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{
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"results": [
{
"id": "mp-534982",
"created_at": "2022-09-04T14:46:02.019223Z",
"structure_string": "Al13 Si5 H14 Cl1 O34 F4\n1.0\n9.873647 0.000000 0.000000\n4.914669 8.584817 0.000000\n4.886615 2.796800 8.133117\nAl Si H Cl O F\n13 5 14 1 34 4\ndirect\n0.233475 0.601038 0.228235 Al\n0.593697 0.234783 0.236853 Al\n0.935436 0.245774 0.231187 Al\n0.227290 0.939743 0.233535 Al\n0.233668 0.228162 0.600187 Al\n0.939250 0.599862 0.213289 Al\n0.597007 0.939787 0.230187 Al\n0.232617 0.236344 0.936938 Al\n0.940417 0.215916 0.606662 Al\n0.233361 0.934961 0.595825 Al\n0.594145 0.231383 0.938296 Al\n0.234494 0.593233 0.934077 Al\n0.247033 0.252974 0.248275 Al\n0.886512 0.886580 0.342328 Si\n0.751038 0.745148 0.746812 Si\n0.343862 0.884193 0.885342 Si\n0.885798 0.339304 0.888141 Si\n0.884380 0.882205 0.882342 Si\n0.650703 0.355871 0.345070 H\n0.353597 0.650839 0.347859 H\n0.654108 0.650583 0.320081 H\n0.352051 0.346474 0.650923 H\n0.650884 0.326079 0.651361 H\n0.337262 0.646876 0.646835 H\n0.988881 0.486785 0.483935 H\n0.487968 0.063582 0.488318 H\n0.797277 0.529551 0.528313 H\n0.525752 0.811719 0.521124 H\n0.507470 0.065904 0.913133 H\n0.056767 0.466583 0.008237 H\n0.527457 0.521812 0.818900 H\n0.497183 0.496102 0.067890 H\n0.500717 0.499946 0.499413 Cl\n0.999632 0.726598 0.273941 O\n0.726202 0.998976 0.275241 O\n0.996915 0.999047 0.282968 O\n0.275170 0.996551 0.726986 O\n0.999143 0.271148 0.727597 O\n0.813560 0.808848 0.545857 O\n0.548194 0.812722 0.811502 O\n0.724391 0.275445 0.999137 O\n0.279203 0.724584 0.996302 O\n0.813703 0.543388 0.811768 O\n0.815912 0.813827 0.815065 O\n0.999644 0.271917 0.999393 O\n0.281771 0.995647 0.998531 O\n0.453711 0.455874 0.187880 O\n0.999079 0.992699 0.722806 O\n0.450085 0.184113 0.455509 O\n0.721320 0.275479 0.285291 O\n0.274946 0.721232 0.286052 O\n0.001396 0.730371 0.992328 O\n0.723719 0.995697 0.995702 O\n0.916081 0.450404 0.187205 O\n0.273033 0.285749 0.719797 O\n0.719267 0.719750 0.283219 O\n0.457299 0.904112 0.456317 O\n0.906715 0.466790 0.470023 O\n0.283413 0.717615 0.715976 O\n0.721388 0.283430 0.717498 O\n0.457531 0.182974 0.899950 O\n0.174346 0.450424 0.923787 O\n0.177149 0.167274 0.180058 O\n0.457400 0.455198 0.899737 O\n0.472865 0.172954 0.174533 O\n0.176209 0.476556 0.178805 O\n0.170378 0.175774 0.475154 O\n0.179417 0.453330 0.455428 F\n0.451838 0.901992 0.193099 F\n0.193712 0.906145 0.450362 F\n0.902706 0.195269 0.457297 F\n",
"nsites": 71,
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"elements": [
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"Si",
"H",
"Cl",
"O",
"F"
],
"chemical_system": "Al-Cl-F-H-O-Si",
"density": 2.7958426832866032,
"density_atomic": 0.10298943853653525,
"volume": 689.3910774628888,
"volume_molar": 5.847338179112084,
"formula_full": "Al13 Si5 H14 Cl1 O34 F4",
"formula_reduced": "Al13Si5H14Cl(O17F2)2",
"formula_anonymous": "AB4C5D13E14F34",
"energy": -497.09604773000007,
"energy_per_atom": -7.001352784929578,
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"energy_uncorrected": -471.27604773,
