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{
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{
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{
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{
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{
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"structure_string": "Lu8 Au4\n1.0\n4.846757 0.000000 0.000000\n0.000000 7.025083 0.000000\n0.000000 0.000000 8.790398\nLu Au\n8 4\ndirect\n0.250000 0.850150 0.925621 Lu\n0.250000 0.350150 0.574379 Lu\n0.750000 0.149850 0.074379 Lu\n0.750000 0.649850 0.425621 Lu\n0.250000 0.481345 0.178702 Lu\n0.250000 0.981345 0.321298 Lu\n0.750000 0.518655 0.821298 Lu\n0.750000 0.018655 0.678702 Lu\n0.250000 0.254912 0.895514 Au\n0.250000 0.754912 0.604486 Au\n0.750000 0.745088 0.104486 Au\n0.750000 0.245088 0.395514 Au\n",
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},
{
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"created_at": "2022-09-04T14:43:44.748090Z",
"structure_string": "Zr2 Nb1 Mo1 C4\n1.0\n10.548797 -1.621570 0.000000\n10.548797 1.621570 0.000000\n10.299528 0.000000 2.797558\nZr Nb Mo C\n2 1 1 4\ndirect\n0.873581 0.873581 0.873581 Zr\n0.627933 0.627933 0.627933 Zr\n0.121276 0.121276 0.121276 Nb\n0.377123 0.377123 0.377123 Mo\n0.250707 0.250707 0.250707 C\n0.495687 0.495687 0.495687 C\n0.005410 0.005410 0.005410 C\n0.748283 0.748283 0.748283 C\n",
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{
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{
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{
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{
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"structure_string": "Na16 Xe4 O48\n1.0\n7.152824 0.000000 0.000000\n0.000000 11.614817 0.000000\n0.000000 0.000000 14.479310\nNa Xe O\n16 4 48\ndirect\n0.878400 0.815145 0.470656 Na\n0.121600 0.684855 0.970656 Na\n0.621600 0.315145 0.529344 Na\n0.378400 0.184855 0.029344 Na\n0.121600 0.184855 0.529344 Na\n0.878400 0.315145 0.029344 Na\n0.378400 0.684855 0.470656 Na\n0.621600 0.815145 0.970656 Na\n0.944623 0.893235 0.787040 Na\n0.055377 0.606765 0.287040 Na\n0.555377 0.393235 0.212960 Na\n0.444623 0.106765 0.712960 Na\n0.055377 0.106765 0.212960 Na\n0.944623 0.393235 0.712960 Na\n0.444623 0.606765 0.787040 Na\n0.555377 0.893235 0.287040 Na\n0.500000 0.000000 0.500000 Xe\n0.500000 0.500000 0.000000 Xe\n0.000000 0.500000 0.500000 Xe\n0.000000 0.000000 0.000000 Xe\n0.777651 0.018044 0.681052 O\n0.222349 0.481956 0.181052 O\n0.722349 0.518044 0.318948 O\n0.277651 0.981956 0.818948 O\n0.222349 0.981956 0.318948 O\n0.777651 0.518044 0.818948 O\n0.277651 0.481956 0.681052 O\n0.722349 0.018044 0.181052 O\n0.251266 0.790400 0.618701 O\n0.748734 0.709600 0.118701 O\n0.248734 0.290400 0.381299 O\n0.751266 0.209600 0.881299 O\n0.748734 0.209600 0.381299 O\n0.251266 0.290400 0.881299 O\n0.751266 0.709600 0.618701 O\n0.248734 0.790400 0.118701 O\n0.568557 0.833903 0.440554 O\n0.431443 0.666097 0.940554 O\n0.931443 0.333903 0.559446 O\n0.068557 0.166097 0.059446 O\n0.431443 0.166097 0.559446 O\n0.568557 0.333903 0.059446 O\n0.068557 0.666097 0.440554 O\n0.931443 0.833903 0.940554 O\n0.663082 0.747958 0.687141 O\n0.336918 0.752042 0.187141 O\n0.836918 0.247958 0.312859 O\n0.163082 0.252042 0.812859 O\n0.336918 0.252042 0.312859 O\n0.663082 0.247958 0.812859 O\n0.163082 0.752042 0.687141 O\n0.836918 0.747958 0.187141 O\n0.422659 0.909655 0.837057 O\n0.577341 0.590345 0.337057 O\n0.077341 0.409655 0.162943 O\n0.922659 0.090345 0.662943 O\n0.577341 0.090345 0.162943 O\n0.422659 0.409655 0.662943 O\n0.922659 0.590345 0.837057 O\n0.077341 0.909655 0.337057 O\n0.588842 0.465671 0.650152 O\n0.411158 0.034329 0.150152 O\n0.911158 0.965671 0.349848 O\n0.088842 0.534329 0.849848 O\n0.411158 0.534329 0.349848 O\n0.588842 0.965671 0.849848 O\n0.088842 0.034329 0.650152 O\n0.911158 0.465671 0.150152 O\n",
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.4614173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.439000Z",
"spacegroup": 61
},
{
"id": "mp-1100988",
"created_at": "2022-09-04T14:43:53.213310Z",
"structure_string": "Tl1 Sb1 Se2\n1.0\n6.004794 0.000000 0.000000\n0.000000 4.353514 0.000000\n0.000000 0.147799 4.358233\nTl Sb Se\n1 1 2\ndirect\n0.000000 0.010220 0.022735 Tl\n0.500000 0.980157 0.951136 Sb\n0.000000 0.488586 0.485514 Se\n0.500000 0.521036 0.540614 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"Se"
],
"chemical_system": "Sb-Se-Tl",
"density": 7.055093135676435,
"density_atomic": 0.03510843639882287,
"volume": 113.93272985902938,
"volume_molar": 17.152973409553248,
"formula_full": "Tl1 Sb1 Se2",
"formula_reduced": "TlSbSe2",
"formula_anonymous": "ABC2",
"energy": -14.75010482,
"energy_per_atom": -3.687526205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.61410482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0094862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.720000Z",
"spacegroup": 6
},
{
"id": "mp-2769",
"created_at": "2022-09-04T14:43:53.221466Z",
"structure_string": "Ho2 Mn4\n1.0\n0.000000 3.600221 3.600221\n3.600221 0.000000 3.600221\n3.600221 3.600221 0.000000\nHo Mn\n2 4\ndirect\n0.250000 0.250000 0.250000 Ho\n0.000000 0.000000 0.000000 Ho\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ho",
"Mn"
],
"chemical_system": "Ho-Mn",
"density": 9.778865519813236,
"density_atomic": 0.0642885709839631,
"volume": 93.32918601498719,
"volume_molar": 9.367358253307938,
"formula_full": "Ho2 Mn4",
"formula_reduced": "HoMn2",
"formula_anonymous": "AB2",
"energy": -45.11343744,
"energy_per_atom": -7.51890624,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.11343744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5638853,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.903000Z",
"spacegroup": 227
}
]
}