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{
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{
"id": "mp-1029395",
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"structure_string": "Li2 Cr2 N4\n1.0\n-2.307078 2.307078 4.221604\n2.307078 -2.307078 4.221604\n2.307078 2.307078 -4.221604\nLi Cr N\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.062467 0.625000 0.937467 N\n0.687533 0.125000 0.062533 N\n0.875000 0.937533 0.562533 N\n0.375000 0.312467 0.437467 N\n",
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{
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"structure_string": "K5 Cu1 Sb2\n1.0\n9.619047 -2.998197 0.000000\n9.619047 2.998197 0.000000\n8.684527 0.000000 5.108252\nK Cu Sb\n5 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.364842 0.364842 0.364842 K\n0.635158 0.635158 0.635158 K\n0.216793 0.216793 0.216793 K\n0.783207 0.783207 0.783207 K\n0.000000 0.000000 0.000000 Cu\n0.088428 0.088428 0.088428 Sb\n0.911572 0.911572 0.911572 Sb\n",
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{
"id": "mp-735521",
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"structure_string": "Mn4 H24 O12 F12\n1.0\n9.600129 0.000000 0.000000\n0.000000 6.529244 0.000000\n0.000000 1.666544 8.419039\nMn H O F\n4 24 12 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.253264 0.766124 0.043288 H\n0.753264 0.233876 0.456712 H\n0.746736 0.233876 0.956712 H\n0.246736 0.766124 0.543288 H\n0.317918 0.763564 0.215393 H\n0.817918 0.236436 0.284607 H\n0.682082 0.236436 0.784607 H\n0.182082 0.763564 0.715393 H\n0.400119 0.128170 0.640365 H\n0.900119 0.871830 0.859635 H\n0.599881 0.871830 0.359635 H\n0.099881 0.128170 0.140365 H\n0.277208 0.246142 0.525843 H\n0.777208 0.753858 0.974157 H\n0.722792 0.753858 0.474157 H\n0.222792 0.246142 0.025843 H\n0.466441 0.705300 0.758411 H\n0.966441 0.294700 0.741589 H\n0.533559 0.294700 0.241589 H\n0.033559 0.705300 0.258411 H\n0.436150 0.460009 0.825499 H\n0.936150 0.539991 0.674501 H\n0.563850 0.539991 0.174501 H\n0.063850 0.460009 0.325499 H\n0.313236 0.843500 0.105292 O\n0.813236 0.156500 0.394708 O\n0.686764 0.156500 0.894708 O\n0.186764 0.843500 0.605292 O\n0.378946 0.239928 0.545802 O\n0.878946 0.760072 0.954198 O\n0.621054 0.760072 0.454198 O\n0.121054 0.239928 0.045802 O\n0.450911 0.568483 0.728673 O\n0.950911 0.431517 0.771327 O\n0.549089 0.431517 0.271327 O\n0.049089 0.568483 0.228673 O\n0.451182 0.957714 0.794129 F\n0.951182 0.042286 0.705871 F\n0.548818 0.042286 0.205871 F\n0.048818 0.957714 0.294129 F\n0.603423 0.744126 0.033326 F\n0.103423 0.255874 0.466674 F\n0.396577 0.255874 0.966674 F\n0.896577 0.744126 0.533326 F\n0.347719 0.658815 0.413365 F\n0.847719 0.341185 0.086635 F\n0.652281 0.341185 0.586635 F\n0.152281 0.658815 0.913365 F\n",
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"formula_full": "Mn4 H24 O12 F12",
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{
"id": "mp-866471",
"created_at": "2022-09-04T14:40:07.124398Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n0.000000 6.409514 6.409514\n6.409514 0.000000 6.409514\n6.409514 6.409514 0.000000\nCa Sn S\n4 4 12\ndirect\n0.625000 0.125000 0.125000 Ca\n0.125000 0.625000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.125000 0.125000 0.125000 Ca\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.625000 0.625000 Sn\n0.971284 0.971284 0.528716 S\n0.528716 0.528716 0.971284 S\n0.971284 0.528716 0.971284 S\n0.528716 0.971284 0.528716 S\n0.528716 0.971284 0.971284 S\n0.971284 0.528716 0.528716 S\n0.278716 0.278716 0.721284 S\n0.721284 0.721284 0.278716 S\n0.278716 0.721284 0.278716 S\n0.721284 0.278716 0.721284 S\n0.721284 0.278716 0.278716 S\n0.278716 0.721284 0.721284 S\n",
