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{
"id": "mp-697108",
"created_at": "2022-09-04T14:39:40.511260Z",
"structure_string": "K6 H2 Rh2 C10 N10 O2\n1.0\n7.664886 0.000000 0.000000\n-1.690905 -8.549239 0.000000\n-1.512392 0.241472 -8.902318\nK H Rh C N O\n6 2 2 10 10 2\ndirect\n0.660512 0.369560 0.827105 K\n0.339488 0.630440 0.172895 K\n0.306020 0.088769 0.175191 K\n0.693980 0.911231 0.824809 K\n0.124066 0.308564 0.688165 K\n0.875934 0.691436 0.311835 K\n0.995232 0.069608 0.307318 H\n0.004768 0.930392 0.692682 H\n0.862288 0.191466 0.264025 Rh\n0.137712 0.808534 0.735975 Rh\n0.695965 0.004925 0.192785 C\n0.304035 0.995075 0.807215 C\n0.226585 0.353077 0.398608 C\n0.773415 0.646923 0.601392 C\n0.937676 0.212130 0.062567 C\n0.062324 0.787870 0.937433 C\n0.791563 0.154095 0.470521 C\n0.208437 0.845905 0.529479 C\n0.679680 0.340149 0.208870 C\n0.320320 0.659851 0.791130 C\n0.978454 0.222103 0.941917 N\n0.021546 0.777897 0.058083 N\n0.597714 0.887788 0.144768 N\n0.402286 0.112212 0.855232 N\n0.748569 0.128051 0.588769 N\n0.251431 0.871949 0.411231 N\n0.093765 0.399813 0.338065 N\n0.906235 0.600187 0.661935 N\n0.569957 0.417095 0.172969 N\n0.430043 0.582905 0.827031 N\n0.358290 0.309447 0.464774 O\n0.641710 0.690553 0.535226 O\n",
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"updated_at": "2021-11-28T01:34:33.323000Z",
"spacegroup": 2
},
{
"id": "mp-1190848",
"created_at": "2022-09-04T14:39:37.163935Z",
"structure_string": "Na2 H8 C4 I2 N4 O4\n1.0\n10.434345 0.000000 0.000000\n0.000000 4.877055 0.000000\n-0.763708 0.000000 7.586064\nNa H C I N O\n2 8 4 2 4 4\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.338371 0.369568 0.178410 H\n0.661629 0.869568 0.321590 H\n0.661629 0.630432 0.821590 H\n0.338371 0.130432 0.678410 H\n0.351251 0.094076 0.284648 H\n0.648749 0.594076 0.215352 H\n0.648749 0.905924 0.715352 H\n0.351251 0.405924 0.784648 H\n0.192540 0.711758 0.475720 C\n0.807460 0.211758 0.024280 C\n0.807460 0.288242 0.524280 C\n0.192540 0.788242 0.975720 C\n0.000000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.294443 0.810258 0.463975 N\n0.705557 0.310258 0.036025 N\n0.705557 0.189742 0.536025 N\n0.294443 0.689742 0.963975 N\n0.401369 0.239069 0.233371 O\n0.598631 0.739069 0.266629 O\n0.598631 0.760931 0.766629 O\n0.401369 0.260931 0.733371 O\n",
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"formula_full": "Na2 H8 C4 I2 N4 O4",
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"energy": -138.18936968,
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"spacegroup": 14
},
{
"id": "mp-818718",
"created_at": "2022-09-04T14:39:44.112178Z",
"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.399677 0.000000 0.000000\n-1.834623 9.269719 0.000000\n-0.654540 -4.908584 8.112896\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.000000 0.000000 0.000000 Ni\n0.863511 0.522026 0.186965 H\n0.136489 0.477974 0.813035 H\n0.806578 0.613798 0.220190 H\n0.193422 0.386202 0.779810 H\n0.876343 0.378853 0.679259 H\n0.123657 0.621147 0.320741 H\n0.807421 0.080198 0.803304 H\n0.192579 0.919802 0.196696 H\n0.796915 0.378667 0.854730 H\n0.203085 0.621333 0.145270 H\n0.881106 0.190825 0.029198 H\n0.118894 0.809175 0.970802 H\n0.548166 0.643423 0.672483 H\n0.451834 0.356577 