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{
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"structure_string": "Ti8 Si28 H168 C56 Cl24 O8\n1.0\n12.465276 0.000000 -3.559562\n0.000000 17.613396 0.000000\n0.028402 0.000000 18.719800\nTi Si H C Cl O\n8 28 168 56 24 8\ndirect\n0.416222 0.898735 0.948486 Ti\n0.916222 0.601265 0.448486 Ti\n0.583778 0.101265 0.051514 Ti\n0.083778 0.398735 0.551514 Ti\n0.418582 0.988458 0.158488 Ti\n0.918582 0.511542 0.658488 Ti\n0.581418 0.011542 0.841512 Ti\n0.081418 0.488458 0.341512 Ti\n0.556970 0.256461 0.157936 Si\n0.056970 0.243539 0.657936 Si\n0.443030 0.743539 0.842064 Si\n0.943030 0.756461 0.342064 Si\n0.301098 0.149458 0.203750 Si\n0.801098 0.350542 0.703750 Si\n0.698902 0.850542 0.796250 Si\n0.198902 0.649458 0.296250 Si\n0.369377 0.258906 0.153589 Si\n0.869377 0.241094 0.653589 Si\n0.630623 0.741094 0.846411 Si\n0.130623 0.758906 0.346411 Si\n0.116630 0.125248 0.134912 Si\n0.616630 0.374752 0.634912 Si\n0.883370 0.874752 0.865088 Si\n0.383370 0.625248 0.365088 Si\n0.311410 0.156071 0.334435 Si\n0.811410 0.343929 0.834435 Si\n0.688590 0.843929 0.665565 Si\n0.188590 0.656071 0.165565 Si\n0.612251 0.363542 0.096426 Si\n0.112251 0.136458 0.596426 Si\n0.387749 0.636458 0.903574 Si\n0.887749 0.863542 0.403574 Si\n0.683922 0.232127 0.275889 Si\n0.183922 0.267873 0.775889 Si\n0.316078 0.767873 0.724111 Si\n0.816078 0.732127 0.224111 Si\n0.357764 0.397932 0.174624 H\n0.857764 0.102068 0.674624 H\n0.642236 0.602068 0.825376 H\n0.142236 0.897932 0.325376 H\n0.387652 0.348867 0.261196 H\n0.887652 0.151133 0.761196 H\n0.612348 0.651133 0.738804 H\n0.112348 0.848867 0.238804 H\n0.254787 0.348574 0.201421 H\n0.754787 0.151426 0.701421 H\n0.745213 0.651426 0.798579 H\n0.245213 0.848574 0.298579 H\n0.206673 0.267570 0.044927 H\n0.706673 0.232430 0.544927 H\n0.793327 0.732430 0.955073 H\n0.293327 0.767570 0.455073 H\n0.313733 0.223234 0.018014 H\n0.813733 0.276766 0.518014 H\n0.686267 0.776766 0.981986 H\n0.186267 0.723234 0.481986 H\n0.312835 0.323711 0.030385 H\n0.812835 0.176289 0.530385 H\n0.687165 0.676289 0.969615 H\n0.187165 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0.199389 H\n0.605502 0.498692 0.699389 H\n0.894498 0.998692 0.800611 H\n0.394498 0.501308 0.300611 H\n0.414163 0.034990 0.369898 H\n0.914163 0.465010 0.869898 H\n0.585837 0.965010 0.630102 H\n0.085837 0.534990 0.130102 H\n0.273973 0.017329 0.345231 H\n0.773973 0.482671 0.845231 H\n0.726027 0.982671 0.654769 H\n0.226027 0.517329 0.154769 H\n0.338410 0.058285 0.433269 H\n0.838410 0.441715 0.933269 H\n0.661590 0.941715 0.566731 H\n0.161590 0.558285 0.066731 H\n0.112118 0.154117 0.316475 H\n0.612118 0.345883 0.816475 H\n0.887882 0.845883 0.683525 H\n0.387882 0.654117 0.183525 H\n0.161069 0.249165 0.318354 H\n0.661069 0.250835 0.818354 H\n0.838931 0.750835 0.681646 H\n0.338931 0.749165 0.181646 H\n0.182264 0.197126 0.402033 H\n0.682264 0.302874 0.902033 H\n0.817736 0.802875 0.597967 H\n0.317736 0.697125 0.097967 H\n0.409476 0.219783 0.449479 H\n0.909476 0.280217 0.949479 