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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": "Tl8 Se4 O16\n1.0\n6.438870 0.000000 0.000000\n0.000000 8.098232 0.000000\n0.000000 0.000000 10.924216\nTl Se O\n8 4 16\ndirect\n0.475469 0.744454 0.288784 Tl\n0.975469 0.755546 0.711216 Tl\n0.971649 0.926444 0.081495 Tl\n0.024531 0.255546 0.788784 Tl\n0.528351 0.073556 0.581495 Tl\n0.524531 0.244454 0.211216 Tl\n0.028351 0.426444 0.418505 Tl\n0.471649 0.573556 0.918505 Tl\n0.989861 0.455044 0.083501 Se\n0.489861 0.044956 0.916499 Se\n0.010139 0.955044 0.416499 Se\n0.510139 0.544956 0.583501 Se\n0.427963 0.242687 0.945345 O\n0.302922 0.530186 0.677311 O\n0.452546 0.450710 0.449687 O\n0.697078 0.030186 0.822689 O\n0.214707 0.047941 0.350319 O\n0.047454 0.549290 0.949687 O\n0.072037 0.757313 0.445345 O\n0.547454 0.950710 0.050313 O\n0.197078 0.469814 0.177311 O\n0.802922 0.969814 0.322689 O\n0.285293 0.952059 0.850319 O\n0.927963 0.257313 0.054655 O\n0.714707 0.452059 0.649681 O\n0.572037 0.742687 0.554655 O\n0.952546 0.049290 0.550313 O\n0.785293 0.547941 0.149681 O\n",
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.634000Z",
"spacegroup": 216
},
{
"id": "mp-17862",
"created_at": "2022-09-04T14:40:52.093065Z",
"structure_string": "Ag6 Ge10 P12\n1.0\n-5.221697 5.221697 5.221697\n5.221697 -5.221697 5.221697\n5.221697 5.221697 -5.221697\nAg Ge P\n6 10 12\ndirect\n0.802815 0.000000 0.802815 Ag\n0.197186 0.197186 0.000000 Ag\n0.802815 0.802815 0.000000 Ag\n0.000000 0.197186 0.197185 Ag\n0.000000 0.802815 0.802814 Ag\n0.197186 0.000000 0.197186 Ag\n0.500000 0.250000 0.750000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.750000 0.500000 0.250000 Ge\n0.422124 0.422124 0.422124 Ge\n0.000000 0.577876 0.000000 Ge\n0.577876 0.000000 0.000000 Ge\n0.000000 0.000000 0.577876 Ge\n0.250000 0.500000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.511098 0.511098 0.742706 P\n0.000000 0.231608 0.488902 P\n0.231608 0.000000 0.488902 P\n0.768392 0.257294 0.768392 P\n0.257294 0.768392 0.768392 P\n0.742706 0.511098 0.511098 P\n0.511098 0.742706 0.511098 P\n0.231608 0.488902 0.000000 P\n0.488902 0.231608 0.000000 P\n0.768392 0.768392 0.257294 P\n0.488902 0.000000 0.231608 P\n0.000000 0.488902 0.231608 P\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ag",
"Ge",
"P"
],
"chemical_system": "Ag-Ge-P",
"density": 5.08888674159482,
"density_atomic": 0.049165791821578604,
"volume": 569.5016588283838,
"volume_molar": 12.248639830421517,
"formula_full": "Ag6 Ge10 P12",
"formula_reduced": "Ag3Ge5P6",
"formula_anonymous": "A3B5C6",
"energy": -128.98628326,
"energy_per_atom": -4.606652973571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.98628326,
"band_gap": 0.5388000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.019218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.873000Z",
"spacegroup": 217
}
]
}