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{
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{
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{
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"structure_string": "Mn1 Cr1\n1.0\n1.414325 -2.017123 0.000000\n1.414325 2.017123 0.000000\n0.000000 0.000000 3.984864\nMn Cr\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n",
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{
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{
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"structure_string": "Zr1 Nb1 C1 N1\n1.0\n5.383668 -1.614011 0.000000\n5.383668 1.614011 0.000000\n4.899792 0.000000 2.753354\nZr Nb C N\n1 1 1 1\ndirect\n0.252351 0.252351 0.252351 Zr\n0.746778 0.746778 0.746778 Nb\n0.003276 0.003276 0.003276 C\n0.497595 0.497595 0.497595 N\n",
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{
"id": "mp-770560",
"created_at": "2022-09-04T14:39:07.126636Z",
"structure_string": "Na8 Cr4 C8 S2 O32\n1.0\n0.000000 6.896871 7.134270\n6.841776 0.000000 7.134270\n6.841776 6.896871 0.000000\nNa Cr C S O\n8 4 8 2 32\ndirect\n0.541193 0.958807 0.541193 Na\n0.959376 0.540624 0.540625 Na\n0.709375 0.290624 0.290624 Na\n0.291193 0.708807 0.291193 Na\n0.958807 0.541193 0.958807 Na\n0.540624 0.959376 0.959376 Na\n0.290624 0.709376 0.709376 Na\n0.708807 0.291193 0.708807 Na\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.914172 0.916801 0.263605 C\n0.333199 0.335828 0.344577 C\n0.263605 0.905423 0.914172 C\n0.905423 0.263605 0.916801 C\n0.344577 0.986395 0.333199 C\n0.986395 0.344577 0.335828 C\n0.916801 0.914172 0.905423 C\n0.335828 0.333199 0.986395 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.769998 0.942894 0.268962 O\n0.568112 0.313354 0.558941 O\n0.940556 0.033243 0.260364 O\n0.216757 0.309444 0.484163 O\n0.260364 0.765837 0.940556 O\n0.480757 0.219204 0.319564 O\n0.558941 0.559592 0.568112 O\n0.313354 0.568112 0.559592 O\n0.980475 0.319564 0.219204 O\n0.765837 0.260364 0.033243 O\n0.307106 0.480002 0.231853 O\n0.559592 0.558941 0.313354 O\n0.268962 0.018147 0.769998 O\n0.018147 0.268962 0.942894 O\n0.030796 0.769243 0.269525 O\n0.319564 0.980475 0.480757 O\n0.930436 0.269525 0.769243 O\n0.219204 0.480757 0.980475 O\n0.231853 0.981038 0.307106 O\n0.981038 0.231853 0.480002 O\n0.690408 0.691059 0.936646 O\n0.942894 0.769998 0.018147 O\n0.484163 0.989636 0.216757 O\n0.269525 0.930436 0.030796 O\n0.936646 0.681888 0.690408 O\n0.691059 0.690408 0.681888 O\n0.769243 0.030796 0.930436 O\n0.989636 0.484163 0.309444 O\n0.033243 0.940556 0.765837 O\n0.309444 0.216757 0.989636 O\n0.681888 0.936646 0.691059 O\n0.480002 0.307106 0.981038 O\n",
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{
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"structure_string": "Fe4 P6 H6 O18\n1.0\n4.079923 -7.066634 0.000000\n4.079923 7.066634 0.000000\n0.000000 0.000000 7.489135\nFe P H O\n4 6 6 18\ndirect\n0.333333 0.666667 0.950792 Fe\n0.666667 0.333333 0.450792 Fe\n0.666667 0.333333 0.049208 Fe\n0.333333 0.666667 0.549208 Fe\n0.357216 0.047076 0.750000 P\n0.310140 0.357216 0.250000 P\n0.047076 0.689860 0.250000 P\n0.952924 0.310140 0.750000 P\n0.689860 0.642784 0.750000 P\n0.642784 0.952924 0.250000 P\n0.818384 0.838487 0.750000 H\n0.979897 0.818384 0.250000 H\n0.838487 0.020103 0.250000 H\n0.161513 0.979897 0.750000 H\n0.020103 0.181616 0.750000 H\n0.181616 0.161513 0.250000 H\n0.565374 0.837883 0.421636 O\n0.727492 0.565374 0.921636 O\n0.837883 0.272508 0.921636 O\n0.162117 0.727492 0.421636 O\n0.512734 0.382737 0.250000 O\n0.129997 0.512734 0.750000 O\n0.382737 0.870003 0.750000 O\n0.617263 0.129997 0.250000 O\n0.870003 0.487266 0.250000 O\n0.487266 0.617263 0.750000 O\n0.565374 0.837883 0.078364 O\n0.727492 0.565374 0.578364 O\n0.837883 0.272508 0.578364 O\n0.162117 0.727492 0.078364 O\n0.272508 0.434626 0.078364 O\n0.434626 0.162117 0.578364 O\n0.434626 0.162117 0.921636 O\n0.272508 0.434626 0.421636 O\n",
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{
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{
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"structure_string": "Sr1 Ca1 Y1 V1 O6\n1.0\n-0.000000 -4.092032 -4.092032\n4.092032 0.000000 -4.092032\n4.092032 -4.092032 -0.000000\nSr Ca Y V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 V\n0.768750 0.231250 0.231250 O\n0.231250 0.768750 0.768750 O\n0.768750 0.231250 0.768750 O\n0.231250 0.768750 0.231250 O\n0.768750 0.768750 0.231250 O\n0.231250 0.231250 0.768750 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Y",
"V",
"O"
],
"chemical_system": "Ca-O-Sr-V-Y",
"density": 4.405105677137457,
"density_atomic": 0.07297144402139354,
"volume": 137.03990833822928,
"volume_molar": 8.252736177503143,
"formula_full": "Sr1 Ca1 Y1 V1 O6",
"formula_reduced": "SrCaYVO6",
"formula_anonymous": "ABCDE6",
"energy": -79.81287909000001,
"energy_per_atom": -7.981287909000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.99087909,
"band_gap": 1.6094000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.329000Z",
"spacegroup": 216
},
{
"id": "mp-1246179",
"created_at": "2022-09-04T14:39:07.111653Z",
"structure_string": "Li2 Os1 N2\n1.0\n3.272272 0.170740 0.031545\n-1.488271 2.577761 0.000000\n0.052204 0.030139 5.234118\nLi Os N\n2 1 2\ndirect\n0.691238 0.345618 0.364452 Li\n0.308762 0.654382 0.635548 Li\n0.000000 0.000000 0.000000 Os\n0.645875 0.322937 0.790361 N\n0.354125 0.677063 0.209639 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Os",
"N"
],
"chemical_system": "Li-N-Os",
"density": 8.476184164329625,
"density_atomic": 0.10995085880932454,
"volume": 45.47486080732612,
"volume_molar": 5.477120256462502,
"formula_full": "Li2 Os1 N2",
"formula_reduced": "Li2OsN2",
"formula_anonymous": "AB2C2",
"energy": -32.42455951,
"energy_per_atom": -6.484911902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.70255951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.497000Z",
"spacegroup": 12
}
]
}