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{
"id": "mp-1201331",
"created_at": "2022-09-04T14:45:58.691149Z",
"structure_string": "Si8 B8 H148 C48 N20\n1.0\n16.768793 0.000000 0.000000\n0.000000 12.465315 0.000000\n-2.888862 0.000000 12.636715\nSi B H C N\n8 8 148 48 20\ndirect\n0.378594 0.476985 0.714026 Si\n0.621406 0.976985 0.785974 Si\n0.621406 0.523015 0.285974 Si\n0.378594 0.023015 0.214026 Si\n0.184642 0.215906 0.663423 Si\n0.815357 0.715906 0.836577 Si\n0.815357 0.784094 0.336577 Si\n0.184642 0.284094 0.163423 Si\n0.209689 0.448749 0.702164 B\n0.790311 0.948749 0.797836 B\n0.790311 0.551251 0.297836 B\n0.209689 0.051251 0.202164 B\n0.265380 0.640404 0.720895 B\n0.734620 0.140404 0.779105 B\n0.734620 0.359596 0.279105 B\n0.265380 0.859596 0.220895 B\n0.251236 0.352542 0.595402 H\n0.748764 0.852542 0.904598 H\n0.748764 0.647458 0.404598 H\n0.251236 0.147458 0.095402 H\n0.112005 0.608258 0.527195 H\n0.887995 0.108258 0.972805 H\n0.887995 0.391742 0.472805 H\n0.112005 0.891742 0.027195 H\n0.172007 0.699498 0.470542 H\n0.827993 0.199498 0.029458 H\n0.827993 0.300502 0.529458 H\n0.172007 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0.540499 H\n0.732872 0.643467 0.959501 H\n0.732872 0.856533 0.459501 H\n0.267128 0.356533 0.040499 H\n0.326501 0.141396 0.672466 H\n0.673499 0.641396 0.827534 H\n0.673499 0.858604 0.327534 H\n0.326501 0.358604 0.172466 H\n0.301384 0.871001 0.844394 H\n0.698616 0.371001 0.655606 H\n0.698616 0.128999 0.155606 H\n0.301384 0.628999 0.344394 H\n0.397631 0.830558 0.821746 H\n0.602369 0.330558 0.678254 H\n0.602369 0.169442 0.178254 H\n0.397631 0.669442 0.321746 H\n0.312240 0.842551 0.712937 H\n0.687760 0.342551 0.787063 H\n0.687760 0.157449 0.287063 H\n0.312240 0.657449 0.212937 H\n0.078057 0.083771 0.586340 H\n0.921943 0.583771 0.913660 H\n0.921943 0.916229 0.413660 H\n0.078057 0.416229 0.086340 H\n0.029835 0.208558 0.596506 H\n0.970165 0.708558 0.903494 H\n0.970165 0.791442 0.403494 H\n0.029835 0.291442 0.096506 H\n0.082616 0.187138 0.493642 H\n0.917384 0.687138 0.006358 H\n0.917384 0.812862 0.506358 H\n0.082616 0.312862 0.993642 H\n0.447954 0.417452 0.575275 H\n0.552046 0.917452 0.924725 H\n0.552046 0.582548 0.424725 H\n0.447954 0.082548 0.075275 H\n0.369025 0.325168 0.579501 H\n0.630975 0.825168 0.920499 H\n0.630975 0.674832 0.420499 H\n0.369025 0.174832 0.079501 H\n0.345850 0.451708 0.515178 H\n0.654150 0.951708 0.984822 H\n0.654150 0.548292 0.484822 H\n0.345850 0.048292 0.015178 H\n0.034040 0.378771 0.752897 H\n0.965960 0.878771 0.747103 H\n0.965960 0.621229 0.247103 H\n0.034040 0.121229 0.252897 H\n0.013994 0.496236 0.673511 H\n0.986006 0.996236 0.826489 H\n0.986006 0.503764 0.326489 H\n0.013994 0.003764 0.173511 H\n0.060175 0.383195 0.626372 H\n0.939825 0.883195 0.873628 H\n0.939825 0.616805 0.373628 H\n0.060175 0.116805 0.126372 H\n0.466199 0.630836 0.802980 H\n0.533801 0.130836 0.697020 H\n0.533801 0.369164 0.197020 H\n0.466199 0.869164 0.302980 H\n0.512219 0.557566 0.714369 H\n0.487781 0.057566 0.785631 H\n0.487781 0.442434 0.285631 H\n0.512219 0.942434 0.214369 H\n0.434485 0.652299 0.664258 H\n0.565515 0.152299 0.835742 H\n0.565515 0.347701 0.335742 H\n0.434485 0.847701 0.164258 H\n0.477665 0.348079 0.819344 H\n0.522335 0.848079 0.680656 H\n0.522335 0.651921 0.180656 H\n0.477665 0.151921 0.319344 H\n0.422920 0.417202 0.901602 H\n0.577080 0.917202 0.598398 H\n0.577080 0.582798 0.098398 H\n0.422920 0.082798 0.401602 H\n0.376138 0.309239 0.820312 H\n0.623862 0.809239 0.679688 H\n0.623862 