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{
"id": "mp-761105",
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{
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"structure_string": "Cs2 Ta2 S6\n1.0\n3.744248 -6.485229 0.000000\n3.744248 6.485229 0.000000\n0.000000 0.000000 6.061283\nCs Ta S\n2 2 6\ndirect\n0.666667 0.333333 0.249633 Cs\n0.333333 0.666667 0.749633 Cs\n0.000000 0.000000 0.544635 Ta\n0.000000 0.000000 0.044635 Ta\n0.305808 0.152904 0.746477 S\n0.847096 0.694192 0.746477 S\n0.847096 0.152904 0.746477 S\n0.694192 0.847096 0.246477 S\n0.152904 0.305808 0.246477 S\n0.152904 0.847096 0.246477 S\n",
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},
{
"id": "mp-1043416",
"created_at": "2022-09-04T14:44:01.083361Z",
"structure_string": "Si16 Sb4 O40\n1.0\n7.416713 0.000000 0.000000\n0.000000 7.416713 0.000000\n0.000000 0.000000 16.273540\nSi Sb O\n16 4 40\ndirect\n0.173784 0.256193 0.653795 Si\n0.826216 0.743807 0.653795 Si\n0.256193 0.173784 0.846205 Si\n0.756193 0.326216 0.653795 Si\n0.243807 0.673784 0.653795 Si\n0.326216 0.756193 0.846205 Si\n0.673784 0.243807 0.846205 Si\n0.743807 0.826216 0.846205 Si\n0.326216 0.243807 0.346205 Si\n0.673784 0.756193 0.346205 Si\n0.243807 0.326216 0.153795 Si\n0.743807 0.173784 0.346205 Si\n0.256193 0.826216 0.346205 Si\n0.173784 0.743807 0.153795 Si\n0.826216 0.256193 0.153795 Si\n0.756193 0.673784 0.153795 Si\n0.500000 0.000000 0.560152 Sb\n0.000000 0.500000 0.939848 Sb\n0.000000 0.500000 0.439848 Sb\n0.500000 0.000000 0.060152 Sb\n0.263549 0.099684 0.596822 O\n0.736451 0.900316 0.596822 O\n0.099684 0.263549 0.903178 O\n0.599684 0.236451 0.596822 O\n0.400316 0.763549 0.596822 O\n0.236451 0.599684 0.903178 O\n0.763549 0.400316 0.903178 O\n0.900316 0.736451 0.903178 O\n0.236451 0.400316 0.403178 O\n0.763549 0.599684 0.403178 O\n0.400316 0.236451 0.096822 O\n0.900316 0.263549 0.403178 O\n0.099684 0.736451 0.403178 O\n0.263549 0.900316 0.096822 O\n0.736451 0.099684 0.096822 O\n0.251986 0.041743 0.366460 O\n0.599684 0.763549 0.096822 O\n0.751986 0.541743 0.633540 O\n0.458257 0.248014 0.866460 O\n0.958257 0.251986 0.633540 O\n0.041743 0.748014 0.633540 O\n0.251986 0.958257 0.866460 O\n0.748014 0.041743 0.866460 O\n0.541743 0.751986 0.866460 O\n0.710275 0.710275 0.250000 O\n0.789725 0.210275 0.250000 O\n0.210275 0.789725 0.250000 O\n0.289725 0.289725 0.250000 O\n0.789725 0.789725 0.750000 O\n0.710275 0.289725 0.750000 O\n0.289725 0.710275 0.750000 O\n0.210275 0.210275 0.750000 O\n0.958257 0.748014 0.133540 O\n0.751986 0.458257 0.133540 O\n0.248014 0.541743 0.133540 O\n0.458257 0.751986 0.366460 O\n0.541743 0.248014 0.366460 O\n0.041743 0.251986 0.133540 O\n0.748014 0.958257 0.366460 O\n0.248014 0.458257 0.633540 O\n",