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"elements": [
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"density": 3.215992432774672,
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"volume": 526.6296381842685,
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"formula_full": "Ca4 Sn4 S12",
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"spacegroup": 227
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{
"id": "mp-559685",
"created_at": "2022-09-04T14:40:07.126152Z",
"structure_string": "V8 Cd16 Te12 O60\n1.0\n5.479855 0.000000 0.000000\n0.000000 16.378369 0.000000\n0.000000 0.000000 16.686797\nV Cd Te O\n8 16 12 60\ndirect\n0.214749 0.916942 0.431019 V\n0.691718 0.750886 0.061279 V\n0.808282 0.249114 0.561279 V\n0.191718 0.749114 0.938721 V\n0.308282 0.250886 0.438721 V\n0.714749 0.583058 0.568981 V\n0.785251 0.416942 0.068981 V\n0.285251 0.083058 0.931019 V\n0.752744 0.413286 0.762700 Cd\n0.738924 0.912878 0.584570 Cd\n0.825514 0.085444 0.729848 Cd\n0.674486 0.914556 0.229848 Cd\n0.684536 0.746152 0.734833 Cd\n0.325514 0.414556 0.270152 Cd\n0.315464 0.246152 0.765167 Cd\n0.261076 0.412878 0.915430 Cd\n0.815464 0.253848 0.234833 Cd\n0.252744 0.086714 0.237300 Cd\n0.238924 0.587122 0.415430 Cd\n0.747256 0.586714 0.262700 Cd\n0.174486 0.585444 0.770152 Cd\n0.247256 0.913286 0.737300 Cd\n0.761076 0.087122 0.084570 Cd\n0.184536 0.753848 0.265167 Cd\n0.270817 0.425458 0.618961 Te\n0.202851 0.927381 0.106070 Te\n0.796601 0.249775 0.887737 Te\n0.797149 0.427381 0.393930 Te\n0.770817 0.074542 0.381039 Te\n0.702851 0.572619 0.893930 Te\n0.296601 0.250225 0.112263 Te\n0.229183 0.574542 0.118961 Te\n0.703399 0.750225 0.387737 Te\n0.729183 0.925458 0.881039 Te\n0.297149 0.072619 0.606070 Te\n0.203399 0.749775 0.612263 Te\n0.313732 0.854363 0.186810 O\n0.539861 0.505794 0.626529 O\n0.435590 0.177873 0.380887 O\n0.438787 0.522114 0.192414 O\n0.854693 0.655088 0.628459 O\n0.534467 0.325265 0.866372 O\n0.509637 0.180935 0.174935 O\n0.940391 0.143890 0.309973 O\n0.645307 0.344912 0.128459 O\n0.935590 0.322127 0.619113 O\n0.034467 0.174735 0.133628 O\n0.440391 0.356110 0.690027 O\n0.490363 0.680935 0.325065 O\n0.806872 0.829248 0.114424 O\n0.487372 0.507760 0.828886 O\n0.009637 0.319065 0.825065 O\n0.354693 0.844912 0.371541 O\n0.948333 0.709306 0.003112 O\n0.529965 0.498045 0.370103 O\n0.686268 0.354363 0.313190 O\n0.994623 0.366278 0.009545 O\n0.938787 0.977886 0.807586 O\n0.448333 0.790694 0.996888 O\n0.965533 0.674735 0.366372 O\n0.061213 0.477886 0.692414 O\n0.505377 0.633722 0.509545 O\n0.064155 0.038502 0.991376 O\n0.470035 0.998045 0.129897 O\n0.005377 0.866278 0.490455 O\n0.813732 0.645637 0.813190 O\n0.327775 0.684495 0.697158 O\n0.935845 0.538502 0.508624 O\n0.145307 0.155088 0.871541 O\n0.435845 0.961498 0.491376 O\n0.029965 0.001955 0.629897 O\n0.460139 0.005794 0.873471 O\n0.193128 0.329248 0.385576 O\n0.039861 0.994206 0.373471 O\n0.672225 0.184495 0.802842 O\n0.059609 0.643890 0.190027 O\n0.551667 0.290694 0.503112 O\n0.970035 0.501955 0.870103 O\n0.960139 0.494206 0.126529 O\n0.827775 0.815505 0.302842 O\n0.051667 0.209306 0.496888 O\n0.564410 0.677873 0.119113 O\n0.987372 0.992240 0.171114 O\n0.561213 0.022114 0.307586 O\n0.012628 0.492240 0.328886 O\n0.494623 0.133722 0.990455 O\n0.990363 0.819065 0.674935 O\n0.172225 0.315505 0.197158 O\n0.693128 0.170752 0.614424 O\n0.064410 0.822127 0.880887 O\n0.186268 0.145637 0.686810 O\n0.512628 0.007760 0.671114 O\n0.564155 0.461498 0.008624 O\n0.465533 0.825265 0.633628 O\n0.559609 0.856110 0.809973 O\n0.306872 0.670752 0.885576 O\n",
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{