0.690761 0.179688 H\n0.376138 0.190761 0.320312 H\n0.412590 0.675232 0.934971 H\n0.587410 0.175232 0.565029 H\n0.587410 0.324768 0.065029 H\n0.412590 0.824768 0.434971 H\n0.319580 0.706640 0.972008 H\n0.680420 0.206640 0.527992 H\n0.680420 0.293360 0.027992 H\n0.319580 0.793360 0.472008 H\n0.332460 0.578357 0.916437 H\n0.667540 0.078357 0.583563 H\n0.667540 0.421643 0.083563 H\n0.332460 0.921643 0.416437 H\n0.133652 0.235337 0.831438 H\n0.866348 0.735337 0.668562 H\n0.866348 0.764663 0.168562 H\n0.133652 0.264663 0.331438 H\n0.169914 0.104312 0.814543 H\n0.830086 0.604312 0.685457 H\n0.830086 0.895688 0.185457 H\n0.169914 0.395688 0.314543 H\n0.240427 0.209749 0.859569 H\n0.759573 0.709749 0.640431 H\n0.759573 0.790251 0.140431 H\n0.240427 0.290251 0.359569 H\n0.174584 0.640483 0.534920 C\n0.825416 0.140483 0.965080 C\n0.825416 0.359517 0.465080 C\n0.174584 0.859517 0.034920 C\n0.159997 0.786537 0.650915 C\n0.840003 0.286537 0.849085 C\n0.840003 0.213463 0.349085 C\n0.159997 0.713463 0.150915 C\n0.136427 0.550425 0.825938 C\n0.863573 0.050425 0.674062 C\n0.863573 0.449575 0.174062 C\n0.136427 0.949575 0.325938 C\n0.264731 0.128597 0.623468 C\n0.735269 0.628597 0.876532 C\n0.735269 0.871403 0.376532 C\n0.264731 0.371403 0.123468 C\n0.330902 0.817417 0.795787 C\n0.669098 0.317417 0.704213 C\n0.669098 0.182583 0.204213 C\n0.330902 0.682583 0.295787 C\n0.084026 0.171106 0.577420 C\n0.915974 0.671106 0.922580 C\n0.915974 0.828894 0.422580 C\n0.084026 0.328894 0.077420 C\n0.384283 0.411032 0.583952 C\n0.615717 0.911032 0.916048 C\n0.615717 0.588968 0.416048 C\n0.384283 0.088968 0.083952 C\n0.058254 0.430109 0.697214 C\n0.941746 0.930109 0.802786 C\n0.941746 0.569891 0.302786 C\n0.058254 0.069891 0.197214 C\n0.453930 0.590942 0.725666 C\n0.546070 0.090942 0.774334 C\n0.546070 0.409058 0.274334 C\n0.453930 0.909058 0.225666 C\n0.417023 0.378704 0.823953 C\n0.582977 0.878704 0.676047 C\n0.582977 0.621296 0.176047 C\n0.417023 0.121296 0.323953 C\n0.345463 0.664214 0.911841 C\n0.654537 0.164214 0.588159 C\n0.654537 0.335786 0.088159 C\n0.345463 0.835786 0.411841 C\n0.181913 0.190203 0.805440 C\n0.818087 0.690203 0.694560 C\n0.818087 0.809797 0.194560 C\n0.181913 0.309797 0.305440 C\n0.279397 0.523396 0.716891 N\n0.720603 0.023396 0.783109 N\n0.720603 0.476604 0.283109 N\n0.279397 0.976604 0.216891 N\n0.205584 0.690474 0.637303 N\n0.794416 0.190474 0.862697 N\n0.794416 0.309526 0.362697 N\n0.205584 0.809526 0.137303 N\n0.138834 0.472551 0.743570 N\n0.861166 0.972551 0.756430 N\n0.861166 0.527449 0.256430 N\n0.138834 0.027449 0.243570 N\n0.211461 0.349003 0.644314 N\n0.788539 0.849003 0.855686 N\n0.788539 0.650997 0.355686 N\n0.211461 0.150997 0.144314 N\n0.311446 0.705077 0.806373 N\n0.688554 0.205077 0.693627 N\n0.688554 0.294923 0.193627 N\n0.311446 0.794923 0.306373 N\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Si",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Si",
"density": 0.8279304949592635,
"density_atomic": 0.08783118308875906,
"volume": 2641.430888680494,
"volume_molar": 6.856495094588718,
"formula_full": "Si8 B8 H148 C48 N20",
"formula_reduced": "Si2B2H37C12N5",
"formula_anonymous": "A2B2C5D12E37",
"energy": -1275.39193213,
"energy_per_atom": -5.497379017801724,
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"energy_uncorrected": -1268.17193213,
"band_gap": 3.2505,
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"is_magnetic": false,
"total_magnetization": 0.086593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.837000Z",
