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{
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{
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{
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{
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"structure_string": "Sn4 N8 Cl16 O4\n1.0\n7.770366 0.000000 0.000000\n0.000000 10.093573 0.000000\n0.000000 0.000000 11.834187\nSn N Cl O\n4 8 16 4\ndirect\n0.745168 0.502782 0.497521 Sn\n0.245168 0.497218 0.502479 Sn\n0.245168 0.002782 0.002479 Sn\n0.745168 0.997218 0.997521 Sn\n0.591701 0.088453 0.356863 N\n0.091701 0.911547 0.643137 N\n0.091701 0.588453 0.143137 N\n0.591701 0.411547 0.856863 N\n0.008800 0.102000 0.355790 N\n0.508800 0.898000 0.644210 N\n0.508800 0.602000 0.144210 N\n0.008800 0.398000 0.855790 N\n0.746709 0.599445 0.681077 Cl\n0.246709 0.400555 0.318923 Cl\n0.246709 0.099445 0.818923 Cl\n0.746709 0.900555 0.181077 Cl\n0.000511 0.660401 0.441897 Cl\n0.500511 0.339599 0.558103 Cl\n0.500511 0.160401 0.058103 Cl\n0.000511 0.839599 0.941897 Cl\n0.490508 0.660593 0.442880 Cl\n0.990508 0.339407 0.557120 Cl\n0.990508 0.160593 0.057120 Cl\n0.490508 0.839407 0.942880 Cl\n0.746538 0.413971 0.310836 Cl\n0.246538 0.586029 0.689164 Cl\n0.246538 0.913971 0.189164 Cl\n0.746538 0.086029 0.810836 Cl\n0.677765 0.070141 0.434425 O\n0.177765 0.929859 0.565575 O\n0.177765 0.570141 0.065575 O\n0.677765 0.429859 0.934425 O\n",
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"structure_string": "Ag12 As12 S24\n1.0\n3.960885 7.699752 0.000000\n-3.960885 7.699752 0.000000\n0.000000 3.431260 17.245713\nAg As S\n12 12 24\ndirect\n0.121974 0.878026 0.250000 Ag\n0.878026 0.121974 0.750000 Ag\n0.633528 0.366472 0.250000 Ag\n0.366472 0.633528 0.750000 Ag\n0.525869 0.762118 0.087762 Ag\n0.237882 0.474131 0.412238 Ag\n0.474131 0.237882 0.912238 Ag\n0.762118 0.525869 0.587762 Ag\n0.947892 0.186430 0.419197 Ag\n0.813570 0.052108 0.080803 Ag\n0.052108 0.813570 0.580803 Ag\n0.186430 0.947892 0.919197 Ag\n0.377967 0.114366 0.268743 As\n0.885634 0.622033 0.231257 As\n0.622033 0.885634 0.731257 As\n0.114366 0.377967 0.768743 As\n0.707609 0.946937 0.418625 As\n0.053063 0.292391 0.081375 As\n0.292391 0.053063 0.581375 As\n0.946937 0.707609 0.918625 As\n0.471136 0.714311 0.412440 As\n0.285689 0.528864 0.087560 As\n0.528864 0.285689 0.587560 As\n0.714311 0.471136 0.912440 As\n0.592281 0.412229 0.103174 S\n0.587771 0.407719 0.396826 S\n0.407719 0.587771 0.896826 S\n0.412229 0.592281 0.603174 S\n0.157034 0.980417 0.090195 S\n0.019583 0.842966 0.409805 S\n0.842966 0.019583 0.909805 S\n0.980417 0.157034 0.590195 S\n0.197612 0.548839 0.221315 S\n0.451161 0.802388 0.278685 S\n0.802388 0.451161 0.778685 S\n0.548839 0.197612 0.721315 S\n0.691928 0.021143 0.285171 S\n0.978857 0.308072 0.214829 S\n0.308072 0.978857 0.714829 S\n0.021143 0.691928 0.785171 S\n0.248535 0.183564 0.391498 S\n0.816436 0.751465 0.108502 S\n0.751465 0.816436 0.608502 S\n0.183564 0.248535 0.891498 S\n0.354414 0.232071 0.074163 S\n0.767929 0.645586 0.425837 S\n0.645586 0.767929 0.925837 S\n0.232071 0.354414 0.574163 S\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ag-As-S",
"density": 4.6774175346713776,
"density_atomic": 0.045631118762962705,
"volume": 1051.9137225046527,
"volume_molar": 13.197442717288748,
"formula_full": "Ag12 As12 S24",
"formula_reduced": "AgAsS2",
"formula_anonymous": "ABC2",
"energy": -206.10718305,
"energy_per_atom": -4.293899646875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.03518305,
"band_gap": 1.4122,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.176000Z",
"spacegroup": 15
},
{
"id": "mp-1217286",
"created_at": "2022-09-04T14:45:08.954559Z",
"structure_string": "Te1 Pb2 S1\n1.0\n4.474494 0.000000 0.000000\n0.000000 4.474494 0.000000\n0.000000 0.000000 6.350853\nTe Pb S\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Te",
"Pb",
"S"
],
"chemical_system": "Pb-S-Te",
"density": 7.4970472189973645,
"density_atomic": 0.031458649214127984,
"volume": 127.15104112619089,
"volume_molar": 19.143036686061762,
"formula_full": "Te1 Pb2 S1",
"formula_reduced": "TePb2S",
"formula_anonymous": "ABC2",
"energy": -17.17555691,
"energy_per_atom": -4.2938892275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.25055691,
"band_gap": 0.1318999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.519000Z",
"spacegroup": 123
}
]
}