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{
"id": "mp-1181612",
"created_at": "2022-09-04T14:45:56.600379Z",
"structure_string": "Hg4 C4 I12 N4\n1.0\n8.838122 0.000000 0.861100\n0.000000 7.829237 0.000000\n2.968890 0.000000 18.671909\nHg C I N\n4 4 12 4\ndirect\n0.006699 0.526491 0.272938 Hg\n0.506699 0.973509 0.772938 Hg\n0.993301 0.473509 0.727062 Hg\n0.493301 0.026491 0.227062 Hg\n0.546150 0.748514 0.453615 C\n0.046150 0.751486 0.953615 C\n0.453850 0.251486 0.546385 C\n0.953850 0.248514 0.046385 C\n0.868588 0.771918 0.219387 I\n0.368588 0.728082 0.719387 I\n0.131412 0.228082 0.780613 I\n0.631412 0.271918 0.280613 I\n0.317088 0.760507 0.465114 I\n0.817088 0.739493 0.965114 I\n0.682912 0.239493 0.534886 I\n0.182912 0.260507 0.034886 I\n0.366189 0.784844 0.165471 I\n0.866189 0.715156 0.665471 I\n0.633811 0.215155 0.834529 I\n0.133811 0.284845 0.334529 I\n0.680698 0.740219 0.446965 N\n0.180698 0.759781 0.946965 N\n0.319302 0.259781 0.553035 N\n0.819302 0.240219 0.053035 N\n",
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{
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"structure_string": "Cs2 La2 Cl8 O6\n1.0\n8.020561 0.000000 0.000000\n0.000000 7.286273 0.000000\n0.000000 1.521450 9.314322\nCs La Cl O\n2 2 8 6\ndirect\n0.750000 0.408036 0.325624 Cs\n0.250000 0.591964 0.674376 Cs\n0.750000 0.057393 0.883428 La\n0.250000 0.942607 0.116572 La\n0.494667 0.763739 0.950601 Cl\n0.994667 0.236261 0.049399 Cl\n0.505333 0.236261 0.049399 Cl\n0.005333 0.763739 0.950601 Cl\n0.530279 0.197633 0.642899 Cl\n0.030279 0.802367 0.357101 Cl\n0.469721 0.802367 0.357101 Cl\n0.969721 0.197633 0.642899 Cl\n0.750000 0.047647 0.152718 O\n0.250000 0.952353 0.847282 O\n0.750000 0.957290 0.647261 O\n0.250000 0.042710 0.352739 O\n0.750000 0.366355 0.752378 O\n0.250000 0.633645 0.247622 O\n",
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"formula_full": "Cs2 La2 Cl8 O6",
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{
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"structure_string": "Ca2 V2 Bi2 O12\n1.0\n5.382151 0.000000 0.000000\n0.000000 7.113312 0.000000\n0.000000 1.555138 7.422360\nCa V Bi O\n2 2 2 12\ndirect\n0.740198 0.730981 0.065815 Ca\n0.240198 0.269019 0.934185 Ca\n0.708866 0.220259 0.211424 V\n0.208866 0.779741 0.788576 V\n0.232989 0.400037 0.430617 Bi\n0.732989 0.599963 0.569383 Bi\n0.971370 0.351303 0.651289 O\n0.044072 0.242587 0.240384 O\n0.517498 0.188618 0.406735 O\n0.017498 0.811382 0.593265 O\n0.452145 0.396359 0.673438 O\n0.655573 0.038278 0.103817 O\n0.952145 0.603641 0.326562 O\n0.471370 0.648697 0.348711 O\n0.155573 0.961722 0.896183 O\n0.544072 0.757413 0.759616 O\n0.083755 0.584568 0.929327 O\n0.583755 0.415432 0.070673 O\n",
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"formula_full": "Ca2 V2 Bi2 O12",
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{
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"structure_string": "K2 Nd1 Cu1 I6\n1.0\n0.000000 5.966157 5.966157\n5.966157 0.000000 5.966157\n5.966157 5.966157 0.000000\nK Nd Cu I\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 Nd\n0.000000 0.000000 0.000000 Cu\n0.759940 0.240060 0.240060 I\n0.240060 0.240060 0.759940 I\n0.240060 0.759940 0.759940 I\n0.240060 0.759940 0.240060 I\n0.759940 0.240060 0.759940 I\n0.759940 0.759940 0.240060 I\n",
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"formula_full": "K2 Nd1 Cu1 I6",
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"spacegroup": 225
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{
"id": "mp-697236",
"created_at": "2022-09-04T14:45:56.651652Z",
