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{
"id": "mp-1018722",
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{
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{
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"structure_string": "K2 Au2 S2\n1.0\n3.199253 -3.906590 0.000000\n3.199253 3.906590 0.000000\n0.000000 0.000000 7.152153\nK Au S\n2 2 2\ndirect\n0.622637 0.377362 0.750000 K\n0.377362 0.622637 0.250000 K\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.192077 0.807923 0.750000 S\n0.807923 0.192077 0.250000 S\n",
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{
"id": "mp-1080041",
"created_at": "2022-09-04T14:44:24.454366Z",
"structure_string": "Cs2 Na1 Bi1 Cl6\n1.0\n0.000000 5.529853 5.529853\n5.529853 0.000000 5.529853\n5.529853 5.529853 0.000000\nCs Na Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.753602 0.246398 0.246398 Cl\n0.246398 0.246398 0.753602 Cl\n0.246398 0.753602 0.753602 Cl\n0.246398 0.753602 0.246398 Cl\n0.753602 0.246398 0.753602 Cl\n0.753602 0.753602 0.246398 Cl\n",
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{
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"structure_string": "Sr4 Yb2 Ru2 O12\n1.0\n5.861988 0.000000 0.000000\n0.000000 5.778997 0.000000\n0.000000 5.722525 8.199313\nSr Yb Ru O\n4 2 2 12\ndirect\n0.542114 0.758859 0.750158 Sr\n0.042114 0.241141 0.749842 Sr\n0.957886 0.758859 0.250158 Sr\n0.457886 0.241141 0.249842 Sr\n0.000000 0.500000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.730416 0.853236 0.457278 O\n0.020437 0.306285 0.269993 O\n0.520437 0.693715 0.230007 O\n0.979563 0.693715 0.730007 O\n0.269584 0.146764 0.542722 O\n0.193704 0.771316 0.460210 O\n0.693704 0.228684 0.039790 O\n0.769584 0.853236 0.957278 O\n0.479563 0.306285 0.769993 O\n0.230416 0.146764 0.042722 O\n0.306296 0.771316 0.960210 O\n0.806296 0.228684 0.539790 O\n",
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"formula_full": "Sr4 Yb2 Ru2 O12",
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{
"id": "mp-30592",
"created_at": "2022-09-04T14:44:10.287962Z",
"structure_string": "Cu1 Ni2 Sn1\n1.0\n0.000000 2.987562 2.987562\n2.987562 0.000000 2.987562\n2.987562 2.987562 0.000000\nCu Ni Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n0.500000 0.500000 0.500000 Sn\n",
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{
"id": "mp-4876",
"created_at": "2022-09-04T14:44:20.557436Z",
"structure_string": "Tl12 Sb4 Se12\n1.0\n9.706684 0.000000 0.000000\n0.000000 9.706684 0.000000\n0.000000 0.000000 9.706684\nTl Sb Se\n12 4 12\ndirect\n0.687415 0.812585 0.187415 Tl\n0.812585 0.187415 0.687415 Tl\n0.187415 0.687415 0.812585 Tl\n0.312585 0.312585 0.312585 Tl\n0.450167 0.049833 0.950167 Tl\n0.049833 0.950167 0.450167 Tl\n0.950167 0.450167 0.049833 Tl\n0.549833 0.549833 0.549833 Tl\n0.913928 0.586072 0.413928 Tl\n0.586072 0.413928 0.913928 Tl\n0.413928 0.913928 0.586072 Tl\n0.086072 0.086072 0.086072 Tl\n0.799068 0.799068 0.799068 Sb\n0.700932 0.200932 0.299068 Sb\n0.299068 0.700932 0.200932 Sb\n0.200932 0.299068 0.700932 Sb\n0.890929 0.551859 0.741065 Se\n0.390929 0.948141 0.258935 Se\n0.109071 0.051859 0.758935 Se\n0.948141 0.258935 0.390929 Se\n0.758935 0.109071 0.051859 Se\n0.258935 0.390929 0.948141 Se\n0.551859 0.741065 0.890929 Se\n0.741065 0.890929 0.551859 Se\n0.051859 0.758935 0.109071 Se\n0.448141 0.241065 0.609071 Se\n0.241065 0.609071 0.448141 Se\n0.609071 0.448141 0.241065 Se\n",
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{
