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{
"id": "mp-1226421",
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"structure_string": "Cr8 Mo4 P12\n1.0\n0.000000 -3.129927 0.000000\n-5.460044 0.000000 -0.003822\n-0.012829 0.000000 -18.260005\nCr Mo P\n8 4 12\ndirect\n0.750000 0.994735 0.602762 Cr\n0.750000 0.994234 0.934493 Cr\n0.250000 0.510701 0.101394 Cr\n0.250000 0.508606 0.439511 Cr\n0.250000 0.508528 0.769950 Cr\n0.250000 0.011825 0.061046 Cr\n0.250000 0.009488 0.398622 Cr\n0.250000 0.010708 0.730261 Cr\n0.750000 0.493162 0.230543 Mo\n0.750000 0.489872 0.564770 Mo\n0.750000 0.490177 0.896093 Mo\n0.750000 0.993285 0.269322 Mo\n0.750000 0.310402 0.023240 P\n0.750000 0.316953 0.361373 P\n0.750000 0.309713 0.691624 P\n0.750000 0.815815 0.138295 P\n0.750000 0.821072 0.476906 P\n0.750000 0.819088 0.808254 P\n0.250000 0.678155 0.319141 P\n0.250000 0.696250 0.648792 P\n0.250000 0.695955 0.980376 P\n0.250000 0.179051 0.180681 P\n0.250000 0.170925 0.520351 P\n0.250000 0.171298 0.852203 P\n",
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{
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"structure_string": "Cr16 Mo24 O96\n1.0\n9.371128 0.000000 0.000000\n0.000000 15.871061 0.000000\n0.000000 5.223677 15.108611\nCr Mo O\n16 24 96\ndirect\n0.525301 0.066293 0.815276 Cr\n0.974699 0.566293 0.815276 Cr\n0.981408 0.690453 0.417325 Cr\n0.481408 0.809547 0.582675 Cr\n0.535925 0.564044 0.317938 Cr\n0.464075 0.435956 0.682062 Cr\n0.518592 0.190453 0.417325 Cr\n0.456894 0.324783 0.049041 Cr\n0.035925 0.935956 0.682062 Cr\n0.964075 0.064044 0.317938 Cr\n0.956894 0.175217 0.950959 Cr\n0.043106 0.824783 0.049041 Cr\n0.018592 0.309547 0.582675 Cr\n0.543106 0.675217 0.950959 Cr\n0.474699 0.933707 0.184724 Cr\n0.025301 0.433707 0.184724 Cr\n0.872042 0.639274 0.213297 Mo\n0.745010 0.981598 0.019255 Mo\n0.749035 0.993606 0.510551 Mo\n0.245010 0.518402 0.980745 Mo\n0.249035 0.506394 0.489449 Mo\n0.750965 0.493606 0.510551 Mo\n0.378699 0.725083 0.135051 Mo\n0.619505 0.768193 0.383261 Mo\n0.754990 0.481598 0.019255 Mo\n0.372042 0.860726 0.786703 Mo\n0.621301 0.274917 0.864949 Mo\n0.616044 0.610973 0.747892 Mo\n0.883956 0.110973 0.747892 Mo\n0.878699 0.774917 0.864949 Mo\n0.627958 0.139274 0.213297 Mo\n0.880495 0.268193 0.383261 Mo\n0.116044 0.889027 0.252108 Mo\n0.127958 0.360726 0.786703 Mo\n0.383956 0.389027 0.252108 Mo\n0.121301 0.225083 0.135051 Mo\n0.254990 0.018402 0.980745 Mo\n0.380495 0.231807 0.616739 Mo\n0.119505 0.731807 0.616739 Mo\n0.250965 0.006394 0.489449 Mo\n0.398422 0.761300 0.879404 O\n0.791296 0.564444 0.751165 O\n0.351882 0.905938 0.506076 O\n0.318116 0.503483 0.595017 O\n0.898422 0.738700 0.120596 O\n0.917588 0.681548 0.829660 O\n0.189220 0.229711 0.609072 O\n0.423528 0.378011 0.146052 O\n0.923528 0.121989 0.853948 O\n0.208704 0.435556 0.248835 O\n0.358206 0.104122 0.450730 O\n0.533957 0.048572 0.196189 O\n0.388339 0.281733 0.336132 O\n0.534712 0.764509 0.484716 O\n0.429582 0.130880 0.701307 O\n0.141794 0.604122 0.450730 O\n0.111531 0.125354 0.229109 O\n0.121233 0.499911 0.070307 O\n0.310780 0.729711 0.609072 O\n0.570418 0.869120 0.298693 O\n0.688056 0.586885 0.022324 O\n0.003334 0.778629 0.948812 O\n0.697759 0.765366 0.903623 O\n0.601578 0.238700 0.120596 O\n0.937664 0.653583 0.312483 O\n0.111721 0.011484 0.411160 O\n0.417588 0.818452 0.170340 O\n0.496666 0.278629 0.948812 O\n0.656986 0.927127 0.122141 O\n0.996666 0.221371 0.051188 O\n0.181884 0.003483 0.595017 O\n0.112384 0.086624 0.996431 O\n0.465288 0.235491 0.515284 O\n0.888469 0.874646 0.770891 O\n0.082412 0.318452 0.170340 O\n0.111661 0.781733 0.336132 O\n0.966043 0.548572 0.196189 O\n0.387616 0.586624 0.996431 O\n0.611661 0.718267 0.663868 O\n0.611531 0.374646 0.770891 O\n0.466043 0.951428 0.803811 O\n0.562336 0.153583 0.312483 O\n0.438212 0.328264 