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{
"id": "mp-557488",
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{
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{
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"structure_string": "Ce2 Ga10 Ni1\n1.0\n-2.170166 2.170166 13.108303\n2.170166 -2.170166 13.108303\n2.170166 2.170166 -13.108303\nCe Ga Ni\n2 10 1\ndirect\n0.642198 0.642198 0.000000 Ce\n0.357802 0.357802 0.000000 Ce\n0.803885 0.803885 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.450819 0.950819 0.500000 Ga\n0.950819 0.450819 0.500000 Ga\n0.549181 0.049181 0.500000 Ga\n0.049181 0.549181 0.500000 Ga\n0.104236 0.104236 0.000000 Ga\n0.895764 0.895764 0.000000 Ga\n0.196115 0.196115 0.000000 Ga\n0.500000 0.500000 0.000000 Ni\n",
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{
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{
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{
"id": "mp-1190563",
"created_at": "2022-09-04T14:44:21.018208Z",
"structure_string": "Cu6 Hg3 Sb4 S12\n1.0\n7.085244 4.090668 3.201406\n-7.085244 4.090668 3.201406\n0.000000 -8.181336 3.201406\nCu Hg Sb S\n6 3 4 12\ndirect\n0.229724 0.704913 0.082462 Cu\n0.704913 0.082462 0.229724 Cu\n0.082462 0.229724 0.704913 Cu\n0.187700 0.456065 0.400473 Cu\n0.456065 0.400473 0.187700 Cu\n0.400473 0.187700 0.456065 Cu\n0.927620 0.787028 0.317140 Hg\n0.787028 0.317140 0.927620 Hg\n0.317140 0.927620 0.787028 Hg\n0.618727 0.830941 0.548538 Sb\n0.830941 0.548538 0.618727 Sb\n0.548538 0.618727 0.830941 Sb\n0.982514 0.982514 0.982514 Sb\n0.826553 0.012931 0.459004 S\n0.012931 0.459004 0.826553 S\n0.459004 0.826553 0.012931 S\n0.059409 0.641141 0.507780 S\n0.641141 0.507780 0.059409 S\n0.507780 0.059409 0.641141 S\n0.165508 0.929938 0.221773 S\n0.929938 0.221773 0.165508 S\n0.221773 0.165508 0.929938 S\n0.348703 0.600406 0.282008 S\n0.600406 0.282008 0.348703 S\n0.282008 0.348703 0.600406 S\n",
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{
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{
"id": "mp-1203792",
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"structure_string": "Yb4 Ga21 Ni10\n1.0\n2.036731 10.395720 0.000000\n-2.036731 10.395720 0.000000\n0.000000 8.653324 12.812504\nYb Ga Ni\n4 21 10\ndirect\n0.879562 0.879562 0.332882 Yb\n0.120438 0.120438 0.667118 Yb\n0.230133 0.230133 0.174886 Yb\n0.769867 0.769867 0.825114 Yb\n0.459391 0.459391 0.368309 Ga\n0.540609 0.540609 0.631691 Ga\n0.798555 0.798555 0.002476 Ga\n0.201445 0.201445 0.997524 Ga\n0.702994 0.702994 0.496472 Ga\n0.297006 0.297006 0.503528 Ga\n0.883134 0.883134 0.551597 Ga\n0.116866 0.116866 0.448403 Ga\n0.616568 0.616568 0.296223 Ga\n0.383432 0.383432 0.703777 Ga\n0.752537 0.752537 0.293440 Ga\n0.247463 0.247463 0.706560 Ga\n0.603150 0.603150 0.001421 Ga\n0.396850 0.396850 0.998579 Ga\n0.992553 0.992553 0.092777 Ga\n0.007447 0.007447 0.907223 Ga\n0.934864 0.934864 0.793757 Ga\n0.065136 0.065136 0.206243 Ga\n0.500000 0.500000 0.500000 Ga\n0.371791 0.371791 0.197192 Ga\n0.628209 0.628209 0.802808 Ga\n0.498384 0.498384 0.185204 Ni\n0.501616 0.501616 0.814796 Ni\n0.867190 0.867190 0.103267 Ni\n0.132810 0.132810 0.896733 Ni\n0.749336 0.749336 0.614977 Ni\n0.250664 0.250664 0.385023 Ni\n0.652121 0.652121 0.113849 Ni\n0.347879 0.347879 0.886151 Ni\n0.975974 0.975974 0.605892 Ni\n0.024026 0.024026 0.394108 Ni\n",
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{