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"formula_full": "Si16 Sb4 O40",
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},
{
"id": "mp-1180620",
"created_at": "2022-09-04T14:44:08.195382Z",
"structure_string": "Na4 Se4 N4 O24\n1.0\n7.309386 0.000000 0.000000\n2.274602 8.850321 0.000000\n0.303653 0.336173 13.508387\nNa Se N O\n4 4 4 24\ndirect\n0.730186 0.493151 0.526925 Na\n0.269814 0.506849 0.473075 Na\n0.280219 0.966713 0.994277 Na\n0.719781 0.033287 0.005723 Na\n0.422786 0.310331 0.869344 Se\n0.577214 0.689669 0.130656 Se\n0.628404 0.848389 0.649188 Se\n0.371596 0.151611 0.350812 Se\n0.155151 0.103901 0.693109 N\n0.844849 0.896099 0.306891 N\n0.470295 0.296308 0.176250 N\n0.529705 0.703692 0.823750 N\n0.639261 0.307980 0.832104 O\n0.360739 0.692020 0.167896 O\n0.153032 0.228834 0.705101 O\n0.846968 0.771166 0.294899 O\n0.430179 0.147307 0.933244 O\n0.569821 0.852693 0.066756 O\n0.410490 0.666537 0.875295 O\n0.589510 0.333463 0.124705 O\n0.829281 0.819065 0.706222 O\n0.170719 0.180935 0.293778 O\n0.449913 0.772156 0.736100 O\n0.550087 0.227844 0.263900 O\n0.633300 0.737937 0.553731 O\n0.366700 0.262063 0.446269 O\n0.502336 0.022692 0.634917 O\n0.497664 0.977308 0.365083 O\n0.629363 0.550735 0.361028 O\n0.370637 0.449265 0.638972 O\n0.970427 0.009605 0.879136 O\n0.029573 0.990395 0.120864 O\n0.971204 0.125131 0.084755 O\n0.028796 0.874869 0.915245 O\n0.543332 0.378576 0.623594 O\n0.456668 0.621424 0.376406 O\n",
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{
"id": "mp-560348",
"created_at": "2022-09-04T14:44:08.302129Z",
"structure_string": "K24 Nb16 S100\n1.0\n13.414196 0.000000 0.000000\n0.000000 16.105541 0.000000\n0.000000 4.742125 18.042725\nK Nb S\n24 16 100\ndirect\n0.982367 0.383689 0.733463 K\n0.491889 0.604877 0.792074 K\n0.804964 0.456939 0.064373 K\n0.364615 0.185115 0.089255 K\n0.808972 0.960589 0.078476 K\n0.878357 0.774723 0.412672 K\n0.191028 0.039411 0.921524 K\n0.121643 0.225277 0.587328 K\n0.991889 0.895123 0.707926 K\n0.635385 0.814885 0.910745 K\n0.691028 0.460589 0.578476 K\n0.135385 0.685115 0.589255 K\n0.308972 0.539411 0.421524 K\n0.195036 0.543061 0.935627 K\n0.304964 0.043061 0.435627 K\n0.378357 0.725277 0.087328 K\n0.695036 0.956939 0.564373 K\n0.482367 0.116311 0.766537 K\n0.517633 0.883689 0.233463 K\n0.017633 0.616311 0.266537 K\n0.864615 0.314885 0.410745 K\n0.621643 0.274723 0.912672 K\n0.508111 0.395123 0.207926 K\n0.008111 0.104877 0.292074 K\n0.795738 0.554819 0.833758 Nb\n0.295738 0.945181 0.666242 Nb\n0.778676 0.073089 0.824400 Nb\n0.171350 0.308096 0.354264 Nb\n0.278676 0.426911 0.675600 Nb\n0.671350 0.191904 0.145736 Nb\n0.721324 0.573089 0.324400 Nb\n0.828650 0.691904 0.645736 Nb\n0.204262 0.445181 0.166242 Nb\n0.184692 0.802006 0.365630 Nb\n0.221324 0.926911 0.175600 