0.642512 O\n0.184010 0.882253 0.774187 O\n0.015966 0.040947 0.723622 O\n0.033957 0.451428 0.803811 O\n0.818116 0.996517 0.404983 O\n0.851882 0.594062 0.493924 O\n0.561788 0.671736 0.357488 O\n0.843014 0.427127 0.122141 O\n0.887616 0.913376 0.003569 O\n0.576472 0.621989 0.853948 O\n0.148118 0.405938 0.506076 O\n0.802241 0.265366 0.903623 O\n0.070418 0.630880 0.701307 O\n0.888279 0.988516 0.588840 O\n0.810780 0.770289 0.390928 O\n0.984034 0.959053 0.276378 O\n0.034712 0.735491 0.515284 O\n0.484034 0.540947 0.723622 O\n0.878767 0.500089 0.929693 O\n0.815990 0.117747 0.225813 O\n0.101578 0.261300 0.879404 O\n0.612384 0.413376 0.003569 O\n0.315990 0.382253 0.774187 O\n0.188056 0.913115 0.977676 O\n0.343014 0.072873 0.877859 O\n0.388469 0.625354 0.229109 O\n0.515966 0.459053 0.276378 O\n0.197759 0.734634 0.096377 O\n0.708704 0.064444 0.751165 O\n0.378767 0.999911 0.070307 O\n0.641794 0.895878 0.549270 O\n0.503334 0.721371 0.051188 O\n0.388279 0.511484 0.411160 O\n0.062336 0.346417 0.687517 O\n0.965288 0.264509 0.484716 O\n0.611721 0.488516 0.588840 O\n0.938212 0.171736 0.357488 O\n0.648118 0.094062 0.493924 O\n0.156986 0.572873 0.877859 O\n0.689220 0.270289 0.390928 O\n0.888339 0.218267 0.663868 O\n0.811944 0.086885 0.022324 O\n0.684010 0.617747 0.225813 O\n0.858206 0.395878 0.549270 O\n0.681884 0.496517 0.404983 O\n0.929582 0.369120 0.298693 O\n0.291296 0.935556 0.248835 O\n0.061788 0.828264 0.642512 O\n0.311944 0.413115 0.977676 O\n0.582412 0.181548 0.829660 O\n0.621233 0.000089 0.929693 O\n0.437664 0.846417 0.687517 O\n0.076472 0.878011 0.146052 O\n0.302241 0.234634 0.096377 O\n",
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"elements": [
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],
"chemical_system": "Cr-Mo-O",
"density": 3.4513144062671044,
"density_atomic": 0.06052245524936615,
"volume": 2247.0998481414767,
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"formula_full": "Cr16 Mo24 O96",
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"energy": -1174.05982373,
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{
"id": "mp-647862",
"created_at": "2022-09-04T14:47:24.678893Z",
"structure_string": "Cr8 Mo12 O48\n1.0\n9.402776 0.000000 0.000000\n0.000000 9.492028 0.000000\n0.000000 0.000000 13.071083\nCr Mo O\n8 12 48\ndirect\n0.250355 0.534599 0.618444 Cr\n0.749645 0.034599 0.618444 Cr\n0.249645 0.034599 0.881556 Cr\n0.249645 0.465401 0.118444 Cr\n0.750355 0.534599 0.881556 Cr\n0.750355 0.965401 0.118444 Cr\n0.250355 0.965401 0.381556 Cr\n0.749645 0.465401 0.381556 Cr\n0.104553 0.616386 0.355101 Mo\n0.027349 0.750000 0.000000 Mo\n0.972651 0.250000 0.000000 Mo\n0.895447 0.116386 0.355101 Mo\n0.895447 0.383614 0.644899 Mo\n0.604553 0.883614 0.855101 Mo\n0.472651 0.250000 0.500000 Mo\n0.395447 0.116386 0.144899 Mo\n0.527349 0.750000 0.500000 Mo\n0.104553 0.883614 0.644899 Mo\n0.395447 0.383614 0.855101 Mo\n0.604553 0.616386 0.144899 Mo\n0.819963 0.430495 0.523970 O\n0.915239 0.906716 0.641663 O\n0.680037 0.930495 0.976030 O\n0.082910 0.161310 0.908413 O\n0.680037 0.569505 0.023970 O\n0.417090 0.661310 0.591587 O\n0.084761 0.406716 0.641663 O\n0.319963 0.069505 0.023970 O\n0.359676 0.299353 0.169240 O\n0.140324 0.799353 0.330760 O\n0.415239 0.906716 0.858337 O\n0.082910 0.338690 0.091587 O\n0.136488 0.872439 0.932384 O\n0.859676 0.299353 0.330760 O\n0.640324 0.700647 0.830760 O\n0.917090 0.838690 0.091587 O\n0.863512 0.127561 0.067616 O\n0.359676 0.200647 0.830760 O\n0.584761 0.093284 0.141663 O\n0.084761 0.093284 0.358337 O\n0.180037 0.569505 0.476030 O\n0.819083 0.004320 0.259558 O\n0.417090 0.838690 0.408413 O\n0.363512 0.127561 0.432384 O\n0.319963 0.430495 0.976030 O\n0.859676 0.200647 0.669240 O\n0.915239 0.593284 0.358337 O\n0.140324 0.700647 0.669240 O\n0.863512 0.372439 0.932384 O\n0.363512 0.372439 0.567616 O\n0.415239 0.593284 0.141663 O\n0.180917 0.504320 0.259558 O\n0.640324 0.799353 0.169240 O\n0.180917 0.995680 0.740442 O\n0.819963 0.069505 0.476030 O\n0.584761 0.406716 0.858337 O\n0.180037 0.930495 0.523970 O\n0.319083 0.495680 0.759558 O\n0.582910 0.338690 0.408413 O\n0.819083 0.495680 0.740442 O\n0.680917 0.504320 0.240442 O\n0.917090 0.661310 0.908413 O\n0.636488 0.627561 0.432384 O\n0.319083 0.004320 0.240442 O\n0.636488 0.872439 0.567616 O\n0.136488 0.627561 0.067616 O\n0.582910 0.161310 0.591587 O\n0.680917 0.995680 0.759558 O\n",
