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{
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{
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"structure_string": "Np1 Mo6 Se8\n1.0\n4.833885 -4.755574 0.000000\n4.833885 4.755574 0.000000\n0.155354 0.000000 6.779218\nNp Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Np\n0.766117 0.575746 0.439703 Mo\n0.439703 0.766117 0.575746 Mo\n0.575746 0.439703 0.766117 Mo\n0.233883 0.424254 0.560297 Mo\n0.560297 0.233883 0.424254 Mo\n0.424254 0.560297 0.233883 Mo\n0.761110 0.761110 0.761110 Se\n0.238890 0.238890 0.238890 Se\n0.241975 0.630338 0.878680 Se\n0.878680 0.241975 0.630338 Se\n0.630338 0.878680 0.241975 Se\n0.758025 0.369662 0.121320 Se\n0.121320 0.758025 0.369662 Se\n0.369662 0.121320 0.758025 Se\n",
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{
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"structure_string": "Lu2 Fe8 Ge4\n1.0\n7.017384 0.000000 0.000000\n0.000000 7.293586 0.000000\n0.000000 0.000000 3.898576\nLu Fe Ge\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.855250 0.401281 0.500000 Fe\n0.144750 0.598719 0.500000 Fe\n0.644750 0.901281 0.000000 Fe\n0.355250 0.098719 0.000000 Fe\n0.588026 0.146227 0.500000 Fe\n0.411974 0.853773 0.500000 Fe\n0.911974 0.646227 0.000000 Fe\n0.088026 0.353773 0.000000 Fe\n0.278883 0.291161 0.500000 Ge\n0.721117 0.708839 0.500000 Ge\n0.221117 0.791161 0.000000 Ge\n0.778883 0.208839 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:39:16.507081Z",
"structure_string": "Cs3 Bi2 Cl9\n1.0\n3.994073 -6.917937 0.000000\n3.994073 6.917937 0.000000\n0.000000 0.000000 9.726690\nCs Bi Cl\n3 2 9\ndirect\n0.000000 0.000000 0.000000 Cs\n0.666667 0.333333 0.672371 Cs\n0.333333 0.666667 0.327629 Cs\n0.666667 0.333333 0.175444 Bi\n0.333333 0.666667 0.824556 Bi\n0.467954 0.000000 0.000000 Cl\n0.532046 0.532046 0.000000 Cl\n0.000000 0.467954 0.000000 Cl\n0.150256 0.796000 0.676877 Cl\n0.645744 0.849744 0.676877 Cl\n0.204000 0.354256 0.676877 Cl\n0.849744 0.645744 0.323123 Cl\n0.796000 0.150256 0.323123 Cl\n0.354256 0.204000 0.323123 Cl\n",
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{
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"structure_string": "Er1 Al8 Cu4\n1.0\n-4.402509 4.402509 2.554213\n4.402509 -4.402509 2.554213\n4.402509 4.402509 -2.554213\nEr Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.347499 0.347499 Al\n0.000000 0.652501 0.652501 Al\n0.652501 0.000000 0.652501 Al\n0.347499 0.000000 0.347499 Al\n0.500000 0.282357 0.782357 Al\n0.500000 0.717643 0.217643 Al\n0.717643 0.500000 0.217643 Al\n0.282357 0.500000 0.782357 Al\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n",
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{
"id": "mp-1104271",
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"structure_string": "Ag6 Sb2 S6\n1.0\n4.528212 -6.107788 0.000000\n4.528212 6.107788 0.000000\n-3.710155 0.000000 6.636605\nAg Sb S\n6 2 6\ndirect\n0.953206 0.460084 0.880521 Ag\n0.380521 0.960084 0.453206 Ag\n0.880521 0.953206 0.460084 Ag\n0.453206 0.380521 0.960084 Ag\n0.460084 0.880521 0.953206 Ag\n0.960084 0.453206 0.380521 Ag\n0.401700 0.401700 0.401700 Sb\n0.901700 0.901700 0.901700 Sb\n0.682547 0.574509 0.322733 S\n0.822733 0.074509 0.182547 S\n0.322733 0.682547 0.574509 S\n0.182547 0.822733 0.074509 S\n0.574509 0.322733 0.682547 S\n0.074509 0.182547 0.822733 S\n",
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{
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"structure_string": "Lu2 Ni8 P4\n1.0\n7.011215 0.000000 0.000000\n0.000000 7.011215 0.000000\n0.000000 0.000000 3.579542\nLu Ni P\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.164349 0.584920 0.500000 Ni\n0.835651 0.415080 0.500000 Ni\n0.335651 0.084920 0.000000 Ni\n0.664349 0.915080 0.000000 Ni\n0.584920 0.164349 0.500000 Ni\n0.415080 0.835651 0.500000 Ni\n0.084920 0.335651 0.000000 Ni\n0.915080 0.664349 0.000000 Ni\n0.719438 0.719438 0.500000 P\n0.280562 0.280562 0.500000 P\n0.780562 0.219438 0.000000 P\n0.219438 0.780562 0.000000 P\n",
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{
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{
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{
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"structure_string": "Er3 Ni12\n1.0\n4.759249 0.000000 -0.796131\n2.379624 -4.206000 -0.398066\n-0.004150 0.000000 -10.147183\nEr Ni\n3 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.867780 0.000000 0.355429 Er\n0.132220 0.000000 0.644571 Er\n0.333608 0.332785 0.000000 Ni\n0.666392 0.667215 0.000000 Ni\n0.421816 0.000000 0.199954 Ni\n0.578184 0.000000 0.800046 Ni\n0.927959 0.502096 0.198154 Ni\n0.430055 0.497904 0.198154 Ni\n0.072041 0.497904 0.801846 Ni\n0.569945 0.502096 0.801846 Ni\n0.188919 0.344436 0.404701 Ni\n0.533355 0.655564 0.404701 Ni\n0.811081 0.655564 0.595299 Ni\n0.466645 0.344436 0.595299 Ni\n",
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{
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"structure_string": "Ho3 Ga8 Ir3\n1.0\n-2.097169 4.951826 6.112577\n2.097169 -4.951826 6.112577\n2.097169 4.951826 -6.112577\nHo Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Ho\n0.172229 0.172229 0.000000 Ho\n0.827771 0.827771 0.000000 Ho\n0.087372 0.374558 0.712814 Ga\n0.912628 0.625442 0.287186 Ga\n0.661744 0.374558 0.287186 Ga\n0.338256 0.625442 0.712814 Ga\n0.793160 0.165006 0.628155 Ga\n0.206840 0.834994 0.371845 Ga\n0.536851 0.165006 0.371845 Ga\n0.463149 0.834994 0.628155 Ga\n0.000000 0.500000 0.500000 Ir\n0.786077 0.000000 0.786077 Ir\n0.213923 0.000000 0.213923 Ir\n",
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"Ga",
"Ir"
],
"chemical_system": "Ga-Ho-Ir",
"density": 10.654848513046858,
"density_atomic": 0.05513722391331556,
"volume": 253.9119492488453,
"volume_molar": 10.922096421589448,
"formula_full": "Ho3 Ga8 Ir3",
"formula_reduced": "Ho3Ga8Ir3",
"formula_anonymous": "A3B3C8",
"energy": -73.650135,
"energy_per_atom": -5.260723928571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.650135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.522000Z",
"spacegroup": 71
}
]
}