0.327517 H\n0.667543 0.836901 0.628952 H\n0.332457 0.163099 0.371048 H\n0.588435 0.945270 0.777319 H\n0.411565 0.054730 0.222681 H\n0.704408 0.048969 0.680568 H\n0.295592 0.951031 0.319432 H\n0.985298 0.196722 0.625447 H\n0.014702 0.803278 0.374553 H\n0.143735 0.332446 0.630092 H\n0.856265 0.667554 0.369908 H\n0.362050 0.383285 0.561696 H\n0.637950 0.616715 0.438304 H\n0.369835 0.296558 0.499255 H\n0.630165 0.703442 0.500745 H\n0.361458 0.658438 0.990807 H\n0.638542 0.341562 0.009193 H\n0.361436 0.022113 0.840428 H\n0.638564 0.977887 0.159572 H\n0.992063 0.078091 0.545521 H\n0.007937 0.921909 0.454479 H\n0.157125 0.117539 0.492138 H\n0.842875 0.882461 0.507862 H\n0.368855 0.538248 0.909917 H\n0.631145 0.461752 0.090083 H\n0.371825 0.810933 0.699482 H\n0.628175 0.189067 0.300518 H\n0.150973 0.484145 0.982113 H\n0.849027 0.515855 0.017887 H\n0.988979 0.716669 0.824918 H\n0.011021 0.283331 0.175082 H\n0.106508 0.184855 0.652054 C\n0.893492 0.815145 0.347946 C\n0.326200 0.238999 0.580845 C\n0.673800 0.761001 0.419155 C\n0.323189 0.875836 0.861408 C\n0.676811 0.124164 0.138592 C\n0.113537 0.061793 0.572911 C\n0.886463 0.938207 0.427089 C\n0.329378 0.755113 0.780823 C\n0.670622 0.244887 0.219177 C\n0.110227 0.700253 0.853375 C\n0.889773 0.299747 0.146625 C\n0.163008 0.264176 0.540554 N\n0.836992 0.735824 0.459446 N\n0.384221 0.949410 0.754067 N\n0.615779 0.050590 0.245933 N\n0.159761 0.895238 0.826878 N\n0.840239 0.104762 0.173122 N\n0.166217 0.769257 0.745954 N\n0.833783 0.230743 0.254046 N\n0.688905 0.292735 0.441411 Cl\n0.311095 0.707265 0.558589 Cl\n0.847303 0.688336 0.138550 O\n0.152697 0.311664 0.861450 O\n0.883650 0.177196 0.797822 O\n0.116350 0.822804 0.202178 O\n0.889061 0.259250 0.939401 O\n0.110939 0.740750 0.060599 O\n0.652681 0.642068 0.705792 O\n0.347319 0.357932 0.294208 O\n0.697336 0.945309 0.782777 O\n0.302664 0.054691 0.217223 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
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"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.3862371265041817,
"density_atomic": 0.10892694336671961,
"volume": 706.8958112665242,
"volume_molar": 5.528605296235588,
"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
"formula_reduced": "NiH44C12N8(ClO5)2",
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"energy": -249.18087781,
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"spacegroup": 2
},
{
"id": "mp-1227550",
"created_at": "2022-09-04T14:39:44.176538Z",
"structure_string": "Ca4 Mn1 Fe11 Si8 H4 O36\n1.0\n5.873847 0.000000 0.000000\n0.000000 8.949633 0.000000\n0.000000 0.002740 13.205850\nCa Mn Fe Si H O\n4 1 11 8 4 36\ndirect\n0.500000 0.868524 0.313340 Ca\n0.500000 0.631553 0.813571 Ca\n0.000000 0.130931 0.687084 Ca\n0.000000 0.369853 0.186902 Ca\n0.000000 0.238815 0.440176 Mn\n0.237048 0.551573 0.390026 Fe\n0.763212 0.948284 0.890349 Fe\n0.737937 0.450170 0.610417 Fe\n0.262011 0.050233 0.110070 Fe\n0.262063 0.450170 0.610417 Fe\n0.737989 0.050233 0.110070 Fe\n0.762952 0.551573 0.390026 Fe\n0.236788 0.948284 0.890349 Fe\n0.000000 0.256557 0.941256 Fe\n0.500000 0.759771 0.558708 Fe\n0.500000 0.739878 0.058493 Fe\n0.000000 0.866909 0.458800 Si\n0.000000 0.630999 0.958801 Si\n0.500000 0.130911 0.541365 Si\n0.500000 0.369468 0.040495 