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{
"id": "mp-570146",
"created_at": "2022-09-04T14:39:06.485575Z",
"structure_string": "Zn2 Si8 As4 H72 C24\n1.0\n9.997024 0.000000 0.000000\n-3.015175 10.643460 0.000000\n-3.289754 -1.561406 12.217226\nZn Si As H C\n2 8 4 72 24\ndirect\n0.982554 0.113566 0.404561 Zn\n0.017446 0.886434 0.595439 Zn\n0.139264 0.829265 0.348792 Si\n0.860736 0.170735 0.651208 Si\n0.736828 0.176837 0.162204 Si\n0.730802 0.695495 0.300483 Si\n0.855608 0.693756 0.786258 Si\n0.263172 0.823163 0.837796 Si\n0.269198 0.304505 0.699517 Si\n0.144392 0.306244 0.213742 Si\n0.955150 0.285641 0.299094 As\n0.044850 0.714359 0.700906 As\n0.935671 0.873308 0.389723 As\n0.064329 0.126692 0.610277 As\n0.332866 0.445704 0.376806 H\n0.849258 0.527037 0.355803 H\n0.571578 0.756841 0.404311 H\n0.676772 0.374189 0.106058 H\n0.151811 0.526964 0.172343 H\n0.038702 0.710710 0.158489 H\n0.095064 0.598561 0.372581 H\n0.672246 0.715416 0.616370 H\n0.447048 0.180239 0.722871 H\n0.233595 0.455079 0.088323 H\n0.587476 0.628562 0.707097 H\n0.182673 0.695256 0.499935 H\n0.428422 0.243159 0.595689 H\n0.202511 0.369003 0.866014 H\n0.220433 0.033428 0.860545 H\n0.606691 0.590140 0.110635 H\n0.292791 0.250888 0.891618 H\n0.080568 0.876641 0.153585 H\n0.717136 0.318646 0.594903 H\n0.041791 0.414609 0.057346 H\n0.532541 0.343052 0.719889 H\n0.797489 0.630997 0.133986 H\n0.198843 0.952437 0.974843 H\n0.767605 0.565367 0.455637 H\n0.552952 0.819761 0.277129 H\n0.396587 0.960523 0.395975 H\n0.801157 0.047563 0.025157 H\n0.467459 0.656948 0.280111 H\n0.150742 0.472963 0.644197 H\n0.487803 0.081111 0.181337 H\n0.719089 0.941187 0.628622 H\n0.948693 0.866810 0.945270 H\n0.423098 0.757285 0.995984 H\n0.316315 0.996169 0.498239 H\n0.904936 0.401439 0.627419 H\n0.584975 0.212662 0.284007 H\n0.232395 0.434633 0.544363 H\n0.683685 0.003831 0.501761 H\n0.779567 0.966572 0.139455 H\n0.378129 0.934742 0.702172 H\n0.624320 0.974511 0.036286 H\n0.237825 0.680738 0.984294 H\n0.323228 0.625811 0.893942 H\n0.848189 0.473036 0.827657 H\n0.659007 0.468948 0.330686 H\n0.621871 0.065258 0.297828 H\n0.576902 0.242715 0.004016 H\n0.860316 0.919045 0.824315 H\n0.512197 0.918889 0.818663 H\n0.817327 0.304744 0.500065 H\n0.222018 0.803976 0.184558 H\n0.958209 0.585391 0.942654 H\n0.766405 0.544921 0.911677 H\n0.777982 0.196024 0.815442 H\n0.282864 0.681354 0.405097 H\n0.051307 0.133190 0.054730 H\n0.139684 0.080955 0.175685 H\n0.340993 0.531052 0.669314 H\n0.667134 0.554296 0.623194 H\n0.919432 0.123359 0.846415 H\n0.280911 0.058813 0.371378 H\n0.393309 0.409860 0.889365 H\n0.375680 0.025489 0.963714 H\n0.412524 0.371438 0.292903 H\n0.762175 0.319262 0.015706 H\n0.756323 0.818451 0.897606 H\n0.603413 0.039477 0.604025 H\n0.961298 0.289290 0.841511 H\n0.415025 0.787338 0.715993 H\n0.327754 0.284584 0.383630 H\n0.707209 0.749112 0.108382 H\n0.243677 0.181549 0.102394 H\n0.856083 0.838221 0.871433 C\n0.116542 0.802680 0.196979 C\n0.320187 0.356743 0.327768 C\n0.594833 0.130089 0.238518 C\n0.297434 0.975027 0.409598 C\n0.405167 0.869911 0.761482 C\n0.142477 0.438101 0.124751 C\n0.702566 0.024973 0.590402 C\n0.143917 0.161779 0.128567 C\n0.754110 0.551596 0.367203 C\n0.177644 0.687950 0.412631 C\n0.290370 0.335649 0.850599 C\n0.264012 0.972252 0.916844 C\n0.679813 0.643257 0.672232 C\n0.434334 0.263586 0.682257 C\n0.709630 0.664351 0.149401 C\n0.316361 0.711275 0.937226 C\n0.857523 0.561899 0.875249 C\n0.565666 0.736414 0.317743 C\n0.245890 0.448404 0.632797 C\n0.822356 0.312050 0.587369 C\n0.683639 0.288725 0.062774 C\n0.735988 0.027748 0.083156 C\n0.883458 0.197320 0.803021 C\n",
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"elements": [