H\n0.590524 0.780217 0.550521 H\n0.090524 0.719783 0.050521 H\n0.401232 0.281309 0.373195 H\n0.901232 0.218691 0.873195 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H\n0.728001 0.890821 0.447280 H\n0.741635 0.291818 0.044447 H\n0.241635 0.208182 0.544447 H\n0.258365 0.708182 0.955553 H\n0.758365 0.791818 0.455553 H\n0.808468 0.331571 0.132492 H\n0.308468 0.168429 0.632492 H\n0.191532 0.668429 0.867508 H\n0.691532 0.831571 0.367508 H\n0.736179 0.311031 0.389158 H\n0.236179 0.188969 0.889158 H\n0.263821 0.688969 0.610842 H\n0.763821 0.811031 0.110842 H\n0.600012 0.329247 0.340966 H\n0.100012 0.170753 0.840966 H\n0.399988 0.670753 0.659034 H\n0.899988 0.829247 0.159034 H\n0.705667 0.370110 0.309463 H\n0.205667 0.129890 0.809463 H\n0.294333 0.629890 0.690537 H\n0.794333 0.870110 0.190537 H\n0.876483 0.202887 0.321533 H\n0.376483 0.297113 0.821533 H\n0.123517 0.797113 0.678467 H\n0.623517 0.702887 0.178467 H\n0.855857 0.270881 0.248967 H\n0.355857 0.229119 0.748967 H\n0.144143 0.729119 0.751033 H\n0.644143 0.770881 0.251033 H\n0.826738 0.172848 0.227460 H\n0.326738 0.327152 0.727460 H\n0.173262 0.827152 0.772540 H\n0.673262 0.672848 0.272541 H\n0.673990 0.093232 0.299578 H\n0.173990 0.406768 0.799578 H\n0.326010 0.906768 0.700422 H\n0.826010 0.593232 0.200422 H\n0.562712 0.140477 0.317510 H\n0.062712 0.359523 0.817510 H\n0.437289 0.859523 0.682490 H\n0.937288 0.640477 0.182490 H\n0.691584 0.147540 0.382458 H\n0.191584 0.352460 0.882458 H\n0.308416 0.852460 0.617542 H\n0.808416 0.647540 0.117542 H\n0.340064 0.346792 0.202809 C\n0.840064 0.153208 0.702809 C\n0.659936 0.653208 0.797191 C\n0.159936 0.846792 0.297191 C\n0.293629 0.268978 0.051829 C\n0.793629 0.231022 0.551829 C\n0.706371 0.731022 0.948171 C\n0.206371 0.768978 0.448171 C\n0.046797 0.218966 0.136453 C\n0.546797 0.281034 0.636453 C\n0.953203 0.781034 0.863547 C\n0.453203 0.718966 0.363547 C\n0.098333 0.097790 0.034984 C\n0.598333 0.402210 0.534984 C\n0.901667 0.902210 0.965016 C\n0.401667 0.597790 0.465016 C\n0.052178 0.050017 0.180652 C\n0.552178 0.449983 0.680652 C\n0.947822 0.949983 0.819348 C\n0.447822 0.550017 0.319348 C\n0.336836 0.057195 0.374154 C\n0.836836 0.442805 0.874154 C\n0.663164 0.942805 0.625846 C\n0.163164 0.557195 0.125847 C\n0.178642 0.192314 0.342865 C\n0.678642 0.307686 0.842865 C\n0.821358 0.807686 0.657135 C\n0.321358 0.692314 0.157135 C\n0.415775 0.222197 0.392091 C\n0.915775 0.277803 0.892091 C\n0.584225 0.777803 0.607909 C\n0.084225 0.722197 0.107909 C\n0.514771 0.381512 0.002873 C\n0.014771 0.118488 0.502873 C\n0.485229 0.618488 0.997127 C\n0.985229 0.881512 0.497127 C\n0.623000 0.451786 0.154842 C\n0.123000 0.048214 0.654842 C\n0.377000 0.548214 0.845158 C\n0.877000 0.951786 0.345158 C\n0.746325 0.341854 0.080177 C\n0.246325 0.158146 0.580177 C\n0.253675 0.658146 0.919823 C\n0.753675 0.841854 0.419823 C\n0.680278 0.319066 0.333788 C\n0.180278 0.180934 0.833788 C\n0.319722 0.680934 0.666212 C\n0.819722 0.819066 0.166212 C\n0.823777 0.218637 0.266807 C\n0.323777 0.281363 0.766807 C\n0.176223 0.781363 0.733193 C\n0.676223 0.718637 0.233193 C\n0.649002 0.144999 0.322922 C\n0.149002 0.355001 0.822922 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0.925871 0.808962 O\n0.120446 0.574129 0.308962 O\n",
