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{
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{
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{
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{
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"structure_string": "Sn4 Cl12 O16\n1.0\n6.653233 0.000000 0.000000\n0.000000 10.084825 0.000000\n0.000000 9.164211 12.830870\nSn Cl O\n4 12 16\ndirect\n0.538355 0.835715 0.495151 Sn\n0.961645 0.835715 0.995151 Sn\n0.461645 0.164285 0.504849 Sn\n0.038355 0.164285 0.004849 Sn\n0.383506 0.941616 0.334367 Cl\n0.116494 0.941616 0.834367 Cl\n0.616494 0.058384 0.665633 Cl\n0.883506 0.058384 0.165633 Cl\n0.858171 0.728691 0.483667 Cl\n0.641829 0.728691 0.983667 Cl\n0.141829 0.271309 0.516333 Cl\n0.358171 0.271309 0.016333 Cl\n0.386295 0.562740 0.606398 Cl\n0.113705 0.562740 0.106398 Cl\n0.613705 0.437260 0.393602 Cl\n0.886295 0.437260 0.893602 Cl\n0.670600 0.055478 0.458641 O\n0.829400 0.055478 0.958641 O\n0.329400 0.944522 0.541359 O\n0.170600 0.944522 0.041359 O\n0.670364 0.685430 0.643561 O\n0.829636 0.685430 0.143561 O\n0.329636 0.314570 0.356439 O\n0.170364 0.314570 0.856439 O\n0.803164 0.170610 0.337028 O\n0.696836 0.170610 0.837028 O\n0.196836 0.829390 0.662972 O\n0.303164 0.829390 0.162972 O\n0.706747 0.276941 0.262123 O\n0.793253 0.276941 0.762123 O\n0.293253 0.723059 0.737877 O\n0.206747 0.723059 0.237877 O\n",
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{
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{
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"structure_string": "Li4 Al4 Si4 O16\n1.0\n5.144892 0.000000 0.000000\n0.000000 8.184868 0.000000\n0.000000 2.306870 7.970046\nLi Al Si O\n4 4 4 16\ndirect\n0.330267 0.502345 0.723312 Li\n0.155916 0.972896 0.418187 Li\n0.844084 0.972896 0.918187 Li\n0.669733 0.502345 0.223312 Li\n0.178904 0.366950 0.126076 Al\n0.669906 0.866949 0.283329 Al\n0.330094 0.866949 0.783329 Al\n0.821096 0.366950 0.626076 Al\n0.827802 0.740633 0.662535 Si\n0.674716 0.246267 0.999592 Si\n0.172198 0.740633 0.162535 Si\n0.325284 0.246267 0.499592 Si\n0.378163 0.322799 0.971044 O\n0.861880 0.715717 0.215551 O\n0.710463 0.054442 0.123602 O\n0.848161 0.380632 0.071347 O\n0.701897 0.558632 0.658101 O\n0.221173 0.217629 0.322196 O\n0.334924 0.816144 0.297505 O\n0.621837 0.322799 0.471044 O\n0.665076 0.816144 0.797505 O\n0.807383 0.876965 0.474624 O\n0.289537 0.054442 0.623602 O\n0.192617 0.876965 0.974624 O\n0.298103 0.558632 0.158101 O\n0.151839 0.380632 0.571347 O\n0.138120 0.715717 0.715551 O\n0.778827 0.217629 0.822196 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.493734984934567,
"density_atomic": 0.08342750601179484,
"volume": 335.62072436926746,
"volume_molar": 7.218411586160324,
"formula_full": "Li4 Al4 Si4 O16",
"formula_reduced": "LiAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -212.75355927,
"energy_per_atom": -7.5983414025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.76155927,
"band_gap": 5.065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.786000Z",
"spacegroup": 7
},
{
"id": "mp-20419",
"created_at": "2022-09-04T14:48:04.391116Z",
"structure_string": "Ca8 In4 N2\n1.0\n-2.467660 2.467660 14.577122\n2.467660 -2.467660 14.577122\n2.467660 2.467660 -14.577122\nCa In N\n8 4 2\ndirect\n0.168832 0.668832 0.500000 Ca\n0.000796 0.500796 0.500000 Ca\n0.331168 0.831168 0.500000 Ca\n0.418832 0.418832 0.000000 Ca\n0.581168 0.581168 0.000000 Ca\n0.499204 0.999204 0.500000 Ca\n0.749204 0.749204 0.000000 Ca\n0.250796 0.250796 0.000000 Ca\n0.909502 0.909502 0.000000 In\n0.659502 0.159502 0.500000 In\n0.090498 0.090498 0.000000 In\n0.840498 0.340498 0.500000 In\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"In",
"N"
],
"chemical_system": "Ca-In-N",
"density": 3.7784122102979083,
"density_atomic": 0.03942989432059101,
"volume": 355.060550915272,
"volume_molar": 15.27303297096368,
"formula_full": "Ca8 In4 N2",
"formula_reduced": "Ca4In2N",
"formula_anonymous": "AB2C4",
"energy": -53.39466512,
"energy_per_atom": -3.8139046514285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.67266512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0594155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.337000Z",
"spacegroup": 141
}
]
}