"structure_string": "Mg2 H4 Se4 O12\n1.0\n5.326555 0.000000 0.000000\n0.000000 5.689381 0.000000\n0.000000 5.553712 9.263591\nMg H Se O\n2 4 4 12\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.045427 0.701415 0.528415 H\n0.454573 0.701415 0.028415 H\n0.954573 0.298585 0.471585 H\n0.545427 0.298585 0.971585 H\n0.319784 0.316743 0.664833 Se\n0.180216 0.316743 0.164833 Se\n0.680216 0.683257 0.335167 Se\n0.819784 0.683257 0.835167 Se\n0.082503 0.170080 0.782909 O\n0.417497 0.170080 0.282909 O\n0.917497 0.829920 0.217091 O\n0.582504 0.829920 0.717091 O\n0.246829 0.250150 0.530794 O\n0.253171 0.250150 0.030794 O\n0.753171 0.749850 0.469206 O\n0.746829 0.749850 0.969206 O\n0.221094 0.681205 0.569959 O\n0.278906 0.681205 0.069959 O\n0.778906 0.318795 0.430041 O\n0.721094 0.318795 0.930041 O\n",
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"formula_full": "Mg2 H4 Se4 O12",
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{
"id": "mp-1204447",
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"structure_string": "Nd4 Tm11 S22\n1.0\n1.958112 19.441399 0.000000\n-1.958112 19.441399 0.000000\n0.000000 0.277535 11.288634\nNd Tm S\n4 11 22\ndirect\n0.104685 0.104685 0.987487 Nd\n0.895315 0.895315 0.012513 Nd\n0.367012 0.367012 0.651725 Nd\n0.632988 0.632988 0.348275 Nd\n0.797765 0.797765 0.941785 Tm\n0.202235 0.202235 0.058215 Tm\n0.461647 0.461647 0.729607 Tm\n0.538353 0.538353 0.270393 Tm\n0.657659 0.657659 0.698988 Tm\n0.342341 0.342341 0.301012 Tm\n0.263653 0.263653 0.648259 Tm\n0.736347 0.736347 0.351741 Tm\n0.069743 0.069743 0.639393 Tm\n0.930257 0.930257 0.360607 Tm\n0.000000 0.000000 0.000000 Tm\n0.087697 0.087697 0.246421 S\n0.912303 0.912303 0.753579 S\n0.189156 0.189156 0.308648 S\n0.810844 0.810844 0.691352 S\n0.280245 0.280245 0.410581 S\n0.719755 0.719755 0.589419 S\n0.444780 0.444780 0.506324 S\n0.555220 0.555220 0.493676 S\n0.134935 0.134935 0.546756 S\n0.865065 0.865065 0.453244 S\n0.592844 0.592844 0.787422 S\n0.407156 0.407156 0.212578 S\n0.453095 0.453095 0.969506 S\n0.546905 0.546905 0.030494 S\n0.350251 0.350251 0.907657 S\n0.649749 0.649749 0.092343 S\n0.168744 0.168744 0.848653 S\n0.831256 0.831256 0.151347 S\n0.007868 0.007868 0.760327 S\n0.992132 0.992132 0.239673 S\n0.254964 0.254964 0.880803 S\n0.745036 0.745036 0.119197 S\n",
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{
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"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",
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"formula_full": "Sr1 Ca1 Dy1 Sb1 O6",
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{
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"structure_string": "V2 Ni1 Sb1\n1.0\n0.000000 3.091508 3.091508\n3.091508 0.000000 3.091508\n3.091508 3.091508 0.000000\nV Ni Sb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 V\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Sb\n",
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{
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"structure_string": "Mg8 Cr8 Si12 O48\n1.0\n-5.843840 5.843840 5.849263\n5.843840 -5.843840 5.849263\n5.843840 5.843840 -5.849263\nMg Cr Si O\n8 8 12 48\ndirect\n0.746814 0.375000 0.871814 Mg\n0.625000 0.996814 0.871814 Mg\n0.125000 0.753186 0.128186 Mg\n0.503186 0.875000 0.128186 Mg\n0.003186 0.875000 0.628186 Mg\n0.125000 0.253186 0.628186 Mg\n0.625000 0.496814 0.371814 Mg\n0.246814 0.375000 0.371814 Mg\n0.875000 0.625000 0.250000 Cr\n0.375000 0.125000 0.750000 Cr\n0.875000 0.125000 0.250000 Cr\n0.375000 0.625000 0.750000 Cr\n0.375000 0.125000 0.250000 Cr\n0.875000 0.125000 0.750000 Cr\n0.875000 0.625000 0.750000 Cr\n0.375000 0.625000 0.250000 Cr\n0.250081 0.875000 0.875081 Si\n0.125000 0.000081 0.375081 Si\n0.500000 0.500000 0.000000 Si\n0.625000 0.749919 0.624919 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.750081 0.875000 0.375081 Si\n0.250000 0.750000 