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{
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{
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"formula_full": "B6 P2 H14 N2 O19",
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{
"id": "mp-1180535",
"created_at": "2022-09-04T14:40:22.267349Z",
"structure_string": "Na4 Si2 O18\n1.0\n5.949032 0.000000 0.000000\n0.000000 6.338106 0.000000\n0.000000 0.815166 10.340104\nNa Si O\n4 2 18\ndirect\n0.008411 0.093023 0.680123 Na\n0.508411 0.906977 0.319877 Na\n0.003971 0.416947 0.932369 Na\n0.503971 0.583053 0.067631 Na\n0.499024 0.218538 0.821268 Si\n0.999024 0.781462 0.178732 Si\n0.335903 0.287281 0.699893 O\n0.835903 0.712719 0.300107 O\n0.455594 0.927236 0.848382 O\n0.955594 0.072764 0.151618 O\n0.376198 0.322903 0.939768 O\n0.876198 0.677097 0.060232 O\n0.764817 0.235060 0.811306 O\n0.264817 0.764940 0.188694 O\n0.569373 0.885183 0.638470 O\n0.069373 0.114817 0.361530 O\n0.923512 0.483609 0.560319 O\n0.423512 0.516391 0.439681 O\n0.949868 0.630265 0.630130 O\n0.449868 0.369735 0.369870 O\n0.374369 0.816376 0.628971 O\n0.874369 0.183624 0.371029 O\n0.263760 0.853763 0.802832 O\n0.763760 0.146237 0.197168 O\n",
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{
"id": "mp-674334",
"created_at": "2022-09-04T14:40:22.503740Z",
"structure_string": "Ca8 Si4 O16\n1.0\n7.091320 0.000000 0.000000\n0.000000 6.251313 0.000000\n0.000000 5.387101 8.178489\nCa Si O\n8 4 16\ndirect\n0.892341 0.181974 0.648132 Ca\n0.392341 0.818026 0.851868 Ca\n0.064611 0.463463 0.195011 Ca\n0.607659 0.181974 0.148132 Ca\n0.564611 0.536537 0.304989 Ca\n0.107659 0.818026 0.351868 Ca\n0.435389 0.463463 0.695011 Ca\n0.935389 0.536537 0.804989 Ca\n0.712336 0.841456 0.498237 Si\n0.212336 0.158544 0.001763 Si\n0.787664 0.841456 0.998237 Si\n0.287664 0.158544 0.501763 Si\n0.124691 0.376025 0.458731 O\n0.790743 0.136871 0.373366 O\n0.534438 0.784089 0.413547 O\n0.656623 0.767506 0.683655 O\n0.156623 0.232494 0.816345 O\n0.034438 0.215911 0.086453 O\n0.375309 0.376025 0.958731 O\n0.290743 0.863129 0.126634 O\n0.709257 0.136871 0.873366 O\n0.624691 0.623975 0.041269 O\n0.965562 0.784089 0.913547 O\n0.843377 0.767506 0.183655 O\n0.343377 0.232494 0.316345 O\n0.465562 0.215911 0.586453 O\n0.209257 0.863129 0.626634 O\n0.875309 0.623975 0.541269 O\n",
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"formula_full": "Ca8 Si4 O16",
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{
"id": "mp-1173129",
"created_at": "2022-09-04T14:40:22.540748Z",
"structure_string": "Ta3 Zn1 Fe3 O12 F2\n1.0\n3.165864 0.000000 0.000000\n0.000000 4.768377 0.077138\n0.000000 0.296728 19.135755\nTa Zn Fe O F\n3 1 3 12 2\ndirect\n0.500000 0.458856 0.128277 Ta\n0.500000 0.652940 0.395384 Ta\n0.500000 0.477867 0.883407 Ta\n0.000000 0.959623 0.249195 Zn\n0.000000 0.964710 0.009136 Fe\n0.500000 0.581753 0.646873 Fe\n0.000000 0.065362 0.744261 Fe\n0.500000 0.232138 0.702037 O\n0.500000 0.184137 0.199467 O\n0.500000 0.765769 0.043763 O\n0.500000 0.283318 0.387520 O\n0.500000 0.785550 0.299789 O\n0.500000 0.186133 0.948154 O\n0.000000 0.272669 0.074428 O\n0.000000 0.659710 0.163783 O\n0.000000 0.326702 0.826524 O\n0.000000 0.761278 0.441851 O\n0.000000 0.749842 0.680859 O\n0.000000 0.683835 0.920548 O\n0.500000 0.831916 0.803485 F\n0.500000 0.529895 0.554759 F\n",
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{
