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{
"id": "mp-1244983",
"created_at": "2022-09-04T14:40:22.989369Z",
"structure_string": "Fe40 O40\n1.0\n10.625443 -0.815077 0.225835\n-0.794983 10.421934 -0.328808\n0.186648 -0.317377 9.938067\nFe O\n40 40\ndirect\n0.114982 0.855735 0.106376 Fe\n0.238320 0.645732 0.834401 Fe\n0.997912 0.057635 0.842628 Fe\n0.840013 0.980933 0.150545 Fe\n0.059962 0.983699 0.427887 Fe\n0.136866 0.854298 0.668495 Fe\n0.894985 0.566506 0.070166 Fe\n0.845537 0.754345 0.308046 Fe\n0.316216 0.468353 0.117156 Fe\n0.403274 0.416315 0.788998 Fe\n0.570079 0.448352 0.278073 Fe\n0.677809 0.304148 0.593623 Fe\n0.475229 0.789783 0.699670 Fe\n0.564726 0.938180 0.287790 Fe\n0.173049 0.183524 0.641788 Fe\n0.881988 0.269620 0.051153 Fe\n0.887619 0.384193 0.774986 Fe\n0.282457 0.951052 0.919888 Fe\n0.873391 0.197612 0.423023 Fe\n0.140320 0.670418 0.330634 Fe\n0.576025 0.963797 0.989974 Fe\n0.457876 0.692797 0.356420 Fe\n0.729171 0.096475 0.773076 Fe\n0.124692 0.335329 0.898451 Fe\n0.347343 0.506927 0.536795 Fe\n0.715457 0.812888 0.838142 Fe\n0.685444 0.580327 0.559068 Fe\n0.317297 0.911186 0.445764 Fe\n0.398625 0.767762 0.092028 Fe\n0.601525 0.308793 0.972058 Fe\n0.957426 0.737631 0.864804 Fe\n0.649712 0.189309 0.264611 Fe\n0.676970 0.920278 0.538347 Fe\n0.997698 0.540907 0.574869 Fe\n0.619169 0.607441 0.028070 Fe\n0.835509 0.481928 0.341477 Fe\n0.134480 0.356480 0.396184 Fe\n0.121102 0.154850 0.176337 Fe\n0.416282 0.105716 0.155765 Fe\n0.418246 0.208408 0.506809 Fe\n0.388639 0.585544 0.718316 O\n0.536136 0.459084 0.919131 O\n0.064123 0.660599 0.729293 O\n0.963407 0.622129 0.257110 O\n0.245217 0.038553 0.097658 O\n0.277429 0.064024 0.555032 O\n0.040891 0.017340 0.651193 O\n0.793539 0.665026 0.937032 O\n0.524144 0.552626 0.446474 O\n0.526347 0.282967 0.152278 O\n0.689745 0.350799 0.394970 O\n0.778380 0.973050 0.962555 O\n0.262553 0.316964 0.517099 O\n0.549385 0.754909 0.966217 O\n0.669028 0.759690 0.649025 O\n0.195324 0.350220 0.214248 O\n0.959682 0.387060 0.437663 O\n0.299967 0.830799 0.766205 O\n0.029507 0.273153 0.735228 O\n0.747209 0.122343 0.570126 O\n0.985490 0.911909 0.236983 O\n0.059334 0.163096 0.376885 O\n0.756659 0.256982 0.892976 O\n0.578507 0.967952 0.787324 O\n0.255687 0.486917 0.935840 O\n0.488140 0.850063 0.483422 O\n0.316639 0.775633 0.276311 O\n0.504906 0.328179 0.652882 O\n0.484467 0.096279 0.352502 O\n0.730579 0.886641 0.325034 O\n0.042788 0.187071 0.000426 O\n0.179190 0.542576 0.465274 O\n0.973858 0.431419 0.962042 O\n0.803935 0.481575 0.650436 O\n0.267873 0.260122 0.802603 O\n0.066151 0.901018 0.910140 O\n0.466950 0.590552 0.171502 O\n0.719730 0.553482 0.169467 O\n0.828117 0.175747 0.215848 O\n0.126736 0.825737 0.464301 O\n",
"nsites": 80,
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"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.367429083951232,
"density_atomic": 0.073217321633868,
