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{
"id": "mp-1228026",
"created_at": "2022-09-04T14:39:07.617994Z",
"structure_string": "Cs4 Re8 Os4 Se16 Cl12\n1.0\n9.116202 5.257185 0.000000\n-9.116202 5.257185 0.000000\n0.000000 0.110255 15.573432\nCs Re Os Se Cl\n4 8 4 16 12\ndirect\n0.999235 0.999363 0.499983 Cs\n0.999363 0.999235 0.999983 Cs\n0.334347 0.667362 0.249992 Cs\n0.667362 0.334347 0.749992 Cs\n0.665454 0.476915 0.318670 Re\n0.521726 0.188107 0.319404 Re\n0.476915 0.665454 0.818670 Re\n0.188107 0.521726 0.819404 Re\n0.188897 0.666324 0.681325 Re\n0.477801 0.811816 0.680681 Re\n0.666324 0.188897 0.181325 Re\n0.811816 0.477801 0.180681 Re\n0.812863 0.333610 0.320199 Os\n0.333610 0.812863 0.820199 Os\n0.334039 0.520756 0.679722 Os\n0.520756 0.334039 0.179722 Os\n0.667599 0.332482 0.449121 Se\n0.332482 0.667599 0.949121 Se\n0.334274 0.665729 0.550887 Se\n0.665729 0.334274 0.050887 Se\n0.943795 0.609252 0.317687 Se\n0.386716 0.331292 0.315172 Se\n0.670207 0.058221 0.318851 Se\n0.331292 0.386716 0.815172 Se\n0.609252 0.943795 0.817687 Se\n0.058221 0.670207 0.818851 Se\n0.058592 0.387608 0.682463 Se\n0.609716 0.665645 0.681142 Se\n0.332352 0.944708 0.684680 Se\n0.665645 0.609716 0.181142 Se\n0.387608 0.058592 0.182463 Se\n0.944708 0.332352 0.184680 Se\n0.004738 0.338395 0.406672 Cl\n0.661738 0.664440 0.405111 Cl\n0.334517 0.995389 0.407278 Cl\n0.664440 0.661738 0.905111 Cl\n0.338395 0.004738 0.906672 Cl\n0.995389 0.334517 0.907278 Cl\n0.997361 0.661905 0.594786 Cl\n0.339707 0.334742 0.592445 Cl\n0.666526 0.004373 0.593733 Cl\n0.334742 0.339707 0.092445 Cl\n0.661905 0.997361 0.094786 Cl\n0.004373 0.666526 0.093733 Cl\n",
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"formula_full": "Cs4 Re8 Os4 Se16 Cl12",
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{
"id": "mp-1190998",
"created_at": "2022-09-04T14:39:07.616823Z",
"structure_string": "Pr8 P8 S8\n1.0\n5.542230 0.000000 0.000000\n0.000000 5.624888 0.000000\n0.000000 0.000000 17.347868\nPr P S\n8 8 8\ndirect\n0.250000 0.483873 0.362480 Pr\n0.250000 0.983873 0.137520 Pr\n0.750000 0.516127 0.637520 Pr\n0.750000 0.016127 0.862480 Pr\n0.250000 0.016242 0.647256 Pr\n0.250000 0.516242 0.852744 Pr\n0.750000 0.983758 0.352744 Pr\n0.750000 0.483758 0.147256 Pr\n0.044192 0.305665 0.997443 P\n0.455808 0.805665 0.502557 P\n0.544192 0.694335 0.002557 P\n0.955808 0.194335 0.497443 P\n0.955808 0.694335 0.002557 P\n0.544192 0.194335 0.497443 P\n0.455808 0.305665 0.997443 P\n0.044192 0.805665 0.502557 P\n0.250000 0.484933 0.189106 S\n0.250000 0.984933 0.310894 S\n0.750000 0.515067 0.810894 S\n0.750000 0.015067 0.689106 S\n0.250000 0.012514 0.817299 S\n0.250000 0.512514 0.682701 S\n0.750000 0.987486 0.182701 S\n0.750000 0.487486 0.317299 S\n",
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"formula_full": "Pr8 P8 S8",
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"spacegroup": 62
},
{
"id": "mp-1216530",
"created_at": "2022-09-04T14:39:07.615734Z",
"structure_string": "Tl1 Pb1\n1.0\n5.880337 -1.780324 0.000000\n5.880337 1.780324 0.000000\n5.341328 0.000000 3.036138\nTl Pb\n1 1\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Pb\n",
