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{
"id": "jvasp-13799",
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"structure_string": "Ca2 Th2 Br12\n1.0\n4.220677 0.000000 0.000000\n0.000000 9.111813 0.000000\n0.000000 0.000000 12.162426\nCa Th Br\n2 2 12\ndirect\n0.500000 0.750000 0.732994 Ca\n0.500000 0.250000 0.267006 Ca\n0.000000 0.750000 0.256078 Th\n0.000000 0.250000 0.743923 Th\n0.000000 0.750000 0.566780 Br\n0.500000 0.566719 0.363319 Br\n0.500000 0.750000 0.086202 Br\n0.500000 0.250000 0.913798 Br\n0.000000 0.556464 0.848047 Br\n0.000000 0.250000 0.433221 Br\n0.000000 0.443536 0.151953 Br\n0.500000 0.066719 0.636681 Br\n0.000000 0.056464 0.151953 Br\n0.000000 0.943535 0.848047 Br\n0.500000 0.933281 0.363319 Br\n0.500000 0.433281 0.636681 Br\n",
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{
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"structure_string": "Cu10 Se4 Cl4 O16\n1.0\n5.639756 0.016942 0.000000\n-0.594170 6.061659 0.000000\n0.000000 0.000000 13.675551\nCu Se Cl O\n10 4 4 16\ndirect\n0.990204 0.256161 0.502171 Cu\n0.546153 0.431024 0.188343 Cu\n0.953848 0.568975 0.688343 Cu\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.490204 0.256161 0.997829 Cu\n0.009796 0.743839 0.497829 Cu\n0.509797 0.743839 0.002171 Cu\n0.453848 0.568975 0.811657 Cu\n0.046152 0.431025 0.311657 Cu\n0.403495 0.059081 0.362470 Se\n0.903495 0.059081 0.137530 Se\n0.596506 0.940919 0.637530 Se\n0.096505 0.940919 0.862470 Se\n0.236592 0.321642 0.676288 Cl\n0.736592 0.321642 0.823712 Cl\n0.763409 0.678357 0.323712 Cl\n0.263409 0.678358 0.176288 Cl\n0.809112 0.245820 0.225179 O\n0.923582 0.772161 0.941557 O\n0.576419 0.227839 0.441557 O\n0.631922 0.021358 0.072585 O\n0.868079 0.978641 0.572585 O\n0.368079 0.978642 0.927415 O\n0.131921 0.021358 0.427415 O\n0.680109 0.505916 0.059234 O\n0.819892 0.494084 0.559234 O\n0.319892 0.494084 0.940766 O\n0.180108 0.505916 0.440766 O\n0.190889 0.754180 0.774821 O\n0.423582 0.772161 0.558443 O\n0.076418 0.227839 0.058443 O\n0.690889 0.754179 0.725179 O\n0.309112 0.245821 0.274821 O\n",
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{
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"created_at": "2022-09-04T14:38:13.303166Z",
"updated_at": "2022-09-04T14:38:13.303175Z",
"structure_string": "S10 N10 Cl2\n1.0\n7.860958 -0.039068 0.454321\n0.787607 6.968150 3.894197\n-0.000838 -0.114444 8.465992\nS N Cl\n10 10 2\ndirect\n0.780402 0.623492 0.106334 S\n0.219599 0.376508 0.893665 S\n0.280402 0.729827 0.893666 S\n0.250000 0.227676 0.544648 S\n0.750000 0.772324 0.455352 S\n0.207501 0.091107 0.267990 S\n0.292500 0.640903 0.267991 S\n0.792500 0.908894 0.732009 S\n0.707501 0.359097 0.732009 S\n0.719599 0.270173 0.106334 S\n0.750000 0.404631 0.190737 N\n0.795787 0.706047 0.896967 N\n0.704213 0.396986 0.896967 N\n0.227564 0.106205 0.445975 N\n0.272437 0.447820 0.445975 N\n0.772437 0.893795 0.554025 N\n0.727564 0.552180 0.554025 N\n0.204213 0.293953 0.103033 N\n0.295787 0.603014 0.103033 N\n0.250000 0.595369 0.809263 N\n0.500000 -0.000000 0.000000 Cl\n0.000000 -0.000000 0.000000 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:36.367030Z",