Si\n0.000000 0.727668 0.178119 Si\n0.000000 0.772664 0.678204 Si\n0.500000 0.273196 0.821577 Si\n0.500000 0.227617 0.321139 Si\n0.500000 0.566123 0.228781 H\n0.500000 0.933846 0.728909 H\n0.000000 0.434254 0.771688 H\n0.000000 0.064836 0.271050 H\n0.234502 0.771028 0.436135 O\n0.766382 0.728551 0.935942 O\n0.733242 0.227702 0.564984 O\n0.265273 0.272754 0.063623 O\n0.266758 0.227702 0.564984 O\n0.734727 0.272754 0.063623 O\n0.765498 0.771028 0.436135 O\n0.233618 0.728551 0.935942 O\n0.000000 0.609294 0.275203 O\n0.000000 0.891419 0.775060 O\n0.500000 0.391257 0.724678 O\n0.500000 0.108875 0.224627 O\n0.232886 0.829953 0.170596 O\n0.766979 0.670496 0.670854 O\n0.734042 0.171079 0.829795 O\n0.267600 0.330493 0.328663 O\n0.265958 0.171079 0.829795 O\n0.732400 0.330493 0.328663 O\n0.767114 0.829953 0.170596 O\n0.233021 0.670496 0.670854 O\n0.500000 0.525357 0.101747 O\n0.500000 0.974325 0.601886 O\n0.000000 0.476411 0.897098 O\n0.000000 0.020129 0.395208 O\n0.500000 0.531047 0.508998 O\n0.500000 0.968543 0.009199 O\n0.000000 0.474031 0.492472 O\n0.000000 0.027839 0.991990 O\n0.500000 0.608982 0.298452 O\n0.500000 0.891756 0.798823 O\n0.000000 0.390791 0.701904 O\n0.000000 0.109670 0.201636 O\n0.000000 0.601679 0.084169 O\n0.000000 0.898325 0.583822 O\n0.500000 0.398376 0.915664 O\n0.500000 0.102891 0.415999 O\n",
"nsites": 64,
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"elements": [
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"volume": 694.2153566490398,
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"formula_full": "Ca4 Mn1 Fe11 Si8 H4 O36",
"formula_reduced": "Ca4MnFe11Si8(HO9)4",
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"energy": -503.50387128,
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"spacegroup": 6
},
{
"id": "mp-1176367",
"created_at": "2022-09-04T14:39:41.761557Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.739756 0.000000 0.000000\n-0.109202 8.807782 0.000000\n-0.038372 -0.209785 10.201560\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.245235 0.917002 0.878391 Na\n0.245117 0.915244 0.378700 Na\n0.997809 0.745815 0.123198 Na\n0.501679 0.745273 0.121889 Na\n0.501799 0.251252 0.875492 Na\n0.501977 0.253341 0.375391 Na\n0.031190 0.725656 0.613547 Li\n0.466909 0.726837 0.613405 Li\n0.972546 0.271837 0.889176 Li\n0.976861 0.272745 0.386561 Li\n0.770664 0.085369 0.628968 Li\n0.767901 0.096043 0.125985 Li\n0.748911 0.639796 0.880474 Mn\n0.749506 0.640260 0.394959 Mn\n0.242666 0.350772 0.615166 Mn\n0.243469 0.359207 0.109841 Mn\n0.243240 0.587450 0.848218 P\n0.243993 0.583333 0.360925 P\n0.752654 0.408037 0.648002 P\n0.751919 0.406431 0.145157 P\n0.760460 0.956456 0.864511 C\n0.760869 0.955520 0.365997 C\n0.249708 0.046561 0.631326 C\n0.247526 0.060851 0.134095 C\n0.251034 0.898430 0.638102 O\n0.253430 0.914622 0.145370 O\n0.754918 0.921012 0.988099 O\n0.754646 0.920571 0.488461 O\n0.747013 0.851544 0.773114 O\n0.749615 0.847027 0.275750 O\n0.064537 0.683317 0.894628 O\n0.433174 0.672991 0.895976 O\n0.065947 0.680765 0.409323 O\n0.433073 0.670155 0.412219 O\n0.244109 0.579885 0.693799 O\n0.753408 0.575495 0.598927 O\n0.246398 0.575762 0.207919 O\n0.748203 0.566744 0.085293 O\n0.232160 0.422149 0.899449 O\n0.774800 0.417203 0.800480 O\n0.231746 0.418794 0.411342 O\n0.774911 0.424644 0.297651 O\n0.559931 0.319233 0.610960 O\n0.924108 0.311650 0.589293 O\n0.561517 0.311838 0.112882 O\n0.924890 0.308604 0.089956 O\n0.245175 0.130980 0.737362 O\n0.238932 0.148762 0.237886 O\n0.251600 0.112627 0.518967 O\n0.249479 0.121234 0.018948 O\n0.778941 0.097553 0.829888 O\n0.777697 0.095323 0.328586 O\n",