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"total_magnetization": 1.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.489000Z",
"spacegroup": 1
},
{
"id": "mp-706657",
"created_at": "2022-09-04T14:41:15.296588Z",
"structure_string": "Al13 Si5 H18 Cl1 O38\n1.0\n0.000000 7.039081 7.039081\n7.039081 0.000000 7.039081\n7.039081 7.039081 0.000000\nAl Si H Cl O\n13 5 18 1 38\ndirect\n0.765700 0.406418 0.062182 Al\n0.406418 0.765700 0.062182 Al\n0.765700 0.765700 0.062182 Al\n0.765700 0.765700 0.406418 Al\n0.765700 0.406418 0.765700 Al\n0.765700 0.062182 0.406418 Al\n0.750000 0.750000 0.750000 Al\n0.406418 0.765700 0.765700 Al\n0.406418 0.062182 0.765700 Al\n0.765700 0.062182 0.765700 Al\n0.062182 0.765700 0.406418 Al\n0.062182 0.406418 0.765700 Al\n0.062182 0.765700 0.765700 Al\n0.113295 0.113295 0.113295 Si\n0.660116 0.113295 0.113295 Si\n0.250000 0.250000 0.250000 Si\n0.113295 0.113295 0.660116 Si\n0.113295 0.660116 0.113295 Si\n0.480184 0.480184 0.130246 H\n0.909386 0.480184 0.130246 H\n0.651869 0.348131 0.348131 H\n0.480184 0.909386 0.130246 H\n0.651869 0.348131 0.651869 H\n0.348131 0.651869 0.348131 H\n0.651869 0.651869 0.348131 H\n0.909386 0.480184 0.480184 H\n0.348131 0.651869 0.651869 H\n0.480184 0.480184 0.909386 H\n0.480184 0.909386 0.480184 H\n0.480184 0.130246 0.480184 H\n0.909386 0.130246 0.480184 H\n0.480184 0.130246 0.909386 H\n0.348131 0.348131 0.651869 H\n0.130246 0.480184 0.480184 H\n0.130246 0.909386 0.480184 H\n0.130246 0.480184 0.909386 H\n0.500000 0.500000 0.500000 Cl\n0.722221 0.277779 0.277779 O\n0.544773 0.544773 0.099538 O\n0.810915 0.544773 0.099538 O\n0.544773 0.810915 0.099538 O\n0.277779 0.722221 0.277779 O\n0.722221 0.722221 0.277779 O\n0.722221 0.277779 0.722221 O\n0.275296 0.001993 0.001993 O\n0.720718 0.001993 0.001993 O\n0.810915 0.544773 0.544773 O\n0.001993 0.001993 0.275296 O\n0.001993 0.275296 0.001993 O\n0.720718 0.001993 0.275296 O\n0.720718 0.275296 0.001993 O\n0.824732 0.824732 0.525805 O\n0.824732 0.525805 0.824732 O\n0.544773 0.544773 0.810915 O\n0.544773 0.810915 0.544773 O\n0.182681 0.182681 0.182681 O\n0.451958 0.182681 0.182681 O\n0.277779 0.722221 0.722221 O\n0.182681 0.451958 0.182681 O\n0.182681 0.182681 0.451958 O\n0.544773 0.099538 0.544773 O\n0.810915 0.099538 0.544773 O\n0.525805 0.824732 0.824732 O\n0.824732 0.824732 0.824732 O\n0.275296 0.720718 0.001993 O\n0.001993 0.001993 0.720718 O\n0.275296 0.001993 0.720718 O\n0.001993 0.720718 0.001993 O\n0.544773 0.099538 0.810915 O\n0.001993 0.275296 0.720718 O\n0.001993 0.720718 0.275296 O\n0.277779 0.277779 0.722221 O\n0.099538 0.544773 0.544773 O\n0.099538 0.810915 0.544773 O\n0.099538 0.544773 0.810915 O\n",
"nsites": 75,
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"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-O-Si",
"density": 2.744165791653838,
"density_atomic": 0.10751854521641323,
"volume": 697.5540810103045,
"volume_molar": 5.6010251514086615,
"formula_full": "Al13 Si5 H18 Cl1 O38",
"formula_reduced": "Al13Si5H18ClO38",
"formula_anonymous": "AB5C13D18E38",
"energy": -521.6425870099999,
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"band_gap": 4.268800000000001,