"structure_string": "Mg6 Si16 Ir6\n1.0\n7.544074 -0.000000 4.355573\n2.514691 7.112621 4.355573\n-0.000000 -0.000000 8.711147\nMg Si Ir\n6 16 6\ndirect\n0.349994 0.349994 0.349994 Mg\n0.349994 0.950017 0.349994 Mg\n0.950016 0.349994 0.349994 Mg\n0.000000 0.000000 0.000000 Mg\n0.349994 0.349994 0.950017 Mg\n0.750000 0.750000 0.750000 Mg\n0.574207 0.574207 0.574208 Si\n0.667419 0.389140 0.971720 Si\n0.574207 0.277378 0.574208 Si\n0.389140 0.971720 0.971720 Si\n0.389140 0.971720 0.667419 Si\n0.971720 0.667419 0.389140 Si\n0.971720 0.667419 0.971720 Si\n0.277378 0.574207 0.574208 Si\n0.971720 0.389140 0.667419 Si\n0.971720 0.971720 0.667419 Si\n0.667419 0.971720 0.389140 Si\n0.667419 0.971720 0.971720 Si\n0.971720 0.389140 0.971720 Si\n0.389140 0.667419 0.971720 Si\n0.574207 0.574207 0.277378 Si\n0.971720 0.971720 0.389140 Si\n0.254955 0.745045 0.745045 Ir\n0.254955 0.745045 0.254955 Ir\n0.745044 0.745045 0.254955 Ir\n0.254955 0.254955 0.745045 Ir\n0.745044 0.254955 0.745045 Ir\n0.745044 0.254955 0.254955 Ir\n",
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{
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"created_at": "2022-09-04T14:37:38.692810Z",
"updated_at": "2022-09-04T14:37:38.692818Z",
"structure_string": "Li8 B16 O28\n1.0\n7.871089 -0.035592 -3.164377\n-4.266844 7.008598 -2.154575\n-0.021668 0.035592 8.483329\nLi B O\n8 16 28\ndirect\n0.677905 0.676954 0.691709 Li\n0.514755 0.441709 0.263805 Li\n0.485245 0.749050 0.926954 Li\n0.322096 0.013805 -0.000950 Li\n0.014755 0.513805 0.191709 Li\n0.985245 0.176954 0.499050 Li\n0.177905 0.941709 0.426955 Li\n0.822096 0.249050 0.763805 Li\n0.333094 0.778338 0.220263 B\n0.666907 0.887169 0.445244 B\n0.058076 0.195244 0.028338 B\n0.941925 0.970263 0.137169 B\n0.833094 0.470263 0.528338 B\n0.441924 0.387169 0.720263 B\n0.166906 0.695244 0.637169 B\n0.558076 0.278337 0.945244 B\n0.919766 0.789799 0.533835 B\n0.244036 0.283835 0.864068 B\n0.755965 0.620033 0.039799 B\n0.580235 0.120033 0.364068 B\n0.744036 0.114068 0.033835 B\n0.255964 0.289799 0.370033 B\n0.419766 0.783835 0.539799 B\n0.080235 0.614068 0.870034 B\n0.887691 0.477881 0.723056 O\n0.286991 0.774456 0.375773 O\n0.101317 0.125773 0.338782 O\n0.898683 0.237465 0.024456 O\n0.713009 0.088782 0.487465 O\n0.213009 0.737465 0.838782 O\n0.398683 0.274455 0.987465 O\n0.786991 0.625773 0.524456 O\n0.000000 0.501846 0.501847 O\n0.500000 0.251846 0.751846 O\n0.112309 0.835365 0.590191 O\n0.601317 0.588782 0.875773 O\n0.254825 0.340190 0.727881 O\n0.420974 0.406161 0.548414 O\n0.387692 0.973056 0.227882 O\n0.754826 0.977882 0.090191 O\n0.245175 0.335365 0.223056 O\n0.612309 0.840190 0.585365 O\n0.142253 0.627440 0.048414 O\n0.857748 0.906161 0.485188 O\n0.079026 0.235187 0.877440 O\n0.920975 0.798414 0.156162 O\n0.642253 0.298414 0.377440 O\n0.579026 0.127440 0.985187 O\n0.000000 0.001846 0.001846 O\n0.357748 0.735187 0.656162 O\n0.745175 0.473056 0.085365 O\n0.500000 0.751847 0.251847 O\n",
