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{
"id": "mp-2637",
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"structure_string": "Y1 Se1\n1.0\n0.000000 2.891207 2.891207\n2.891207 0.000000 2.891207\n2.891207 2.891207 0.000000\nY Se\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "mp-695366",
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"structure_string": "Na6 Li2 Mg8 Si24 O60\n1.0\n5.093627 -8.847073 0.000000\n5.093627 8.847073 0.000000\n0.000000 0.000000 14.740433\nNa Li Mg Si O\n6 2 8 24 60\ndirect\n0.000000 0.000000 0.967262 Na\n0.597174 0.290751 0.457456 Na\n0.709249 0.402826 0.957456 Na\n0.290751 0.597174 0.957456 Na\n0.402826 0.709249 0.457456 Na\n0.000000 0.000000 0.467262 Na\n0.500000 0.000000 0.245820 Li\n0.000000 0.500000 0.745820 Li\n0.500000 0.500000 0.246893 Mg\n0.500000 0.000000 0.752183 Mg\n0.687742 0.333896 0.735806 Mg\n0.666104 0.312258 0.235806 Mg\n0.000000 0.500000 0.252183 Mg\n0.312258 0.666104 0.735806 Mg\n0.333896 0.687742 0.235806 Mg\n0.500000 0.500000 0.746893 Mg\n0.366236 0.111525 0.892994 Si\n0.363899 0.099540 0.092499 Si\n0.127374 0.106457 0.677439 Si\n0.259222 0.191267 0.313989 Si\n0.900460 0.636101 0.592499 Si\n0.888475 0.633764 0.392994 Si\n0.808733 0.740778 0.813989 Si\n0.893543 0.872626 0.177439 Si\n0.881417 0.244234 0.888164 Si\n0.884806 0.243562 0.099453 Si\n0.243562 0.884806 0.599453 Si\n0.244234 0.881417 0.388164 Si\n0.756438 0.115194 0.599453 Si\n0.755766 0.118583 0.388164 Si\n0.115194 0.756438 0.099453 Si\n0.118583 0.755766 0.888164 Si\n0.191267 0.259222 0.813989 Si\n0.106457 0.127374 0.177439 Si\n0.099540 0.363899 0.592499 Si\n0.111525 0.366236 0.392994 Si\n0.872626 0.893543 0.677439 Si\n0.740778 0.808733 0.313989 Si\n0.633764 0.888475 0.892994 Si\n0.636101 0.900460 0.092499 Si\n0.236957 0.163085 0.886953 O\n0.221362 0.135723 0.094283 O\n0.222712 0.025575 0.637560 O\n0.221869 0.023386 0.354166 O\n0.489523 0.350374 0.577303 O\n0.512814 0.349386 0.666981 O\n0.437699 0.317746 0.317661 O\n0.447889 0.165642 0.993094 O\n0.480792 0.156108 0.174174 O\n0.495213 0.174153 0.815653 O\n0.682254 0.562301 0.817661 O\n0.650614 0.487186 0.166981 O\n0.864277 0.778638 0.594283 O\n0.836915 0.763043 0.386953 O\n0.649626 0.510477 0.077303 O\n0.834358 0.552111 0.493094 O\n0.976614 0.778131 0.854166 O\n0.974425 0.777288 0.137560 O\n0.843892 0.519208 0.674174 O\n0.825847 0.504787 0.315653 O\n0.651025 0.143870 0.667758 O\n0.646970 0.156464 0.329701 O\n0.085109 0.725676 0.589252 O\n0.073908 0.730046 0.387646 O\n0.690903 0.076157 0.493934 O\n0.843536 0.353030 0.829701 O\n0.856130 0.348975 0.167758 O\n0.923843 0.309097 0.993934 O\n0.269954 0.926092 0.887646 O\n0.274324 0.914891 0.089252 O\n0.730046 0.073908 0.887646 O\n0.725676 0.085109 0.089252 O\n0.076157 0.690903 0.993934 O\n0.156464 0.646970 0.829701 O\n0.143870 0.651025 0.167758 O\n0.309097 0.923843 0.493934 O\n0.914891 0.274324 0.589252 O\n0.926092 0.269954 0.387646 O\n0.348975 0.856130 0.667758 O\n0.353030 0.843536 0.329701 O\n0.156108 0.480792 0.674174 O\n0.174153 0.495213 0.315653 O\n0.023386 0.221869 0.854166 O\n0.025575 0.222712 0.137560 O\n0.165642 0.447889 0.493094 O\n0.350374 0.489523 0.077303 O\n0.135723 0.221362 0.594283 O\n0.163085 0.236957 0.386953 O\n0.317746 0.437699 0.817661 O\n0.349386 0.512814 0.166981 O\n0.519208 0.843892 0.174174 O\n0.504787 0.825847 0.815653 O\n0.552111 0.834358 0.993094 O\n0.487186 0.650614 0.666981 O\n0.562301 0.682254 0.317661 O\n0.510477 0.649626 0.577303 O\n0.777288 0.974425 0.637560 O\n0.778131 0.976614 0.354166 O\n0.763043 0.836915 0.886953 O\n0.778638 0.864277 0.094283 O\n",
"nsites": 100,
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"elements": [
