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{
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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": "Zn2 Si4 Ni2 O12\n1.0\n5.192117 0.150933 1.229805\n1.486108 6.525717 0.519079\n0.213421 -0.129715 6.706872\nZn Si Ni O\n2 4 2 12\ndirect\n0.749901 0.236847 0.763284 Zn\n0.250113 0.763272 0.236889 Zn\n0.233875 0.218393 0.388403 Si\n0.266154 0.611601 0.781600 Si\n0.733793 0.388368 0.218441 Si\n0.766068 0.781627 0.611579 Si\n0.750356 0.901107 0.098453 Ni\n0.249934 0.098702 0.901367 Ni\n0.474704 0.330505 0.384125 O\n0.025086 0.615974 0.669652 O\n0.525161 0.669581 0.615834 O\n0.974771 0.383998 0.330419 O\n0.128824 0.138087 0.622198 O\n0.371014 0.377870 0.861975 O\n0.871052 0.861965 0.377732 O\n0.628881 0.622134 0.137985 O\n0.852092 0.205921 0.040299 O\n0.647848 0.959813 0.794026 O\n0.352289 0.040203 0.205974 O\n0.148081 0.794034 0.959768 O\n",
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{
"id": "mp-765564",
"created_at": "2022-09-04T14:48:30.048823Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n6.451131 3.941688 0.000000\n-6.451131 3.941688 0.000000\n0.000000 0.460134 10.949987\nLi Ni P O\n8 4 8 28\ndirect\n0.718917 0.295105 0.998240 Li\n0.295105 0.718917 0.498240 Li\n0.715737 0.284263 0.750000 Li\n0.293320 0.706680 0.750000 Li\n0.706680 0.293320 0.250000 Li\n0.284263 0.715737 0.250000 Li\n0.704895 0.281083 0.501760 Li\n0.281083 0.704895 0.001760 Li\n0.697027 0.695923 0.887084 Ni\n0.695923 0.697027 0.387084 Ni\n0.304077 0.302973 0.612916 Ni\n0.302973 0.304077 0.112916 Ni\n0.702836 0.914806 0.632299 P\n0.914806 0.702836 0.132299 P\n0.909341 0.681734 0.633952 P\n0.681734 0.909341 0.133952 P\n0.318266 0.090659 0.866048 P\n0.090659 0.318266 0.366048 P\n0.085194 0.297164 0.867701 P\n0.297164 0.085194 0.367701 P\n0.913645 0.901421 0.627441 O\n0.901421 0.913645 0.127441 O\n0.585426 0.803183 0.520501 O\n0.803183 0.585426 0.020501 O\n0.802247 0.579513 0.756543 O\n0.579513 0.802247 0.256543 O\n0.591859 0.802976 0.751858 O\n0.802976 0.591859 0.251858 O\n0.781949 0.568887 0.525426 O\n0.568887 0.781949 0.025426 O\n0.281499 0.878150 0.873601 O\n0.878150 0.281499 0.373601 O\n0.867488 0.242375 0.873637 O\n0.242375 0.867488 0.373637 O\n0.757625 0.132512 0.626363 O\n0.132512 0.757625 0.126363 O\n0.121850 0.718501 0.626399 O\n0.718501 0.121850 0.126399 O\n0.431113 0.218051 0.974574 O\n0.218051 0.431113 0.474574 O\n0.197024 0.408141 0.748142 O\n0.408141 0.197024 0.248142 O\n0.420487 0.197753 0.743457 O\n0.197753 0.420487 0.243457 O\n0.196817 0.414574 0.979499 O\n0.414574 0.196817 0.479499 O\n0.098579 0.086355 0.872559 O\n0.086355 0.098579 0.372559 O\n",
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{
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{
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"id": "mp-1112958",
"created_at": "2022-09-04T14:48:29.787402Z",
"structure_string": "Cs2 Dy1 Cu1 Cl6\n1.0\n0.000000 5.264836 5.264836\n5.264836 0.000000 5.264836\n5.264836 5.264836 0.000000\nCs Dy Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Cu\n0.747994 0.252006 0.252006 Cl\n0.252006 0.252006 0.747994 Cl\n0.252006 0.747994 0.747994 Cl\n0.252006 0.747994 0.252006 Cl\n0.747994 0.252006 0.747994 Cl\n0.747994 0.747994 0.252006 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Dy",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cs-Cu-Dy",
"density": 4.008590838110714,
"density_atomic": 0.03426221705385054,
"volume": 291.8666933982358,
"volume_molar": 17.576623107999385,
"formula_full": "Cs2 Dy1 Cu1 Cl6",
"formula_reduced": "Cs2DyCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.21609566,
"energy_per_atom": -4.321609566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.53209566,
"band_gap": 2.2443,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.888000Z",
"spacegroup": 225
}
]
}