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{
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"created_at": "2022-09-04T14:38:52.162328Z",
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"structure_string": "Nb2 Pb4 Se4 Cl2 O16\n1.0\n5.469685 0.000000 0.000000\n-0.000000 7.900971 3.179141\n0.000000 -0.098577 10.773386\nNb Pb Se Cl O\n2 4 4 2 16\ndirect\n0.479397 0.339934 0.065325 Nb\n0.979397 0.660065 0.934675 Nb\n0.947113 0.185461 0.798965 Pb\n0.447113 0.814538 0.201036 Pb\n0.984293 0.697272 0.520378 Pb\n0.484293 0.302728 0.479622 Pb\n0.494945 0.489206 0.725781 Se\n0.994945 0.510794 0.274220 Se\n0.481854 0.880597 0.798006 Se\n0.981853 0.119402 0.201995 Se\n0.005206 0.133639 0.541206 Cl\n0.505206 0.866361 0.458794 Cl\n0.234303 0.422414 0.668081 O\n0.794390 0.463162 0.045626 O\n0.294390 0.536838 0.954374 O\n0.066067 0.681289 0.128931 O\n0.566067 0.318710 0.871070 O\n0.734303 0.577586 0.331919 O\n0.214202 0.558404 0.374694 O\n0.188711 0.175232 0.063946 O\n0.039214 0.910217 0.269279 O\n0.539213 0.089783 0.730722 O\n0.702794 0.116751 0.119608 O\n0.202795 0.883248 0.880392 O\n0.402884 0.326713 0.233058 O\n0.688711 0.824767 0.936055 O\n0.714202 0.441595 0.625307 O\n0.902884 0.673287 0.766942 O\n",
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"structure_string": "Ca6 Sn3 S12\n1.0\n5.857448 -10.145399 -0.000000\n5.857448 10.145399 0.000000\n0.000000 0.000000 3.930976\nCa Sn S\n6 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500001 Ca\n0.666667 0.333333 0.500001 Ca\n0.709906 0.709906 0.500001 Ca\n0.290094 0.000000 0.500001 Ca\n0.000000 0.290094 0.500001 Ca\n0.341115 0.341115 0.000000 Sn\n0.658885 0.000000 0.000000 Sn\n0.000000 0.658885 0.000000 Sn\n0.198935 0.444811 0.000000 S\n0.754126 0.555190 0.000000 S\n0.801065 0.245875 0.000000 S\n0.444811 0.198935 0.000000 S\n0.000000 0.522598 0.500001 S\n0.827254 0.000000 0.500001 S\n0.477402 0.477402 0.500001 S\n0.000000 0.827254 0.500001 S\n0.245875 0.801065 0.000000 S\n0.172746 0.172746 0.500001 S\n0.522598 0.000000 0.500001 S\n0.555190 0.754126 0.000000 S\n",
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"structure_string": "Sr2 Ga4 Te8\n1.0\n6.763201 0.001376 0.000000\n-3.357263 5.871088 0.000000\n0.000000 0.000000 11.762222\nSr Ga Te\n2 4 8\ndirect\n0.500000 0.500001 0.250000 Sr\n0.500000 0.500001 0.750000 Sr\n0.242273 0.760564 0.500000 Ga\n0.757728 0.239437 0.500000 Ga\n0.239437 0.757728 0.000000 Ga\n0.760564 0.242273 0.000000 Ga\n0.661873 0.810530 0.000000 Te\n0.338127 0.189471 0.000000 Te\n0.810530 0.661874 0.500000 Te\n0.189471 0.338127 0.500000 Te\n0.500000 0.000000 0.676030 Te\n0.000000 0.500000 0.823970 Te\n0.500000 0.000000 0.323970 Te\n0.000000 0.500000 0.176030 Te\n",