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"chemical_system": "Li-Mg-Na-O-Si",
"density": 2.475186741589693,
"density_atomic": 0.07527192338819573,
"volume": 1328.5166035186257,
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"formula_full": "Na6 Li2 Mg8 Si24 O60",
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"energy_uncorrected": -686.17258522,
"band_gap": 0.0883000000000002,
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"updated_at": "2021-11-28T01:38:29.308000Z",
"spacegroup": 37
},
{
"id": "mp-556164",
"created_at": "2022-09-04T14:48:06.018752Z",
"structure_string": "Si2 Ag8 O8\n1.0\n7.461899 0.000000 0.000000\n0.000000 7.461899 0.000000\n0.000000 0.000000 4.967752\nSi Ag O\n2 8 8\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.318912 0.886774 0.953797 Ag\n0.818912 0.386774 0.546203 Ag\n0.181088 0.613226 0.546203 Ag\n0.386774 0.181088 0.453797 Ag\n0.613226 0.818912 0.453797 Ag\n0.113226 0.318912 0.046203 Ag\n0.681088 0.113226 0.953797 Ag\n0.886774 0.681088 0.046203 Ag\n0.561467 0.327711 0.189295 O\n0.172289 0.061467 0.689295 O\n0.672289 0.561467 0.810705 O\n0.938533 0.172289 0.310705 O\n0.827711 0.938533 0.689295 O\n0.438533 0.672289 0.189295 O\n0.327711 0.438533 0.810705 O\n0.061467 0.827711 0.310705 O\n",
"nsites": 18,
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"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-O-Si",
"density": 6.286132219966964,
"density_atomic": 0.06507495335249797,
"volume": 276.6041168327484,
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"formula_full": "Si2 Ag8 O8",
"formula_reduced": "Si(AgO)4",
"formula_anonymous": "AB4C4",
"energy": -96.24969912,
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"spacegroup": 86
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{
"id": "mp-685513",
"created_at": "2022-09-04T14:48:06.034063Z",
"structure_string": "Pr24 Mn4 S40\n1.0\n7.442398 0.000000 0.000000\n-2.399535 7.058503 0.000000\n-2.744606 -3.308497 30.329580\nPr Mn S\n24 4 40\ndirect\n0.820264 0.196559 0.025744 Pr\n0.003894 0.636388 0.126059 Pr\n0.423149 0.792115 0.224383 Pr\n0.466733 0.589091 0.076338 Pr\n0.603647 0.237427 0.325827 Pr\n0.023347 0.382815 0.431141 Pr\n0.823566 0.081007 0.150711 Pr\n0.074753 0.200638 0.272161 Pr\n0.186086 0.825574 0.524406 Pr\n0.634295 0.006463 0.623941 Pr\n0.424127 0.674677 0.349499 Pr\n0.677322 0.810673 0.472885 Pr\n0.012035 0.878862 0.373324 Pr\n0.802699 0.429273 0.724471 Pr\n0.225221 0.598179 0.826491 Pr\n0.269432 0.396746 0.669787 Pr\n0.596463 0.457403 0.569455 Pr\n0.400740 0.019417 0.924538 Pr\n0.628402 0.875669 0.753982 Pr\n0.189818 0.076195 0.779235 Pr\n0.079803 0.823111 0.648639 Pr\n0.214475 0.456799 0.949529 Pr\n0.805314 0.685745 0.973936 Pr\n0.682856 0.428123 0.852866 Pr\n0.406216 0.257141 0.172205 Mn\n0.283318 0.031453 0.051245 Mn\n0.857055 0.602313 0.248138 Mn\n0.471413 0.239011 0.456677 Mn\n0.182313 0.287208 0.107166 S\n0.671976 0.312317 0.100665 S\n0.665506 0.645323 0.177238 S\n0.269531 0.915179 0.299971 S\n0.127517 0.988660 0.195050 S\n0.841935 0.855141 0.072745 S\n0.655077 0.179287 0.225162 S\n0.081012 0.572394 0.030712 S\n0.388509 0.890311 0.122944 S\n0.982315 0.495993 0.319888 S\n0.266231 0.266541 0.372469 S\n0.846000 0.508467 0.498124 S\n0.711998 0.568496 0.396033 S\n0.447120 0.459670 0.271646 S\n0.276412 0.759337 0.426768 S\n0.066826 0.474740 0.203951 S\n0.562788 0.086029 0.521844 S\n0.847767 0.841309 0.571399 S\n0.458266 0.100721 0.701482 S\n0.303751 0.141092 0.600402 S\n0.762993 0.890947 0.296730 S\n0.060802 0.049140 0.466423 S\n0.891045 0.399356 0.631832 S\n0.681841 0.060927 0.400591 S\n0.459544 0.456996 0.770925 S\n0.054612 0.692430 0.901702 S\n0.902529 0.739883 0.799032 S\n0.370897 0.490714 0.494476 S\n0.655353 0.667937 0.672801 S\n0.475821 0.984454 0.829245 S\n0.314358 0.665192 0.600389 S\n0.194310 0.687088 0.729023 S\n0.088141 0.061708 0.983474 S\n0.511362 0.371392 0.000119 S\n0.957362 0.099152 0.699504 S\n0.267758 0.263594 0.869861 S\n0.899711 0.257118 0.798368 S\n0.788950 0.289419 0.932721 S\n0.541884 0.697251 0.901612 S\n0.481438 0.863218 0.002898 S\n",