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},
{
"id": "mp-1097447",
"created_at": "2022-09-04T14:39:07.614634Z",
"structure_string": "Li1 Be2 Rh1\n1.0\n-7.848453 0.000000 -4.531307\n-7.974080 -0.011112 4.748899\n-5.268939 7.640180 0.063457\nLi Be Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.722149 0.000000 0.000000 Be\n0.277851 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 Rh\n",
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"updated_at": "2021-11-28T01:34:30.110000Z",
"spacegroup": 71
},
{
"id": "mp-937920",
"created_at": "2022-09-04T14:39:07.611282Z",
"structure_string": "In4 Sb1 Te3\n1.0\n6.233387 4.419059 0.000000\n-6.233387 4.419059 0.000000\n0.000000 4.375959 4.418769\nIn Sb Te\n4 1 3\ndirect\n0.004085 0.004085 0.998571 In\n0.496178 0.496178 0.008249 In\n0.249130 0.753339 0.502642 In\n0.753339 0.249130 0.502642 In\n0.999182 0.999182 0.503508 Sb\n0.751513 0.254783 0.994086 Te\n0.254783 0.751513 0.994086 Te\n0.504944 0.504944 0.498525 Te\n",
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"volume": 243.43621399232367,
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"formula_full": "In4 Sb1 Te3",
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{
"id": "mp-1195839",
"created_at": "2022-09-04T14:39:07.606050Z",
"structure_string": "H24 C8 Se2 N4 O4\n1.0\n4.903526 4.519414 0.000000\n-4.903526 4.519414 0.000000\n0.000000 4.175425 10.555018\nH C Se N O\n24 8 2 4 4\ndirect\n0.545149 0.853712 0.222539 H\n0.146288 0.454851 0.277461 H\n0.454851 0.146288 0.777461 H\n0.853712 0.545149 0.722539 H\n0.463713 0.811227 0.391620 H\n0.188773 0.536287 0.108380 H\n0.536287 0.188773 0.608380 H\n0.811227 0.463713 0.891620 H\n0.574078 0.613645 0.325483 H\n0.386355 0.425922 0.174517 H\n0.425922 0.386355 0.674517 H\n0.613645 0.574078 0.825483 H\n0.008460 0.855018 0.416011 H\n0.144982 0.991540 0.083989 H\n0.991540 0.144982 0.583989 H\n0.855018 0.008460 0.916011 H\n0.844097 0.615130 0.438489 H\n0.384870 0.155903 0.061511 H\n0.155903 0.384870 0.561511 H\n0.615130 0.844097 0.938489 H\n0.737801 0.813609 0.505325 H\n0.186391 0.262199 0.994675 H\n0.262199 0.186391 0.494675 H\n0.813609 0.737801 0.005325 H\n0.580617 0.782987 0.311767 C\n0.217013 0.419383 0.188233 C\n0.419383 0.217013 0.688233 C\n0.782987 0.580617 0.811767 C\n0.849638 0.784952 0.423609 C\n0.215048 0.150362 0.076391 C\n0.150362 0.215048 0.576391 C\n0.784952 0.849638 0.923609 C\n0.841893 0.158107 0.250000 Se\n0.158107 0.841893 0.750000 Se\n0.797087 0.865481 0.303659 N\n0.134519 0.202913 0.196341 N\n0.202913 0.134519 0.696341 N\n0.865481 0.797087 0.803659 N\n0.735553 0.224249 0.132183 O\n0.775751 0.264447 0.367817 O\n0.264447 0.775751 0.867817 O\n0.224249 0.735553 0.632183 O\n",
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"formula_full": "H24 C8 Se2 N4 O4",
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{