Nb\n0.815308 0.197994 0.634370 Nb\n0.684692 0.697994 0.134370 Nb\n0.704262 0.054819 0.333758 Nb\n0.328650 0.808096 0.854264 Nb\n0.315308 0.302006 0.865630 Nb\n0.412305 0.690765 0.916468 S\n0.755466 0.227481 0.756864 S\n0.178756 0.940260 0.582087 S\n0.406725 0.248583 0.469963 S\n0.801011 0.718841 0.771653 S\n0.070983 0.537610 0.098471 S\n0.801864 0.547824 0.212909 S\n0.570983 0.962390 0.401529 S\n0.135626 0.273833 0.884323 S\n0.635626 0.226167 0.615677 S\n0.364374 0.773833 0.384323 S\n0.223514 0.056729 0.222475 S\n0.752111 0.436178 0.777487 S\n0.984273 0.804693 0.894847 S\n0.954966 0.591421 0.712096 S\n0.547110 0.093631 0.384436 S\n0.345090 0.944162 0.093219 S\n0.247889 0.563822 0.222513 S\n0.947487 0.118098 0.714840 S\n0.952890 0.593631 0.884436 S\n0.694020 0.555575 0.723092 S\n0.783056 0.172261 0.041603 S\n0.216944 0.827739 0.958397 S\n0.045034 0.408579 0.287904 S\n0.744534 0.727481 0.256864 S\n0.612128 0.376087 0.441271 S\n0.411252 0.928758 0.890149 S\n0.698136 0.047824 0.712909 S\n0.194020 0.944425 0.776908 S\n0.588748 0.071242 0.109851 S\n0.817474 0.251373 0.197323 S\n0.587695 0.309235 0.083532 S\n0.015727 0.195307 0.105153 S\n0.747889 0.936178 0.277487 S\n0.805980 0.055575 0.223092 S\n0.570406 0.587403 0.113047 S\n0.070406 0.912597 0.386953 S\n0.552513 0.618098 0.214840 S\n0.077925 0.994083 0.092461 S\n0.633103 0.705855 0.336883 S\n0.447487 0.381902 0.785160 S\n0.203488 0.324019 0.964145 S\n0.112128 0.123913 0.058729 S\n0.366897 0.294145 0.663117 S\n0.301864 0.952176 0.287091 S\n0.093275 0.748583 0.969963 S\n0.929017 0.462390 0.901529 S\n0.422075 0.494083 0.592461 S\n0.389450 0.174610 0.915835 S\n0.244534 0.772519 0.243136 S\n0.283056 0.327739 0.458397 S\n0.845090 0.555838 0.406781 S\n0.716944 0.672261 0.541603 S\n0.387872 0.623913 0.558729 S\n0.889450 0.325390 0.584165 S\n0.154910 0.444162 0.593219 S\n0.866897 0.205855 0.836883 S\n0.610550 0.825390 0.084165 S\n0.887872 0.876087 0.941271 S\n0.321244 0.440260 0.082087 S\n0.255466 0.272519 0.743136 S\n0.047110 0.406369 0.115564 S\n0.515727 0.304693 0.394847 S\n0.296512 0.824019 0.464145 S\n0.088748 0.428758 0.390149 S\n0.593275 0.751417 0.530037 S\n0.776486 0.943271 0.777525 S\n0.454966 0.908579 0.787904 S\n0.796512 0.675981 0.035855 S\n0.429017 0.037610 0.598471 S\n0.317474 0.248627 0.302677 S\n0.182526 0.748627 0.802677 S\n0.654910 0.055838 0.906781 S\n0.133103 0.794145 0.163117 S\n0.198136 0.452176 0.787091 S\n0.429594 0.412597 0.886953 S\n0.484273 0.695307 0.605153 S\n0.911252 0.571242 0.609851 S\n0.821244 0.059740 0.417913 S\n0.682526 0.751373 0.697323 S\n0.052513 0.881902 0.285160 S\n0.577925 0.505917 0.407539 S\n0.922075 0.005917 0.907539 S\n0.305980 0.444425 0.276908 S\n0.723514 0.443271 0.277525 S\n0.912305 0.809235 0.583532 S\n0.110550 0.674610 0.415835 S\n0.301011 0.781159 0.728347 S\n0.698989 0.218841 0.271653 S\n0.087695 0.190765 0.416468 S\n0.703488 0.175981 0.535855 S\n0.678756 0.559740 0.917913 S\n0.276486 0.556729 0.722475 S\n0.906725 0.251417 0.030037 S\n0.545034 0.091421 0.212096 S\n0.452890 0.906369 0.615564 S\n0.864374 0.726167 0.115677 S\n0.252111 0.063822 0.722513 S\n0.198989 0.281159 0.228347 S\n0.929594 0.087403 0.613047 S\n",