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"structure_string": "Cr12 Si4 Ni8\n1.0\n0.000000 5.188652 5.188652\n5.188652 0.000000 5.188652\n5.188652 5.188652 0.000000\nCr Si Ni\n12 4 8\ndirect\n0.922274 0.922274 0.577726 Cr\n0.672274 0.327726 0.327726 Cr\n0.327726 0.672274 0.672274 Cr\n0.672274 0.672274 0.327726 Cr\n0.672274 0.327726 0.672274 Cr\n0.327726 0.672274 0.327726 Cr\n0.577726 0.922274 0.577726 Cr\n0.577726 0.922274 0.922274 Cr\n0.922274 0.577726 0.577726 Cr\n0.922274 0.577726 0.922274 Cr\n0.327726 0.327726 0.672274 Cr\n0.577726 0.577726 0.922274 Cr\n0.125000 0.625000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.125000 0.125000 Si\n0.914912 0.255265 0.914912 Ni\n0.335088 0.335088 0.994735 Ni\n0.994735 0.335088 0.335088 Ni\n0.335088 0.335088 0.335088 Ni\n0.255265 0.914912 0.914912 Ni\n0.914912 0.914912 0.914912 Ni\n0.914912 0.914912 0.255265 Ni\n0.335088 0.994735 0.335088 Ni\n",
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{
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{
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{
"id": "mp-504827",
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"structure_string": "Ga10 Ge1 Pb3 O20\n1.0\n5.931682 7.918443 0.000000\n-5.931682 7.918443 0.000000\n0.000000 1.679170 4.900469\nGa Ge Pb O\n10 1 3 20\ndirect\n0.633979 0.366021 0.500000 Ga\n0.366021 0.633979 0.500000 Ga\n0.279842 0.007403 0.371967 Ga\n0.992597 0.720158 0.628033 Ga\n0.720158 0.992597 0.628033 Ga\n0.007403 0.279842 0.371967 Ga\n0.578037 0.150510 0.107580 Ga\n0.849490 0.421963 0.892420 Ga\n0.421963 0.849490 0.892420 Ga\n0.150510 0.578037 0.107580 Ga\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Pb\n0.722393 0.722393 0.218408 Pb\n0.277607 0.277607 0.781592 Pb\n0.566431 0.566431 0.251544 O\n0.433569 0.433569 0.748456 O\n0.097182 0.097182 0.304465 O\n0.902818 0.902818 0.695535 O\n0.396157 0.124057 0.132026 O\n0.875943 0.603843 0.867974 O\n0.603843 0.875943 0.867974 O\n0.124057 0.396157 0.132026 O\n0.338767 0.828079 0.268100 O\n0.171921 0.661233 0.731900 O\n0.661233 0.171921 0.731900 O\n0.828079 0.338767 0.268100 O\n0.991800 0.281928 0.734662 O\n0.718072 0.008200 0.265338 O\n0.008200 0.718072 0.265338 O\n0.281928 0.991800 0.734662 O\n0.683829 0.454702 0.757609 O\n0.545298 0.316171 0.242391 O\n0.316171 0.545298 0.242391 O\n0.454702 0.683829 0.757609 O\n",
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{
"id": "mp-697075",
"created_at": "2022-09-04T14:44:10.101259Z",
"structure_string": "Ti12 Zn12 N4\n1.0\n0.000000 5.756802 5.756802\n5.756802 0.000000 5.756802\n5.756802 5.756802 0.000000\nTi Zn N\n12 12 4\ndirect\n0.821453 0.821453 0.178547 Ti\n0.178547 0.178547 0.821453 Ti\n0.821453 0.178547 0.821453 Ti\n0.178547 0.821453 0.178547 Ti\n0.178547 0.821453 0.821453 Ti\n0.821453 0.178547 0.178547 Ti\n0.428547 0.428547 0.071453 Ti\n0.071453 0.071453 0.428547 Ti\n0.428547 0.071453 0.428547 Ti\n0.071453 0.428547 0.071453 Ti\n0.071453 0.428547 0.428547 Ti\n0.428547 0.071453 0.071453 Ti\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.755478 0.414841 0.414841 Zn\n0.414841 0.755478 0.414841 Zn\n0.414841 0.414841 0.755478 Zn\n0.414841 0.414841 0.414841 Zn\n0.494522 0.835159 0.835159 Zn\n0.835159 0.494522 0.835159 Zn\n0.835159 0.835159 0.494522 Zn\n0.835159 0.835159 0.835159 Zn\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"N"
],
"chemical_system": "N-Ti-Zn",
"density": 6.159360686415235,
"density_atomic": 0.07338108992875714,
"volume": 381.56969359795715,
"volume_molar": 8.20666573070346,
"formula_full": "Ti12 Zn12 N4",
"formula_reduced": "Ti3Zn3N",
"formula_anonymous": "AB3C3",
"energy": -164.68123261,
"energy_per_atom": -5.881472593214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.23723261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0196832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.469000Z",
"spacegroup": 227
}
]
}