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{
"id": "jvasp-121980",
"created_at": "2022-09-04T14:38:54.565424Z",
"updated_at": "2022-09-04T14:38:54.565454Z",
"structure_string": "Nb5 Sn1 Se8\n1.0\n9.295169 0.005395 2.128230\n8.648948 3.405274 2.128230\n-0.014783 -0.002810 9.396114\nNb Sn Se\n5 1 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.359068 0.359067 0.001261 Nb\n0.640934 0.640931 -0.001262 Nb\n0.287456 0.287454 0.370293 Nb\n0.712547 0.712543 0.629706 Nb\n0.500001 0.499999 0.500000 Sn\n0.569134 0.569131 0.798239 Se\n0.430869 0.430866 0.201761 Se\n0.085019 0.085019 0.193061 Se\n0.914984 0.914979 0.806939 Se\n0.150258 0.150257 0.489476 Se\n0.849745 0.849740 0.510524 Se\n0.241683 0.241681 0.840342 Se\n0.758320 0.758316 0.159657 Se\n",
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{
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"structure_string": "Br1 Cl1 F1\n1.0\n4.490691 0.000000 0.000000\n-2.245346 3.889053 -0.000000\n0.000000 0.000000 3.645040\nBr Cl F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Br\n0.333332 0.666666 0.000000 Cl\n0.666665 0.333333 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:38:11.099367Z",
"updated_at": "2022-09-04T14:38:11.099391Z",
"structure_string": "Th2 Cu4 Sn4\n1.0\n4.472121 -0.000000 0.000000\n0.000000 4.472121 -0.000000\n0.000000 -0.000000 10.609808\nTh Cu Sn\n2 4 4\ndirect\n0.500000 0.000000 0.240273 Th\n0.000000 0.500000 0.759727 Th\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.363686 Cu\n0.500000 0.000000 0.636314 Cu\n0.000000 0.500000 0.128187 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.871813 Sn\n",
"nsites": 10,
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"density": 9.336656280880986,
"density_atomic": 0.04712652142775254,
"volume": 212.19474081766316,
"volume_molar": 12.778665977356848,
"formula_full": "Th2 Cu4 Sn4",
"formula_reduced": "Th(CuSn)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 129
},
{
"id": "jvasp-59008",
"created_at": "2022-09-04T14:38:38.621508Z",
"updated_at": "2022-09-04T14:38:38.621543Z",
"structure_string": "Cu12 Sb4 Se12\n1.0\n7.065150 0.000000 0.000000\n0.000000 7.981656 0.000000\n0.000000 0.000000 10.535971\nCu Sb Se\n12 4 12\ndirect\n0.072015 0.667256 0.250000 Cu\n0.572015 0.832745 0.750000 Cu\n0.927985 0.332745 0.750000 Cu\n0.427985 0.167255 0.250000 Cu\n0.227606 0.096361 0.044268 Cu\n0.727606 0.403639 0.955732 Cu\n0.272394 0.596361 0.455732 Cu\n0.772394 0.903639 0.544267 Cu\n0.772394 0.903639 0.955732 Cu\n0.272394 0.596361 0.044268 Cu\n0.727606 0.403639 0.544267 Cu\n0.227606 0.096361 0.455732 Cu\n0.905793 0.242116 0.250000 Sb\n0.405793 0.257884 0.750000 Sb\n0.594207 0.742117 0.250000 Sb\n0.094207 0.757884 0.750000 Sb\n0.341847 0.846597 0.931672 Se\n0.841847 0.653404 0.068328 Se\n0.658153 0.153404 0.431672 Se\n0.158153 0.346596 0.568328 Se\n0.138811 0.984673 0.250000 Se\n0.638811 0.515327 0.750000 Se\n0.361189 0.484673 0.250000 Se\n0.861189 0.015327 0.750000 Se\n0.658153 0.153404 0.068328 Se\n0.158153 0.346596 0.931672 Se\n0.841847 0.653404 0.431672 Se\n0.341847 0.846597 0.568328 Se\n",
"nsites": 28,
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"Sb",
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],
"chemical_system": "Cu-Sb-Se",