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"updated_at": "2021-11-28T01:35:26.053000Z",
"spacegroup": 216
},
{
"id": "mp-28790",
"created_at": "2022-09-04T14:40:12.156964Z",
"structure_string": "Al26 Tl6 S42\n1.0\n7.573534 12.790093 0.000000\n-7.573534 12.790093 0.000000\n0.000000 2.225807 9.118867\nAl Tl S\n26 6 42\ndirect\n0.821090 0.356057 0.301449 Al\n0.356057 0.821090 0.301449 Al\n0.776961 0.283849 0.966003 Al\n0.283849 0.776961 0.966003 Al\n0.791091 0.532655 0.947905 Al\n0.532655 0.791091 0.947905 Al\n0.139904 0.897392 0.631135 Al\n0.897392 0.139904 0.631135 Al\n0.848654 0.593669 0.285010 Al\n0.593669 0.848654 0.285010 Al\n0.594594 0.594594 0.285665 Al\n0.399626 0.901095 0.633352 Al\n0.901095 0.399626 0.633352 Al\n0.517639 0.052498 0.962675 Al\n0.052498 0.517639 0.962675 Al\n0.286611 0.286611 0.955925 Al\n0.094524 0.845433 0.288132 Al\n0.845433 0.094524 0.288132 Al\n0.586035 0.093368 0.297305 Al\n0.093368 0.586035 0.297305 Al\n0.652499 0.151593 0.630941 Al\n0.151593 0.652499 0.630941 Al\n0.401015 0.147253 0.622053 Al\n0.147253 0.401015 0.622053 Al\n0.539638 0.290129 0.936377 Al\n0.290129 0.539638 0.936377 Al\n0.182849 0.182849 0.405940 Tl\n0.111588 0.111588 0.957541 Tl\n0.548969 0.548969 0.720193 Tl\n0.419126 0.419126 0.379379 Tl\n0.820893 0.820893 0.610656 Tl\n0.889960 0.889960 0.039655 Tl\n0.051154 0.807461 0.706003 S\n0.807461 0.051154 0.706003 S\n0.351705 0.119045 0.041580 S\n0.119045 0.351705 0.041580 S\n0.617432 0.617432 0.033444 S\n0.915160 0.421342 0.374539 S\n0.421342 0.915160 0.374539 S\n0.857546 0.363358 0.048257 S\n0.363358 0.857546 0.048257 S\n0.555982 0.309461 0.692451 S\n0.309461 0.555982 0.692451 S\n0.301544 0.813965 0.711320 S\n0.813965 0.301544 0.711320 S\n0.798222 0.554512 0.707385 S\n0.554512 0.798222 0.707385 S\n0.674370 0.674370 0.363560 S\n0.305544 0.062490 0.687998 S\n0.062490 0.305544 0.687998 S\n0.060667 0.060667 0.681283 S\n0.609077 0.117281 0.040523 S\n0.117281 0.609077 0.040523 S\n0.874171 0.605750 0.031866 S\n0.605750 0.874171 0.031866 S\n0.117347 0.871960 0.043721 S\n0.871960 0.117347 0.043721 S\n0.308748 0.308748 0.702538 S\n0.056574 0.559625 0.711781 S\n0.559625 0.056574 0.711781 S\n0.166625 0.671668 0.374262 S\n0.671668 0.166625 0.374262 S\n0.607257 0.369376 0.025478 S\n0.369376 0.607257 0.025478 S\n0.366409 0.366409 0.033048 S\n0.656247 0.431069 0.383807 S\n0.431069 0.656247 0.383807 S\n0.921582 0.675518 0.350130 S\n0.675518 0.921582 0.350130 S\n0.181969 0.912155 0.375281 S\n0.912155 0.181969 0.375281 S\n0.421733 0.186931 0.379208 S\n0.186931 0.421733 0.379208 S\n0.923122 0.923122 0.354920 S\n",
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"elements": [
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],
"chemical_system": "Al-S-Tl",
"density": 3.0779214952768656,
"density_atomic": 0.041887897366296896,
"volume": 1766.6200657648808,
"volume_molar": 14.376803656049418,
"formula_full": "Al26 Tl6 S42",
"formula_reduced": "Al13(TlS7)3",
"formula_anonymous": "A3B13C21",
"energy": -381.61687925,
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"updated_at": "2021-11-28T01:34:56.979000Z",
"spacegroup": 8
},
{
"id": "mp-645302",
"created_at": "2022-09-04T14:39:05.676173Z",