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{
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"created_at": "2022-09-04T14:42:09.070610Z",
"structure_string": "Cr2 Ir2 O5\n1.0\n3.424171 0.000000 0.000000\n0.000000 3.424171 0.000000\n0.000000 0.000000 8.821242\nCr Ir O\n2 2 5\ndirect\n0.500000 0.500000 0.273175 Cr\n0.500000 0.500000 0.726825 Cr\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.137028 O\n0.500000 0.000000 0.862972 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.137028 O\n0.000000 0.500000 0.862972 O\n",
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{
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"spacegroup": 166
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{
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"structure_string": "Cr4 In2 S8\n1.0\n-3.626342 3.729127 5.226881\n3.626342 -3.729127 5.226881\n3.626342 3.729127 -5.226881\nCr In S\n4 2 8\ndirect\n0.620790 0.370790 0.250000 Cr\n0.379210 0.629210 0.750000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.227186 0.251983 0.975203 S\n0.776780 0.251983 0.524797 S\n0.766224 0.267870 0.001646 S\n0.766224 0.764578 0.498354 S\n0.772814 0.748017 0.024797 S\n0.223220 0.748017 0.475203 S\n0.233776 0.732130 0.998354 S\n0.233776 0.235422 0.501646 S\n",
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"formula_full": "Cr4 In2 S8",
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{
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"structure_string": "Cr4 In2 Pd4\n1.0\n7.266974 0.000000 0.000000\n0.000000 7.266974 0.000000\n0.000000 0.000000 3.280804\nCr In Pd\n4 2 4\ndirect\n0.659323 0.159323 0.500000 Cr\n0.340677 0.840677 0.500000 Cr\n0.159323 0.340677 0.500000 Cr\n0.840677 0.659323 0.500000 Cr\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.137187 0.637187 0.000000 Pd\n0.862813 0.362813 0.000000 Pd\n0.637187 0.862813 0.000000 Pd\n0.362813 0.137187 0.000000 Pd\n",
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"formula_full": "Cr4 In2 Pd4",
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"energy": -63.44735635,
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{
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"structure_string": "Cr2 H1 O4\n1.0\n3.022023 0.000000 0.000000\n0.000000 4.811843 0.000000\n0.000000 1.876795 4.882045\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 H\n0.000000 0.198375 0.604541 O\n0.500000 0.770223 0.912254 O\n0.500000 0.229777 0.087746 O\n0.000000 0.801625 0.395459 O\n",
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"formula_full": "Cr2 H1 O4",
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{
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{
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"formula_full": "Cr4 Hg2 Se6 S2",
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{
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"structure_string": "Cr2 Hg1 S4\n1.0\n3.584455 0.000000 0.000000\n0.000000 6.030998 0.000000\n0.000000 1.485131 6.725468\nCr Hg S\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Hg\n0.000000 0.791159 0.686631 S\n0.500000 0.290927 0.693495 S\n0.500000 0.709073 0.306505 S\n0.000000 0.208841 0.313369 S\n",
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}