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"created_at": "2022-09-04T14:45:18.342975Z",
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{
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{
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"structure_string": "Ba2 Ce2 I8\n1.0\n7.633861 5.243426 0.000000\n-7.633861 5.243426 0.000000\n0.000000 4.049612 6.331032\nBa Ce I\n2 2 8\ndirect\n0.634792 0.365208 0.750000 Ba\n0.365208 0.634792 0.250000 Ba\n0.999996 0.000004 0.750000 Ce\n0.000004 0.999996 0.250000 Ce\n0.231074 0.356828 0.782214 I\n0.768926 0.643172 0.217786 I\n0.356828 0.231074 0.282214 I\n0.288249 0.942398 0.915639 I\n0.942398 0.288249 0.415639 I\n0.057602 0.711751 0.584361 I\n0.711751 0.057602 0.084361 I\n0.643172 0.768926 0.717786 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Ce-I",
"density": 5.1442081658562575,
"density_atomic": 0.023676491701560932,
"volume": 506.8318461729222,
"volume_molar": 25.43510599420004,
"formula_full": "Ba2 Ce2 I8",
"formula_reduced": "BaCeI4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:59.614000Z",
"spacegroup": 15
},
{
"id": "mp-684606",
"created_at": "2022-09-04T14:46:39.920501Z",
"structure_string": "Cu27 Se20\n1.0\n3.483285 0.000000 2.011076\n1.161095 3.284073 2.011076\n0.349469 0.247112 79.837720\nCu Se\n27 20\ndirect\n0.246033 0.246033 0.063095 Cu\n0.754599 0.754599 0.036810 Cu\n0.244569 0.244569 0.163315 Cu\n0.744557 0.744557 0.088316 Cu\n0.755151 0.755151 0.136727 Cu\n0.744246 0.744246 0.188363 Cu\n0.741866 0.741866 0.238720 Cu\n0.749880 0.749880 0.287518 Cu\n0.749572 0.749572 0.337564 Cu\n0.749430 0.749430 0.387585 Cu\n0.749533 0.749533 0.437570 Cu\n0.749589 0.749589 0.487562 Cu\n0.749316 0.749316 0.537603 Cu\n0.246036 0.246036 0.663095 Cu\n0.749777 0.749777 0.587533 Cu\n0.763088 0.763088 0.635537 Cu\n0.744134 0.744134 0.688380 Cu\n0.245535 0.245535 0.763170 Cu\n0.754652 0.754652 0.736802 Cu\n0.743814 0.743814 0.788428 Cu\n0.253941 0.253941 0.861909 Cu\n0.754320 0.754320 0.836852 Cu\n0.249985 0.249985 0.912502 Cu\n0.243685 0.243685 0.963447 Cu\n0.758113 0.758113 0.886283 Cu\n0.749357 0.749357 0.937597 Cu\n0.735213 0.735213 0.989718 Cu\n0.997674 0.997674 0.000349 Se\n0.007979 0.007979 0.048803 Se\n0.997426 0.997426 0.100386 Se\n0.007410 0.007410 0.148888 Se\n0.994297 0.994297 0.200855 Se\n0.000830 0.000830 0.249875 Se\n0.999901 0.999901 0.300015 Se\n0.000316 0.000316 0.349953 Se\n0.000506 0.000506 0.399924 Se\n0.000176 0.000176 0.449974 Se\n0.000450 0.000450 0.499932 Se\n0.000903 0.000903 0.549865 Se\n0.005147 0.005147 0.599228 Se\n0.006587 0.006587 0.649012 Se\n0.997410 0.997410 0.700388 Se\n0.007775 0.007775 0.748834 Se\n0.997027 0.997027 0.800446 Se\n0.009068 0.009068 0.848640 Se\n0.000200 0.000200 0.899970 Se\n0.998925 0.998925 0.950161 Se\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Cu-Se",
"density": 6.013625619575909,
"density_atomic": 0.05165797451556177,
"volume": 909.8304848526616,
"volume_molar": 11.657717547918674,
"formula_full": "Cu27 Se20",
"formula_reduced": "Cu27Se20",
"formula_anonymous": "A20B27",
"energy": -193.5981117,
"energy_per_atom": -4.119108759574468,
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"formation_energy": null,
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"energy_uncorrected": -184.1581117,
"band_gap": 0.0,
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"total_magnetization": 0.0009262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.251000Z",
"spacegroup": 160
}
]
}