"nsites": 292,
"nelements": 6,
"elements": [
"Ti",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 1.2075493610957486,
"density_atomic": 0.07101474463716619,
"volume": 4111.822150342272,
"volume_molar": 8.480127318303783,
"formula_full": "Ti8 Si28 H168 C56 Cl24 O8",
"formula_reduced": "Ti2Si7H42C14(Cl3O)2",
"formula_anonymous": "A2B2C6D7E14F42",
"energy": -1534.08816598,
"energy_per_atom": -5.2537265958219175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1513.85616598,
"band_gap": 1.4835,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.009545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.286000Z",
"spacegroup": 14
},
{
"id": "mp-686442",
"created_at": "2022-09-04T14:42:53.986759Z",
"structure_string": "Ba40 Y20 Cu2 Ru18 O120\n1.0\n5.169951 0.000057 2.984840\n3.439307 9.783516 5.982559\n-0.065190 0.032774 59.809726\nBa Y Cu Ru O\n40 20 2 18 120\ndirect\n0.252310 0.125436 0.024452 Ba\n0.249957 0.124772 0.125055 Ba\n0.256082 0.629170 0.022948 Ba\n0.250101 0.125156 0.224948 Ba\n0.250399 0.625179 0.124884 Ba\n0.750389 0.376380 0.074645 Ba\n0.750152 0.374945 0.174981 Ba\n0.249993 0.125134 0.324975 Ba\n0.250048 0.625077 0.224974 Ba\n0.751772 0.874438 0.074757 Ba\n0.249966 0.125056 0.424996 Ba\n0.250069 0.625044 0.324978 Ba\n0.750072 0.374964 0.274993 Ba\n0.750019 0.874881 0.175020 Ba\n0.750049 0.374885 0.375014 Ba\n0.249877 0.125059 0.525014 Ba\n0.249975 0.625010 0.425003 Ba\n0.750067 0.875007 0.274986 Ba\n0.249470 0.123640 0.625378 Ba\n0.749975 0.874975 0.375011 Ba\n0.749921 0.374863 0.475042 Ba\n0.250007 0.625123 0.524975 Ba\n0.248230 0.625468 0.625261 Ba\n0.749975 0.874943 0.475016 Ba\n0.749970 0.375193 0.574967 Ba\n0.254029 0.115897 0.726015 Ba\n0.249333 0.125231 0.825088 Ba\n0.747749 0.374487 0.675552 Ba\n0.749574 0.874810 0.575123 Ba\n0.238908 0.629488 0.726320 Ba\n0.256089 0.117304 0.925321 Ba\n0.743677 0.870835 0.677096 Ba\n0.255487 0.627521 0.823399 Ba\n0.743765 0.382864 0.774674 Ba\n0.240693 0.630359 0.925790 Ba\n0.750658 0.374770 0.874914 Ba\n0.759537 0.869511 0.774190 Ba\n0.746116 0.383927 0.973992 Ba\n0.744641 0.872521 0.876569 Ba\n0.760797 0.870613 0.973719 Ba\n0.005406 0.998520 0.999215 Y\n0.000920 0.000568 0.099703 Y\n0.000645 0.504580 0.998956 Y\n0.000130 0.000158 0.199942 Y\n0.001590 0.500449 0.099592 Y\n0.000050 0.000011 0.299987 Y\n0.000389 0.500039 0.199914 Y\n0.000040 0.999994 0.399993 Y\n0.000024 0.500049 0.299986 Y\n0.000010 0.500031 0.399991 Y\n0.999665 -0.000005 0.500068 Y\n0.998344 0.999551 0.600421 Y\n0.999930 0.499879 0.500039 Y\n0.004147 0.997671 0.799636 Y\n0.994484 0.501479 0.700808 Y\n0.999303 0.995308 0.701078 Y\n0.999074 0.499363 0.600313 Y\n0.000086 0.995801 0.900823 Y\n0.999871 0.504329 0.799160 Y\n0.995945 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"updated_at": "2021-11-28T01:35:53.825000Z",
"spacegroup": 10
