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{
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"elements": [
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"density": 1.4923010686095928,
"density_atomic": 0.04487119144886958,
"volume": 4278.914684464813,
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"formula_full": "Si64 O128",
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"updated_at": "2021-11-28T01:37:30.154000Z",
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},
{
"id": "mp-1268079",
"created_at": "2022-09-04T14:47:01.161454Z",
"structure_string": "Si64 O128\n1.0\n12.958825 -0.000160 -2.882079\n-0.000290 22.011220 -0.000087\n0.014597 -0.000056 13.937509\nSi O\n64 128\ndirect\n0.573327 0.168982 0.190891 Si\n0.891624 0.668971 0.282142 Si\n0.391630 0.837723 0.782130 Si\n0.073315 0.337722 0.690875 Si\n0.617490 0.170137 0.425360 Si\n0.847459 0.670123 0.047666 Si\n0.347463 0.836561 0.547667 Si\n0.117481 0.336576 0.925354 Si\n0.681280 0.574501 0.946987 Si\n0.783646 0.074505 0.526046 Si\n0.283642 0.432198 0.026047 Si\n0.181298 0.932192 0.446989 Si\n0.647957 0.497200 0.118140 Si\n0.816936 0.997197 0.354907 Si\n0.316938 0.509495 0.854910 Si\n0.147961 0.009497 0.618134 Si\n0.644533 0.304629 0.204537 Si\n0.820410 0.804616 0.268496 Si\n0.320415 0.702079 0.768516 Si\n0.144528 0.202073 0.704554 Si\n0.670570 0.309456 0.432897 Si\n0.794343 0.809439 0.040134 Si\n0.294358 0.697241 0.540154 Si\n0.170571 0.197255 0.932919 Si\n0.484976 0.409348 0.181747 Si\n0.979936 0.909360 0.291276 Si\n0.479935 0.597337 0.791280 Si\n0.984978 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"density": 1.6058095267023924,
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"volume": 3976.454772459164,
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"formula_full": "Si64 O128",
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},
{
"id": "mp-686230",
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{
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"elements": [
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"density_atomic": 0.08059013950150341,
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"formation_energy": null,
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"total_magnetization": 8.601175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.901000Z",
"spacegroup": 14
},
{
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{
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"created_at": "2022-09-04T14:44:24.695322Z",
"structure_string": "Ru28 C80 S8 O80\n1.0\n11.407386 0.000000 0.000000\n0.000000 14.548652 0.000000\n0.000000 0.000000 21.507221\nRu C S O\n28 80 8 80\ndirect\n0.966880 0.643826 0.297661 Ru\n0.782710 0.393561 0.814547 Ru\n0.457146 0.969658 0.189630 Ru\n0.111452 0.882153 0.015045 Ru\n0.349627 0.769542 0.598538 Ru\n0.738134 0.437680 0.387437 Ru\n0.033120 0.143826 0.202339 Ru\n0.217290 0.893561 0.685453 Ru\n0.053883 0.043855 0.081346 Ru\n0.446117 0.956145 0.581346 Ru\n0.542854 0.469658 0.310370 Ru\n0.849627 0.730458 0.401462 Ru\n0.888548 