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{
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{
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"structure_string": "Ho2 C6 S6 O36 F18\n1.0\n7.006053 -12.134839 0.000000\n7.006053 12.134839 0.000000\n0.000000 0.000000 7.601276\nHo C S O F\n2 6 6 36 18\ndirect\n0.666667 0.333333 0.750000 Ho\n0.333333 0.666667 0.250000 Ho\n0.006615 0.228718 0.750000 C\n0.993385 0.771282 0.250000 C\n0.771282 0.777898 0.750000 C\n0.228718 0.222102 0.250000 C\n0.222102 0.993385 0.750000 C\n0.777898 0.006615 0.250000 C\n0.060876 0.380818 0.750000 S\n0.939124 0.619182 0.250000 S\n0.619182 0.680058 0.750000 S\n0.380818 0.319942 0.250000 S\n0.319942 0.939124 0.750000 S\n0.680058 0.060876 0.250000 S\n0.511611 0.350946 0.750000 O\n0.488389 0.649054 0.250000 O\n0.649054 0.160665 0.750000 O\n0.350946 0.839335 0.250000 O\n0.839335 0.488389 0.750000 O\n0.160665 0.511611 0.250000 O\n0.017931 0.403008 0.589177 O\n0.982069 0.596992 0.410823 O\n0.596992 0.614923 0.589177 O\n0.982069 0.596992 0.089177 O\n0.403008 0.385077 0.410823 O\n0.017931 0.403008 0.910823 O\n0.385077 0.982069 0.589177 O\n0.403008 0.385077 0.089177 O\n0.614923 0.017931 0.410823 O\n0.596992 0.614923 0.910823 O\n0.614923 0.017931 0.089177 O\n0.385077 0.982069 0.910823 O\n0.551124 0.213700 0.539345 O\n0.448876 0.786300 0.460655 O\n0.786300 0.337425 0.539345 O\n0.448876 0.786300 0.039345 O\n0.213700 0.662575 0.460655 O\n0.551124 0.213700 0.960655 O\n0.662575 0.448876 0.539345 O\n0.213700 0.662575 0.039345 O\n0.337425 0.551124 0.460655 O\n0.786300 0.337425 0.960655 O\n0.337425 0.551124 0.039345 O\n0.662575 0.448876 0.960655 O\n0.181106 0.432080 0.750000 O\n0.818894 0.567920 0.250000 O\n0.567920 0.749027 0.750000 O\n0.432080 0.250973 0.250000 O\n0.250973 0.818894 0.750000 O\n0.749027 0.181106 0.250000 O\n0.042464 0.200253 0.605417 F\n0.957536 0.799747 0.394583 F\n0.799747 0.842211 0.605417 F\n0.957536 0.799747 0.105417 F\n0.200253 0.157789 0.394583 F\n0.042464 0.200253 0.894583 F\n0.157789 0.957536 0.605417 F\n0.200253 0.157789 0.105417 F\n0.842211 0.042464 0.394583 F\n0.799747 0.842211 0.894583 F\n0.842211 0.042464 0.105417 F\n0.157789 0.957536 0.894583 F\n0.279987 0.104609 0.750000 F\n0.720013 0.895391 0.250000 F\n0.895391 0.175378 0.750000 F\n0.104609 0.824622 0.250000 F\n0.824622 0.720013 0.750000 F\n0.175378 0.279987 0.250000 F\n",
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{
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"created_at": "2022-09-04T14:47:24.538781Z",
"structure_string": "Ba8 Li1 Ta7 O24\n1.0\n2.949116 -5.108019 0.000000\n2.949116 5.108019 0.000000\n0.000000 0.000000 19.147268\nBa Li Ta O\n8 1 7 24\ndirect\n0.333333 0.666667 0.249897 Ba\n0.333333 0.666667 0.854551 Ba\n0.000000 0.000000 0.993715 Ba\n0.000000 0.000000 0.500518 Ba\n0.333333 0.666667 0.634383 Ba\n0.666667 0.333333 0.132358 Ba\n0.666667 0.333333 0.753681 Ba\n0.666667 0.333333 0.364950 Ba\n0.000000 0.000000 0.832842 Li\n0.333333 0.666667 0.060847 Ta\n0.000000 0.000000 0.182102 Ta\n0.000000 0.000000 0.317987 Ta\n0.000000 0.000000 0.688708 Ta\n0.333333 0.666667 0.439212 Ta\n0.666667 0.333333 0.560093 Ta\n0.666667 0.333333 0.936079 Ta\n0.158103 0.841897 0.742603 O\n0.000640 0.500320 0.004906 O\n0.998503 0.499251 0.498869 O\n0.169870 0.830130 0.124450 O\n0.169190 0.830810 0.376710 O\n0.169870 0.339740 0.124450 O\n0.169190 0.338380 0.376710 O\n0.158103 0.316206 0.742603 O\n0.321787 0.160894 0.249661 O\n0.661620 0.830810 0.376710 O\n0.660260 0.830130 0.124450 O\n0.499680 0.500320 0.004906 O\n0.500749 0.499251 0.498869 O\n0.336482 0.168241 0.619918 O\n0.348840 0.174420 0.882293 O\n0.683794 0.841897 0.742603 O\n0.831759 0.663518 0.619918 O\n0.499680 0.999360 0.004906 O\n0.500749 0.001497 0.498869 O\n0.825580 0.651160 0.882293 O\n0.839106 0.678213 0.249661 O\n0.825580 0.174420 0.882293 O\n0.831759 0.168241 0.619918 O\n0.839106 0.160894 0.249661 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ta",
"O"
],
"chemical_system": "Ba-Li-O-Ta",
"density": 7.933688602430324,
"density_atomic": 0.06933919897293428,
"volume": 576.8742730300868,
"volume_molar": 8.685045182524634,
"formula_full": "Ba8 Li1 Ta7 O24",
"formula_reduced": "Ba8LiTa7O24",
"formula_anonymous": "AB7C8D24",
"energy": -351.0984741,
"energy_per_atom": -8.7774618525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.6104741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.729000Z",
"spacegroup": 156
}
]
}