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{
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{
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{
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"structure_string": "Zr3 Fe8 Mo1\n1.0\n8.172438 -2.460791 0.000000\n8.172438 2.460791 0.000000\n7.431472 0.000000 4.197314\nZr Fe Mo\n3 8 1\ndirect\n0.624584 0.624584 0.624584 Zr\n0.002907 0.002907 0.002907 Zr\n0.497440 0.497440 0.497440 Zr\n0.564237 0.063494 0.564237 Fe\n0.061664 0.560006 0.061664 Fe\n0.063494 0.564237 0.564237 Fe\n0.560006 0.061664 0.061664 Fe\n0.812046 0.812046 0.812046 Fe\n0.312742 0.312742 0.312742 Fe\n0.564237 0.564237 0.063494 Fe\n0.061664 0.061664 0.560006 Fe\n0.124979 0.124979 0.124979 Mo\n",
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{
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"structure_string": "Sm12 Ni12 Sb36\n1.0\n6.265678 0.000000 0.000000\n0.000000 12.505617 0.000000\n0.000000 0.000000 18.189224\nSm Ni Sb\n12 12 36\ndirect\n0.527404 0.701404 0.416377 Sm\n0.940044 0.304506 0.750000 Sm\n0.559956 0.304506 0.250000 Sm\n0.972596 0.701404 0.916377 Sm\n0.027404 0.298596 0.416377 Sm\n0.059956 0.695494 0.250000 Sm\n0.472596 0.298596 0.916377 Sm\n0.472596 0.298596 0.583623 Sm\n0.527404 0.701404 0.083623 Sm\n0.972596 0.701404 0.583623 Sm\n0.027404 0.298596 0.083623 Sm\n0.440044 0.695494 0.750000 Sm\n0.750000 0.105298 0.500000 Ni\n0.671242 0.898720 0.676047 Ni\n0.328758 0.101280 0.176047 Ni\n0.250000 0.894702 0.500000 Ni\n0.828758 0.898720 0.323953 Ni\n0.171242 0.101280 0.676047 Ni\n0.328758 0.101280 0.323953 Ni\n0.828758 0.898720 0.176047 Ni\n0.171242 0.101280 0.823953 Ni\n0.750000 0.105298 0.000000 Ni\n0.250000 0.894702 0.000000 Ni\n0.671242 0.898720 0.823953 Ni\n0.957064 0.973639 0.586616 Sb\n0.457064 0.026361 0.913384 Sb\n0.025791 0.770696 0.084275 Sb\n0.974209 0.229304 0.915725 Sb\n0.053938 0.225431 0.250000 Sb\n0.794453 0.503870 0.165863 Sb\n0.750000 0.495916 0.500000 Sb\n0.750000 0.495916 0.000000 Sb\n0.042936 0.026361 0.086616 Sb\n0.025791 0.770696 0.415725 Sb\n0.294453 0.496130 0.334137 Sb\n0.205547 0.496130 0.665863 Sb\n0.313036 0.941583 0.750000 Sb\n0.474209 0.770696 0.584275 Sb\n0.186964 0.941583 0.250000 Sb\n0.686964 0.058417 0.250000 Sb\n0.525791 0.229304 0.415725 Sb\n0.446062 0.225431 0.750000 Sb\n0.705547 0.503870 0.665863 Sb\n0.542936 0.973639 0.086616 Sb\n0.705547 0.503870 0.834137 Sb\n0.946062 0.774569 0.750000 Sb\n0.250000 0.504084 0.500000 Sb\n0.250000 0.504084 0.000000 Sb\n0.474209 0.770696 0.915725 Sb\n0.294453 0.496130 0.165863 Sb\n0.205547 0.496130 0.834137 Sb\n0.457064 0.026361 0.586616 Sb\n0.042936 0.026361 0.413384 Sb\n0.525791 0.229304 0.084275 Sb\n0.794453 0.503870 0.334137 Sb\n0.813036 0.058417 0.750000 Sb\n0.974209 0.229304 0.584275 Sb\n0.553938 0.774569 0.250000 Sb\n0.957064 0.973639 0.913384 Sb\n0.542936 0.973639 0.413384 Sb\n",
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{
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{
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{
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{
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"formula_full": "Yb12 Gd4 Sb12",
"formula_reduced": "Yb3GdSb3",
"formula_anonymous": "AB3C3",
"energy": -156.69684982,
"energy_per_atom": -5.596316065000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.39284982,
"band_gap": 0.1391999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9922862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.505000Z",
"spacegroup": 198
},
{
"id": "mp-1199856",
"created_at": "2022-09-04T14:39:49.951632Z",
"structure_string": "Tm6 Zn30\n1.0\n4.447097 -7.702598 0.000000\n4.447097 7.702598 0.000000\n0.000000 0.000000 8.983953\nTm Zn\n6 30\ndirect\n0.193429 0.806571 0.250000 Tm\n0.193429 0.386858 0.250000 Tm\n0.613142 0.806571 0.250000 Tm\n0.806571 0.193429 0.750000 Tm\n0.806571 0.613142 0.750000 Tm\n0.386858 0.193429 0.750000 Tm\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.484329 Zn\n0.666667 0.333333 0.515671 Zn\n0.666667 0.333333 0.984329 Zn\n0.333333 0.666667 0.015671 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.567503 0.432497 0.250000 Zn\n0.567503 0.135006 0.250000 Zn\n0.864994 0.432497 0.250000 Zn\n0.432497 0.567503 0.750000 Zn\n0.432497 0.864994 0.750000 Zn\n0.135006 0.567503 0.750000 Zn\n0.840846 0.159154 0.408714 Zn\n0.840846 0.681691 0.408714 Zn\n0.318309 0.159154 0.408714 Zn\n0.159154 0.840846 0.591286 Zn\n0.159154 0.318309 0.591286 Zn\n0.681691 0.840846 0.591286 Zn\n0.159154 0.840846 0.908714 Zn\n0.159154 0.318309 0.908714 Zn\n0.681691 0.840846 0.908714 Zn\n0.840846 0.159154 0.091286 Zn\n0.840846 0.681691 0.091286 Zn\n0.318309 0.159154 0.091286 Zn\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Tm",
"Zn"
],
"chemical_system": "Tm-Zn",
"density": 8.02883473565082,
"density_atomic": 0.05849128990738416,
"volume": 615.4762539346088,
"volume_molar": 10.295790654532551,
"formula_full": "Tm6 Zn30",
"formula_reduced": "TmZn5",
"formula_anonymous": "AB5",
"energy": -74.00302109,
"energy_per_atom": -2.055639474722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.00302109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.335000Z",
"spacegroup": 194
}
]
}