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{
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"structure_string": "Be4 Co2 H40 N4 O12 F16\n1.0\n12.637625 0.000000 0.000000\n0.000000 6.200465 0.000000\n0.000000 2.695652 8.958104\nBe Co H N O F\n4 2 40 4 12 16\ndirect\n0.354638 0.253867 0.901597 Be\n0.645362 0.746133 0.098403 Be\n0.145362 0.253867 0.401597 Be\n0.854638 0.746133 0.598403 Be\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.357921 0.337527 0.464210 H\n0.857921 0.662473 0.035790 H\n0.642079 0.662473 0.535790 H\n0.142079 0.337527 0.964210 H\n0.435673 0.335072 0.600081 H\n0.935673 0.664928 0.899919 H\n0.564327 0.664928 0.399919 H\n0.064327 0.335072 0.100081 H\n0.683882 0.013769 0.642321 H\n0.183882 0.986231 0.857679 H\n0.316118 0.986231 0.357679 H\n0.816118 0.013769 0.142321 H\n0.598319 0.934421 0.770294 H\n0.098319 0.065579 0.729706 H\n0.401681 0.065579 0.229706 H\n0.901681 0.934421 0.270294 H\n0.629874 0.106235 0.253426 H\n0.129874 0.893765 0.246574 H\n0.370126 0.893765 0.746574 H\n0.870126 0.106235 0.753426 H\n0.591597 0.334141 0.284528 H\n0.091597 0.665859 0.215472 H\n0.408403 0.665859 0.715472 H\n0.908403 0.334141 0.784528 H\n0.932683 0.351981 0.330159 H\n0.432683 0.648019 0.169841 H\n0.067317 0.648019 0.669841 H\n0.567317 0.351981 0.830159 H\n0.862281 0.505723 0.416254 H\n0.362281 0.494277 0.083746 H\n0.137719 0.494277 0.583746 H\n0.637719 0.505723 0.916254 H\n0.804025 0.410980 0.284058 H\n0.304025 0.589020 0.215942 H\n0.195975 0.589020 0.715942 H\n0.695975 0.410980 0.784058 H\n0.836704 0.225093 0.453159 H\n0.336704 0.774907 0.046841 H\n0.663296 0.225093 0.953159 H\n0.163296 0.774907 0.546841 H\n0.142141 0.628996 0.628539 N\n0.357859 0.628996 0.128539 N\n0.642141 0.371004 0.871461 N\n0.857859 0.371004 0.371461 N\n0.608830 0.031674 0.666294 O\n0.108830 0.968326 0.833706 O\n0.391170 0.968326 0.333706 O\n0.891170 0.031674 0.166294 O\n0.611459 0.175675 0.332776 O\n0.111459 0.824325 0.167224 O\n0.388541 0.824325 0.667224 O\n0.888541 0.175675 0.832776 O\n0.430484 0.297962 0.504402 O\n0.069516 0.297962 0.004402 O\n0.930484 0.702038 0.995598 O\n0.569516 0.702038 0.495598 O\n0.065095 0.374107 0.273630 F\n0.565095 0.625893 0.226370 F\n0.434905 0.374107 0.773630 F\n0.934905 0.625893 0.726370 F\n0.591972 0.770247 0.944739 F\n0.091972 0.229753 0.555261 F\n0.408028 0.229753 0.055261 F\n0.908028 0.770247 0.444739 F\n0.743400 0.586029 0.114035 F\n0.243400 0.413971 0.385965 F\n0.256600 0.413971 0.885965 F\n0.756600 0.586029 0.614035 F\n0.320231 0.017785 0.884489 F\n0.679769 0.982215 0.115511 F\n0.179769 0.017785 0.384489 F\n0.820231 0.982215 0.615511 F\n",