0.382153 0.484955 Ru\n0.042854 0.030342 0.689630 Ru\n0.533120 0.356174 0.797661 Ru\n0.388548 0.117847 0.515045 Ru\n0.553883 0.456145 0.918654 Ru\n0.650373 0.269542 0.901462 Ru\n0.611452 0.617847 0.984955 Ru\n0.946117 0.543855 0.418654 Ru\n0.466880 0.856174 0.702339 Ru\n0.717290 0.606439 0.314547 Ru\n0.282710 0.106439 0.185453 Ru\n0.261866 0.937680 0.112563 Ru\n0.761866 0.562320 0.887437 Ru\n0.957146 0.530342 0.810370 Ru\n0.238134 0.062320 0.612563 Ru\n0.150373 0.230458 0.098538 Ru\n0.477688 0.180296 0.580599 C\n0.728657 0.169275 0.864570 C\n0.004964 0.100124 0.007422 C\n0.596119 0.693793 0.318048 C\n0.277747 0.116296 0.272261 C\n0.400785 0.498794 0.904187 C\n0.859312 0.581532 0.742742 C\n0.504423 0.207694 0.904544 C\n0.271343 0.669275 0.635430 C\n0.749153 0.679568 0.851295 C\n0.558991 0.031799 0.245346 C\n0.700267 0.230312 0.981884 C\n0.943249 0.134774 0.680469 C\n0.900785 0.001206 0.095813 C\n0.941009 0.968201 0.745346 C\n0.126344 0.103672 0.554453 C\n0.099215 0.501206 0.404187 C\n0.056751 0.634774 0.819531 C\n0.249153 0.820432 0.148705 C\n0.125367 0.665534 0.318139 C\n0.004423 0.292306 0.095456 C\n0.995036 0.600124 0.492578 C\n0.977688 0.319704 0.419401 C\n0.819280 0.271534 0.517418 C\n0.403881 0.193793 0.181952 C\n0.563998 0.236550 0.767145 C\n0.979747 0.965287 0.616948 C\n0.058991 0.468201 0.754654 C\n0.625367 0.834466 0.681861 C\n0.874633 0.165534 0.181861 C\n0.750847 0.320432 0.351295 C\n0.359312 0.918468 0.257258 C\n0.228657 0.330725 0.135430 C\n0.903881 0.306207 0.818048 C\n0.987155 0.093962 0.280705 C\n0.873656 0.603672 0.945547 C\n0.487155 0.406038 0.719295 C\n0.250847 0.179568 0.648705 C\n0.599215 0.998794 0.595813 C\n0.626344 0.396328 0.445547 C\n0.504964 0.399876 0.992578 C\n0.373656 0.896328 0.054453 C\n0.200267 0.269688 0.018116 C\n0.022312 0.819704 0.080599 C\n0.777747 0.383704 0.727739 C\n0.222253 0.883704 0.772261 C\n0.180720 0.771534 0.982582 C\n0.680720 0.728466 0.017418 C\n0.520253 0.034713 0.116948 C\n0.063998 0.263450 0.232855 C\n0.198217 0.967471 0.960535 C\n0.481435 0.618573 0.039610 C\n0.140688 0.081532 0.757258 C\n0.495036 0.899876 0.507422 C\n0.012845 0.593962 0.219295 C\n0.995577 0.792306 0.404544 C\n0.512845 0.906038 0.780705 C\n0.301783 0.032529 0.460535 C\n0.522312 0.680296 0.919401 C\n0.981435 0.881427 0.960390 C\n0.374633 0.334466 0.818139 C\n0.319280 0.228466 0.482582 C\n0.479747 0.534713 0.383052 C\n0.698217 0.532529 0.039465 C\n0.518565 0.118573 0.460390 C\n0.799733 0.769688 0.481884 C\n0.556751 0.865226 0.180469 C\n0.299733 0.730312 0.518116 C\n0.771343 0.830725 0.364570 C\n0.936002 0.763450 0.267145 C\n0.096119 0.806207 0.681952 C\n0.640688 0.418468 0.242742 C\n0.020252 0.465287 0.883052 C\n0.801783 0.467471 0.539465 C\n0.441009 0.531799 0.254654 C\n0.436002 0.736550 0.732855 C\n0.722253 0.616296 0.227739 C\n0.443249 0.365226 0.319531 C\n0.495577 0.707694 0.595456 C\n0.018565 0.381427 0.539610 C\n0.381207 0.008139 0.687315 S\n0.881207 0.491861 0.312685 S\n0.762723 0.406414 0.930208 S\n0.237277 0.906414 0.569792 S\n0.118793 0.991861 0.187315 S\n0.737277 0.593586 