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"Si",
"As",
"H",
"C"
],
"chemical_system": "As-C-H-Si-Zn",
"density": 1.2978480412259492,
"density_atomic": 0.08461873144528193,
"volume": 1299.9485825562238,
"volume_molar": 7.116793949923691,
"formula_full": "Zn2 Si8 As4 H72 C24",
"formula_reduced": "ZnSi4As2(H3C)12",
"formula_anonymous": "AB2C4D12E36",
"energy": -552.38930546,
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"band_gap": 2.7613,
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"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.725000Z",
"spacegroup": 2
},
{
"id": "mp-1198480",
"created_at": "2022-09-04T14:41:17.440843Z",
"structure_string": "Cu4 H48 C24 S16 N8\n1.0\n10.001973 4.534578 0.000000\n-10.001973 4.534578 0.000000\n0.000000 1.313671 15.772476\nCu H C S N\n4 48 24 16 8\ndirect\n0.777311 0.025858 0.369189 Cu\n0.974142 0.222689 0.130811 Cu\n0.222689 0.974142 0.630811 Cu\n0.025858 0.777311 0.869189 Cu\n0.635787 0.723162 0.129523 H\n0.276838 0.364213 0.370477 H\n0.364213 0.276838 0.870477 H\n0.723162 0.635787 0.629523 H\n0.610233 0.543847 0.133915 H\n0.456153 0.389767 0.366085 H\n0.389767 0.456153 0.866085 H\n0.543847 0.610233 0.633915 H\n0.797961 0.732955 0.091076 H\n0.267045 0.202039 0.408924 H\n0.202039 0.267045 0.908924 H\n0.732955 0.797961 0.591076 H\n0.878487 0.679688 0.308657 H\n0.320312 0.121513 0.191343 H\n0.121513 0.320312 0.691343 H\n0.679688 0.878487 0.808657 H\n0.942764 0.706399 0.198216 H\n0.293601 0.057236 0.301784 H\n0.057236 0.293601 0.801784 H\n0.706399 0.942764 0.698216 H\n0.755321 0.517959 0.239963 H\n0.482041 0.244679 0.260037 H\n0.244679 0.482041 0.760037 H\n0.517959 0.755321 0.739963 H\n0.635961 0.336625 0.441598 H\n0.663375 0.364039 0.058402 H\n0.364039 0.663375 0.558402 H\n0.336625 0.635961 0.941598 H\n0.757244 0.491332 0.514127 H\n0.508668 0.242756 0.985873 H\n0.242756 0.508668 0.485873 H\n0.491332 0.757244 0.014127 H\n0.561707 0.302485 0.550342 H\n0.697515 0.438293 0.949658 H\n0.438293 0.697515 0.449658 H\n0.302485 0.561707 0.050342 H\n0.850237 0.264568 0.625967 H\n0.735432 0.149763 0.874033 H\n0.149763 0.735432 0.374033 H\n0.264568 0.850237 0.125967 H\n0.688908 0.259666 0.659944 H\n0.740334 0.311092 0.840056 H\n0.311092 0.740334 0.340056 H\n0.259666 0.688908 0.159944 H\n0.883109 0.448286 0.623802 H\n0.551714 0.116891 0.876198 H\n0.116891 0.551714 0.376198 H\n0.448286 0.883109 0.123802 H\n0.755165 0.805407 0.273284 C\n0.194593 0.244835 0.226716 C\n0.244835 0.194593 0.726716 C\n0.805407 0.755165 0.773284 C\n0.696343 0.675773 0.139438 C\n0.324227 0.303657 0.360562 C\n0.303657 0.324227 0.860562 C\n0.675773 0.696343 0.639438 C\n0.838177 0.650056 0.244456 C\n0.349944 0.161823 0.255544 C\n0.161823 0.349944 0.755544 C\n0.650056 0.838177 0.744456 C\n0.760827 0.211857 0.475133 C\n0.788143 0.239173 0.024867 C\n0.239173 0.788143 0.524867 C\n0.211857 0.760827 0.975133 C\n0.670210 0.359847 0.506993 C\n0.640153 0.329790 0.993007 C\n0.329790 0.640153 0.493007 C\n0.359847 0.670210 0.006993 C\n0.795293 0.317565 0.614846 C\n0.682435 0.204707 0.885154 C\n0.204707 0.682435 0.385154 C\n0.317565 0.795293 0.114846 C\n0.678220 0.894767 0.244686 S\n0.105233 0.321780 0.255314 S\n0.321780 0.105233 0.755314 S\n0.894767 0.678220 0.744686 S\n0.832973 0.853965 0.371182 S\n0.146035 0.167027 0.128818 S\n0.167027 0.146035 0.628818 S\n0.853965 0.832973 0.871182 S\n0.847374 0.131146 0.501175 S\n0.868853 0.152626 0.998825 S\n0.152626 0.868854 0.498825 S\n0.131147 0.847374 0.001175 S\n0.698740 0.178290 0.373596 S\n0.821710 0.301260 0.126404 S\n0.301260 0.821710 0.626404 S\n0.178290 0.698740 0.873596 S\n0.756903 0.710094 0.223550 N\n0.289906 0.243097 0.276450 N\n0.243097 0.289906 0.776450 N\n0.710094 0.756903 0.723550 N\n0.744565 0.292860 0.528699 N\n0.707140 0.255435 0.971301 N\n0.255435 0.707140 0.471301 N\n0.292860 0.744565 0.028699 N\n",