"volume": 1092.6376192788039,
"volume_molar": 8.225021928710307,
"formula_full": "Fe40 O40",
"formula_reduced": "FeO",
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"band_gap": 0.2905000000000002,
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"updated_at": "2021-11-28T01:34:53.474000Z",
"spacegroup": 1
},
{
"id": "mp-764556",
"created_at": "2022-09-04T14:40:32.802089Z",
"structure_string": "Li5 Fe7 O3 F13\n1.0\n3.035485 5.372613 0.000000\n-3.035485 5.372613 0.000000\n0.000000 3.492762 10.223667\nLi Fe O F\n5 7 3 13\ndirect\n0.010450 0.010450 0.988091 Li\n0.117288 0.117288 0.631484 Li\n0.598765 0.598765 0.132991 Li\n0.525533 0.525533 0.507617 Li\n0.557062 0.557062 0.808550 Li\n0.317848 0.317848 0.063570 Fe\n0.060882 0.060882 0.313073 Fe\n0.562993 0.063566 0.313096 Fe\n0.063566 0.562993 0.313096 Fe\n0.609668 0.026175 0.807199 Fe\n0.026175 0.609668 0.807199 Fe\n0.815101 0.815101 0.560629 Fe\n0.403724 0.403724 0.199826 O\n0.724369 0.724369 0.425826 O\n0.927252 0.927252 0.676892 O\n0.177412 0.177412 0.433490 F\n0.202359 0.695257 0.431786 F\n0.695257 0.202359 0.431786 F\n0.422859 0.936918 0.187611 F\n0.936918 0.422859 0.187611 F\n0.209232 0.209232 0.932368 F\n0.431458 0.431458 0.706049 F\n0.950633 0.950633 0.185369 F\n0.676455 0.187155 0.931538 F\n0.187155 0.676455 0.931538 F\n0.922523 0.445707 0.701157 F\n0.445707 0.922523 0.701157 F\n0.671357 0.671357 0.939404 F\n",
"nsites": 28,
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"elements": [
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"O",
"F"
],
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"density": 3.5883225350055366,
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"volume_molar": 7.172048402653504,
"formula_full": "Li5 Fe7 O3 F13",
"formula_reduced": "Li5Fe7O3F13",
"formula_anonymous": "A3B5C7D13",
"energy": -177.0134649,
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"updated_at": "2021-11-28T01:34:53.474000Z",
"spacegroup": 8
},
{
"id": "mp-1225910",
"created_at": "2022-09-04T14:40:09.036407Z",
"structure_string": "Gd1 V2 Fe10\n1.0\n0.000000 0.000000 4.706450\n-4.254057 4.218150 2.353225\n-4.254057 -4.218150 -2.353225\nGd V Fe\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.358949 0.358949 V\n0.000000 0.641051 0.641051 V\n0.725768 0.774232 0.225768 Fe\n0.274232 0.225768 0.774232 Fe\n0.500000 0.772199 0.772199 Fe\n0.500000 0.227801 0.227801 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640422 0.359578 0.640422 Fe\n0.359578 0.640422 0.359578 Fe\n",
"nsites": 13,
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"elements": [
"Gd",
"V",
"Fe"
],
"chemical_system": "Fe-Gd-V",
"density": 8.037707190346,
"density_atomic": 0.07696523207558344,
"volume": 168.9074358566657,
"volume_molar": 7.824495031842401,
"formula_full": "Gd1 V2 Fe10",
"formula_reduced": "Gd(VFe5)2",
"formula_anonymous": "AB2C10",
"energy": -117.56917703000002,
