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{
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{
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{
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"updated_at": "2022-09-04T14:36:54.095097Z",
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"structure_string": "Dy8 S12\n1.0\n3.861515 0.000000 0.000000\n-0.000000 10.437796 0.000000\n0.000000 0.000000 10.631410\nDy S\n8 12\ndirect\n0.250000 0.996715 0.807381 Dy\n0.750001 0.003285 0.192619 Dy\n0.750001 0.496715 0.692619 Dy\n0.250000 0.503285 0.307381 Dy\n0.250000 0.186908 0.489267 Dy\n0.750001 0.813092 0.510733 Dy\n0.750001 0.686909 0.010733 Dy\n0.250000 0.313092 0.989267 Dy\n0.750001 0.126353 0.954165 S\n0.250000 0.873647 0.045835 S\n0.250000 0.555726 0.880657 S\n0.750001 0.444275 0.119343 S\n0.750001 0.055725 0.619343 S\n0.750001 0.696973 0.272351 S\n0.250000 0.196973 0.227649 S\n0.750001 0.803028 0.772351 S\n0.750001 0.373647 0.454165 S\n0.250000 0.303028 0.727649 S\n0.250000 0.944275 0.380657 S\n0.250000 0.626353 0.545835 S\n",
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{
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"updated_at": "2022-09-04T14:36:55.330665Z",
"structure_string": "Zn4 Se4 O12\n1.0\n5.111892 -0.000000 0.000000\n-0.000000 5.941747 0.000000\n0.000000 0.000000 7.729847\nZn Se O\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.015694 0.978169 0.750000 Se\n0.515694 0.521832 0.250000 Se\n0.484306 0.478169 0.750000 Se\n0.984306 0.021832 0.250000 Se\n0.820076 0.423754 0.750000 O\n0.320076 0.076246 0.250000 O\n0.864420 0.185904 0.077494 O\n0.364420 0.314097 0.922506 O\n0.635579 0.685904 0.422506 O\n0.364420 0.314097 0.577494 O\n0.135580 0.814097 0.922506 O\n0.635579 0.685904 0.077494 O\n0.179924 0.576247 0.250000 O\n0.864420 0.185904 0.422506 O\n0.135580 0.814097 0.577494 O\n0.679923 0.923754 0.750000 O\n",
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{
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"structure_string": "Ca4 C4 O12\n1.0\n4.995220 -0.000000 0.000000\n0.000000 5.699303 0.000000\n0.000000 0.000000 7.961601\nCa C O\n4 4 12\ndirect\n0.250000 0.760851 0.085218 Ca\n0.750000 0.239149 0.914782 Ca\n0.250000 0.260851 0.414782 Ca\n0.750000 0.739148 0.585218 Ca\n0.250000 0.913374 0.736431 C\n0.750000 0.086625 0.263569 C\n0.250000 0.413375 0.763569 C\n0.750000 0.586625 0.236431 C\n0.025809 0.411711 0.681065 O\n0.525809 0.588289 0.318935 O\n0.250000 0.902028 0.574798 O\n0.750000 0.097971 0.425201 O\n0.250000 0.402029 0.925201 O\n0.974192 0.588289 0.318935 O\n0.525809 0.088289 0.181065 O\n0.025809 0.911710 0.818935 O\n0.974192 0.088289 0.181065 O\n0.474192 0.411711 0.681065 O\n0.750000 0.597971 0.074799 O\n0.474192 0.911710 0.818935 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:36:57.276344Z",
"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",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Se",
"O"
],
"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
}
]
}