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"elements": [
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],
"chemical_system": "Be-Co-F-H-N-O",
"density": 1.765282016877281,
"density_atomic": 0.11111911604840684,
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"volume_molar": 5.4195362365702895,
"formula_full": "Be4 Co2 H40 N4 O12 F16",
"formula_reduced": "Be2CoH20N2(O3F4)2",
"formula_anonymous": "AB2C2D6E8F20",
"energy": -415.82376845,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.46776845,
"band_gap": 3.3035,
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"is_magnetic": true,
"total_magnetization": 2.0000612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.497000Z",
"spacegroup": 14
},
{
"id": "mp-3859",
"created_at": "2022-09-04T14:44:29.822794Z",
"structure_string": "Ca8 B8 O20\n1.0\n5.219806 0.000000 0.000000\n0.000000 7.275164 0.000000\n0.000000 0.504308 11.632687\nCa B O\n8 8 20\ndirect\n0.566681 0.382663 0.366283 Ca\n0.066681 0.617337 0.133717 Ca\n0.433319 0.617337 0.633717 Ca\n0.933319 0.382663 0.866283 Ca\n0.600893 0.877477 0.334800 Ca\n0.100893 0.122523 0.165200 Ca\n0.399107 0.122523 0.665200 Ca\n0.899107 0.877477 0.834800 Ca\n0.437138 0.664500 0.911208 B\n0.937138 0.335500 0.588792 B\n0.562862 0.335500 0.088792 B\n0.062862 0.664500 0.411208 B\n0.577719 0.844411 0.095983 B\n0.077719 0.155589 0.404017 B\n0.422281 0.155589 0.904017 B\n0.922281 0.844411 0.595983 B\n0.907289 0.774424 0.484200 O\n0.407289 0.225576 0.015800 O\n0.092711 0.225576 0.515800 O\n0.592711 0.774424 0.984200 O\n0.179282 0.644192 0.929090 O\n0.679282 0.355808 0.570910 O\n0.820718 0.355808 0.070910 O\n0.320718 0.644192 0.429090 O\n0.580103 0.593506 0.825061 O\n0.080103 0.406494 0.674939 O\n0.419897 0.406494 0.174939 O\n0.919897 0.593506 0.325061 O\n0.192521 0.109860 0.856872 O\n0.692521 0.890140 0.643128 O\n0.807479 0.890140 0.143128 O\n0.307479 0.109860 0.356872 O\n0.144022 0.853135 0.657205 O\n0.644022 0.146865 0.842795 O\n0.855978 0.146865 0.342795 O\n0.355978 0.853135 0.157205 O\n",
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"elements": [
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],
"chemical_system": "B-Ca-O",
"density": 2.73316625019024,
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"volume": 441.750645516284,
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"formula_full": "Ca8 B8 O20",
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"updated_at": "2021-11-28T01:36:34.865000Z",
"spacegroup": 14
}
]
}