Cl\n0.333333 0.666667 0.898106 Cl\n0.591713 0.938032 0.775499 Cl\n0.346319 0.408287 0.775499 Cl\n0.653681 0.061968 0.275499 Cl\n0.061968 0.653681 0.775499 Cl\n0.938032 0.591713 0.275499 Cl\n0.408287 0.346319 0.275499 Cl\n",
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"formula_reduced": "CsMo3I3Cl4",
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{
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"created_at": "2022-09-04T14:46:38.551111Z",
"structure_string": "Yb8 Bi6\n1.0\n-4.820901 4.820901 4.820901\n4.820901 -4.820901 4.820901\n4.820901 4.820901 -4.820901\nYb Bi\n8 6\ndirect\n0.149179 0.500000 0.000000 Yb\n0.649179 0.500000 0.000000 Yb\n0.500000 0.000000 0.649179 Yb\n0.350821 0.350821 0.350821 Yb\n0.500000 0.000000 0.149179 Yb\n0.000000 0.649179 0.500000 Yb\n0.850821 0.850821 0.850821 Yb\n0.000000 0.149179 0.500000 Yb\n0.375000 0.625000 0.750000 Bi\n0.875000 0.250000 0.125000 Bi\n0.625000 0.750000 0.375000 Bi\n0.125000 0.875000 0.250000 Bi\n0.250000 0.125000 0.875000 Bi\n0.750000 0.375000 0.625000 Bi\n",
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"formula_full": "Yb8 Bi6",
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"spacegroup": 220
},
{
"id": "mp-25828",
"created_at": "2022-09-04T14:46:38.111811Z",
"structure_string": "Mo4 P6 O22\n1.0\n7.048156 -0.047988 -2.519206\n-1.519718 6.882534 2.519206\n0.014937 -0.012083 9.150085\nMo P O\n4 6 22\ndirect\n0.885572 0.636185 0.039216 Mo\n0.636185 0.885572 0.460784 Mo\n0.363383 0.114216 0.539158 Mo\n0.114216 0.363383 0.960842 Mo\n0.457030 0.671874 0.786534 P\n0.327897 0.542796 0.286456 P\n0.671874 0.457030 0.713466 P\n0.542796 0.327897 0.213544 P\n0.038974 0.038974 0.750000 P\n0.960589 0.960589 0.250000 P\n0.612797 0.257722 0.682778 O\n0.978466 0.136669 0.104564 O\n0.946237 0.773340 0.206889 O\n0.862889 0.021223 0.604618 O\n0.021223 0.862889 0.895382 O\n0.053434 0.226208 0.793198 O\n0.136669 0.978466 0.395436 O\n0.257722 0.612797 0.817222 O\n0.226208 0.053434 0.706802 O\n0.157978 0.534006 0.129366 O\n0.465659 0.841816 0.629451 O\n0.277358 0.374795 0.427116 O\n0.625073 0.722377 0.927201 O\n0.773340 0.946237 0.293111 O\n0.386820 0.742140 0.317021 O\n0.511138 0.511138 0.250000 O\n0.488706 0.488706 0.750000 O\n0.374795 0.277358 0.072884 O\n0.722377 0.625073 0.572799 O\n0.534006 0.157978 0.370634 O\n0.841816 0.465659 0.870549 O\n0.742140 0.386820 0.182979 O\n",
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},
{
"id": "mp-1047641",
"created_at": "2022-09-04T14:46:38.144363Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n1.463204 -4.836227 0.000000\n1.463204 4.836227 0.000000\n0.000000 0.000000 9.829169\nMg Cr O\n2 4 8\ndirect\n0.609182 0.390818 0.750000 Mg\n0.390818 0.609182 0.250000 Mg\n0.133191 0.866809 0.071704 Cr\n0.866809 0.133191 0.928296 Cr\n0.133191 0.866809 0.428296 Cr\n0.866809 0.133191 0.571704 Cr\n0.770284 0.229716 0.386363 O\n0.229716 0.770284 0.613637 O\n0.229716 0.770284 0.886363 O\n0.770284 0.229716 0.113637 O\n0.036663 0.963337 0.250000 O\n0.963337 0.036663 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Mg2 Cr4 O8",
"formula_reduced": "MgCr2O4",
"formula_anonymous": "AB2C4",
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},
{
"id": "mp-1216055",
"created_at": "2022-09-04T14:46:38.149955Z",
"structure_string": "Yb1 Eu1 In2 Cu8\n1.0\n-3.629776 -3.629776 0.000000\n0.000000 3.629776 -3.629776\n3.599070 -3.599070 -7.228845\nYb Eu In Cu\n1 1 2 8\ndirect\n0.374761 0.749522 0.875717 Yb\n0.875408 0.750815 0.373777 Eu\n0.001689 0.003378 0.994932 In\n0.498271 0.996541 0.505188 In\n0.439171 0.379111 0.181718 Cu\n0.937416 0.370127 0.692457 Cu\n0.439171 0.878342 0.181718 Cu\n0.937416 0.874833 0.692457 Cu\n0.186616 0.373231 0.440153 Cu\n0.687431 0.374861 0.937708 Cu\n0.939940 0.379111 0.181718 Cu\n0.432710 0.370127 0.692457 Cu\n",
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{
"id": "mp-1197507",
"created_at": "2022-09-04T14:46:38.296763Z",
"structure_string": "Sr8 Mo32 H32 O120\n1.0\n0.000000 7.634800 -0.000000\n0.000000 0.000000 15.856049\n19.800902 0.000000 0.000000\nSr Mo H O\n8 32 32 120\ndirect\n0.627869 0.617049 0.965411 Sr\n0.872131 0.117049 0.534589 Sr\n0.872131 0.382951 0.465411 Sr\n0.627869 0.882951 0.034589 Sr\n0.372131 0.382951 0.034589 Sr\n0.127869 0.882951 0.465411 Sr\n0.127869 0.617049 0.534589 Sr\n0.372131 0.117049 0.965411 Sr\n0.872153 0.475042 0.114023 Mo\n0.627847 0.975042 0.385977 Mo\n0.627847 0.524958 0.614023 Mo\n0.872153 0.024958 0.885977 Mo\n0.127847 0.524958 0.885977 Mo\n0.372153 0.024958 0.614023 Mo\n0.372153 0.475042 0.385977 Mo\n0.127847 0.975042 0.114023 Mo\n0.969490 0.680918 0.104383 Mo\n0.530510 0.180918 0.395617 Mo\n0.530510 0.319082 0.604383 Mo\n0.969490 0.819082 0.895617 Mo\n0.030510 0.319082 0.895617 Mo\n0.469490 0.819082 0.604383 Mo\n0.469490 0.680918 0.395617 Mo\n0.030510 0.180918 0.104383 Mo\n0.149253 0.611518 0.246263 Mo\n0.350747 0.111518 0.253737 Mo\n0.350747 0.388482 0.746263 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"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,
"nelements": 5,
"elements": [
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si",
"density": 2.0142834037055475,
"density_atomic": 0.11119688667663448,
"volume": 1438.8892061815288,
"volume_molar": 5.4157458360436435,
"formula_full": "Si8 H64 C8 N32 F48",
"formula_reduced": "SiH8C(N2F3)2",
"formula_anonymous": "ABC4D6E8",
"energy": -930.11971893,
"energy_per_atom": -5.8132482433125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -896.39171893,
"band_gap": 5.4037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.803000Z",
"spacegroup": 56
}
]
}