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"structure_string": "Ba1 Y1 Fe2 O5\n1.0\n3.983254 0.000000 0.000000\n0.000000 3.983793 0.000000\n0.000000 0.000000 7.611132\nBa Y Fe O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Y\n0.499999 0.500001 0.268205 Fe\n0.499999 0.500001 0.731795 Fe\n0.499999 0.000000 0.313553 O\n0.499999 0.000000 0.686447 O\n0.000000 0.500001 0.313649 O\n0.000000 0.500001 0.686351 O\n0.499999 0.500001 0.000000 O\n",
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"formula_full": "Ba1 Y1 Fe2 O5",
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{
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{
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{
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"structure_string": "Rb2 Li1 Y1 I6\n1.0\n0.000000 6.009888 6.009888\n6.009888 0.000000 6.009888\n6.009888 6.009888 0.000000\nRb Li Y I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.748584 0.251416 0.251416 I\n0.251416 0.251416 0.748584 I\n0.251416 0.748584 0.748584 I\n0.251416 0.748584 0.251416 I\n0.748584 0.251416 0.748584 I\n0.748584 0.748584 0.251416 I\n",
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{
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],
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{
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"formula_full": "Nd2 Re2 Si2 C1",
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{
"id": "mp-1204181",
"created_at": "2022-09-04T14:40:07.153848Z",
"structure_string": "Ag2 S16 N18 Cl4 O24\n1.0\n-7.752901 7.752901 6.942107\n7.752901 -7.752901 6.942107\n7.752901 7.752901 -6.942107\nAg S N Cl O\n2 16 18 4 24\ndirect\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.141640 0.522527 0.254143 S\n0.108360 0.862503 0.880887 S\n0.268384 0.887497 0.745857 S\n0.981616 0.227473 0.119113 S\n0.477473 0.731616 0.619113 S\n0.772527 0.891640 0.754143 S\n0.112503 0.858360 0.380887 S\n0.137497 0.018384 0.245857 S\n0.375287 0.570406 0.262690 S\n0.874713 0.637403 0.695119 S\n0.307716 0.112597 0.737310 S\n0.942284 0.179594 0.304881 S\n0.429594 0.692284 0.804881 S\n0.820406 0.125287 0.762690 S\n0.887403 0.624713 0.195119 S\n0.362597 0.057716 0.237310 S\n0.750000 0.250000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.398748 0.898748 0.500000 N\n0.851252 0.851252 0.000000 N\n0.101252 0.601252 0.500000 N\n0.148748 0.148748 0.000000 N\n0.625000 0.809664 0.684664 N\n0.125000 0.940336 0.315336 N\n0.190336 0.875000 0.815336 N\n0.059664 0.375000 0.184664 N\n0.813367 0.378288 0.801867 N\n0.436633 0.738499 0.064921 N\n0.576421 0.011501 0.198133 N\n0.673579 0.371712 0.935079 N\n0.621712 0.423579 0.435079 N\n0.628288 0.563367 0.301867 N\n0.988499 0.186633 0.564921 N\n0.261501 0.326421 0.698133 N\n0.125000 0.225623 0.600623 Cl\n0.625000 0.524377 0.399377 Cl\n0.774377 0.375000 0.899377 Cl\n0.475623 0.875000 0.100623 Cl\n0.451633 0.705353 0.351681 O\n0.798367 0.650048 0.753720 O\n0.353672 0.099952 0.648319 O\n0.896328 0.044647 0.246280 O\n0.294647 0.646328 0.746280 O\n0.955353 0.201633 0.851681 O\n0.900048 0.548367 0.253720 O\n0.349952 0.103672 0.148319 O\n0.363202 0.476360 0.305197 O\n0.886798 0.691995 0.613158 O\n0.171162 0.058005 0.694803 O\n0.078838 0.273640 0.386842 O\n0.523640 0.828838 0.886842 O\n0.726360 0.113202 0.805197 O\n0.941995 0.636798 0.113158 O\n0.308005 0.921162 0.194803 O\n0.328546 0.532253 0.135192 O\n0.921454 0.556646 0.703708 O\n0.397061 0.193354 0.864808 O\n0.852939 0.217747 0.296292 O\n0.467747 0.602939 0.796292 O\n0.782253 0.078546 0.635192 O\n0.806646 0.671454 0.203708 O\n0.443354 0.147061 0.364808 O\n",
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"formula_full": "Ag2 S16 N18 Cl4 O24",
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}
]
}