"structure_string": "Al112 Co40 Si16\n1.0\n7.366595 0.000000 0.000000\n0.000000 13.948032 0.000000\n0.000000 0.000000 23.170396\nAl Co Si\n112 40 16\ndirect\n0.491061 0.345542 0.840247 Al\n0.031338 0.038008 0.659619 Al\n0.273213 0.933378 0.581482 Al\n0.293275 0.392579 0.083064 Al\n0.968662 0.961992 0.159619 Al\n0.903975 0.763255 0.079233 Al\n0.991061 0.154458 0.159753 Al\n0.773213 0.566622 0.081482 Al\n0.187880 0.558860 0.151621 Al\n0.226787 0.433378 0.581482 Al\n0.687880 0.941140 0.848379 Al\n0.508939 0.654458 0.340247 Al\n0.773213 0.566622 0.418518 Al\n0.991061 0.154458 0.340247 Al\n0.812120 0.441140 0.651621 Al\n0.234034 0.694685 0.250000 Al\n0.910810 0.203394 0.475552 Al\n0.255207 0.711357 0.072059 Al\n0.589190 0.703394 0.475552 Al\n0.626068 0.964283 0.529982 Al\n0.744792 0.288643 0.927941 Al\n0.100962 0.618339 0.918942 Al\n0.206725 0.892579 0.416936 Al\n0.968662 0.961992 0.340381 Al\n0.261026 0.676931 0.688478 Al\n0.738974 0.323069 0.188478 Al\n0.187880 0.558860 0.348379 Al\n0.738974 0.323069 0.311522 Al\n0.126068 0.535717 0.470018 Al\n0.265966 0.194685 0.250000 Al\n0.261026 0.676931 0.811522 Al\n0.255207 0.711357 0.427941 Al\n0.100962 0.618339 0.581058 Al\n0.744792 0.288643 0.572059 Al\n0.706725 0.607421 0.916936 Al\n0.626068 0.964283 0.970018 Al\n0.607245 0.153713 0.186364 Al\n0.293275 0.392579 0.416936 Al\n0.812120 0.441140 0.848379 Al\n0.508939 0.654458 0.159753 Al\n0.089191 0.796606 0.975552 Al\n0.726787 0.066622 0.081482 Al\n0.206725 0.892579 0.083064 Al\n0.687880 0.941140 0.651621 Al\n0.600962 0.881661 0.418942 Al\n0.226787 0.433378 0.918518 Al\n0.531338 0.461992 0.340381 Al\n0.244792 0.211357 0.072059 Al\n0.107245 0.346287 0.686364 Al\n0.793275 0.107421 0.583064 Al\n0.093045 0.339265 0.185817 Al\n0.919603 0.505415 0.750000 Al\n0.244792 0.211357 0.427941 Al\n0.373932 0.035717 0.470018 Al\n0.080397 0.494585 0.250000 Al\n0.273213 0.933378 0.918518 Al\n0.593045 0.160735 0.814183 Al\n0.903975 0.763255 0.420767 Al\n0.892755 0.653713 0.186364 Al\n0.126068 0.535717 0.029982 Al\n0.468662 0.538008 0.659619 Al\n0.410809 0.296606 0.975552 Al\n0.312120 0.058860 0.348379 Al\n0.873932 0.464283 0.970018 Al\n0.531338 0.461992 0.159619 Al\n0.107245 0.346287 0.813636 Al\n0.419603 0.994585 0.250000 Al\n0.093045 0.339265 0.314183 Al\n0.761026 0.823069 0.188478 Al\n0.403975 0.736745 0.579233 Al\n0.580397 0.005415 0.750000 Al\n0.706725 0.607421 0.583064 Al\n0.589190 0.703394 0.024448 Al\n0.596025 0.263255 0.079233 Al\n0.755208 0.788643 0.572059 Al\n0.096025 0.236745 0.920767 Al\n0.399038 0.118339 0.918942 Al\n0.392755 0.846287 0.813636 Al\n0.600962 0.881661 0.081058 Al\n0.238974 0.176931 0.811522 Al\n0.238974 0.176931 0.688478 Al\n0.596025 0.263255 0.420767 Al\n0.607245 0.153713 0.313636 Al\n0.008939 0.845542 0.840247 Al\n0.406955 0.839265 0.185817 Al\n0.899038 0.381661 0.081058 Al\n0.399038 0.118339 0.581058 Al\n0.096025 0.236745 0.579233 Al\n0.765966 0.305315 0.750000 Al\n0.761026 0.823069 0.311522 Al\n0.089191 0.796606 0.524448 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},
{
"id": "mp-1247832",
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{
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]
}