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"updated_at": "2021-11-28T01:34:53.474000Z",
"spacegroup": 71
},
{
"id": "mp-1195350",
"created_at": "2022-09-04T14:40:19.800327Z",
"structure_string": "Cs8 Cd8 In8 Te24\n1.0\n6.452436 6.453845 0.000000\n-6.452436 6.453845 0.000000\n0.000000 3.216703 24.637782\nCs Cd In Te\n8 8 8 24\ndirect\n0.730771 0.106488 0.076446 Cs\n0.893512 0.269229 0.423554 Cs\n0.269229 0.893512 0.923554 Cs\n0.106488 0.730771 0.576446 Cs\n0.730842 0.605297 0.076423 Cs\n0.394703 0.269158 0.423577 Cs\n0.269158 0.394703 0.923577 Cs\n0.605297 0.730842 0.576423 Cs\n0.939758 0.060242 0.250000 Cd\n0.060242 0.939758 0.750000 Cd\n0.435392 0.564608 0.250000 Cd\n0.564608 0.435392 0.750000 Cd\n0.939681 0.564925 0.249984 Cd\n0.435075 0.060319 0.250016 Cd\n0.060319 0.435075 0.750016 Cd\n0.564925 0.939681 0.749984 Cd\n0.219615 0.844488 0.122407 In\n0.155512 0.780385 0.377593 In\n0.780385 0.155512 0.877593 In\n0.844488 0.219615 0.622407 In\n0.219471 0.344387 0.122493 In\n0.655613 0.780529 0.377507 In\n0.780529 0.655613 0.877507 In\n0.344387 0.219471 0.622493 In\n0.237139 0.111866 0.052499 Te\n0.888134 0.762861 0.447501 Te\n0.762861 0.888134 0.947501 Te\n0.111866 0.237139 0.552499 Te\n0.937830 0.330125 0.179860 Te\n0.669875 0.062170 0.320140 Te\n0.062170 0.669875 0.820140 Te\n0.330125 0.937830 0.679860 Te\n0.236739 0.611903 0.052502 Te\n0.388097 0.763261 0.447498 Te\n0.763261 0.388097 0.947498 Te\n0.611903 0.236739 0.552502 Te\n0.473003 0.830037 0.179523 Te\n0.169963 0.526997 0.320477 Te\n0.526997 0.169963 0.820477 Te\n0.830037 0.473003 0.679523 Te\n0.472441 0.330004 0.179815 Te\n0.669996 0.527559 0.320185 Te\n0.527559 0.669996 0.820185 Te\n0.330004 0.472441 0.679815 Te\n0.937320 0.830282 0.179434 Te\n0.169718 0.062680 0.320566 Te\n0.062680 0.169718 0.820566 Te\n0.830282 0.937320 0.679434 Te\n",
"nsites": 48,
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"elements": [
"Cs",
"Cd",
"In",
"Te"
],
"chemical_system": "Cd-Cs-In-Te",
"density": 4.809675124342979,
"density_atomic": 0.023392002251018604,
"volume": 2051.9833866684003,
"volume_molar": 25.744443316038776,
"formula_full": "Cs8 Cd8 In8 Te24",
"formula_reduced": "CsCdInTe3",
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"energy": -153.15579658,
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"updated_at": "2021-11-28T01:34:53.473000Z",
"spacegroup": 15
},
{
"id": "mp-505765",
"created_at": "2022-09-04T14:40:11.344050Z",
"structure_string": "Ba20 Co20 N20\n1.0\n5.474483 0.000000 0.000000\n0.000000 9.708852 0.000000\n0.000000 0.000000 23.620387\nBa Co N\n20 20 20\ndirect\n0.005426 0.998148 0.250000 Ba\n0.506541 0.158906 0.451428 Ba\n0.959848 0.671938 0.848985 Ba\n0.540152 0.171938 0.848985 Ba\n0.493459 0.841094 0.548572 Ba\n0.993459 0.658906 0.048572 Ba\n0.040152 0.328062 0.348985 Ba\n0.459848 0.828062 0.151015 Ba\n0.959848 0.671938 0.651015 Ba\n0.006541 0.341094 0.951428 Ba\n0.459848 0.828062 