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"elements": [
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"S",
"N"
],
"chemical_system": "C-Cu-H-N-S",
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"formula_full": "Cu4 H48 C24 S16 N8",
"formula_reduced": "CuH12C6(S2N)2",
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"spacegroup": 15
},
{
"id": "mp-1203869",
"created_at": "2022-09-04T14:39:42.276004Z",
"structure_string": "La16 Co12 O40\n1.0\n5.581371 0.000000 0.000000\n0.000000 5.478092 0.000000\n0.000000 0.315674 28.246684\nLa Co O\n16 12 40\ndirect\n0.484852 0.492197 0.300853 La\n0.984852 0.007803 0.699147 La\n0.515148 0.507803 0.699147 La\n0.015148 0.992197 0.300853 La\n0.487430 0.003801 0.800380 La\n0.987430 0.496199 0.199620 La\n0.512570 0.996199 0.199620 La\n0.012570 0.503801 0.800380 La\n0.498031 0.477884 0.432101 La\n0.998031 0.022116 0.567899 La\n0.501969 0.522116 0.567899 La\n0.001969 0.977884 0.432101 La\n0.501700 0.980475 0.932352 La\n0.001700 0.519525 0.067648 La\n0.498300 0.019525 0.067648 La\n0.998300 0.480475 0.932352 La\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.496887 0.497536 0.139452 Co\n0.996887 0.002464 0.860548 Co\n0.503113 0.502464 0.860548 Co\n0.003113 0.997536 0.139452 Co\n0.497381 0.007788 0.639226 Co\n0.997381 0.492212 0.360774 Co\n0.502619 0.992212 0.360774 Co\n0.002619 0.507788 0.639226 Co\n0.218888 0.219823 0.488930 O\n0.718888 0.280177 0.511070 O\n0.781112 0.780177 0.511070 O\n0.281112 0.719823 0.488930 O\n0.292674 0.193806 0.992342 O\n0.792674 0.306194 0.007658 O\n0.707326 0.806194 0.007658 O\n0.207326 0.693806 0.992342 O\n0.440012 0.493534 0.068144 O\n0.940012 0.006466 0.931856 O\n0.559988 0.506466 0.931856 O\n0.059988 0.993534 0.068144 O\n0.428767 0.995502 0.567229 O\n0.928767 0.504498 0.432771 O\n0.571233 0.004498 0.432771 O\n0.071233 0.495502 0.567229 O\n0.247632 0.247240 0.147898 O\n0.747632 0.252760 0.852102 O\n0.752368 0.752760 0.852102 O\n0.252368 0.747240 0.147898 O\n0.245764 0.761201 0.648323 O\n0.745764 0.738799 0.351677 O\n0.754236 0.238799 0.351677 O\n0.254236 0.261201 0.648323 O\n0.550768 0.491499 0.218093 O\n0.050768 0.008501 0.781907 O\n0.449232 0.508501 0.781907 O\n0.949232 0.991499 0.218093 O\n0.554595 0.007706 0.717765 O\n0.054595 0.492294 0.282235 O\n0.445405 0.992294 0.282235 O\n0.945405 0.507706 0.717765 O\n0.252355 0.752896 0.865917 O\n0.752355 0.747104 0.134083 O\n0.747645 0.247104 0.134083 O\n0.247645 0.252896 0.865917 O\n0.254348 0.246448 0.367915 O\n0.754348 0.253552 0.632085 O\n0.745652 0.753552 0.632085 O\n0.245652 0.746448 0.367915 O\n",
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},
{
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{
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"elements": [
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"chemical_system": "Ce-O-S",
"density": 3.2095866283000327,
"density_atomic": 0.06418233143775598,
"volume": 1308.771403567089,
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"formula_full": "Ce8 S12 O64",
"formula_reduced": "Ce2S3O16",
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"band_gap": 0.0,
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"total_magnetization": 8.023435,
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"updated_at": "2021-11-28T01:35:33.977000Z",
"spacegroup": 14
},
{
"id": "mp-1197275",
"created_at": "2022-09-04T14:46:09.252359Z",
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}
]
}