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{
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{
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{
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{
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"structure_string": "Li2 In1 Pt1\n1.0\n0.000000 3.191630 3.191630\n3.191630 0.000000 3.191630\n3.191630 3.191630 0.000000\nLi In Pt\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "K4 Tm8 F28\n1.0\n3.970608 7.138718 0.000000\n-3.970608 7.138718 0.000000\n0.000000 6.827246 9.701522\nK Tm F\n4 8 28\ndirect\n0.761586 0.761586 0.480763 K\n0.267878 0.267878 0.154140 K\n0.732122 0.732122 0.845860 K\n0.238414 0.238414 0.519237 K\n0.240776 0.759224 0.500000 Tm\n0.759224 0.240776 0.500000 Tm\n0.741743 0.741743 0.179381 Tm\n0.258257 0.258257 0.820619 Tm\n0.264331 0.739447 0.819765 Tm\n0.739447 0.264331 0.819765 Tm\n0.260553 0.735669 0.180235 Tm\n0.735669 0.260553 0.180235 Tm\n0.378998 0.856876 0.263147 F\n0.856876 0.378998 0.263147 F\n0.366409 0.831402 0.586205 F\n0.831402 0.366409 0.586205 F\n0.994830 0.994830 0.229774 F\n0.603444 0.603444 0.753014 F\n0.894801 0.894801 0.575891 F\n0.004235 0.672975 0.000951 F\n0.672975 0.004235 0.000951 F\n0.396556 0.396556 0.246986 F\n0.995765 0.327025 0.999049 F\n0.327025 0.995765 0.999049 F\n0.143124 0.621002 0.736853 F\n0.621002 0.143124 0.736853 F\n0.319996 0.680004 0.000000 F\n0.680004 0.319996 0.000000 F\n0.005170 0.005170 0.770226 F\n0.603786 0.603786 0.412486 F\n0.999805 0.655218 0.238707 F\n0.655218 0.999805 0.238707 F\n0.000195 0.344782 0.761293 F\n0.344782 0.000195 0.761293 F\n0.387374 0.387374 0.882809 F\n0.105199 0.105199 0.424109 F\n0.396214 0.396214 0.587514 F\n0.168598 0.633591 0.413795 F\n0.633591 0.168598 0.413795 F\n0.612626 0.612626 0.117191 F\n",
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{
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"band_gap": 0.9802999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9979562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.126000Z",
"spacegroup": 10
},
{
"id": "mp-1073493",
"created_at": "2022-09-04T14:39:06.717315Z",
"structure_string": "Mg8 Si16\n1.0\n6.223385 0.000000 0.000000\n-0.090206 6.861777 0.000000\n-0.271809 -0.050732 10.259640\nMg Si\n8 16\ndirect\n0.681324 0.891020 0.130395 Mg\n0.434025 0.130884 0.625854 Mg\n0.725386 0.453633 0.353299 Mg\n0.112601 0.327484 0.897888 Mg\n0.266542 0.529308 0.406677 Mg\n0.628341 0.444791 0.863494 Mg\n0.184676 0.976449 0.116027 Mg\n0.942573 0.242700 0.608828 Mg\n0.905397 0.273576 0.134911 Si\n0.621341 0.511754 0.604986 Si\n0.944156 0.819446 0.357345 Si\n0.299645 0.731162 0.883567 Si\n0.038746 0.161485 0.347556 Si\n0.439334 0.071519 0.904950 Si\n0.018699 0.609823 0.166962 Si\n0.761820 0.838695 0.637141 Si\n0.560590 0.841066 0.416319 Si\n0.927908 0.723465 0.935048 Si\n0.520425 0.271362 0.111245 Si\n0.256901 0.533404 0.677661 Si\n0.390784 0.600259 0.109169 Si\n0.132873 0.837826 0.575817 Si\n0.425702 0.153441 0.328019 Si\n0.799842 0.025288 0.837592 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.440113769671888,
"density_atomic": 0.0547792208725204,
"volume": 438.1223321129678,
"volume_molar": 10.993476475349002,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -95.6770643,
"energy_per_atom": -3.9865443458333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.8130643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.136000Z",
"spacegroup": 1
}
]
}