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{
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"results": [
{
"id": "mp-1094002",
"created_at": "2022-09-04T14:46:04.136712Z",
"structure_string": "Zn2 Ga4 S8\n1.0\n0.000000 5.105884 5.105884\n5.105884 0.000000 5.105884\n5.105884 5.105884 0.000000\nZn Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.125000 0.625000 0.125000 Ga\n0.625000 0.125000 0.125000 Ga\n0.125000 0.125000 0.125000 Ga\n0.125000 0.125000 0.625000 Ga\n0.366376 0.900872 0.366376 S\n0.900872 0.366376 0.366376 S\n0.366376 0.366376 0.366376 S\n0.366376 0.366376 0.900872 S\n0.883624 0.349128 0.883624 S\n0.349128 0.883624 0.883624 S\n0.883624 0.883624 0.883624 S\n0.883624 0.883624 0.349128 S\n",
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{
"id": "mp-19330",
"created_at": "2022-09-04T14:45:59.714556Z",
"structure_string": "Ca2 Mo2 O8\n1.0\n-2.655360 2.655360 5.798436\n2.655360 -2.655360 5.798436\n2.655360 2.655360 -5.798436\nCa Mo O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.750000 0.250000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.813803 0.411376 0.893176 O\n0.518199 0.920626 0.106824 O\n0.670626 0.063803 0.902427 O\n0.161376 0.768199 0.097573 O\n0.936197 0.838624 0.606824 O\n0.231801 0.329374 0.393176 O\n0.079374 0.186197 0.597573 O\n0.588624 0.481801 0.402427 O\n",
"nsites": 12,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 4.061863132788619,
"density_atomic": 0.07337761117221119,
"volume": 163.5376214665396,
"volume_molar": 8.207054800225826,
"formula_full": "Ca2 Mo2 O8",
"formula_reduced": "CaMoO4",
"formula_anonymous": "ABC4",
"energy": -96.96171523,
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"updated_at": "2021-11-28T01:37:14.970000Z",
"spacegroup": 88
},
{
"id": "mp-1520944",
"created_at": "2022-09-04T14:46:00.027202Z",
"structure_string": "Sr1 Ca1 La1 Nb1 O6\n1.0\n-0.000000 -4.191116 -4.191116\n4.191116 0.000000 -4.191116\n4.191116 -4.191116 -0.000000\nSr Ca La Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 -0.000000 Ca\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Nb\n0.737581 0.262419 0.262419 O\n0.262419 0.737581 0.737581 O\n0.737581 0.262419 0.737581 O\n0.262419 0.737581 0.262419 O\n0.737581 0.737581 0.262419 O\n0.262419 0.262419 0.737581 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"La",
"Nb",
"O"
],
"chemical_system": "Ca-La-Nb-O-Sr",
"density": 5.1371754498302735,
"density_atomic": 0.06791738571838546,
"volume": 147.2377049591437,
"volume_molar": 8.866861844433135,
"formula_full": "Sr1 Ca1 La1 Nb1 O6",
"formula_reduced": "SrCaLaNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.01143793999998,
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"updated_at": "2021-11-28T01:37:20.310000Z",
"spacegroup": 216
},
{
"id": "mp-1233960",
"created_at": "2022-09-04T14:45:56.107926Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n5.962239 0.000000 0.000000\n0.000000 8.980456 -0.541857\n0.000000 1.182542 10.837430\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.828394 0.588469 Ba\n0.750000 0.552101 0.779809 Ba\n0.250000 0.451724 0.224236 Ba\n0.750000 0.005177 0.878418 Ba\n0.250000 0.969167 0.175603 Ba\n0.750000 0.173110 0.404895 Ba\n0.250000 0.304159 0.936559 Mg\n0.250000 0.241732 0.658225 Sc\n0.750000 0.759574 0.296245 Sc\n0.250000 0.477863 0.520859 C\n0.750000 0.539309 0.472009 C\n0.250000 0.590337 0.447704 O\n0.750000 0.678549 0.500967 O\n0.250000 0.485980 0.640888 O\n0.250000 0.340577 0.480750 O\n0.750000 0.431656 0.553849 O\n0.750000 0.514753 0.354396 O\n0.482189 0.207255 0.228357 F\n0.250000 0.077274 0.946511 F\n0.750000 0.929651 0.125780 F\n0.517453 0.797496 0.781299 F\n0.477328 0.088643 0.611255 F\n0.490281 0.699291 0.194456 F\n0.016367 0.272944 0.795022 F\n0.483633 0.272944 0.795022 F\n0.022672 0.088643 0.611255 F\n0.981457 0.908828 0.371526 F\n0.982547 0.797496 0.781299 F\n0.017811 0.207255 0.228357 F\n0.009719 0.699291 0.194456 F\n0.518543 0.908828 0.371526 F\n",
"nsites": 31,
