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{
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{
"id": "mp-1197804",
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"structure_string": "Cu4 P16 S12 Br4\n1.0\n3.943984 -11.178205 0.000000\n3.943984 11.178205 0.000000\n0.000000 0.000000 10.536982\nCu P S Br\n4 16 12 4\ndirect\n0.804968 0.804968 0.500000 Cu\n0.304968 0.304968 0.000000 Cu\n0.195032 0.195032 0.500000 Cu\n0.695032 0.695032 0.000000 Cu\n0.714904 0.285096 0.472004 P\n0.285096 0.714904 0.527996 P\n0.785096 0.214904 0.972004 P\n0.214904 0.785096 0.027996 P\n0.618148 0.381852 0.712455 P\n0.381852 0.618148 0.287545 P\n0.881852 0.118148 0.212455 P\n0.118148 0.881852 0.787545 P\n0.723352 0.560999 0.541153 P\n0.560999 0.723352 0.458847 P\n0.060999 0.223352 0.041153 P\n0.223352 0.060999 0.958847 P\n0.276648 0.439001 0.458847 P\n0.439001 0.276648 0.541153 P\n0.939001 0.776648 0.958847 P\n0.776648 0.939001 0.041153 P\n0.862118 0.548958 0.433394 S\n0.548958 0.862118 0.566606 S\n0.048958 0.362118 0.933394 S\n0.362118 0.048958 0.066606 S\n0.137882 0.451042 0.566606 S\n0.451042 0.137882 0.433394 S\n0.951042 0.637882 0.066606 S\n0.637882 0.951042 0.933394 S\n0.710324 0.289676 0.673960 S\n0.289676 0.710324 0.326040 S\n0.789676 0.210324 0.173960 S\n0.210324 0.789676 0.826040 S\n0.972521 0.027479 0.675139 Br\n0.027479 0.972521 0.324861 Br\n0.527479 0.472521 0.175139 Br\n0.472521 0.527479 0.824861 Br\n",
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{
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"structure_string": "Mo8 N8\n1.0\n4.661058 3.885267 0.000000\n-4.661058 3.885267 0.000000\n0.000000 0.976421 5.015550\nMo N\n8 8\ndirect\n0.875052 0.875052 0.767900 Mo\n0.124948 0.124948 0.232100 Mo\n0.398504 0.025301 0.727326 Mo\n0.025301 0.398504 0.727326 Mo\n0.516500 0.516500 0.740291 Mo\n0.601496 0.974699 0.272674 Mo\n0.974699 0.601496 0.272674 Mo\n0.483500 0.483500 0.259709 Mo\n0.314400 0.685600 0.500000 N\n0.685600 0.314400 0.500000 N\n0.200150 0.457795 0.049989 N\n0.542205 0.799850 0.950011 N\n0.131140 0.868860 0.000000 N\n0.457795 0.200150 0.049989 N\n0.868860 0.131140 0.000000 N\n0.799850 0.542205 0.950011 N\n",
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"formula_full": "Mo8 N8",
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{
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"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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{
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"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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{
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{
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{
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{
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"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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{
"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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},
{
"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",
"nsites": 4,
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"elements": [
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"Rh"
],
"chemical_system": "Be-Li-Rh",
"density": 0.37842921051042777,
"density_atomic": 0.007128923361859901,
"volume": 561.0945435884753,
"volume_molar": 84.47475802894382,
"formula_full": "Li1 Be2 Rh1",
"formula_reduced": "LiBe2Rh",
"formula_anonymous": "ABC2",
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},
{
"id": "mp-761922",
"created_at": "2022-09-04T14:39:09.579157Z",
"structure_string": "Li2 Nb2 Te6 O24\n1.0\n7.440119 0.000000 0.000000\n0.325990 7.437250 0.000000\n0.298380 0.327768 7.433129\nLi Nb Te O\n2 2 6 24\ndirect\n0.776671 0.269110 0.272831 Li\n0.283627 0.792390 0.787377 Li\n0.995125 0.998272 0.999827 Nb\n0.499094 0.998720 0.495615 Nb\n0.999651 0.498736 0.994894 Te\n0.999077 0.994531 0.499924 Te\n0.499589 0.000559 0.999511 Te\n0.999128 0.499111 0.498713 Te\n0.498742 0.496600 0.998202 Te\n0.495312 0.499696 0.498622 Te\n0.249547 0.429210 0.059013 O\n0.056386 0.944395 0.253967 O\n0.052797 0.250201 0.428622 O\n0.425894 0.744572 0.050911 O\n0.439887 0.058083 0.242794 O\n0.246518 0.566416 0.435095 O\n0.061490 0.430050 0.746367 O\n0.560840 0.430431 0.247099 O\n0.242626 0.936399 0.563942 O\n0.742519 0.944628 0.062427 O\n0.441638 0.255224 0.554523 O\n0.936332 0.256573 0.057359 O\n0.060903 0.740114 0.934283 O\n0.553260 0.740995 0.440575 O\n0.253126 0.041897 0.934101 O\n0.754275 0.055419 0.434407 O\n0.432123 0.565271 0.748865 O\n0.930541 0.555259 0.247118 O\n0.747662 0.426106 0.548711 O\n0.548018 0.937061 0.754005 O\n0.566221 0.250999 0.934566 O\n0.931020 0.743792 0.563484 O\n0.938859 0.051038 0.743715 O\n0.746953 0.565073 0.934688 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Nb-O-Te",
"density": 5.447376139058824,
"density_atomic": 0.08266372752776778,
"volume": 411.30494615765997,
"volume_molar": 7.285106708957792,
"formula_full": "Li2 Nb2 Te6 O24",
"formula_reduced": "LiNb(TeO4)3",
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"updated_at": "2021-11-28T01:34:29.875000Z",
"spacegroup": 1
}
]
}