"density": 6.140621571800275,
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"volume": 594.1402294598727,
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"formula_full": "Cu12 Sb4 Se12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 62
},
{
"id": "jvasp-17507",
"created_at": "2022-09-04T14:38:32.233990Z",
"updated_at": "2022-09-04T14:38:32.234015Z",
"structure_string": "Tb3 In3 Cu3\n1.0\n3.747763 -6.491316 0.000000\n3.747763 6.491316 0.000000\n0.000000 -0.000000 3.924853\nTb In Cu\n3 3 3\ndirect\n0.409704 -0.000000 0.500000 Tb\n0.590295 0.590295 0.500000 Tb\n-0.000000 0.409704 0.500000 Tb\n0.255655 0.255655 0.000000 In\n0.744345 -0.000000 0.000000 In\n-0.000000 0.744345 0.000000 In\n0.333333 0.666667 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.666667 0.333333 0.000000 Cu\n",
"nsites": 9,
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"formula_full": "Tb3 In3 Cu3",
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"spacegroup": 189
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{
"id": "jvasp-85148",
"created_at": "2022-09-04T14:37:14.804410Z",
"updated_at": "2022-09-04T14:37:14.804435Z",
"structure_string": "Eu1 Zn2 As2\n1.0\n4.316639 0.000004 0.000055\n-2.158316 3.738314 -0.000000\n-0.000066 -0.000038 6.574516\nEu Zn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666669 0.333333 0.345859 Zn\n0.333328 0.666664 0.654142 Zn\n0.666664 0.333331 0.737969 As\n0.333333 0.666666 0.262032 As\n",
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"formula_full": "Eu1 Zn2 As2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
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{
"id": "jvasp-12167",
"created_at": "2022-09-04T14:35:58.300082Z",
"updated_at": "2022-09-04T14:35:58.300105Z",
"structure_string": "Er2 Cl2 O2\n1.0\n4.133802 0.000000 0.000000\n0.000000 8.261371 0.000000\n0.000000 0.000000 3.727895\nEr Cl O\n2 2 2\ndirect\n0.000000 0.126488 0.500001 Er\n0.500000 0.873512 0.000000 Er\n0.000000 0.354084 0.000000 Cl\n0.500000 0.645916 0.500001 Cl\n0.000000 0.967553 0.000000 O\n0.500000 0.032447 0.500001 O\n",
"nsites": 6,
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"O"
],
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"formula_full": "Er2 Cl2 O2",
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"formula_anonymous": "ABC",
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"spacegroup": 59
},
{
"id": "jvasp-92534",
"created_at": "2022-09-04T14:36:04.905569Z",
"updated_at": "2022-09-04T14:36:04.905596Z",
"structure_string": "Sr1 Ge3 Pt1\n1.0\n4.559484 -0.000000 -0.000000\n-0.000000 4.559484 -0.000000\n-2.279742 -2.279742 5.103245\nSr Ge Pt\n1 3 1\ndirect\n0.000991 0.000991 0.001982 Sr\n0.755544 0.255544 0.511088 Ge\n0.255544 0.755544 0.511088 Ge\n0.402078 0.402078 0.804158 Ge\n0.645842 0.645842 0.291685 Pt\n",
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],
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"formula_full": "Sr1 Ge3 Pt1",
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"spacegroup": 107
},
{
"id": "jvasp-98869",
"created_at": "2022-09-04T14:36:16.944531Z",
"updated_at": "2022-09-04T14:36:16.944558Z",