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"elements": [
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"Mg",
"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 3.76452538523028,
"density_atomic": 0.053073494289969755,
"volume": 584.0957037919891,
"volume_molar": 11.346795308214917,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -208.66782166,
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"updated_at": "2021-11-28T01:37:11.049000Z",
"spacegroup": 6
},
{
"id": "mp-626337",
"created_at": "2022-09-04T14:46:03.703517Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.139812 0.000000 0.000000\n0.073641 6.506817 0.000000\n0.377863 0.192562 11.479382\nSr H O\n2 32 20\ndirect\n0.968016 0.993797 0.498604 Sr\n0.005262 0.017854 0.997484 Sr\n0.055798 0.692060 0.710772 H\n0.244123 0.630690 0.611206 H\n0.913861 0.378452 0.657721 H\n0.676339 0.376598 0.605165 H\n0.697083 0.813335 0.710424 H\n0.576585 0.719417 0.604888 H\n0.386211 0.066917 0.638711 H\n0.348929 0.301685 0.596787 H\n0.965151 0.683368 0.207931 H\n0.750188 0.643059 0.127209 H\n0.083078 0.388172 0.170388 H\n0.299400 0.397067 0.091471 H\n0.400529 0.744554 0.111388 H\n0.286510 0.867037 0.215871 H\n0.565814 0.073920 0.143582 H\n0.632255 0.305482 0.112031 H\n0.789369 0.250739 0.285046 H\n0.696767 0.382681 0.392155 H\n0.261479 0.588341 0.381735 H\n0.018738 0.519461 0.364417 H\n0.353647 0.225488 0.370009 H\n0.447789 0.999041 0.371773 H\n0.718273 0.831490 0.289458 H\n0.600906 0.707674 0.397884 H\n0.184613 0.246715 0.766452 H\n0.070352 0.421443 0.846004 H\n0.753850 0.583321 0.926751 H\n0.093958 0.711914 0.868420 H\n0.712245 0.171971 0.779328 H\n0.609442 0.269340 0.891815 H\n0.438227 0.728358 0.902558 H\n0.453957 0.963303 0.866621 H\n0.478526 0.504067 0.561241 O\n0.553073 0.524968 0.072102 O\n0.492092 0.507746 0.431249 O\n0.596738 0.525307 0.944278 O\n0.098638 0.697649 0.625572 O\n0.799519 0.283757 0.637480 O\n0.636775 0.852944 0.635491 O\n0.271178 0.171872 0.627971 O\n0.858798 0.747358 0.155839 O\n0.161330 0.319627 0.107329 O\n0.333162 0.879854 0.133982 O\n0.693308 0.166445 0.138988 O\n0.833993 0.304625 0.360795 O\n0.116333 0.639526 0.350888 O\n0.307991 0.081401 0.367722 O\n0.666137 0.849794 0.371366 O\n0.140349 0.282241 0.847853 O\n0.943705 0.675557 0.851920 O\n0.661332 0.134991 0.860154 O\n0.346596 0.851014 0.883473 O\n",
"nsites": 54,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.9099176113920788,
"density_atomic": 0.11774747035731829,
"volume": 458.60857847842306,
"volume_molar": 5.114454469149204,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.29288502,
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"updated_at": "2021-11-28T01:37:18.286000Z",
"spacegroup": 1
},
{
"id": "mp-1245305",
"created_at": "2022-09-04T14:46:04.529051Z",
"structure_string": "Ca50 O50\n1.0\n12.048371 -0.854560 0.335562\n-0.833400 11.704869 0.291680\n0.323628 0.282756 11.802512\nCa O\n50 50\ndirect\n0.549801 0.150448 0.710316 Ca\n0.044253 0.145687 0.655412 Ca\n0.093085 0.011480 0.422510 Ca\n0.127768 0.199049 0.932368 Ca\n0.628334 0.162249 0.400482 Ca\n0.932175 0.716011 0.947165 Ca\n0.990715 0.607545 0.676211 Ca\n0.262319 0.814470 0.369922 Ca\n0.220991 0.418403 0.747942 Ca\n0.150038 0.921180 0.924358 Ca\n0.560576 0.725755 0.011530 Ca\n0.042779 0.631245 0.412769 Ca\n0.961562 0.400296 0.921010 Ca\n0.303911 0.164152 0.679169 Ca\n0.759825 0.925172 0.219406 Ca\n0.209285 0.358448 0.112524 Ca\n0.281742 0.652591 0.578012 Ca\n0.720757 0.504188 0.928834 Ca\n0.472821 0.364646 0.559343 Ca\n0.067764 0.876689 0.669403 Ca\n0.454205 0.021734 0.164060 Ca\n0.833699 0.404896 0.454372 Ca\n0.539455 0.808972 0.338681 Ca\n0.844578 0.377120 0.189877 Ca\n0.510267 0.732966 0.762532 Ca\n0.650966 0.980515 0.987507 Ca\n0.829619 0.242983 0.715563 Ca\n0.392848 0.943063 0.889118 Ca\n0.451522 0.456978 0.858256 Ca\n0.229227 0.663172 0.867629 Ca\n0.914563 0.032594 0.951324 Ca\n0.060436 0.579873 0.144299 Ca\n0.718451 0.584980 0.651645 Ca\n0.283718 0.748643 0.112933 Ca\n0.017284 0.864447 0.172098 Ca\n0.811722 0.803531 