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{
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{
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{
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"structure_string": "Zr10 Al2 Sb6\n1.0\n4.356135 -7.545047 0.000000\n4.356135 7.545047 0.000000\n0.000000 0.000000 5.882185\nZr Al Sb\n10 2 6\ndirect\n0.729670 0.729670 0.750000 Zr\n0.270330 0.000000 0.750000 Zr\n0.000000 0.270330 0.750000 Zr\n0.270330 0.270330 0.250000 Zr\n0.729670 0.000000 0.250000 Zr\n0.000000 0.729670 0.250000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.387865 0.387865 0.750000 Sb\n0.612135 0.000000 0.750000 Sb\n0.000000 0.612135 0.750000 Sb\n0.612135 0.612135 0.250000 Sb\n0.387865 0.000000 0.250000 Sb\n0.000000 0.387865 0.250000 Sb\n",
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{
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"structure_string": "Ho1 Ni4 Au1\n1.0\n0.000000 3.481980 3.481980\n3.481980 0.000000 3.481980\n3.481980 3.481980 0.000000\nHo Ni Au\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.624829 0.624829 0.125513 Ni\n0.624829 0.125513 0.624829 Ni\n0.125513 0.624829 0.624829 Ni\n0.624829 0.624829 0.624829 Ni\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-30507",
"created_at": "2022-09-04T14:44:15.875594Z",
"structure_string": "Ce1 Ir5\n1.0\n2.654249 -4.597295 0.000000\n2.654249 4.597295 0.000000\n0.000000 0.000000 4.355152\nCe Ir\n1 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.000000 Ir\n0.666667 0.333333 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
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{
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{
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"structure_string": "Nd2 Mg10 Ni2\n1.0\n4.144551 0.000000 0.000000\n-2.072275 5.212564 0.000000\n0.000000 0.000000 14.304070\nNd Mg Ni\n2 10 2\ndirect\n0.614545 0.229090 0.250000 Nd\n0.385455 0.770910 0.750000 Nd\n0.900838 0.801676 0.357975 Mg\n0.099162 0.198324 0.642025 Mg\n0.900838 0.801676 0.142025 Mg\n0.099162 0.198324 0.857975 Mg\n0.205565 0.411131 0.425639 Mg\n0.794435 0.588869 0.574361 Mg\n0.205565 0.411131 0.074361 Mg\n0.794435 0.588869 0.925639 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.316356 0.632711 0.250000 Ni\n0.683644 0.367289 0.750000 Ni\n",
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{
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"structure_string": "Cu8 B4 H20 O24\n1.0\n5.920000 0.000000 0.000000\n0.000000 8.830745 0.000000\n0.000000 0.000000 9.501556\nCu B H O\n8 4 20 24\ndirect\n0.998994 0.423304 0.248655 Cu\n0.001006 0.923304 0.251345 Cu\n0.498994 0.576696 0.751345 Cu\n0.501006 0.076696 0.748655 Cu\n0.498994 0.923304 0.251345 Cu\n0.501006 0.423304 0.248655 Cu\n0.998994 0.076696 0.748655 Cu\n0.001006 0.576696 0.751345 Cu\n0.250000 0.169457 0.007068 B\n0.750000 0.830543 0.992932 B\n0.250000 0.330543 0.507068 B\n0.750000 0.669457 0.492932 B\n0.922859 0.172551 0.013858 H\n0.750000 0.011511 0.450684 H\n0.422859 0.672551 0.486142 H\n0.422859 0.827449 0.986142 H\n0.750000 0.216033 0.343442 H\n0.750000 0.283967 0.843442 H\n0.577141 0.172551 0.013858 H\n0.250000 0.384163 0.848399 H\n0.250000 0.115837 0.348399 H\n0.750000 0.488489 0.950684 H\n0.250000 0.716033 0.156558 H\n0.750000 0.884163 0.651601 H\n0.577141 0.327449 0.513858 H\n0.250000 0.988489 0.549316 H\n0.922859 0.327449 0.513858 H\n0.250000 0.783967 0.656558 H\n0.077141 0.827449 0.986142 H\n0.750000 0.615837 0.151601 H\n0.250000 0.511511 0.049316 H\n0.077141 0.672551 0.486142 H\n0.250000 0.528260 0.153538 O\n0.250000 0.338600 0.362676 O\n0.750000 0.170803 0.862043 O\n0.250000 0.005563 0.365578 O\n0.050075 0.176178 0.082465 O\n0.750000 0.505563 0.134422 O\n0.250000 0.161400 0.862676 O\n0.949925 0.676178 0.417535 O\n0.050075 0.323822 0.582465 O\n0.550075 0.676178 0.417535 O\n0.750000 0.471740 0.846462 O\n0.449925 0.176178 0.082465 O\n0.949925 0.823822 0.917535 O\n0.250000 0.670803 0.637957 O\n0.750000 0.994437 0.634422 O\n0.250000 0.829197 0.137957 O\n0.750000 0.838600 0.137324 O\n0.449925 0.323822 0.582465 O\n0.250000 0.971740 0.653538 O\n0.750000 0.028260 0.346462 O\n0.250000 0.494437 0.865578 O\n0.750000 0.329197 0.362043 O\n0.550075 0.823822 0.917535 O\n0.750000 0.661400 0.637324 O\n",
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"id": "mp-1194392",
"created_at": "2022-09-04T14:44:16.698204Z",
"structure_string": "Sr2 Al4 Si4 O20\n1.0\n13.187494 0.000000 0.000000\n0.000000 5.386385 0.000000\n0.000000 2.187499 4.981953\nSr Al Si O\n2 4 4 20\ndirect\n0.750000 0.321475 0.343093 Sr\n0.250000 0.678525 0.656907 Sr\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.128265 0.009757 0.025546 Si\n0.628265 0.990243 0.974454 Si\n0.871735 0.990243 0.974454 Si\n0.371735 0.009757 0.025546 Si\n0.750000 0.053977 0.008452 O\n0.250000 0.946023 0.991548 O\n0.110463 0.339232 0.899246 O\n0.610463 0.660768 0.100754 O\n0.889537 0.660768 0.100754 O\n0.389537 0.339232 0.899246 O\n0.396679 0.875273 0.346037 O\n0.896679 0.124727 0.653963 O\n0.603321 0.124727 0.653963 O\n0.103321 0.875273 0.346037 O\n0.072277 0.854895 0.854991 O\n0.572277 0.145105 0.145009 O\n0.927723 0.145105 0.145009 O\n0.427723 0.854895 0.854991 O\n0.061537 0.348010 0.345100 O\n0.561537 0.651990 0.654900 O\n0.938463 0.651990 0.654900 O\n0.438463 0.348010 0.345100 O\n0.750000 0.714499 0.542623 O\n0.250000 0.285501 0.457377 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr",
"density": 3.357353787029507,
"density_atomic": 0.08477386063892653,
"volume": 353.8826682410707,
"volume_molar": 7.103770802240364,
"formula_full": "Sr2 Al4 Si4 O20",
"formula_reduced": "SrAl2(SiO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -219.19530844,
"energy_per_atom": -7.306510281333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.45530844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7553536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.755000Z",
"spacegroup": 11
}
]
}