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{
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"updated_at": "2022-09-04T14:36:57.276361Z",
"structure_string": "Sm8 Se8 O4\n1.0\n4.003201 0.000000 0.000000\n-0.000000 7.142835 0.000000\n0.000000 0.000000 16.331265\nSm Se O\n8 8 4\ndirect\n0.250000 0.699541 0.038696 Sm\n0.250000 0.259553 0.162498 Sm\n0.750000 0.759553 0.337502 Sm\n0.750000 0.199541 0.461304 Sm\n0.250000 0.800460 0.538696 Sm\n0.250000 0.240447 0.662498 Sm\n0.750000 0.740448 0.837502 Sm\n0.750000 0.300459 0.961304 Sm\n0.250000 0.989823 0.900209 Se\n0.250000 0.447233 0.820683 Se\n0.750000 0.947233 0.679317 Se\n0.750000 0.489823 0.599792 Se\n0.750000 0.552768 0.179317 Se\n0.250000 0.052767 0.320683 Se\n0.750000 0.010178 0.099792 Se\n0.250000 0.510178 0.400208 Se\n0.250000 0.128507 0.530534 O\n0.250000 0.371493 0.030534 O\n0.750000 0.871493 0.469466 O\n0.750000 0.628508 0.969466 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "O-Se-Sm",
"density": 6.7511076741249285,
"density_atomic": 0.04282843008139065,
"volume": 466.97952649658725,
"volume_molar": 14.061082203002991,
"formula_full": "Sm8 Se8 O4",
"formula_reduced": "Sm2Se2O",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.2379395966666664,
"spacegroup": 62
},
{
"id": "jvasp-85238",
"created_at": "2022-09-04T14:37:19.227285Z",
"updated_at": "2022-09-04T14:37:19.227304Z",
"structure_string": "Er10 Ni2 Pb6\n1.0\n9.027811 0.000000 -0.000000\n-4.513906 7.818313 0.000000\n-0.000000 0.000000 6.616022\nEr Ni Pb\n10 2 6\ndirect\n-0.000001 0.761714 0.750000 Er\n0.666667 0.333333 0.000000 Er\n0.238286 0.238286 0.750000 Er\n0.761713 0.761714 0.250000 Er\n0.666667 0.333333 0.500000 Er\n0.333332 0.666667 0.000000 Er\n0.333332 0.666667 0.500000 Er\n0.761714 0.000000 0.750000 Er\n0.238286 0.000000 0.250000 Er\n-0.000000 0.238286 0.250000 Er\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.399418 0.000000 0.750000 Pb\n0.399418 0.399418 0.250000 Pb\n-0.000000 0.399418 0.750000 Pb\n-0.000000 0.600581 0.250000 Pb\n0.600581 0.000000 0.250000 Pb\n0.600581 0.600581 0.750000 Pb\n",
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"elements": [
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],
"chemical_system": "Er-Ni-Pb",
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"density_atomic": 0.03854606531095298,
"volume": 466.97373272195557,
"volume_molar": 15.623230831523525,
"formula_full": "Er10 Ni2 Pb6",
"formula_reduced": "Er5NiPb3",
"formula_anonymous": "AB3C5",
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"spacegroup": 193
}
]
}