"nsites": 52,
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"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
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{
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"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.292757 0.054089 0.020347\n-0.704620 5.336740 -0.024783\n2.433157 2.506219 6.698351\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.257572 0.588954 0.865310 Li\n0.506637 0.963949 0.509628 Li\n0.725934 0.399040 0.148666 Li\n0.000098 0.000361 0.999227 V\n0.006030 0.003515 0.500521 Cr\n0.334297 0.643505 0.239387 P\n0.667311 0.359899 0.758178 P\n0.130341 0.671726 0.126816 O\n0.277857 0.790753 0.389849 O\n0.324977 0.346000 0.336284 O\n0.636451 0.754285 0.078542 O\n0.364164 0.248577 0.917568 O\n0.676941 0.658531 0.659457 O\n0.726984 0.210960 0.609103 O\n0.867941 0.332136 0.873820 O\n0.167324 0.906527 0.751783 F\n0.836480 0.087701 0.249141 F\n",
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"formula_full": "Li3 V1 Cr1 P2 O8 F2",
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},
{
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{
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{
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"created_at": "2022-09-04T14:39:48.287205Z",
"structure_string": "Sb8 Te12 W4 C16 O16 F48\n1.0\n11.421428 0.000000 0.000000\n0.000000 11.477615 0.000000\n0.000000 0.000000 18.595454\nSb Te W C O F\n8 12 4 16 16 48\ndirect\n0.250000 0.650868 0.935602 Sb\n0.750000 0.349132 0.064398 Sb\n0.750000 0.514494 0.755428 Sb\n0.250000 0.150868 0.564398 Sb\n0.750000 0.849132 0.435602 Sb\n0.250000 0.985506 0.255428 Sb\n0.750000 0.014494 0.744572 Sb\n0.250000 0.485506 0.244572 Sb\n0.250000 0.526349 0.533652 Te\n0.750000 0.473651 0.466348 Te\n0.409417 0.750212 0.685782 Te\n0.590583 0.249788 0.314218 Te\n0.909417 0.249788 0.314218 Te\n0.750000 0.973651 0.033652 Te\n0.409417 0.250212 0.814218 Te\n0.909417 0.749788 0.185782 Te\n0.590583 0.749788 0.185782 Te\n0.090583 0.750212 0.685782 Te\n0.090583 0.250212 0.814218 Te\n0.250000 0.026349 0.966348 Te\n0.750000 0.131179 0.454361 W\n0.750000 0.631179 0.045639 W\n0.250000 0.368821 0.954361 W\n0.250000 0.868821 0.545639 W\n0.439794 0.863815 0.546517 C\n0.750000 0.304943 0.503539 C\n0.250000 0.704293 0.425175 C\n0.560206 0.636185 0.046517 C\n0.060206 0.363815 0.953483 C\n0.750000 0.804943 0.996461 C\n0.439794 0.363815 0.953483 C\n0.939794 0.136185 0.453483 C\n0.750000 0.795707 0.925175 C\n0.250000 0.195057 0.003539 C\n0.250000 0.695057 0.496461 C\n0.750000 0.295707 0.574825 C\n0.560206 0.136185 0.453483 C\n0.060206 0.863815 0.546517 C\n0.939794 0.636185 0.046517 C\n0.250000 0.204293 0.074825 C\n0.750000 0.660014 0.160242 O\n0.250000 0.839986 0.660242 O\n0.037337 0.631831 0.028524 O\n0.962663 0.368169 0.971476 O\n0.250000 0.719105 0.363095 O\n0.037337 0.131831 0.471476 O\n0.250000 0.339986 