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{
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{
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"structure_string": "Li3 Nb4 Fe1 O12\n1.0\n5.640470 -0.003298 -0.002671\n6.347297 9.278398 -0.006339\n6.347085 6.307836 4.323306\nLi Nb Fe O\n3 4 1 12\ndirect\n0.280935 0.499435 0.285792 Li\n0.783051 0.000066 0.786552 Li\n0.785185 0.499218 0.783337 Li\n0.014843 0.003788 0.988783 Nb\n0.984052 0.497540 0.005993 Nb\n0.494118 0.997399 0.502501 Nb\n0.506548 0.503187 0.491266 Nb\n0.296752 0.000634 0.286560 Fe\n0.358656 0.306837 0.111244 O\n0.224275 0.123951 0.614717 O\n0.110718 0.319209 0.724383 O\n0.865175 0.193413 0.222583 O\n0.363747 0.802634 0.115235 O\n0.722441 0.372539 0.367576 O\n0.225601 0.629991 0.607081 O\n0.603388 0.177855 0.869964 O\n0.111403 0.822686 0.718532 O\n0.860547 0.692597 0.224993 O\n0.725197 0.875655 0.359050 O\n0.612968 0.681367 0.863459 O\n",
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{
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{
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"structure_string": "Ga3 Ni30 P9\n1.0\n3.809522 -6.598286 0.000000\n3.809522 6.598286 0.000000\n0.000000 0.000000 9.421131\nGa Ni P\n3 30 9\ndirect\n0.333333 0.666667 0.360386 Ga\n0.666667 0.333333 0.639614 Ga\n0.000000 0.000000 0.000000 Ga\n0.339876 0.000000 0.500000 Ni\n0.660124 0.000000 0.500000 Ni\n0.000000 0.339876 0.500000 Ni\n0.000000 0.660124 0.500000 Ni\n0.660124 0.660124 0.500000 Ni\n0.339876 0.339876 0.500000 Ni\n0.000000 0.000000 0.380116 Ni\n0.000000 0.000000 0.619884 Ni\n0.814946 0.185054 0.067545 Ni\n0.185054 0.814946 0.932455 Ni\n0.814946 0.629892 0.067545 Ni\n0.185054 0.370108 0.932455 Ni\n0.370108 0.185054 0.067545 Ni\n0.629892 0.814946 0.932455 Ni\n0.333333 0.666667 0.101115 Ni\n0.666667 0.333333 0.898885 Ni\n0.505981 0.494019 0.243528 Ni\n0.494019 0.505981 0.756472 Ni\n0.505981 0.011961 0.243528 Ni\n0.494019 0.988039 0.756472 Ni\n0.988039 0.494019 0.243528 Ni\n0.011961 0.505981 0.756472 Ni\n0.333333 0.666667 0.610197 Ni\n0.666667 0.333333 0.389803 Ni\n0.135399 0.864601 0.199147 Ni\n0.864601 0.135399 0.800853 Ni\n0.135399 0.270797 0.199147 Ni\n0.864601 0.729203 0.800853 Ni\n0.729203 0.864601 0.199147 Ni\n0.270797 0.135399 0.800853 Ni\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.834568 0.165432 0.309096 P\n0.165432 0.834568 0.690904 P\n0.834568 0.669137 0.309096 P\n0.165432 0.330863 0.690904 P\n0.330863 0.165432 0.309096 P\n0.669137 0.834568 0.690904 P\n",
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"structure_string": "Sr2 Cu1 C1 O5\n1.0\n3.705379 0.000000 0.000000\n0.000000 4.350796 0.000000\n0.000000 0.000000 7.583214\nSr Cu C O\n2 1 1 5\ndirect\n0.500000 0.503888 0.773695 Sr\n0.500000 0.503888 0.226305 Sr\n0.000000 0.999279 0.000000 Cu\n0.000000 0.985146 0.500000 C\n0.500000 0.001145 0.000000 O\n0.000000 0.506696 0.000000 O\n0.000000 0.686781 0.500000 O\n0.000000 0.127589 0.349539 O\n0.000000 0.127589 0.650461 O\n",
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"nelements": 4,
"elements": [
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"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-O-Sr",
"density": 4.4931576701668385,
"density_atomic": 0.07361864860295783,
"volume": 122.25163285105997,
"volume_molar": 8.180183790765813,
"formula_full": "Sr2 Cu1 C1 O5",
"formula_reduced": "Sr2CuCO5",
"formula_anonymous": "ABC2D5",
"energy": -62.28979636,
"energy_per_atom": -6.921088484444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.85479636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0180191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.700000Z",
"spacegroup": 25
},
{
"id": "mp-1215725",
"created_at": "2022-09-04T14:39:38.178511Z",
"structure_string": "Zr1 V9 Ge6\n1.0\n0.000000 0.000000 4.896946\n-4.862612 4.862612 2.448473\n-4.862612 -4.862612 -2.448473\nZr V Ge\n1 9 6\ndirect\n0.750000 0.500000 0.500000 Zr\n0.430707 0.847315 0.705688 V\n0.572334 0.152685 0.294312 V\n0.927666 0.294312 0.152685 V\n0.069293 0.705688 0.847315 V\n0.721978 0.705688 0.152685 V\n0.274980 0.294312 0.847315 V\n0.778022 0.152685 0.705688 V\n0.225020 0.847315 0.294312 V\n0.250000 0.500000 0.500000 V\n0.250000 0.000000 0.000000 Ge\n0.750000 0.000000 0.000000 Ge\n0.312664 0.500000 0.155052 Ge\n0.657612 0.500000 0.844948 Ge\n0.842388 0.844948 0.500000 Ge\n0.187336 0.155052 0.500000 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ge-V-Zr",
"density": 7.066879821187668,
"density_atomic": 0.06909162974624963,
"volume": 231.576531900646,
"volume_molar": 8.716165448864505,
"formula_full": "Zr1 V9 Ge6",
"formula_reduced": "Zr(V3Ge2)3",
"formula_anonymous": "AB6C9",
"energy": -123.0030048,
"energy_per_atom": -7.6876878,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -123.0030048,
"band_gap": 0.0,
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"total_magnetization": 0.0124558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.449000Z",
"spacegroup": 121
}
]
}