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{
"id": "mp-1232225",
"created_at": "2022-09-04T14:41:20.204087Z",
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{
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{
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"structure_string": "Tl4 Hg4 As12 S24\n1.0\n12.297304 0.000000 0.000000\n0.000000 6.203437 0.000000\n0.000000 5.829072 16.288369\nTl Hg As S\n4 4 12 24\ndirect\n0.384593 0.927641 0.697496 Tl\n0.884593 0.072359 0.802504 Tl\n0.615407 0.072359 0.302504 Tl\n0.115407 0.927641 0.197496 Tl\n0.094582 0.168267 0.402526 Hg\n0.405418 0.168267 0.902526 Hg\n0.905418 0.831733 0.597474 Hg\n0.594582 0.831733 0.097474 Hg\n0.131762 0.406998 0.567264 As\n0.825225 0.310051 0.082097 As\n0.631762 0.593002 0.932736 As\n0.868238 0.593002 0.432736 As\n0.368238 0.406998 0.067264 As\n0.371575 0.560667 0.244611 As\n0.871575 0.439333 0.255389 As\n0.628425 0.439333 0.755389 As\n0.128425 0.560667 0.744611 As\n0.325225 0.689949 0.417903 As\n0.674775 0.310051 0.582097 As\n0.174775 0.689949 0.917903 As\n0.860592 0.638708 0.118739 S\n0.053504 0.370131 0.257489 S\n0.553504 0.629869 0.242511 S\n0.946496 0.629869 0.742511 S\n0.446496 0.370131 0.757489 S\n0.359669 0.231216 0.210228 S\n0.859669 0.768784 0.289772 S\n0.640331 0.768784 0.789772 S\n0.140331 0.231216 0.710228 S\n0.185149 0.498831 0.056738 S\n0.685149 0.501169 0.443262 S\n0.814851 0.501169 0.943262 S\n0.314851 0.498831 0.556738 S\n0.363700 0.062478 0.049081 S\n0.863700 0.937522 0.450919 S\n0.636300 0.937522 0.950919 S\n0.349085 0.743792 0.884267 S\n0.849085 0.256208 0.615733 S\n0.650915 0.256208 0.115733 S\n0.150915 0.743792 0.384267 S\n0.139408 0.361292 0.881261 S\n0.639408 0.638708 0.618739 S\n0.360592 0.361292 0.381261 S\n0.136300 0.062478 0.549081 S\n",
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{
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"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.223928 0.000000 0.000000\n-0.941923 5.261605 0.000000\n-1.726507 -2.960614 6.503697\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.622300 0.256233 0.152279 Li\n0.004111 0.008581 0.996516 Mn\n0.493450 0.492823 0.504622 V\n0.087763 0.410586 0.231405 P\n0.900202 0.583838 0.773438 P\n0.301274 0.596175 0.342771 H\n0.691085 0.374374 0.662231 H\n0.423918 0.257191 0.718533 O\n0.902440 0.429946 0.380763 O\n0.075609 0.011545 0.646685 O\n0.562033 0.675503 0.071394 O\n0.970039 0.517025 0.135396 O\n0.982515 0.459112 0.886083 O\n0.431905 0.312597 0.930878 O\n0.945498 0.995641 0.346465 O\n0.108277 0.577118 0.618486 O\n0.571068 0.768078 0.277526 O\n",
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"formula_full": "Li1 Mn1 V1 P2 H2 O10",
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{
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"structure_string": "Yb1 Te1\n1.0\n0.000000 3.180275 3.180275\n3.180275 0.000000 3.180275\n3.180275 3.180275 0.000000\nYb Te\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Te\n",
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{
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"structure_string": "Zn2 Sn2 S6\n1.0\n6.058884 -3.217277 0.000000\n6.058884 3.217277 0.000000\n4.350505 0.000000 5.304155\nZn Sn S\n2 2 6\ndirect\n0.790897 0.790897 0.790897 Zn\n0.290897 0.290897 0.290897 Zn\n0.505550 0.505550 0.505550 Sn\n0.005550 0.005550 0.005550 Sn\n0.189159 0.592784 0.911010 S\n0.911010 0.189159 0.592784 S\n0.592784 0.911010 0.189159 S\n0.092784 0.689159 0.411010 S\n0.411010 0.092784 0.689159 S\n0.689159 0.411010 0.092784 S\n",
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{
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{
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"id": "mp-1080702",
"created_at": "2022-09-04T14:39:14.795184Z",
"structure_string": "Ba2 Cu4 Sb4\n1.0\n4.682993 0.000000 0.000000\n0.000000 4.682993 0.000000\n0.000000 0.000000 10.853969\nBa Cu Sb\n2 4 4\ndirect\n0.000000 0.500000 0.761229 Ba\n0.500000 0.000000 0.238771 Ba\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.369447 Cu\n0.500000 0.000000 0.630553 Cu\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.125512 Sb\n0.500000 0.000000 0.874488 Sb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"Sb"
],
"chemical_system": "Ba-Cu-Sb",
"density": 7.0868796674241565,
"density_atomic": 0.04201113413338898,
"volume": 238.03213615345723,
"volume_molar": 14.334630293196042,
"formula_full": "Ba2 Cu4 Sb4",
"formula_reduced": "Ba(CuSb)2",
"formula_anonymous": "AB2C2",
"energy": -42.17544095,
"energy_per_atom": -4.217544095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.40744095000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.34e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.533000Z",
"spacegroup": 129
}
]
}