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{
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{
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"structure_string": "Sn12 Rh3\n1.0\n3.432874 -5.945912 0.000000\n3.432874 5.945912 0.000000\n0.000000 0.000000 8.797357\nSn Rh\n12 3\ndirect\n0.236274 0.498981 0.930383 Sn\n0.501019 0.737293 0.263716 Sn\n0.498981 0.236274 0.069617 Sn\n0.262707 0.763726 0.597049 Sn\n0.737293 0.501019 0.736284 Sn\n0.763726 0.262707 0.402951 Sn\n0.629880 0.000000 0.833333 Sn\n0.000000 0.629880 0.166667 Sn\n0.370120 0.370120 0.500000 Sn\n0.092174 0.000000 0.833333 Sn\n0.000000 0.092174 0.166667 Sn\n0.907826 0.907826 0.500000 Sn\n0.309858 0.000000 0.333333 Rh\n0.000000 0.309858 0.666667 Rh\n0.690142 0.690142 0.000000 Rh\n",
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{
"id": "mp-865261",
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"structure_string": "Lu2 Zn1 Os1\n1.0\n0.000000 3.396090 3.396090\n3.396090 0.000000 3.396090\n3.396090 3.396090 0.000000\nLu Zn Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Os\n",
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{
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{
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{
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"structure_string": "Na1 Gd3 Ti2 Sb2 O14\n1.0\n3.707814 6.307880 0.000000\n-3.707814 6.307880 0.000000\n0.000000 4.132396 5.989979\nNa Gd Ti Sb O\n1 3 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Gd\n0.500000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Gd\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.868091 0.868091 0.870808 O\n0.131909 0.131909 0.129192 O\n0.570918 0.570918 0.181750 O\n0.171427 0.171427 0.572024 O\n0.175873 0.577119 0.576990 O\n0.562865 0.178592 0.177459 O\n0.178592 0.562865 0.177459 O\n0.577119 0.175873 0.576990 O\n0.429082 0.429082 0.818250 O\n0.828573 0.828573 0.427976 O\n0.824127 0.422881 0.423010 O\n0.437135 0.821408 0.822541 O\n0.821408 0.437135 0.822541 O\n0.422881 0.824127 0.423010 O\n",
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{
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"id": "mp-1227011",
"created_at": "2022-09-04T14:42:20.192272Z",
"structure_string": "Cd3 Cu2 P10\n1.0\n6.463483 -3.743366 0.000000\n6.463483 3.743366 0.000000\n4.295490 0.000000 6.110496\nCd Cu P\n3 2 10\ndirect\n0.404161 0.404161 0.787197 Cd\n0.787197 0.404161 0.404161 Cd\n0.404161 0.787197 0.404161 Cd\n0.000980 0.000980 0.000980 Cu\n0.390048 0.390048 0.390048 Cu\n0.008554 0.507930 0.507930 P\n0.507930 0.507930 0.008554 P\n0.507930 0.008554 0.507930 P\n0.512457 0.988105 0.988105 P\n0.988105 0.512457 0.988105 P\n0.988105 0.988105 0.512457 P\n0.871222 0.871222 0.385656 P\n0.871222 0.385656 0.871222 P\n0.385656 0.871222 0.871222 P\n0.872271 0.872271 0.872271 P\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Cd",
"Cu",
"P"
],
"chemical_system": "Cd-Cu-P",
"density": 4.347001909083811,
"density_atomic": 0.050728952761350386,
"volume": 295.6891318172109,
"volume_molar": 11.871210486702926,
"formula_full": "Cd3 Cu2 P10",
"formula_reduced": "Cd3(CuP5)2",
"formula_anonymous": "A2B3C10",
"energy": -66.81832488,
"energy_per_atom": -4.454554992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.81832488,
"band_gap": 1.2626,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.722000Z",
"spacegroup": 160
},
{
"id": "mp-1102487",
"created_at": "2022-09-04T14:42:20.204783Z",
"structure_string": "Sc1 P4 Ru6\n1.0\n3.482612 -6.032061 0.000000\n3.482612 6.032061 0.000000\n0.000000 0.000000 3.662847\nSc P Ru\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.186554 0.373108 0.500000 P\n0.626892 0.813446 0.500000 P\n0.186554 0.813446 0.500000 P\n0.666667 0.333333 0.000000 P\n0.803503 0.607006 0.500000 Ru\n0.392994 0.196497 0.500000 Ru\n0.803503 0.196497 0.500000 Ru\n0.464153 0.928305 0.000000 Ru\n0.071695 0.535847 0.000000 Ru\n0.464153 0.535847 0.000000 Ru\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Sc",
"P",
"Ru"
],
"chemical_system": "P-Ru-Sc",
"density": 8.365328946676653,
"density_atomic": 0.07147811557626058,
"volume": 153.8932568565551,
"volume_molar": 8.42515322550009,
"formula_full": "Sc1 P4 Ru6",
"formula_reduced": "Sc(P2Ru3)2",
"formula_anonymous": "AB4C6",
"energy": -91.63265522,
"energy_per_atom": -8.330241383636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.63265522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.475000Z",
"spacegroup": 187
}
]
}