"spacegroup": 14
},
{
"id": "mp-1195883",
"created_at": "2022-09-04T14:47:40.425057Z",
"structure_string": "Rb16 Mn8 Si40 O96\n1.0\n-13.627353 0.000000 0.000000\n0.000000 0.000000 -13.861931\n0.000000 -13.980793 0.000000\nRb Mn Si O\n16 8 40 96\ndirect\n0.372054 0.651629 0.861539 Rb\n0.872054 0.348371 0.638461 Rb\n0.627946 0.848371 0.361539 Rb\n0.127946 0.151629 0.138461 Rb\n0.627946 0.348371 0.138461 Rb\n0.127946 0.651629 0.361539 Rb\n0.372054 0.151629 0.638461 Rb\n0.872054 0.848371 0.861539 Rb\n0.118059 0.893871 0.602897 Rb\n0.618059 0.106129 0.897103 Rb\n0.881941 0.606129 0.102897 Rb\n0.381941 0.393871 0.397103 Rb\n0.881941 0.106129 0.397103 Rb\n0.381941 0.893871 0.102897 Rb\n0.118059 0.393871 0.897103 Rb\n0.618059 0.606129 0.602897 Rb\n0.126467 0.440675 0.167979 Mn\n0.626467 0.559325 0.332021 Mn\n0.873533 0.059325 0.667979 Mn\n0.373533 0.940675 0.832021 Mn\n0.873533 0.559325 0.832021 Mn\n0.373533 0.440675 0.667979 Mn\n0.126467 0.940675 0.332021 Mn\n0.626467 0.059325 0.167979 Mn\n0.373473 0.103173 0.333073 Si\n0.873473 0.896827 0.166927 Si\n0.626527 0.396827 0.833073 Si\n0.126527 0.603173 0.666927 Si\n0.626527 0.896827 0.666927 Si\n0.126527 0.103173 0.833073 Si\n0.373473 0.603173 0.166927 Si\n0.873473 0.396827 0.333073 Si\n0.909568 0.132095 0.885806 Si\n0.409568 0.867905 0.614194 Si\n0.090432 0.367905 0.385806 Si\n0.590432 0.632095 0.114194 Si\n0.090432 0.867905 0.114194 Si\n0.590432 0.132095 0.385806 Si\n0.909568 0.632095 0.614194 Si\n0.409568 0.367905 0.885806 Si\n0.850500 0.605685 0.404268 Si\n0.350500 0.394315 0.095732 Si\n0.149500 0.894315 0.904268 Si\n0.649500 0.105685 0.595732 Si\n0.149500 0.394315 0.595732 Si\n0.649500 0.605685 0.904268 Si\n0.850500 0.105685 0.095732 Si\n0.350500 0.894315 0.404268 Si\n0.595264 0.316652 0.635067 Si\n0.095264 0.683348 0.864933 Si\n0.404736 0.183348 0.135067 Si\n0.904736 0.816652 0.364933 Si\n0.404736 0.683348 0.364933 Si\n0.904736 0.316652 0.135067 Si\n0.595264 0.816652 0.864933 Si\n0.095264 0.183348 0.635067 Si\n0.671547 0.843034 0.075826 Si\n0.171547 0.156966 0.424174 Si\n0.328453 0.656966 0.575826 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O\n0.601655 0.198960 0.653191 O\n0.101655 0.801040 0.846809 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Rb-Si",
"density": 2.808244764642186,
"density_atomic": 0.06058330174815928,
"volume": 2640.991748272639,
"volume_molar": 9.9402650338102,
"formula_full": "Rb16 Mn8 Si40 O96",
"formula_reduced": "Rb2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.29743287,
"energy_per_atom": -7.8956089554375,
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"energy_uncorrected": -1184.00143287,
"band_gap": 3.1643,
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"is_magnetic": true,
"total_magnetization": 39.9999983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.105000Z",
"spacegroup": 61
},
{
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{
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{
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"updated_at": "2021-11-28T01:34:46.393000Z",
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},
{
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"elements": [
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"formula_reduced": "SbH12C5N3Cl4",
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"updated_at": "2021-11-28T01:36:47.191000Z",
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},
{
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