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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": "K8 P4 O16\n1.0\n10.383882 0.000000 0.000000\n0.000000 5.977230 0.000000\n0.000000 1.187967 7.396408\nK P O\n8 4 16\ndirect\n0.915505 0.748235 0.827817 K\n0.415505 0.251765 0.672183 K\n0.084495 0.251765 0.172183 K\n0.584495 0.748235 0.327817 K\n0.768577 0.237006 0.526058 K\n0.268577 0.762994 0.973942 K\n0.231423 0.762994 0.473942 K\n0.731423 0.237006 0.026058 K\n0.924972 0.720942 0.280439 P\n0.075028 0.279058 0.719561 P\n0.575028 0.720942 0.780439 P\n0.424972 0.279058 0.219561 P\n0.154030 0.457878 0.795407 O\n0.345970 0.457878 0.295407 O\n0.052784 0.774940 0.181383 O\n0.538223 0.610018 0.998041 O\n0.038223 0.389982 0.501959 O\n0.552784 0.225060 0.318617 O\n0.150740 0.072889 0.680924 O\n0.349260 0.072889 0.180924 O\n0.845970 0.542122 0.204593 O\n0.650740 0.927111 0.819076 O\n0.961777 0.610018 0.498041 O\n0.461777 0.389982 0.001959 O\n0.654030 0.542122 0.704593 O\n0.947216 0.225060 0.818617 O\n0.849260 0.927111 0.319076 O\n0.447216 0.774940 0.681383 O\n",
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{
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{
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"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 7.407531707647502,
"density_atomic": 0.052900032069109634,
"volume": 869.5646902426203,
"volume_molar": 11.38400209688447,
"formula_full": "Ba10 Bi10 O26",
"formula_reduced": "Ba5Bi5O13",
"formula_anonymous": "A5B5C13",
"energy": -288.85705706000005,
"energy_per_atom": -6.279501240434784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.99505706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.355000Z",
"spacegroup": 5
}
]
}