0.430208 S\n0.618793 0.508139 0.812685 S\n0.262723 0.093586 0.069792 S\n0.239379 0.747939 0.171207 O\n0.734273 0.207065 0.030098 O\n0.745835 0.487008 0.075304 O\n0.223949 0.678597 0.328319 O\n0.466775 0.721591 0.884211 O\n0.533225 0.221591 0.615789 O\n0.420477 0.664546 0.754807 O\n0.245835 0.012992 0.924696 O\n0.042633 0.565549 0.171504 O\n0.305370 0.524758 0.895736 O\n0.775114 0.378413 0.673633 O\n0.436229 0.571258 0.424686 O\n0.579964 0.663826 0.590090 O\n0.194630 0.475242 0.395736 O\n0.754165 0.512992 0.575304 O\n0.400207 0.618618 0.071996 O\n0.724886 0.621587 0.173633 O\n0.276051 0.321403 0.828318 O\n0.805370 0.975242 0.104264 O\n0.420036 0.163826 0.909910 O\n0.807513 0.611490 0.701318 O\n0.225765 0.605526 0.657207 O\n0.722248 0.795292 0.036397 O\n0.057271 0.132540 0.519449 O\n0.542633 0.934451 0.828496 O\n0.473996 0.366794 0.039173 O\n0.563771 0.071258 0.075314 O\n0.760621 0.247939 0.328793 O\n0.442729 0.867460 0.019449 O\n0.384168 0.301120 0.325430 O\n0.774235 0.105526 0.842793 O\n0.079523 0.335454 0.254807 O\n0.777752 0.204708 0.536397 O\n0.739379 0.752061 0.828793 O\n0.618591 0.072222 0.279181 O\n0.275114 0.121587 0.326367 O\n0.118591 0.427778 0.720819 O\n0.234273 0.292935 0.969902 O\n0.776051 0.178597 0.171681 O\n0.884168 0.198880 0.674570 O\n0.019941 0.752662 0.681046 O\n0.973996 0.133206 0.960827 O\n0.881409 0.927778 0.779181 O\n0.307513 0.888510 0.298682 O\n0.277752 0.295292 0.463603 O\n0.615832 0.801120 0.174570 O\n0.900207 0.881382 0.928004 O\n0.519941 0.747338 0.318954 O\n0.079964 0.836174 0.409910 O\n0.115832 0.698880 0.825430 O\n0.579523 0.164546 0.745193 O\n0.063771 0.428742 0.924686 O\n0.192487 0.111490 0.798682 O\n0.260621 0.252061 0.671207 O\n0.381409 0.572222 0.220819 O\n0.557271 0.367460 0.480551 O\n0.274235 0.394474 0.157207 O\n0.966775 0.778409 0.115789 O\n0.254165 0.987008 0.424696 O\n0.942729 0.632540 0.980551 O\n0.980059 0.252662 0.818954 O\n0.265727 0.707065 0.469902 O\n0.723949 0.821403 0.671682 O\n0.936229 0.928742 0.575314 O\n0.920477 0.835454 0.245193 O\n0.099793 0.381382 0.571996 O\n0.765727 0.792935 0.530098 O\n0.694630 0.024758 0.604264 O\n0.026004 0.633206 0.539173 O\n0.457367 0.434451 0.671504 O\n0.920036 0.336174 0.090090 O\n0.224886 0.878413 0.826367 O\n0.692487 0.388510 0.201318 O\n0.599793 0.118618 0.428004 O\n0.033225 0.278409 0.384211 O\n0.957367 0.065549 0.328496 O\n0.526004 0.866794 0.460827 O\n0.480059 0.247338 0.181046 O\n0.725765 0.894474 0.342793 O\n0.222248 0.704708 0.963603 O\n",
"nsites": 196,
"nelements": 4,
"elements": [
"Ru",
"C",
"S",
"O"
],
"chemical_system": "C-O-Ru-S",
"density": 2.4783468257855925,
"density_atomic": 0.05491144602392447,
"volume": 3569.383328834655,
"volume_molar": 10.967004506448806,
"formula_full": "Ru28 C80 S8 O80",
"formula_reduced": "Ru7C20(SO10)2",
"formula_anonymous": "A2B7C20D20",
"energy": -1610.27424022,
"energy_per_atom": -8.215684899081632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1551.29024022,
"band_gap": 1.0682,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.894000Z",
"spacegroup": 19
}
]
}