0.839758 O\n0.750000 0.160014 0.339758 O\n0.750000 0.280895 0.636905 O\n0.537337 0.368169 0.971476 O\n0.537337 0.868169 0.528524 O\n0.750000 0.780895 0.863095 O\n0.462663 0.631831 0.028524 O\n0.462663 0.131831 0.471476 O\n0.962663 0.868169 0.528524 O\n0.250000 0.219105 0.136905 O\n0.125555 0.870056 0.255232 F\n0.250000 0.449372 0.053045 F\n0.374445 0.870056 0.255232 F\n0.877206 0.517400 0.528628 F\n0.517492 0.378718 0.788538 F\n0.250000 0.949372 0.446955 F\n0.371890 0.233030 0.614146 F\n0.874445 0.129944 0.744768 F\n0.482508 0.121282 0.288538 F\n0.128110 0.733030 0.885854 F\n0.622794 0.517400 0.528628 F\n0.377206 0.482600 0.471372 F\n0.750000 0.239010 0.987367 F\n0.750000 0.739010 0.512633 F\n0.982508 0.878718 0.711462 F\n0.750000 0.018141 0.847913 F\n0.750000 0.050628 0.553045 F\n0.125555 0.370056 0.244768 F\n0.517492 0.878718 0.711462 F\n0.371890 0.733030 0.885854 F\n0.628110 0.766970 0.385854 F\n0.377206 0.982600 0.028628 F\n0.122794 0.482600 0.471372 F\n0.250000 0.481859 0.347913 F\n0.017492 0.621282 0.211462 F\n0.622794 0.017400 0.971372 F\n0.482508 0.621282 0.211462 F\n0.750000 0.889822 0.146143 F\n0.625555 0.629944 0.755232 F\n0.877206 0.017400 0.971372 F\n0.122794 0.982600 0.028628 F\n0.750000 0.389822 0.353857 F\n0.750000 0.550628 0.946955 F\n0.250000 0.981859 0.152087 F\n0.625555 0.129944 0.744768 F\n0.250000 0.110178 0.853857 F\n0.871890 0.266970 0.114146 F\n0.874445 0.629944 0.755232 F\n0.250000 0.610178 0.646143 F\n0.982508 0.378718 0.788538 F\n0.871890 0.766970 0.385854 F\n0.750000 0.518141 0.652087 F\n0.628110 0.266970 0.114146 F\n0.374445 0.370056 0.244768 F\n0.128110 0.233030 0.614146 F\n0.250000 0.260990 0.487367 F\n0.017492 0.121282 0.288538 F\n0.250000 0.760990 0.012633 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Sb",
"Te",
"W",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Sb-Te-W",
"density": 3.1339821806600385,
"density_atomic": 0.0426633048253438,
"volume": 2437.692073451835,
"volume_molar": 14.115504611406934,
"formula_full": "Sb8 Te12 W4 C16 O16 F48",
"formula_reduced": "Sb2Te3WC4(OF3)4",
"formula_anonymous": "AB2C3D4E4F12",
"energy": -601.4154812099999,
"energy_per_atom": -5.782841165480769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.49548121,
"band_gap": 0.265,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1190575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.295000Z",
"spacegroup": 62
},
{
"id": "mp-720719",
"created_at": "2022-09-04T14:39:43.000968Z",
"structure_string": "Ca8 Y8 Si16 H8 C4 O64\n1.0\n6.826826 0.000000 0.000000\n0.000000 13.133784 0.000000\n0.000000 0.000000 14.437351\nCa Y Si H C O\n8 8 16 8 4 64\ndirect\n0.197228 0.078570 0.048239 Ca\n0.302772 0.421430 0.548239 Ca\n0.802772 0.578569 0.951761 Ca\n0.697228 0.921431 0.451761 Ca\n0.802772 0.921431 0.951761 Ca\n0.697228 0.578569 0.451761 Ca\n0.197228 0.421430 0.048239 Ca\n0.302772 0.078570 0.548239 Ca\n0.388573 0.056902 0.280109 Y\n0.111427 0.443098 0.780109 Y\n0.611427 0.556902 0.719891 Y\n0.888573 0.943098 0.219891 Y\n0.611427 0.943098 0.719891 Y\n0.888573 0.556902 0.219891 Y\n0.388573 0.443098 0.280109 Y\n0.111427 0.056902 0.780109 Y\n0.888564 0.130413 0.353113 Si\n0.611436 0.369587 0.853113 Si\n0.111436 0.630413 0.646887 Si\n0.388564 0.869587 0.146887 Si\n0.111436 