0.348985 Ba\n0.006541 0.341094 0.548572 Ba\n0.040152 0.328062 0.151015 Ba\n0.993459 0.658906 0.451428 Ba\n0.493459 0.841094 0.951428 Ba\n0.494574 0.498148 0.250000 Ba\n0.540152 0.171938 0.651015 Ba\n0.505426 0.501852 0.750000 Ba\n0.994574 0.001852 0.750000 Ba\n0.506541 0.158906 0.048572 Ba\n0.456962 0.849515 0.802071 Co\n0.543038 0.150485 0.302071 Co\n0.043038 0.349515 0.802071 Co\n0.042088 0.993182 0.897498 Co\n0.957912 0.006818 0.397498 Co\n0.457912 0.493182 0.897498 Co\n0.956962 0.650485 0.197929 Co\n0.457912 0.493182 0.602502 Co\n0.542088 0.506818 0.397498 Co\n0.042088 0.993182 0.602502 Co\n0.043038 0.349515 0.697929 Co\n0.000000 0.000000 0.500000 Co\n0.543038 0.150485 0.197929 Co\n0.956962 0.650485 0.302071 Co\n0.456962 0.849515 0.697929 Co\n0.000000 0.000000 0.000000 Co\n0.542088 0.506818 0.102502 Co\n0.957912 0.006818 0.102502 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.251903 0.921254 0.850532 N\n0.751903 0.578746 0.350532 N\n0.682242 0.570329 0.557245 N\n0.248097 0.421254 0.850532 N\n0.337356 0.223281 0.250000 N\n0.817758 0.070329 0.557245 N\n0.162644 0.723281 0.250000 N\n0.662644 0.776719 0.750000 N\n0.682242 0.570329 0.942755 N\n0.748097 0.078746 0.149468 N\n0.751903 0.578746 0.149468 N\n0.317758 0.429671 0.442755 N\n0.182242 0.929671 0.442755 N\n0.817758 0.070329 0.942755 N\n0.748097 0.078746 0.350532 N\n0.837356 0.276719 0.750000 N\n0.248097 0.421254 0.649468 N\n0.182242 0.929671 0.057245 N\n0.251903 0.921254 0.649468 N\n0.317758 0.429671 0.057245 N\n",
"nsites": 60,
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],
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"formula_full": "Ba20 Co20 N20",
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{
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"created_at": "2022-09-04T14:40:22.508522Z",
"structure_string": "Al4 P4 O20\n1.0\n3.581977 3.581397 0.000000\n-3.581977 3.581397 0.000000\n0.000000 2.301064 14.993473\nAl P O\n4 4 20\ndirect\n0.378283 0.621717 0.750000 Al\n0.621717 0.378283 0.250000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.452665 0.161690 0.626352 P\n0.838310 0.547335 0.873648 P\n0.547335 0.838310 0.373648 P\n0.161690 0.452665 0.126352 P\n0.443521 0.953287 0.708274 O\n0.046713 0.556479 0.791726 O\n0.556479 0.046713 0.291726 O\n0.953287 0.443521 0.208274 O\n0.465060 0.439481 0.658856 O\n0.560519 0.534940 0.841144 O\n0.534940 0.560520 0.341144 O\n0.439480 0.465060 0.158856 O\n0.190697 0.146138 0.582472 O\n0.853862 0.809303 0.917528 O\n0.809303 0.853862 0.417528 O\n0.146138 0.190697 0.082472 O\n0.692344 0.125277 0.559289 O\n0.874723 0.307656 0.940711 O\n0.307656 0.874723 0.440711 O\n0.125277 0.692344 0.059289 O\n0.989037 0.714929 0.591285 O\n0.285071 0.010963 0.908715 O\n0.010963 0.285071 0.408715 O\n0.714929 0.989037 0.091285 O\n",
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{
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