},
{
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"created_at": "2022-09-04T14:42:46.383070Z",
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{
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"structure_string": "Cs12 Rh36 C76 O76\n1.0\n-9.569174 0.000000 0.094776\n-0.014618 0.000000 -19.485700\n0.000000 -19.678246 0.000000\nCs Rh C O\n12 36 76 76\ndirect\n0.231265 0.953014 0.087721 Cs\n0.731265 0.453014 0.412279 Cs\n0.768735 0.046986 0.912279 Cs\n0.268735 0.546986 0.587721 Cs\n0.785679 0.815226 0.433022 Cs\n0.285679 0.315226 0.066978 Cs\n0.214321 0.184774 0.566978 Cs\n0.714321 0.684774 0.933022 Cs\n0.733690 0.107460 0.668899 Cs\n0.233690 0.607460 0.831101 Cs\n0.266310 0.892540 0.331101 Cs\n0.766310 0.392540 0.168899 Cs\n0.734707 0.073484 0.414306 Rh\n0.234707 0.573484 0.085694 Rh\n0.265293 0.926516 0.585694 Rh\n0.765293 0.426516 0.914306 Rh\n0.879070 0.199174 0.381417 Rh\n0.379070 0.699174 0.118583 Rh\n0.120930 0.800826 0.618583 Rh\n0.620930 0.300826 0.881417 Rh\n0.583929 0.186009 0.355670 Rh\n0.083929 0.686009 0.144330 Rh\n0.416071 0.813991 0.644330 Rh\n0.916071 0.313991 0.855670 Rh\n0.772575 0.191252 0.249689 Rh\n0.272575 0.691252 0.250311 Rh\n0.227425 0.808748 0.750311 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0.360690 C\n0.557091 0.644521 0.139310 C\n0.942909 0.855479 0.639310 C\n0.442909 0.355479 0.860690 C\n0.462302 0.128638 0.287196 C\n0.962302 0.628638 0.212804 C\n0.537698 0.871362 0.712804 C\n0.037698 0.371362 0.787196 C\n0.945949 0.222862 0.198821 C\n0.445949 0.722862 0.301179 C\n0.054051 0.777138 0.801179 C\n0.554051 0.277138 0.698821 C\n0.632608 0.203419 0.168169 C\n0.132608 0.703419 0.331830 C\n0.367392 0.796581 0.831831 C\n0.867392 0.296581 0.668169 C\n0.849415 0.134081 0.084642 C\n0.349415 0.634081 0.415358 C\n0.150585 0.865919 0.915358 C\n0.650585 0.365919 0.584642 C\n0.725531 0.265924 0.314414 C\n0.225531 0.765924 0.185586 C\n0.274469 0.734076 0.685586 C\n0.774469 0.234076 0.814414 C\n0.046599 0.037210 0.237763 C\n0.546599 0.537210 0.262237 C\n0.953401 0.962790 0.762237 C\n0.453401 0.462790 0.737763 C\n0.585374 0.004039 0.207273 C\n0.085374 0.504039 0.292727 C\n0.414626 0.995961 0.792727 C\n0.914626 0.495961 0.707273 C\n0.707750 0.987692 0.543461 O\n0.207750 0.487692 0.956539 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O\n0.152515 0.004640 0.234410 O\n0.652515 0.504640 0.265590 O\n0.847485 0.995360 0.765590 O\n0.347485 0.495360 0.734410 O\n0.497570 0.965035 0.187527 O\n0.997570 0.465035 0.312473 O\n0.502430 0.034965 0.812473 O\n0.002430 0.534965 0.687527 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Cs",
"Rh",
"C",
"O"
],
"chemical_system": "C-Cs-O-Rh",
"density": 3.3616649325151675,
"density_atomic": 0.0545067038341178,
"volume": 3669.273427515763,
"volume_molar": 11.04844053371379,
"formula_full": "Cs12 Rh36 C76 O76",
"formula_reduced": "Cs3Rh9(CO)19",
"formula_anonymous": "A3B9C19D19",
"energy": -1549.45345449,
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"band_gap": 1.2189,