0.869587 0.646887 Si\n0.388564 0.630413 0.146887 Si\n0.888564 0.369587 0.353113 Si\n0.611436 0.130413 0.853113 Si\n0.660377 0.130930 0.069644 Si\n0.839623 0.369070 0.569644 Si\n0.339623 0.630930 0.930356 Si\n0.160377 0.869070 0.430356 Si\n0.339623 0.869070 0.930356 Si\n0.160377 0.630930 0.430356 Si\n0.660377 0.369070 0.069644 Si\n0.839623 0.130930 0.569644 Si\n0.179972 0.250000 0.183590 H\n0.320028 0.250000 0.683590 H\n0.820028 0.750000 0.816410 H\n0.679972 0.750000 0.316410 H\n0.985968 0.250000 0.121309 H\n0.514032 0.250000 0.621309 H\n0.014032 0.750000 0.878691 H\n0.485968 0.750000 0.378691 H\n0.383378 0.250000 0.374682 C\n0.116622 0.250000 0.874682 C\n0.616622 0.750000 0.625318 C\n0.883378 0.750000 0.125318 C\n0.942275 0.114498 0.464844 O\n0.557725 0.385502 0.964844 O\n0.057725 0.614498 0.535156 O\n0.442275 0.885502 0.035156 O\n0.057725 0.885502 0.535156 O\n0.442275 0.614498 0.035156 O\n0.942275 0.385502 0.464844 O\n0.557725 0.114498 0.964844 O\n0.706344 0.053311 0.329442 O\n0.793656 0.446689 0.829442 O\n0.293656 0.553311 0.670558 O\n0.206344 0.946689 0.170558 O\n0.293656 0.946689 0.670558 O\n0.206344 0.553311 0.170558 O\n0.706344 0.446689 0.329442 O\n0.793656 0.053311 0.829442 O\n0.062235 0.093694 0.284476 O\n0.437765 0.406306 0.784476 O\n0.937765 0.593694 0.715524 O\n0.562235 0.906306 0.215524 O\n0.937765 0.906306 0.715524 O\n0.562235 0.593694 0.215524 O\n0.062235 0.406306 0.284476 O\n0.437765 0.093694 0.784476 O\n0.828873 0.250000 0.338184 O\n0.671127 0.250000 0.838184 O\n0.171127 0.750000 0.661816 O\n0.328873 0.750000 0.161816 O\n0.846121 0.053071 0.080886 O\n0.653879 0.446929 0.580886 O\n0.153879 0.553071 0.919114 O\n0.346121 0.946929 0.419114 O\n0.153879 0.946929 0.919114 O\n0.346121 0.553071 0.419114 O\n0.846121 0.446929 0.080886 O\n0.653879 0.053071 0.580886 O\n0.477869 0.110211 0.137792 O\n0.022131 0.389789 0.637792 O\n0.522131 0.610211 0.862208 O\n0.977869 0.889789 0.362208 O\n0.522131 0.889789 0.862208 O\n0.977869 0.610211 0.362208 O\n0.477869 0.389789 0.137792 O\n0.022131 0.110211 0.637792 O\n0.744103 0.250000 0.076733 O\n0.755897 0.250000 0.576733 O\n0.255897 0.750000 0.923267 O\n0.244103 0.750000 0.423267 O\n0.383319 0.163836 0.417375 O\n0.116681 0.336164 0.917375 O\n0.616681 0.663836 0.582625 O\n0.883319 0.836164 0.082625 O\n0.616681 0.836164 0.582625 O\n0.883319 0.663836 0.082625 O\n0.383319 0.336164 0.417375 O\n0.116681 0.163836 0.917375 O\n0.385588 0.250000 0.284878 O\n0.114412 0.250000 0.784878 O\n0.614412 0.750000 0.715122 O\n0.885588 0.750000 0.215122 O\n0.131433 0.250000 0.119296 O\n0.368567 0.250000 0.619296 O\n0.868567 0.750000 0.880704 O\n0.631433 0.750000 0.380704 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Ca",
"Y",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O-Si-Y",
"density": 3.2855983208205135,
"density_atomic": 0.08343101689004112,
"volume": 1294.4826040217135,
"volume_molar": 7.218107826657501,
"formula_full": "Ca8 Y8 Si16 H8 C4 O64",
"formula_reduced": "Ca2Y2Si4H2CO16",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -873.8363423399999,
"energy_per_atom": -8.091077243888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.86834234,
"band_gap": 5.1278,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.471000Z",
"spacegroup": 62
}
]
}