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"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n4.528976 3.403516 0.000000\n-4.528976 3.403516 0.000000\n0.000000 2.880347 6.605460\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.668262 0.331738 0.250000 Ca\n0.331738 0.668262 0.750000 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.321805 0.678195 0.250000 As\n0.678195 0.321805 0.750000 As\n0.619456 0.739128 0.078284 O\n0.260872 0.380544 0.421716 O\n0.897959 0.328076 0.880348 O\n0.671924 0.102041 0.619652 O\n0.102041 0.671924 0.119652 O\n0.328076 0.897959 0.380348 O\n0.380544 0.260872 0.921716 O\n0.739128 0.619456 0.578284 O\n0.918289 0.081711 0.250000 F\n0.081711 0.918289 0.750000 F\n",
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{
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"structure_string": "Li15 V3 P6 O24 F6\n1.0\n5.047694 -8.742863 0.000000\n5.047694 8.742863 0.000000\n0.000000 0.000000 6.575933\nLi V P O F\n15 3 6 24 6\ndirect\n0.833706 0.167399 0.502845 Li\n0.000000 0.000000 0.561021 Li\n0.000000 0.000000 0.959030 Li\n0.666667 0.333333 0.448626 Li\n0.666667 0.333333 0.051483 Li\n0.832601 0.666307 0.502845 Li\n0.333693 0.166294 0.502845 Li\n0.129933 0.814625 0.737579 Li\n0.986166 0.467243 0.271436 Li\n0.481077 0.013834 0.271436 Li\n0.333333 0.666667 0.978373 Li\n0.333333 0.666667 0.491689 Li\n0.185375 0.315308 0.737579 Li\n0.684692 0.870067 0.737579 Li\n0.532757 0.518923 0.271436 Li\n0.833808 0.167179 0.004486 V\n0.832821 0.666629 0.004486 V\n0.333371 0.166192 0.004486 V\n0.702310 0.854723 0.266203 P\n0.152413 0.297690 0.266203 P\n0.964986 0.480129 0.743795 P\n0.145277 0.847587 0.266203 P\n0.515143 0.035014 0.743795 P\n0.519871 0.484857 0.743795 P\n0.686015 0.073276 0.766399 O\n0.783664 0.958312 0.076087 O\n0.781341 0.944803 0.460655 O\n0.982421 0.261988 0.241818 O\n0.738012 0.720433 0.241818 O\n0.163463 0.218659 0.460655 O\n0.174648 0.216336 0.076087 O\n0.926724 0.612739 0.766399 O\n0.041688 0.825352 0.076087 O\n0.055197 0.836537 0.460655 O\n0.888323 0.390290 0.548189 O\n0.883316 0.375766 0.932848 O\n0.279567 0.017579 0.241818 O\n0.387261 0.313985 0.766399 O\n0.208399 0.737248 0.263156 O\n0.138718 0.545745 0.749613 O\n0.492450 0.116684 0.932848 O\n0.501967 0.111677 0.548189 O\n0.407027 0.861282 0.749613 O\n0.262752 0.471151 0.263156 O\n0.528849 0.791601 0.263156 O\n0.454255 0.592973 0.749613 O\n0.609710 0.498033 0.548189 O\n0.624234 0.507550 0.932848 O\n0.694105 0.179427 0.224961 F\n0.972867 0.153632 0.784477 F\n0.846368 0.819235 0.784477 F\n0.820573 0.514679 0.224961 F\n0.180765 0.027133 0.784477 F\n0.485321 0.305895 0.224961 F\n",
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{
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"structure_string": "K8 Mn4 N8\n1.0\n6.056289 0.000000 0.000000\n0.000000 5.504147 0.000000\n0.000000 0.000000 12.201078\nK Mn N\n8 4 8\ndirect\n0.712334 0.250000 0.032923 K\n0.212334 0.250000 0.467077 K\n0.287666 0.750000 0.967077 K\n0.787666 0.750000 0.532923 K\n0.109825 0.250000 0.824140 K\n0.609825 0.250000 0.675860 K\n0.890175 0.750000 0.175860 K\n0.390175 0.750000 0.324140 K\n0.732196 0.250000 0.321536 Mn\n0.232196 0.250000 0.178464 Mn\n0.267804 0.750000 0.678464 Mn\n0.767804 0.750000 0.821536 Mn\n0.729296 0.250000 0.455296 N\n0.229296 0.250000 0.044704 N\n0.270704 0.750000 0.544704 N\n0.770704 0.750000 0.955296 N\n0.483594 0.250000 0.248927 N\n0.983594 0.250000 0.251073 N\n0.516406 0.750000 0.751073 N\n0.016406 0.750000 0.748927 N\n",
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{
