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{
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{
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{
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"structure_string": "Li1 Zn1 Pd2\n1.0\n0.000000 3.032428 3.032428\n3.032428 0.000000 3.032428\n3.032428 3.032428 0.000000\nLi Zn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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{
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"structure_string": "Na4 Zn4 B12 H48\n1.0\n4.477952 0.000000 0.000000\n0.000000 8.667875 0.000000\n0.000000 2.287060 18.694845\nNa Zn B H\n4 4 12 48\ndirect\n0.654998 0.314515 0.362089 Na\n0.154998 0.685485 0.137911 Na\n0.345002 0.685485 0.637911 Na\n0.845002 0.314515 0.862089 Na\n0.956259 0.774643 0.393585 Zn\n0.456259 0.225357 0.106415 Zn\n0.043741 0.225357 0.606415 Zn\n0.543741 0.774643 0.893585 Zn\n0.465585 0.277847 0.988116 B\n0.965585 0.722153 0.511884 B\n0.534415 0.722153 0.011884 B\n0.034415 0.277847 0.488116 B\n0.384542 0.594657 0.822936 B\n0.884542 0.405343 0.677064 B\n0.615458 0.405343 0.177064 B\n0.115458 0.594657 0.322936 B\n0.757163 0.998148 0.351253 B\n0.257163 0.001852 0.148747 B\n0.242837 0.001852 0.648747 B\n0.742837 0.998148 0.851253 B\n0.632765 0.177934 0.020873 H\n0.132765 0.822066 0.479127 H\n0.367235 0.822066 0.979127 H\n0.867235 0.177934 0.520873 H\n0.278147 0.336601 0.026603 H\n0.778147 0.663399 0.473397 H\n0.721853 0.663399 0.973397 H\n0.221853 0.336601 0.526603 H\n0.322562 0.210730 0.946592 H\n0.822562 0.789270 0.553408 H\n0.677438 0.789270 0.053408 H\n0.177438 0.210730 0.446592 H\n0.621525 0.384885 0.962773 H\n0.121525 0.615115 0.537227 H\n0.378475 0.615115 0.037227 H\n0.878475 0.384885 0.462773 H\n0.313589 0.646130 0.762911 H\n0.813589 0.353870 0.737089 H\n0.686411 0.353870 0.237089 H\n0.186411 0.646130 0.262911 H\n0.225295 0.662425 0.864701 H\n0.725295 0.337575 0.635299 H\n0.774705 0.337575 0.135299 H\n0.274705 0.662425 0.364701 H\n0.657073 0.613874 0.831145 H\n0.157073 0.386126 0.668855 H\n0.342927 0.386126 0.168855 H\n0.842927 0.613874 0.331145 H\n0.331106 0.456838 0.838435 H\n0.831106 0.543162 0.661565 H\n0.668894 0.543162 0.161565 H\n0.168894 0.456838 0.338435 H\n0.672119 0.058032 0.402741 H\n0.172119 0.941968 0.097259 H\n0.327881 0.941968 0.597259 H\n0.827881 0.058032 0.902741 H\n0.717952 0.068884 0.292855 H\n0.217952 0.931116 0.207145 H\n0.282048 0.931116 0.707145 H\n0.782048 0.068884 0.792855 H\n0.613387 0.874595 0.350530 H\n0.113387 0.125405 0.149470 H\n0.386613 0.125405 0.649470 H\n0.886613 0.874595 0.850530 H\n0.035370 0.978408 0.355804 H\n0.535370 0.021592 0.144196 H\n0.964630 0.021592 0.644196 H\n0.464630 0.978408 0.855804 H\n",
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{
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"structure_string": "Ta1 Se2\n1.0\n1.749516 -3.030250 0.000000\n1.749516 3.030250 0.000000\n0.000000 0.000000 6.821600\nTa Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.666667 0.333333 0.756787 Se\n0.333333 0.666667 0.243213 Se\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:44:20.740207Z",