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"total_magnetization": 5.4e-06,
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"updated_at": "2021-11-28T01:37:47.124000Z",
"spacegroup": 14
},
{
"id": "mp-720269",
"created_at": "2022-09-04T14:47:40.769740Z",
"structure_string": "Sr40 Fe18 Co2 Mo20 O120\n1.0\n4.889416 -0.003139 -2.815181\n-16.258072 45.959118 -28.185199\n0.029953 0.033829 11.336025\nSr Fe Co Mo O\n40 18 2 20 120\ndirect\n0.250732 0.075073 0.750388 Sr\n0.250768 0.275009 0.750716 Sr\n0.249767 0.174835 0.749405 Sr\n0.249937 0.375019 0.749469 Sr\n0.251570 0.475109 0.750493 Sr\n0.251943 0.574800 0.751155 Sr\n0.249455 0.674634 0.748879 Sr\n0.257052 0.775441 0.756314 Sr\n0.256841 0.876040 0.756449 Sr\n0.250555 0.975017 0.750351 Sr\n0.250357 0.074806 0.248840 Sr\n0.250787 0.174745 0.250559 Sr\n0.250719 0.274961 0.249241 Sr\n0.250719 0.374971 0.248750 Sr\n0.250454 0.474971 0.250286 Sr\n0.250207 0.575102 0.249215 Sr\n0.244567 0.673560 0.245438 Sr\n0.244819 0.774396 0.243522 Sr\n0.246853 0.875585 0.247367 Sr\n0.248740 0.974778 0.248050 Sr\n0.749793 0.024898 0.750785 Sr\n0.749546 0.125029 0.749714 Sr\n0.749281 0.225029 0.751250 Sr\n0.749281 0.325039 0.750759 Sr\n0.749213 0.425255 0.749441 Sr\n0.749643 0.525194 0.751160 Sr\n0.751260 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O\n0.775714 0.729735 0.500466 O\n0.778650 0.828853 0.498992 O\n0.782011 0.929313 0.499233 O\n0.283872 0.021639 -0.000323 O\n0.282067 0.121567 -0.000025 O\n0.286156 0.221517 0.001787 O\n0.284445 0.321705 0.001374 O\n0.281079 0.421533 -0.000491 O\n0.285022 0.521329 0.000384 O\n0.286387 0.621257 0.999746 O\n0.290804 0.721779 0.004327 O\n0.283588 0.821081 -0.000884 O\n0.285489 0.921060 0.998752 O\n0.752556 0.074724 0.249905 O\n0.750901 0.175014 0.250681 O\n0.750263 0.274554 0.246772 O\n0.751067 0.374493 0.246907 O\n0.752250 0.475121 0.250814 O\n0.749948 0.574696 0.249519 O\n0.741052 0.674306 0.240413 O\n0.739831 0.873511 0.238676 O\n0.746231 0.774875 0.246629 O\n0.744215 0.973925 0.242213 O\n0.714978 0.078671 0.999616 O\n0.715555 0.278295 0.998626 O\n0.718921 0.178467 0.000491 O\n0.713844 0.378483 0.998213 O\n0.717933 0.478433 0.000025 O\n0.716128 0.578361 0.000323 O\n0.716412 0.778919 0.000884 O\n0.714511 0.678940 0.001248 O\n0.709196 0.878221 0.995673 O\n0.713613 0.978743 0.000254 O\n0.778755 0.029494 0.001471 O\n0.775025 0.129358 0.999012 O\n0.782227 0.229178 0.002332 O\n0.781704 0.329153 0.001748 O\n0.774844 0.429192 0.998647 O\n0.778616 0.529382 0.001993 O\n0.783785 0.628735 0.998973 O\n0.791362 0.729277 0.004259 O\n0.786889 0.828390 -0.000595 O\n0.783334 0.928250 0.996157 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Fe-Mo-O-Sr",
"density": 5.498580649957593,
"density_atomic": 0.07822079582414534,
"volume": 2556.8648067661775,
"volume_molar": 7.6988998853180615,
"formula_full": "Sr40 Fe18 Co2 Mo20 O120",
"formula_reduced": "Sr20Fe9Co(MoO6)10",
"formula_anonymous": "AB9C10D20E60",
"energy": -1551.92860347,
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"formation_energy": null,
