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{
"id": "mp-11140",
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{
"id": "mp-989511",
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"structure_string": "Cs2 As1 Br1 Cl6\n1.0\n0.000000 5.515873 5.515873\n5.515873 0.000000 5.515873\n5.515873 5.515873 0.000000\nCs As Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Br\n0.214181 0.785819 0.785819 Cl\n0.214181 0.785819 0.214181 Cl\n0.785819 0.214181 0.785819 Cl\n0.785819 0.785819 0.214181 Cl\n0.214181 0.214181 0.785819 Cl\n0.785819 0.214181 0.214181 Cl\n",
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"volume": 335.63927191872926,
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{
"id": "mp-557488",
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{
"id": "mp-891854",
"created_at": "2022-09-04T14:45:02.700127Z",
"structure_string": "Ag2 Ge2 O6\n1.0\n3.170383 0.000000 0.000000\n0.000000 5.158475 0.000000\n0.000000 0.000000 9.308652\nAg Ge O\n2 2 6\ndirect\n0.500000 0.503362 0.001717 Ag\n0.500000 0.496638 0.501717 Ag\n0.000000 0.909157 0.752175 Ge\n0.000000 0.090843 0.252175 Ge\n0.000000 0.713926 0.594595 O\n0.000000 0.721899 0.911435 O\n0.500000 0.912966 0.247762 O\n0.500000 0.087034 0.747762 O\n0.000000 0.278101 0.411435 O\n0.000000 0.286074 0.094595 O\n",
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{
"id": "mp-1223308",
"created_at": "2022-09-04T14:44:59.219327Z",
"structure_string": "La2 Ni1 Sn4\n1.0\n2.275259 -8.923641 0.000000\n2.275259 8.923641 0.000000\n0.000000 0.000000 4.529079\nLa Ni Sn\n2 1 4\ndirect\n0.109546 0.890454 0.500000 La\n0.897902 0.102098 0.000000 La\n0.314949 0.685051 0.500000 Ni\n0.455206 0.544794 0.500000 Sn\n0.558363 0.441637 0.000000 Sn\n0.744571 0.255429 0.500000 Sn\n0.246741 0.753259 0.000000 Sn\n",
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{
"id": "mp-1035670",
"created_at": "2022-09-04T14:44:59.223533Z",
"structure_string": "K1 Mg14 Bi1 O16\n1.0\n8.775577 0.000000 0.000000\n-0.000000 8.775577 0.000000\n-0.000000 -0.000000 4.487695\nK Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.248571 0.500000 Mg\n0.000000 0.751429 0.500000 Mg\n0.500000 0.233575 0.500000 Mg\n0.500000 0.766425 0.500000 Mg\n0.248571 0.000000 0.500000 Mg\n0.233575 0.500000 0.500000 Mg\n0.751429 0.000000 0.500000 Mg\n0.766425 0.500000 0.500000 Mg\n0.241194 0.241194 -0.000000 Mg\n0.241194 0.758806 -0.000000 Mg\n0.758806 0.241194 0.000000 Mg\n0.758806 0.758806 0.000000 Mg\n0.500000 0.500000 -0.000000 Bi\n0.273882 0.000000 0.000000 O\n0.236677 0.500000 -0.000000 O\n0.726118 0.000000 -0.000000 O\n0.763323 0.500000 -0.000000 O\n0.252203 0.252203 0.500000 O\n0.252203 0.747797 0.500000 O\n0.747797 0.252203 0.500000 O\n0.747797 0.747797 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.273882 -0.000000 O\n0.000000 0.726118 0.000000 O\n0.500000 0.236677 0.000000 O\n0.500000 0.763323 0.000000 O\n",
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{
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{
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{
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{
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{
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"id": "mp-4917",
"created_at": "2022-09-04T14:45:06.167949Z",
"structure_string": "La4 As4 O16\n1.0\n7.302176 0.000000 0.000000\n0.000000 6.852374 0.000000\n0.000000 5.009639 6.875013\nLa As O\n4 4 16\ndirect\n0.652894 0.811954 0.283902 La\n0.152894 0.188046 0.216098 La\n0.347106 0.188046 0.716098 La\n0.847106 0.811954 0.783902 La\n0.662083 0.307868 0.303879 As\n0.162083 0.692132 0.196121 As\n0.337917 0.692132 0.696121 As\n0.837917 0.307868 0.803879 As\n0.605433 0.346662 0.480764 O\n0.105433 0.653338 0.019236 O\n0.394567 0.653338 0.519236 O\n0.894567 0.346662 0.980764 O\n0.841363 0.105080 0.391801 O\n0.341363 0.894920 0.108199 O\n0.158637 0.894920 0.608199 O\n0.658637 0.105080 0.891801 O\n0.787354 0.602114 0.618149 O\n0.287354 0.397886 0.881851 O\n0.212646 0.397886 0.381851 O\n0.712646 0.602114 0.118149 O\n0.003346 0.172810 0.753877 O\n0.503346 0.827190 0.746123 O\n0.996654 0.827190 0.246123 O\n0.496654 0.172810 0.253877 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"As",
"O"
],
"chemical_system": "As-La-O",
"density": 5.364299499667605,
"density_atomic": 0.06976608666961,
"volume": 344.0066821241726,
"volume_molar": 8.631902758884763,
"formula_full": "La4 As4 O16",
"formula_reduced": "LaAsO4",
"formula_anonymous": "ABC4",
"energy": -185.62057233,
"energy_per_atom": -7.73419051375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.62857233,
"band_gap": 4.0025,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.140000Z",
"spacegroup": 14
}
]
}