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"structure_string": "Nd6 In22 Pt13\n1.0\n2.251490 14.342920 0.000000\n-2.251490 14.342920 0.000000\n0.000000 5.768927 13.999434\nNd In Pt\n6 22 13\ndirect\n0.453612 0.453612 0.698809 Nd\n0.837221 0.837221 0.530042 Nd\n0.546388 0.546388 0.301191 Nd\n0.162779 0.162779 0.469958 Nd\n0.821756 0.821756 0.080065 Nd\n0.178244 0.178244 0.919935 Nd\n0.326059 0.326059 0.719690 In\n0.875913 0.875913 0.831063 In\n0.673941 0.673941 0.280310 In\n0.435342 0.435342 0.502404 In\n0.857404 0.857404 0.281919 In\n0.727973 0.727973 0.751724 In\n0.237413 0.237413 0.083813 In\n0.408283 0.408283 0.952524 In\n0.055522 0.055522 0.936244 In\n0.956907 0.956907 0.339734 In\n0.762587 0.762587 0.916187 In\n0.712801 0.712801 0.565298 In\n0.564658 0.564658 0.497596 In\n0.287199 0.287199 0.434702 In\n0.272027 0.272027 0.248276 In\n0.944478 0.944478 0.063756 In\n0.591717 0.591717 0.047476 In\n0.529487 0.529487 0.820980 In\n0.124087 0.124087 0.168937 In\n0.470513 0.470513 0.179020 In\n0.142596 0.142596 0.718081 In\n0.043093 0.043093 0.660266 In\n0.619300 0.619300 0.848514 Pt\n0.901098 0.901098 0.635713 Pt\n0.032793 0.032793 0.139149 Pt\n0.392714 0.392714 0.362952 Pt\n0.098902 0.098902 0.364287 Pt\n0.251659 0.251659 0.636158 Pt\n0.000000 0.000000 0.500000 Pt\n0.320549 0.320549 0.912073 Pt\n0.679451 0.679451 0.087927 Pt\n0.380700 0.380700 0.151486 Pt\n0.967207 0.967207 0.860851 Pt\n0.748341 0.748341 0.363842 Pt\n0.607286 0.607286 0.637048 Pt\n",
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{
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{
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{
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},
{
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"created_at": "2022-09-04T14:39:07.592565Z",
"structure_string": "Lu2 Nb2 O8\n1.0\n5.454317 3.515725 0.000000\n-5.454317 3.515725 0.000000\n0.000000 3.393000 3.791118\nLu Nb O\n2 2 8\ndirect\n0.128706 0.871294 0.750000 Lu\n0.871294 0.128706 0.250000 Lu\n0.607264 0.392736 0.750000 Nb\n0.392736 0.607264 0.250000 Nb\n0.783206 0.720519 0.285187 O\n0.279481 0.216794 0.214813 O\n0.216794 0.279481 0.714813 O\n0.720519 0.783206 0.785187 O\n0.124453 0.549078 0.159108 O\n0.450922 0.875547 0.340892 O\n0.875547 0.450922 0.840892 O\n0.549078 0.124453 0.659108 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Lu-Nb-O",
"density": 7.580464193268706,
"density_atomic": 0.08253319843834471,
"volume": 145.39603731660097,
"volume_molar": 7.296628355556531,
"formula_full": "Lu2 Nb2 O8",
"formula_reduced": "LuNbO4",
"formula_anonymous": "ABC4",
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"energy_per_atom": -9.3180580075,
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"updated_at": "2021-11-28T01:34:44.828000Z",
"spacegroup": 15
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{
"id": "mp-974505",
"created_at": "2022-09-04T14:39:07.591748Z",
"structure_string": "Re1 Te1 O3\n1.0\n4.005481 0.000000 0.000000\n0.000000 4.005481 0.000000\n0.000000 0.000000 4.005481\nRe Te O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Re1 Te1 O3",
"formula_reduced": "ReTeO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:44.731000Z",
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}
]
}