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"structure_string": "Tb1 Si2 Ru2\n1.0\n-2.093706 2.093706 4.795755\n2.093706 -2.093706 4.795755\n2.093706 2.093706 -4.795755\nTb Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.632071 0.632071 0.000000 Si\n0.367929 0.367929 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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{
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"structure_string": "Y2 Fe4 S8\n1.0\n6.425081 -0.124370 -3.397350\n-1.824515 6.229533 -3.271572\n-0.320004 -0.265097 7.252404\nY Fe S\n2 4 8\ndirect\n0.000000 0.500001 0.000001 Y\n0.000001 0.000000 0.500000 Y\n0.372085 0.622085 0.750000 Fe\n0.627915 0.377916 0.250000 Fe\n0.500001 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.738531 0.763116 0.528798 S\n0.734319 0.209735 0.971204 S\n0.244904 0.230483 0.013663 S\n0.261469 0.236884 0.471203 S\n0.283180 0.768759 0.513662 S\n0.265681 0.790266 0.028798 S\n0.716819 0.231240 0.486337 S\n0.755096 0.769518 0.986337 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-S-Y",
"density": 3.9784882696207386,
"density_atomic": 0.05099897558751426,
"volume": 274.5153179788091,
"volume_molar": 11.808356326032479,
"formula_full": "Y2 Fe4 S8",
"formula_reduced": "Y(FeS2)2",
"formula_anonymous": "AB2C4",
"energy": -94.77257727,
"energy_per_atom": -6.769469805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -90.74857727,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:52.751000Z",
"spacegroup": 74
},
{
"id": "mp-1074957",
"created_at": "2022-09-04T14:40:22.216078Z",
"structure_string": "Mg6 Si8\n1.0\n6.048077 0.000000 0.000000\n-1.776577 6.415399 0.000000\n-1.935073 -2.916061 6.835486\nMg Si\n6 8\ndirect\n0.941431 0.612023 0.543130 Mg\n0.425319 0.734462 0.402803 Mg\n0.414710 0.075242 0.778186 Mg\n0.681161 0.773552 0.906046 Mg\n0.972039 0.023524 0.402003 Mg\n0.047918 0.260096 0.141236 Mg\n0.233548 0.413516 0.844232 Si\n0.152958 0.758225 0.948768 Si\n0.959081 0.639980 0.167277 Si\n0.545366 0.435893 0.135814 Si\n0.856839 0.071559 0.725144 Si\n0.618600 0.207239 0.514360 Si\n0.360344 0.419758 0.571077 Si\n0.537155 0.075199 0.166645 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.3197615094038624,
"density_atomic": 0.0527858663416847,
"volume": 265.22251068832566,
"volume_molar": 11.40862351489787,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -51.152048570000005,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:02.415000Z",
"spacegroup": 1
},
{
"id": "mp-1229113",
"created_at": "2022-09-04T14:40:22.228191Z",
"structure_string": "Ag1 Bi1 Te3 Pb1\n1.0\n-2.242687 3.188496 6.701347\n2.242687 -3.188496 6.701347\n2.242687 3.188496 -6.701347\nAg Bi Te Pb\n1 1 3 1\ndirect\n0.999865 0.999865 0.000000 Ag\n0.328607 0.328607 0.000000 Bi\n0.493117 0.993117 0.500000 Te\n0.159364 0.659364 0.500000 Te\n0.846110 0.346110 0.500000 Te\n0.672939 0.672939 0.000000 Pb\n",
"nsites": 6,
"nelements": 4,
"elements": [
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"Bi",
"Te",
"Pb"
],
"chemical_system": "Ag-Bi-Pb-Te",
"density": 7.8561043666591335,
"density_atomic": 0.03130218186649115,
"volume": 191.67992907302653,
"volume_molar": 19.238725229076366,
"formula_full": "Ag1 Bi1 Te3 Pb1",
"formula_reduced": "AgBiTe3Pb",
"formula_anonymous": "ABCD3",
"energy": -22.35396405,
"energy_per_atom": -3.725660675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -21.08796405,
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"updated_at": "2021-11-28T01:34:50.455000Z",
"spacegroup": 44
}
]
}