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{
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{
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"structure_string": "Ba4 Y2 Cr6 O14\n1.0\n3.934750 4.031783 -0.000005\n-3.934755 4.031788 0.000003\n-0.000012 -0.000002 11.631823\nBa Y Cr O\n4 2 6 14\ndirect\n0.500019 0.999990 0.818682 Ba\n0.000017 0.499986 0.818682 Ba\n0.500020 0.999987 0.181311 Ba\n0.000023 0.499986 0.181311 Ba\n0.499987 0.000004 0.500032 Y\n0.999988 0.500005 0.500032 Y\n0.999961 0.000048 0.999888 Cr\n0.499991 0.500003 0.647093 Cr\n0.499992 0.499996 0.352912 Cr\n0.499960 0.500051 0.999886 Cr\n0.999993 0.000005 0.647092 Cr\n0.999992 0.999997 0.352945 Cr\n0.250037 0.249974 0.999963 O\n0.750038 0.749970 0.999962 O\n0.749995 0.249992 0.622239 O\n0.249984 0.750006 0.622239 O\n0.749984 0.250009 0.377855 O\n0.249997 0.749994 0.377854 O\n0.749990 0.750011 0.623432 O\n0.249986 0.250001 0.623432 O\n0.749985 0.749996 0.376637 O\n0.249993 0.250005 0.376637 O\n0.500016 0.499999 0.823147 O\n0.000015 0.999998 0.823148 O\n0.500021 0.499995 0.176793 O\n0.000015 0.999995 0.176802 O\n",
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{
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{
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"Te",
"O"
],
"chemical_system": "O-Te-Tm",
"density": 8.985364363456233,
"density_atomic": 0.054386627721240484,
"volume": 91.93436345470028,
"volume_molar": 11.0728335481041,
"formula_full": "Tm2 Te1 O2",
"formula_reduced": "Tm2TeO2",
"formula_anonymous": "AB2C2",
"energy": -38.31974049,
"energy_per_atom": -7.6639480980000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.52374049,
"band_gap": 0.4093999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.346000Z",
"spacegroup": 164
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Tl",
"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
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"total_magnetization": 0.0046417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}