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{
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{
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"structure_string": "Si6 O12\n1.0\n4.605502 -7.976963 0.000000\n4.605502 7.976963 0.000000\n0.000000 0.000000 5.254573\nSi O\n6 12\ndirect\n0.883051 0.441526 0.250000 Si\n0.441526 0.883051 0.750000 Si\n0.441526 0.558474 0.750000 Si\n0.116949 0.558474 0.750000 Si\n0.558474 0.441526 0.250000 Si\n0.558474 0.116949 0.250000 Si\n0.762629 0.237371 0.250000 O\n0.237371 0.762629 0.750000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.525258 0.762629 0.750000 O\n0.474742 0.237371 0.250000 O\n0.762629 0.525258 0.250000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.237371 0.474742 0.750000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-975198",
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"structure_string": "Rb1 Tl3\n1.0\n0.000000 4.117997 4.117997\n4.117997 0.000000 4.117997\n4.117997 4.117997 0.000000\nRb Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.500000 Tl\n",
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{
"id": "mp-1187882",
"created_at": "2022-09-04T14:46:18.043861Z",
"structure_string": "Y1 U3\n1.0\n-2.202015 2.202015 4.768473\n2.202015 -2.202015 4.768473\n2.202015 2.202015 -4.768473\nY U\n1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 U\n0.250000 0.750000 0.500000 U\n0.500000 0.500000 0.000000 U\n",
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{
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"id": "mp-608468",
"created_at": "2022-09-04T14:46:12.494463Z",
"structure_string": "Zn12 S12\n1.0\n3.851860 -0.011967 37.587618\n1.910581 3.344644 37.587618\n-0.020692 -0.011967 37.784460\nZn S\n12 12\ndirect\n0.083354 0.083354 0.083354 Zn\n0.527805 0.527805 0.527805 Zn\n0.166686 0.166686 0.166686 Zn\n0.388898 0.388898 0.388898 Zn\n0.583359 0.583359 0.583359 Zn\n0.777807 0.777807 0.777807 Zn\n0.277813 0.277813 0.277813 Zn\n0.000022 0.000022 0.000022 Zn\n0.888890 0.888890 0.888890 Zn\n0.638913 0.638913 0.638913 Zn\n0.472231 0.472231 0.472231 Zn\n0.694477 0.694477 0.694477 Zn\n0.298606 0.298606 0.298606 S\n0.798590 0.798590 0.798590 S\n0.548576 0.548576 0.548576 S\n0.409699 0.409699 0.409699 S\n0.659689 0.659689 0.659689 S\n0.604134 0.604134 0.604134 S\n0.020825 0.020825 0.020825 S\n0.493018 0.493018 0.493018 S\n0.909711 0.909711 0.909711 S\n0.104148 0.104148 0.104148 S\n0.187492 0.187492 0.187492 S\n0.715259 0.715259 0.715259 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.954793151770918,
"density_atomic": 0.048867023093089275,
"volume": 491.1287506562694,
"volume_molar": 12.323526948895822,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -89.02853934,
"energy_per_atom": -3.7095224725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.99253934,
"band_gap": 1.9701,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.808000Z",
"spacegroup": 160
}
]
}