"structure_string": "Tb4 Be4 Ge2 O14\n1.0\n7.466474 0.000000 0.000000\n0.000000 7.466474 0.000000\n0.000000 0.000000 4.832842\nTb Be Ge O\n4 4 2 14\ndirect\n0.159028 0.340972 0.505384 Tb\n0.840972 0.659028 0.505384 Tb\n0.659028 0.159028 0.494616 Tb\n0.340972 0.840972 0.494616 Tb\n0.634254 0.865746 0.951179 Be\n0.365746 0.134254 0.951179 Be\n0.134254 0.634254 0.048821 Be\n0.865746 0.365746 0.048821 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.188304 O\n0.500000 0.000000 0.811696 O\n0.642032 0.857968 0.279242 O\n0.357968 0.142032 0.279242 O\n0.142032 0.642032 0.720758 O\n0.857968 0.357968 0.720758 O\n0.079390 0.827932 0.216541 O\n0.920610 0.172068 0.216541 O\n0.172068 0.079390 0.783459 O\n0.420610 0.327932 0.783459 O\n0.827932 0.920610 0.783459 O\n0.579390 0.672068 0.783459 O\n0.327932 0.579390 0.216541 O\n0.672068 0.420610 0.216541 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tb",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-O-Tb",
"density": 6.416159924919667,
"density_atomic": 0.0890794507295204,
"volume": 269.42240666563225,
"volume_molar": 6.760415236826665,
"formula_full": "Tb4 Be4 Ge2 O14",
"formula_reduced": "Tb2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.86421698,
"energy_per_atom": -7.9526757075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.24621698,
"band_gap": 4.4749,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.121000Z",
"spacegroup": 113
},
{
"id": "mp-1197432",
"created_at": "2022-09-04T14:44:21.823295Z",
"structure_string": "Cs8 Hg8 Cl24\n1.0\n15.707882 0.000000 0.000000\n0.000000 9.552009 0.000000\n0.000000 6.278919 8.993946\nCs Hg Cl\n8 8 24\ndirect\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.752246 0.004326 0.252645 Cs\n0.747754 0.004326 0.752645 Cs\n0.247754 0.995674 0.747355 Cs\n0.252246 0.995674 0.247355 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.743415 0.492921 0.256982 Hg\n0.756585 0.492921 0.756982 Hg\n0.256585 0.507079 0.743018 Hg\n0.243415 0.507079 0.243018 Hg\n0.001534 0.991107 0.287137 Cl\n0.498466 0.991107 0.787137 Cl\n0.998466 0.008893 0.712863 Cl\n0.501534 0.008893 0.212863 Cl\n0.110283 0.225061 0.885257 Cl\n0.389717 0.225061 0.385257 Cl\n0.889717 0.774939 0.114743 Cl\n0.610283 0.774939 0.614743 Cl\n0.866769 0.732188 0.637221 Cl\n0.633231 0.732188 0.137221 Cl\n0.133231 0.267812 0.362779 Cl\n0.366769 0.267812 0.862779 Cl\n0.865454 0.278647 0.361314 Cl\n0.634546 0.278647 0.861314 Cl\n0.134546 0.721353 0.638686 Cl\n0.365454 0.721353 0.138686 Cl\n0.124580 0.760121 0.112650 Cl\n0.375420 0.760121 0.612650 Cl\n0.875420 0.239879 0.887350 Cl\n0.624580 0.239879 0.387350 Cl\n0.250583 0.479352 0.506827 Cl\n0.249417 0.479352 0.006827 Cl\n0.749417 0.520648 0.493173 Cl\n0.750583 0.520648 0.993173 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Hg",
"Cl"
],
"chemical_system": "Cl-Cs-Hg",
"density": 4.329975585386732,
"density_atomic": 0.029641307890526672,
"volume": 1349.4681188741997,
"volume_molar": 20.31671740748211,
"formula_full": "Cs8 Hg8 Cl24",
"formula_reduced": "CsHgCl3",
"formula_anonymous": "ABC3",
"energy": -115.50555936,
"energy_per_atom": -2.887638984,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.76955936000002,
"band_gap": 0.9505,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.509000Z",
"spacegroup": 14
}
]
}