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"band_gap": 0.2971000000000003,
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"updated_at": "2021-11-28T01:38:16.957000Z",
"spacegroup": 2
},
{
"id": "mp-1201400",
"created_at": "2022-09-04T14:40:11.479384Z",
"structure_string": "Ba8 Si8 S48 O168\n1.0\n0.000000 -13.774874 0.000000\n-15.574684 0.000000 0.000000\n0.000000 0.000000 -16.756349\nBa Si S O\n8 8 48 168\ndirect\n0.760010 0.701241 0.992520 Ba\n0.739990 0.201241 0.007480 Ba\n0.260010 0.298759 0.507480 Ba\n0.239990 0.798759 0.492520 Ba\n0.239990 0.298759 0.007480 Ba\n0.260010 0.798759 0.992520 Ba\n0.739990 0.701241 0.492520 Ba\n0.760010 0.201241 0.507480 Ba\n0.873673 0.895441 0.748567 Si\n0.626327 0.395441 0.251433 Si\n0.373673 0.104559 0.751433 Si\n0.126327 0.604559 0.248567 Si\n0.126327 0.104559 0.251433 Si\n0.373673 0.604559 0.748567 Si\n0.626327 0.895441 0.248567 Si\n0.873673 0.395441 0.751433 Si\n0.976265 0.865155 0.906716 S\n0.523735 0.365155 0.093284 S\n0.476265 0.134845 0.593284 S\n0.023735 0.634845 0.406716 S\n0.023735 0.134845 0.093284 S\n0.476265 0.634845 0.906716 S\n0.523735 0.865155 0.406716 S\n0.976265 0.365155 0.593284 S\n0.742359 0.738842 0.753178 S\n0.757641 0.238842 0.246822 S\n0.242359 0.261158 0.746822 S\n0.257641 0.761158 0.253178 S\n0.257641 0.261158 0.246822 S\n0.242359 0.761158 0.753178 S\n0.757641 0.738842 0.253178 S\n0.742359 0.238842 0.746822 S\n0.968023 0.849265 0.590296 S\n0.531977 0.349265 0.409704 S\n0.468023 0.150735 0.909704 S\n0.031977 0.650735 0.090296 S\n0.031977 0.150735 0.409704 S\n0.468023 0.650735 0.590296 S\n0.531977 0.849265 0.090296 S\n0.968023 0.349265 0.909704 S\n0.794401 0.950900 0.910177 S\n0.705599 0.450900 0.089823 S\n0.294401 0.049100 0.589823 S\n0.205599 0.549100 0.410177 S\n0.205599 0.049100 0.089823 S\n0.294401 0.549100 0.910177 S\n0.705599 0.950900 0.410177 S\n0.794401 0.450900 0.589823 S\n0.947178 0.029690 0.631411 S\n0.552822 0.529690 0.368589 S\n0.447178 0.970310 0.868589 S\n0.052822 0.470310 0.131411 S\n0.052822 0.970310 0.368589 S\n0.447178 0.470310 0.631411 S\n0.552822 0.029690 0.131411 S\n0.947178 0.529690 0.868589 S\n0.671035 0.881615 0.666040 S\n0.828965 0.381615 0.333960 S\n0.171035 0.118385 0.833960 S\n0.328965 0.618385 0.166040 S\n0.328965 0.118385 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O\n0.844861 0.808476 0.237293 O\n0.655139 0.308476 0.762707 O\n0.927644 0.945373 0.571113 O\n0.572356 0.445373 0.428887 O\n0.427644 0.054627 0.928887 O\n0.072356 0.554627 0.071113 O\n0.072356 0.054627 0.428887 O\n0.427644 0.554627 0.571113 O\n0.572356 0.945373 0.071113 O\n0.927644 0.445373 0.928887 O\n0.806676 0.957727 0.820126 O\n0.693324 0.457727 0.179874 O\n0.306676 0.042273 0.679874 O\n0.193324 0.542273 0.320126 O\n0.193324 0.042273 0.179874 O\n0.306676 0.542273 0.820126 O\n0.693324 0.957727 0.320126 O\n0.806676 0.457727 0.679874 O\n0.972308 0.882387 0.817191 O\n0.527692 0.382387 0.182809 O\n0.472308 0.117613 0.682809 O\n0.027692 0.617613 0.317191 O\n0.027692 0.117613 0.182809 O\n0.472308 0.617613 0.817191 O\n0.527692 0.882387 