0.466005 Ca\n0.607189 0.530908 0.373334 Ca\n0.961891 0.156387 0.211649 Ca\n0.805183 0.627067 0.206121 Ca\n0.394478 0.220389 0.949301 Ca\n0.672425 0.236304 0.992656 Ca\n0.594982 0.928310 0.576267 Ca\n0.113043 0.336692 0.460335 Ca\n0.214006 0.072870 0.171669 Ca\n0.840476 0.091943 0.474373 Ca\n0.319565 0.920547 0.610539 Ca\n0.798560 0.835878 0.752122 Ca\n0.354985 0.184206 0.369060 Ca\n0.315282 0.540456 0.312330 Ca\n0.509457 0.347727 0.187094 Ca\n0.383933 0.721980 0.269692 O\n0.925603 0.954759 0.574015 O\n0.195039 0.286995 0.618444 O\n0.578355 0.887725 0.146279 O\n0.110030 0.733409 0.009828 O\n0.696365 0.717103 0.330405 O\n0.258138 0.094525 0.861338 O\n0.786027 0.092073 0.070405 O\n0.531881 0.099836 0.943492 O\n0.881435 0.530678 0.040874 O\n0.678115 0.970740 0.401418 O\n0.455623 0.174838 0.531186 O\n0.232654 0.537874 0.149567 O\n0.848364 0.649582 0.785242 O\n0.087027 0.521631 0.800004 O\n0.706806 0.120266 0.616280 O\n0.467692 0.967515 0.710837 O\n0.224705 0.830811 0.771901 O\n0.656353 0.438795 0.530984 O\n0.436077 0.415388 0.364891 O\n0.854299 0.798113 0.103206 O\n0.970322 0.895539 0.842308 O\n0.677060 0.767823 0.617549 O\n0.446845 0.301039 0.746595 O\n0.176073 0.033997 0.594346 O\n0.263286 0.355362 0.923396 O\n0.060754 0.043316 0.062443 O\n0.652072 0.847247 0.870552 O\n0.116195 0.743314 0.261781 O\n0.300268 0.945481 0.070754 O\n0.415243 0.805228 0.507212 O\n0.931473 0.512051 0.296983 O\n0.878577 0.610857 0.529922 O\n0.934514 0.966396 0.308388 O\n0.357475 0.576631 0.730437 O\n0.941938 0.275355 0.555945 O\n0.019386 0.316258 0.084086 O\n0.591787 0.599859 0.856082 O\n0.681876 0.458287 0.224196 O\n0.136641 0.757786 0.541127 O\n0.120338 0.191626 0.327723 O\n0.399166 0.747332 0.941382 O\n0.816469 0.238056 0.335603 O\n0.334754 0.230166 0.139961 O\n0.185356 0.528378 0.459581 O\n0.782218 0.346966 0.858288 O\n0.274555 0.001485 0.334036 O\n0.975824 0.192108 0.825728 O\n0.520450 0.170817 0.262596 O\n0.555462 0.367358 0.996358 O\n",
"nsites": 100,
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"volume": 1653.6144099929397,
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"formula_full": "Ca50 O50",
"formula_reduced": "CaO",
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"energy": -648.7421519100001,
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"spacegroup": 1
},
{
"id": "mp-1517046",
"created_at": "2022-09-04T14:45:55.692395Z",
"structure_string": "Sr1 Ca1 Dy1 Sb1 O6\n1.0\n0.000000 -4.177673 -4.177673\n4.177673 0.000000 -4.177673\n4.177673 -4.177673 0.000000\nSr Ca Dy Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737622 0.262378 0.262378 O\n0.262378 0.737622 0.737622 O\n0.737622 0.262378 0.737622 O\n0.262378 0.737622 0.262378 O\n0.737622 0.737622 0.262378 O\n0.262378 0.262378 0.737622 O\n",
"nsites": 10,
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"elements": [
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"Dy",
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"O"
],
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"density": 5.784162671779405,
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"volume": 145.82545013241827,
"volume_molar": 8.781813870877835,
"formula_full": "Sr1 Ca1 Dy1 Sb1 O6",
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"energy": -72.09867874,
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"spacegroup": 216
},
{
"id": "mp-1111386",
"created_at": "2022-09-04T14:45:55.946143Z",
"structure_string": "K2 Rb1 Al1 F6\n1.0\n0.000000 4.466640 4.466640\n4.466640 0.000000 4.466640\n4.466640 4.466640 0.000000\nK Rb Al F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.794548 0.205452 0.205452 F\n0.205452 0.205452 0.794548 F\n0.205452 0.794548 0.794548 F\n0.205452 0.794548 0.205452 F\n0.794548 0.205452 0.794548 F\n0.794548 0.794548 0.205452 F\n",
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{
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{
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{
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