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{
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{
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"structure_string": "Ag4 Se12 I4\n1.0\n5.101597 0.000000 0.000000\n0.000000 8.251258 0.000000\n0.000000 0.000000 15.050090\nAg Se I\n4 12 4\ndirect\n0.697708 0.250000 0.750000 Ag\n0.302292 0.750000 0.250000 Ag\n0.302292 0.750000 0.750000 Ag\n0.697708 0.250000 0.250000 Ag\n0.385662 0.369795 0.621132 Se\n0.614338 0.869795 0.878868 Se\n0.600801 0.261043 0.000000 Se\n0.614338 0.869795 0.121132 Se\n0.399199 0.738957 0.000000 Se\n0.614338 0.630205 0.621132 Se\n0.385662 0.369795 0.378868 Se\n0.600801 0.238957 0.500000 Se\n0.399199 0.761043 0.500000 Se\n0.614338 0.630205 0.378868 Se\n0.385662 0.130205 0.121132 Se\n0.385662 0.130205 0.878868 Se\n0.000000 0.500000 0.165775 I\n0.000000 0.000000 0.334225 I\n0.000000 0.000000 0.665775 I\n0.000000 0.500000 0.834225 I\n",
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{
"id": "mp-379",
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"structure_string": "Ag1 Se1\n1.0\n0.000000 2.988606 2.988606\n2.988606 0.000000 2.988606\n2.988606 2.988606 0.000000\nAg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 Se\n",
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{
"id": "mp-1229079",
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"structure_string": "Ag2 Sb2 W2 O14\n1.0\n-3.638080 3.710954 5.240639\n3.638080 -3.710954 5.240639\n3.638080 3.710954 -5.240639\nAg Sb W O\n2 2 2 14\ndirect\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.418952 0.668952 0.750000 O\n0.581048 0.331048 0.250000 O\n0.326320 0.076320 0.250000 O\n0.943082 0.693082 0.250000 O\n0.310566 0.680745 0.244825 O\n0.935921 0.065741 0.255175 O\n0.310566 0.065741 0.629821 O\n0.935921 0.680745 0.870179 O\n0.673680 0.923680 0.750000 O\n0.056918 0.306918 0.750000 O\n0.689434 0.319255 0.755175 O\n0.064079 0.934259 0.744825 O\n0.689434 0.934259 0.370179 O\n0.064079 0.319255 0.129821 O\n",
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{
"id": "mp-1229007",
"created_at": "2022-09-04T14:48:27.996355Z",
"structure_string": "Ag1 Sb1 Te1 Se1\n1.0\n4.117145 0.000000 0.000000\n0.000000 4.117145 0.000000\n0.000000 0.000000 6.211630\nAg Sb Te Se\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Se\n",
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{
"id": "mp-1229237",
"created_at": "2022-09-04T14:45:16.768492Z",
"structure_string": "Ag1 Sb1 Te16 Pb14\n1.0\n-4.619703 4.619703 12.899322\n4.619703 -4.619703 12.899322\n4.619703 4.619703 -12.899322\nAg Sb Te Pb\n1 1 16 14\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Sb\n0.125031 0.625031 0.500000 Te\n0.374969 0.874969 0.500000 Te\n0.625031 0.125031 0.500000 Te\n0.874969 0.374969 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.757377 0.757377 0.514754 Te\n0.000000 0.000000 0.500000 Te\n0.242623 0.242623 0.485246 Te\n0.615628 0.615628 0.000000 Te\n0.879529 0.879529 0.000000 Te\n0.120471 0.120471 0.000000 Te\n0.384372 0.384372 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.757377 0.242623 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.242623 0.757377 0.000000 Te\n0.250000 0.750000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.750000 0.250000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.374659 0.374659 0.501412 Pb\n0.625341 0.625341 0.498588 Pb\n0.873247 0.873247 0.498588 Pb\n0.126753 0.126753 0.501412 Pb\n0.374659 0.873247 0.000000 Pb\n0.625341 0.126753 0.000000 Pb\n0.873247 0.374659 0.000000 Pb\n0.126753 0.625341 0.000000 Pb\n0.747579 0.747579 0.000000 Pb\n0.252421 0.252421 0.000000 Pb\n",
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{
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{
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{
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{
"id": "mp-12359",
"created_at": "2022-09-04T14:42:51.722665Z",
"structure_string": "Ag1 Sb1 Te2\n1.0\n4.348972 0.000000 0.000000\n0.000000 4.348972 0.000000\n0.000000 0.000000 6.060793\nAg Sb Te\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ag",
"Sb",
"Te"
],
"chemical_system": "Ag-Sb-Te",
"density": 7.023188025778236,
"density_atomic": 0.03489452708386118,
"volume": 114.63115663917426,
"volume_molar": 17.2581240190679,
"formula_full": "Ag1 Sb1 Te2",
"formula_reduced": "AgSbTe2",
"formula_anonymous": "ABC2",
"energy": -14.26374581,
"energy_per_atom": -3.5659364525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.41974581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.068000Z",
"spacegroup": 123
}
]
}