0.317191 O\n0.972308 0.382387 0.682809 O\n0.907524 0.943525 0.941860 O\n0.592476 0.443525 0.058140 O\n0.407524 0.056475 0.558140 O\n0.092476 0.556475 0.441860 O\n0.092476 0.056475 0.058140 O\n0.407524 0.556475 0.941860 O\n0.592476 0.943525 0.441860 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O\n0.764200 0.031696 0.941881 O\n0.735800 0.531696 0.058119 O\n0.264200 0.968304 0.558119 O\n0.235800 0.468304 0.441881 O\n0.235800 0.968304 0.058119 O\n0.264200 0.468304 0.941881 O\n0.735800 0.031696 0.441881 O\n0.764200 0.531696 0.558119 O\n0.947771 0.837536 0.678759 O\n0.552229 0.337536 0.321241 O\n0.447771 0.162464 0.821241 O\n0.052229 0.662464 0.178759 O\n0.052229 0.162464 0.321241 O\n0.447771 0.662464 0.678759 O\n0.552229 0.837536 0.178759 O\n0.947771 0.337536 0.821241 O\n0.706930 0.690319 0.819565 O\n0.793070 0.190319 0.180435 O\n0.206930 0.309681 0.680435 O\n0.293070 0.809681 0.319565 O\n0.293070 0.309681 0.180435 O\n0.206930 0.809681 0.819565 O\n0.793070 0.690319 0.319565 O\n0.706930 0.190319 0.680435 O\n0.776672 0.907946 0.678515 O\n0.723328 0.407946 0.321485 O\n0.276672 0.092054 0.821485 O\n0.223328 0.592054 0.178515 O\n0.223328 0.092054 0.321485 O\n0.276672 0.592054 0.678515 O\n0.723328 0.907946 0.178515 O\n0.776672 0.407946 0.821485 O\n0.070804 0.847799 0.576713 O\n0.429196 0.347799 0.423287 O\n0.570804 0.152201 0.923287 O\n0.929196 0.652201 0.076713 O\n0.929196 0.152201 0.423287 O\n0.570804 0.652201 0.576713 O\n0.429196 0.847799 0.076713 O\n0.070804 0.347799 0.923287 O\n0.662965 0.837316 0.590917 O\n0.837035 0.337316 0.409083 O\n0.162965 0.162684 0.909083 O\n0.337035 0.662684 0.090917 O\n0.337035 0.162684 0.409083 O\n0.162965 0.662684 0.590917 O\n0.837035 0.837316 0.090917 O\n0.662965 0.337316 0.909083 O\n0.046396 0.053998 0.625606 O\n0.453604 0.553998 0.374394 O\n0.546396 0.946002 0.874394 O\n0.953604 0.446002 0.125606 O\n0.953604 0.946002 0.374394 O\n0.546396 0.446002 0.625606 O\n0.453604 0.053998 0.125606 O\n0.046396 0.553998 0.874394 O\n0.872269 0.087324 0.605381 O\n0.627731 0.587324 0.394619 O\n0.372269 0.912676 0.894619 O\n0.127731 0.412676 0.105381 O\n0.127731 0.912676 0.394619 O\n0.372269 0.412676 0.605381 O\n0.627731 0.087324 0.105381 O\n0.872269 0.587324 0.894619 O\n0.604345 0.947564 0.686035 O\n0.895655 0.447564 0.313965 O\n0.104345 0.052436 0.813965 O\n0.395655 0.552436 0.186035 O\n0.395655 0.052436 0.313965 O\n0.104345 0.552436 0.686035 O\n0.895655 0.947564 0.186035 O\n0.604345 0.447564 0.813965 O\n",
"nsites": 232,
"nelements": 4,
"elements": [
"Ba",
"Si",
"S",
"O"
],
"chemical_system": "Ba-O-S-Si",
"density": 2.563780155006996,
"density_atomic": 0.0645359501944301,
"volume": 3594.8955473816386,
"volume_molar": 9.331451294754086,
"formula_full": "Ba8 Si8 S48 O168",
"formula_reduced": "BaSi(S2O7)3",
"formula_anonymous": "ABC6D21",
"energy": -1558.27296871,
"energy_per_atom": -6.716693830646552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1442.85696871,
"band_gap": 5.2986,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.121000Z",
"spacegroup": 61
}
]
}