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"formula_full": "Pr24 Mn4 S40",
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"spacegroup": 1
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{
"id": "mp-1096557",
"created_at": "2022-09-04T14:48:06.035866Z",
"structure_string": "Na1 Mg2 In1\n1.0\n-6.126990 6.136147 8.895032\n6.126990 -6.136147 8.895032\n6.126990 6.136147 -8.895032\nNa Mg In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.258972 0.258972 Mg\n0.000000 0.741028 0.741028 Mg\n0.000000 0.500000 0.500000 In\n",
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"volume": 1337.674452624165,
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"formula_full": "Na1 Mg2 In1",
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{
"id": "mp-1033684",
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"structure_string": "Hf1 Mg14 Sb1 O16\n1.0\n9.059592 0.000000 0.000000\n-0.000000 9.059592 -0.000000\n0.000000 0.000000 4.282705\nHf Mg Sb O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Hf\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.258056 0.500000 Mg\n0.000000 0.741944 0.500000 Mg\n0.500000 0.236109 0.500000 Mg\n0.500000 0.763891 0.500000 Mg\n0.258056 0.000000 0.500000 Mg\n0.236109 0.500000 0.500000 Mg\n0.741944 0.000000 0.500000 Mg\n0.763891 0.500000 0.500000 Mg\n0.238344 0.238344 -0.000000 Mg\n0.238344 0.761656 0.000000 Mg\n0.761656 0.238344 -0.000000 Mg\n0.761656 0.761656 0.000000 Mg\n0.000000 0.000000 0.000000 Sb\n0.292025 0.000000 -0.000000 O\n0.267771 0.500000 -0.000000 O\n0.707975 0.000000 0.000000 O\n0.732229 0.500000 0.000000 O\n0.251815 0.251815 0.500000 O\n0.251815 0.748185 0.500000 O\n0.748185 0.251815 0.500000 O\n0.748185 0.748185 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.292025 0.000000 O\n0.000000 0.707975 -0.000000 O\n0.500000 0.267771 0.000000 O\n0.500000 0.732229 -0.000000 O\n",
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{
"id": "mp-1214789",
"created_at": "2022-09-04T14:48:06.050721Z",
"structure_string": "B8 Se16\n1.0\n11.374863 0.000000 0.000000\n0.000000 7.598342 0.000000\n0.000000 4.105679 8.000779\nB Se\n8 16\ndirect\n0.632315 0.668839 0.234339 B\n0.367685 0.331161 0.765661 B\n0.132315 0.331161 0.265661 B\n0.867685 0.668839 0.734339 B\n0.865679 0.483106 0.250812 B\n0.134321 0.516894 0.749188 B\n0.365679 0.516894 0.249188 B\n0.634321 0.483106 0.750812 B\n0.465060 0.740019 0.225936 Se\n0.534940 0.259981 0.774064 Se\n0.965060 0.259981 0.274064 Se\n0.034940 0.740019 0.725936 Se\n0.697174 0.419842 0.258849 Se\n0.302826 0.580158 0.741151 Se\n0.197174 0.580158 0.241151 Se\n0.802826 0.419842 0.758849 Se\n0.920223 0.736634 0.224891 Se\n0.079777 0.263366 0.775109 Se\n0.420223 0.263366 0.275109 Se\n0.579777 0.736634 0.724891 Se\n0.733751 0.884686 0.212929 Se\n0.266249 0.115314 0.787071 Se\n0.233751 0.115314 0.287071 Se\n0.766249 0.884686 0.712929 Se\n",
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{
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"structure_string": "Cd1 C1\n1.0\n0.000000 2.593333 2.593333\n2.593333 0.000000 2.593333\n2.593333 2.593333 0.000000\nCd C\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 C\n",
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{
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