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{
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{
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{
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{
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{
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"structure_string": "Zr6 Ge12 N22\n1.0\n10.259594 0.000000 0.000000\n0.000000 10.259594 0.000000\n0.000000 0.000000 5.131686\nZr Ge N\n6 12 22\ndirect\n0.319630 0.819630 0.943782 Zr\n0.680370 0.180370 0.943782 Zr\n0.180370 0.319630 0.943782 Zr\n0.819630 0.680370 0.943782 Zr\n0.500000 0.500000 0.007102 Zr\n0.000000 0.000000 0.007102 Zr\n0.408265 0.312691 0.526302 Ge\n0.591735 0.687309 0.526302 Ge\n0.091735 0.812691 0.526302 Ge\n0.908265 0.187309 0.526302 Ge\n0.312691 0.591735 0.526302 Ge\n0.687309 0.408265 0.526302 Ge\n0.812691 0.908265 0.526302 Ge\n0.187309 0.091735 0.526302 Ge\n0.872293 0.372293 0.035823 Ge\n0.127707 0.627707 0.035823 Ge\n0.627707 0.872293 0.035823 Ge\n0.372293 0.127707 0.035823 Ge\n0.306234 0.435016 0.699220 N\n0.693766 0.564984 0.699220 N\n0.193766 0.935016 0.699220 N\n0.806234 0.064984 0.699220 N\n0.435016 0.693766 0.699220 N\n0.564984 0.306234 0.699220 N\n0.935016 0.806234 0.699220 N\n0.064984 0.193766 0.699220 N\n0.392470 0.303051 0.167888 N\n0.607530 0.696949 0.167888 N\n0.107530 0.803051 0.167888 N\n0.892470 0.196949 0.167888 N\n0.303051 0.607530 0.167888 N\n0.696949 0.392470 0.167888 N\n0.803051 0.892470 0.167888 N\n0.196949 0.107530 0.167888 N\n0.822844 0.322844 0.700902 N\n0.177156 0.677156 0.700902 N\n0.677156 0.822844 0.700902 N\n0.322844 0.177156 0.700902 N\n0.500000 0.000000 0.026781 N\n0.000000 0.500000 0.026781 N\n",
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{
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"structure_string": "Zr6 Ga9 Co3\n1.0\n0.002475 -0.064192 -6.386101\n-4.083420 5.814830 -3.137705\n4.088388 5.881908 3.246862\nZr Ga Co\n6 9 3\ndirect\n0.474210 0.470150 0.983968 Zr\n0.974284 0.524037 0.032694 Zr\n0.446760 0.046623 0.529158 Zr\n0.947974 0.969351 0.457304 Zr\n0.806632 0.257612 0.748218 Zr\n0.301897 0.751251 0.254498 Zr\n0.279938 0.261949 0.743965 Ga\n0.788884 0.719577 0.245436 Ga\n0.508929 0.343447 0.345764 Ga\n0.486382 0.663424 0.661631 Ga\n0.985644 0.846176 0.839871 Ga\n0.985564 0.164626 0.164491 Ga\n0.403172 0.116715 0.127839 Ga\n0.389673 0.884078 0.867382 Ga\n0.886361 0.621598 0.607593 Ga\n0.902895 0.362847 0.387495 Co\n0.254403 0.500411 0.498397 Co\n0.736398 0.996129 0.004294 Co\n",
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{
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{
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{
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"id": "mp-1193884",
"created_at": "2022-09-04T14:44:48.010352Z",
"structure_string": "Zr6 Ga16 Ru7\n1.0\n0.000000 6.217754 6.217754\n6.217754 0.000000 6.217754\n6.217754 6.217754 0.000000\nZr Ga Ru\n6 16 7\ndirect\n0.708668 0.708668 0.291332 Zr\n0.291332 0.708668 0.291332 Zr\n0.708668 0.291332 0.291332 Zr\n0.291332 0.291332 0.708668 Zr\n0.708668 0.291332 0.708668 Zr\n0.291332 0.708668 0.708668 Zr\n0.878226 0.878226 0.365323 Ga\n0.878226 0.365323 0.878226 Ga\n0.365323 0.878226 0.878226 Ga\n0.878226 0.878226 0.878226 Ga\n0.121774 0.121774 0.634677 Ga\n0.121774 0.634677 0.121774 Ga\n0.634677 0.121774 0.121774 Ga\n0.121774 0.121774 0.121774 Ga\n0.656895 0.656895 0.029314 Ga\n0.656895 0.029314 0.656895 Ga\n0.029314 0.656895 0.656895 Ga\n0.656895 0.656895 0.656895 Ga\n0.343105 0.343105 0.970686 Ga\n0.343105 0.970686 0.343105 Ga\n0.970686 0.343105 0.343105 Ga\n0.343105 0.343105 0.343105 Ga\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Ru"
],
"chemical_system": "Ga-Ru-Zr",
"density": 8.187296151506098,
"density_atomic": 0.06032084206270617,
"volume": 480.7625193602772,
"volume_molar": 9.983515736964877,
"formula_full": "Zr6 Ga16 Ru7",
"formula_reduced": "Zr6Ga16Ru7",
"formula_anonymous": "A6B7C16",
"energy": -178.38624378,
"energy_per_atom": -6.151249785517241,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.38624378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9957817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.731000Z",
"spacegroup": 225
}
]
}