"structure_string": "Ti8 Sn12\n1.0\n5.743740 -0.000027 -1.713446\n0.000060 7.047057 0.000127\n0.000070 0.000169 10.483863\nTi Sn\n8 12\ndirect\n0.081397 0.454264 0.161621 Ti\n0.587235 0.250368 0.673317 Ti\n0.913857 0.750340 0.326431 Ti\n0.413873 0.750386 0.326437 Ti\n0.581394 0.046472 0.161614 Ti\n0.087240 0.250370 0.673324 Ti\n0.919687 0.546473 0.838136 Ti\n0.419684 0.954265 0.838144 Ti\n0.270693 0.750340 0.040127 Sn\n0.776230 0.572931 0.551257 Sn\n0.730366 0.250411 0.959624 Sn\n0.379287 0.574368 0.757421 Sn\n0.121785 0.074359 0.242330 Sn\n0.879299 0.926386 0.757426 Sn\n0.276219 0.927783 0.551247 Sn\n0.724886 0.072922 0.448505 Sn\n0.230381 0.250355 0.959630 Sn\n0.224885 0.427791 0.448507 Sn\n0.770688 0.750391 0.040124 Sn\n0.621790 0.426367 0.242343 Sn\n",
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"elements": [
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],
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{
"id": "jvasp-107884",
"created_at": "2022-09-04T14:35:55.658915Z",
"updated_at": "2022-09-04T14:35:55.658942Z",
"structure_string": "Zn1 Ga1 Cu3 Se4\n1.0\n5.758491 0.000000 0.000000\n0.000000 5.758491 0.000000\n0.000000 0.000000 5.758491\nZn Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.252401 0.252401 0.252401 Se\n0.747599 0.747599 0.252401 Se\n0.252401 0.747599 0.747599 Se\n0.747599 0.252401 0.747599 Se\n",
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"volume": 190.95282034932362,
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{
"id": "jvasp-88682",
"created_at": "2022-09-04T14:36:12.663097Z",
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"structure_string": "Rb12 Na4 Pb4 O16\n1.0\n6.665532 0.000000 0.000000\n0.000000 10.246613 -4.115775\n0.000000 0.026834 11.172194\nRb Na Pb O\n12 4 4 16\ndirect\n0.620561 0.316966 0.892779 Rb\n0.679934 0.970254 0.330194 Rb\n0.179934 0.029745 0.169805 Rb\n0.879439 0.316966 0.392780 Rb\n0.887135 0.540765 0.185585 Rb\n0.112865 0.459234 0.814414 Rb\n0.820066 0.970254 0.830193 Rb\n0.612865 0.540765 0.685585 Rb\n0.120561 0.683033 0.607219 Rb\n0.379439 0.683033 0.107220 Rb\n0.320066 0.029745 0.669805 Rb\n0.387135 0.459234 0.314414 Rb\n0.619816 0.125378 0.109550 Na\n0.880184 0.125378 0.609549 Na\n0.119816 0.874622 0.390450 Na\n0.380184 0.874622 0.890449 Na\n0.853715 0.758947 0.009163 Pb\n0.146285 0.241052 0.990836 Pb\n0.353715 0.241052 0.490837 Pb\n0.646285 0.758947 0.509162 Pb\n0.991823 0.793857 0.188838 O\n0.617670 0.896823 0.049478 O\n0.075206 0.773823 0.880642 O\n0.508177 0.793857 0.688838 O\n0.424793 0.773823 0.380641 O\n0.882330 0.896822 0.549478 O\n0.382330 0.103177 0.950521 O\n0.735810 0.568535 0.942311 O\n0.924793 0.226176 0.119357 O\n0.575206 0.226176 0.619357 O\n0.008177 0.206142 0.811161 O\n0.117670 0.103177 0.450521 O\n0.235810 0.431465 0.557688 O\n0.264189 0.431465 0.057688 O\n0.764189 0.568535 0.442311 O\n0.491823 0.206142 0.311161 O\n",
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"spacegroup": 14
},
{
"id": "jvasp-19968",
"created_at": "2022-09-04T14:38:17.167643Z",
"updated_at": "2022-09-04T14:38:17.167660Z",
"structure_string": "Sb2 Pd2\n1.0\n2.071075 -3.587208 -0.000000\n2.071075 3.587208 -0.000000\n-0.000000 0.000000 5.711446\nSb Pd\n2 2\ndirect\n0.333334 0.666668 0.750001 Sb\n0.666668 0.333334 0.250000 Sb\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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}
]
}