0.500000 Si\n0.999919 0.375000 0.124919 Si\n0.625000 0.249919 0.124919 Si\n0.125000 0.500081 0.875081 Si\n0.499919 0.375000 0.624919 Si\n0.253332 0.016036 0.827952 O\n0.175379 0.503332 0.737296 O\n0.766036 0.438083 0.262704 O\n0.065482 0.720106 0.453435 O\n0.184518 0.137953 0.154624 O\n0.355555 0.416844 0.625745 O\n0.458901 0.333156 0.438711 O\n0.362047 0.315482 0.845376 O\n0.166844 0.041099 0.561289 O\n0.779894 0.434518 0.546565 O\n0.083156 0.144445 0.374255 O\n0.470106 0.516671 0.154624 O\n0.770190 0.708901 0.625745 O\n0.479810 0.605555 0.438711 O\n0.887953 0.233329 0.453435 O\n0.188083 0.425379 0.172048 O\n0.483964 0.246668 0.172048 O\n0.996668 0.324621 0.262704 O\n0.266671 0.612047 0.546565 O\n0.061917 0.733964 0.737296 O\n0.894445 0.020190 0.561289 O\n0.074621 0.311917 0.827952 O\n0.983329 0.029894 0.845376 O\n0.791099 0.729810 0.374255 O\n0.496668 0.233964 0.672048 O\n0.574621 0.746668 0.762704 O\n0.983964 0.811917 0.237296 O\n0.684518 0.529894 0.046565 O\n0.565482 0.112047 0.345376 O\n0.394445 0.833156 0.874255 O\n0.291099 0.916844 0.061289 O\n0.387953 0.934518 0.654624 O\n0.583156 0.208901 0.938711 O\n0.970106 0.815482 0.953435 O\n0.666844 0.105555 0.125745 O\n0.279894 0.733329 0.345376 O\n0.979810 0.541099 0.874255 O\n0.270190 0.644445 0.061289 O\n0.862047 0.016671 0.046565 O\n0.561917 0.824621 0.327952 O\n0.266036 0.003332 0.327952 O\n0.753332 0.925379 0.237296 O\n0.483329 0.637953 0.953435 O\n0.688083 0.516036 0.762704 O\n0.855555 0.229810 0.938711 O\n0.675379 0.938083 0.672048 O\n0.766671 0.220106 0.654624 O\n0.958901 0.520190 0.125745 O\n",
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{
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{
"id": "mp-1246389",
"created_at": "2022-09-04T14:45:55.773320Z",
"structure_string": "Cs4 Cd4 N4\n1.0\n12.126665 0.000000 0.000000\n0.000000 3.926256 0.000000\n0.000000 0.000000 7.381179\nCs Cd N\n4 4 4\ndirect\n0.656128 0.250000 0.055942 Cs\n0.156128 0.250000 0.444058 Cs\n0.343872 0.750000 0.944058 Cs\n0.843872 0.750000 0.555942 Cs\n0.557892 0.250000 0.616782 Cd\n0.057892 0.250000 0.883218 Cd\n0.442108 0.750000 0.383218 Cd\n0.942108 0.750000 0.116782 Cd\n0.915446 0.250000 0.220871 N\n0.415446 0.250000 0.279129 N\n0.084554 0.750000 0.779129 N\n0.584554 0.750000 0.720871 N\n",
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{
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"structure_string": "Ag4 N8 Cl4 O16\n1.0\n0.000000 -7.000795 0.000000\n-7.448789 0.000000 0.000000\n0.000000 0.000000 -10.875857\nAg N Cl O\n4 8 4 16\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.214632 0.457701 N\n0.000000 0.785368 0.542299 N\n0.500000 0.714632 0.042299 N\n0.500000 0.285368 0.957701 N\n0.000000 0.924673 0.811308 N\n0.000000 0.075327 0.188692 N\n0.500000 0.424673 0.688692 N\n0.500000 0.575327 0.311308 N\n0.000000 0.451324 0.819756 Cl\n0.000000 0.548676 0.180244 Cl\n0.500000 0.951324 0.680244 Cl\n0.500000 0.048676 0.319756 Cl\n0.828890 0.557005 0.837378 O\n0.828890 0.442995 0.162622 O\n0.671110 0.057005 0.662622 O\n0.671110 0.942995 0.337378 O\n0.171110 0.442995 0.162622 O\n0.171110 0.557005 0.837378 O\n0.328890 0.942995 0.337378 O\n0.328890 0.057005 0.662622 O\n0.000000 0.372948 0.692130 O\n0.000000 0.627052 0.307870 O\n0.500000 0.872948 0.807870 O\n0.500000 0.127052 0.192130 O\n0.000000 0.297187 0.904518 O\n0.000000 0.702813 0.095482 O\n0.500000 0.797187 0.595482 O\n0.500000 0.202813 0.404518 O\n",
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"density": 2.756093342174519,
"density_atomic": 0.056422646998615794,
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"formula_full": "Ag4 N8 Cl4 O16",
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"updated_at": "2021-11-28T01:37:13.624000Z",
"spacegroup": 58
}
]
}