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{
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{
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{
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"structure_string": "Ba8 Ti3 Co1 Si8 O32\n1.0\n12.173425 0.000000 0.000000\n0.000000 12.173425 0.000000\n0.000000 0.000000 5.322131\nBa Ti Co Si O\n8 3 1 8 32\ndirect\n0.750413 0.422998 0.996707 Ba\n0.250104 0.922946 0.999045 Ba\n0.249587 0.577002 0.996707 Ba\n0.749896 0.077054 0.999045 Ba\n0.922946 0.749896 0.999045 Ba\n0.422998 0.249587 0.996707 Ba\n0.077054 0.250104 0.999045 Ba\n0.577002 0.750413 0.996707 Ba\n0.000000 0.500000 0.539027 Ti\n0.500000 0.000000 0.539027 Ti\n0.000000 0.000000 0.538872 Ti\n0.500000 0.500000 0.543335 Co\n0.748445 0.620923 0.515521 Si\n0.250072 0.121938 0.515625 Si\n0.251555 0.379077 0.515521 Si\n0.749928 0.878062 0.515625 Si\n0.121938 0.749928 0.515625 Si\n0.620923 0.251555 0.515521 Si\n0.878062 0.250072 0.515625 Si\n0.379077 0.748445 0.515521 Si\n0.000000 0.500000 0.218252 O\n0.500000 0.000000 0.218252 O\n0.000000 0.000000 0.218250 O\n0.500000 0.500000 0.221734 O\n0.748601 0.623191 0.214191 O\n0.249944 0.123695 0.214361 O\n0.251399 0.376809 0.214191 O\n0.750056 0.876305 0.214361 O\n0.123695 0.750056 0.214361 O\n0.623191 0.251399 0.214191 O\n0.876305 0.249944 0.214361 O\n0.376809 0.748601 0.214191 O\n0.641409 0.563438 0.649617 O\n0.142435 0.064542 0.647006 O\n0.358591 0.436562 0.649617 O\n0.857565 0.935458 0.647006 O\n0.064399 0.642343 0.647038 O\n0.564426 0.143024 0.646010 O\n0.935601 0.357657 0.647038 O\n0.435574 0.856976 0.646010 O\n0.935458 0.142435 0.647006 O\n0.436562 0.641409 0.649617 O\n0.064542 0.857565 0.647006 O\n0.563438 0.358591 0.649617 O\n0.856976 0.564426 0.646010 O\n0.357657 0.064399 0.647038 O\n0.143024 0.435574 0.646010 O\n0.642343 0.935601 0.647038 O\n0.749689 0.749650 0.632032 O\n0.250311 0.250350 0.632032 O\n0.749650 0.250311 0.632032 O\n0.250350 0.749689 0.632032 O\n",
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{
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S\n0.256949 0.160307 0.942114 S\n0.743051 0.160307 0.442114 S\n0.256949 0.660307 0.557886 S\n0.771111 0.617048 0.188713 S\n0.228889 0.117048 0.811287 S\n0.771111 0.117048 0.311287 S\n0.228889 0.617048 0.688713 S\n0.041014 0.728721 0.144713 S\n0.958986 0.228721 0.855287 S\n0.041014 0.228721 0.355287 S\n0.958986 0.728721 0.644713 S\n0.079513 0.574092 0.114719 S\n0.920487 0.074092 0.885281 S\n0.079513 0.074092 0.385281 S\n0.920487 0.574092 0.614719 S\n0.896019 0.943955 0.450251 S\n0.103981 0.443955 0.549749 S\n0.896019 0.443955 0.049749 S\n0.103981 0.943955 0.950251 S\n0.940935 0.821386 0.542084 S\n0.059065 0.321386 0.457916 S\n0.940935 0.321386 0.957916 S\n0.059065 0.821386 0.042084 S\n0.206577 0.839789 0.438908 S\n0.793423 0.339789 0.561092 S\n0.206577 0.339789 0.061092 S\n0.793423 0.839789 0.938908 S\n0.234328 0.937920 0.542135 S\n0.765672 0.437920 0.457865 S\n0.234328 0.437920 0.957865 S\n0.765672 0.937920 0.042135 S\n0.048478 0.730766 0.363277 S\n0.951522 0.230766 0.636723 S\n0.048478 0.230766 0.136723 S\n0.951522 0.730766 0.863277 S\n0.927097 0.607392 0.311236 S\n0.072903 0.107392 0.688764 S\n0.927097 0.107392 0.188764 S\n0.072903 0.607392 0.811236 S\n0.028408 0.603180 0.435537 S\n0.971592 0.103180 0.564463 S\n0.028408 0.103180 0.064463 S\n0.971592 0.603180 0.935537 S\n0.550611 0.900125 0.365804 S\n0.449389 0.400125 0.634196 S\n0.550611 0.400125 0.134196 S\n0.449389 0.900125 0.865804 S\n0.426971 0.025083 0.314834 S\n0.573029 0.525083 0.685166 S\n0.426971 0.525083 0.185166 S\n0.573029 0.025083 0.814834 S\n0.491634 0.022984 0.440770 S\n0.508366 0.522984 0.559230 S\n0.491634 0.522984 0.059230 S\n0.508366 0.022984 0.940770 S\n0.735331 0.667422 0.521913 S\n0.264669 0.167422 0.478087 S\n0.735331 0.167422 0.978087 S\n0.264669 0.667422 0.021913 S\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"S"
],
"chemical_system": "Ba-S-Sn",
"density": 4.197041947808569,
"density_atomic": 0.0332174597073196,
"volume": 6502.60441054749,
"volume_molar": 18.1294440124601,
"formula_full": "Ba64 Sn32 S120",
"formula_reduced": "Ba8Sn4S15",
"formula_anonymous": "A4B8C15",
"energy": -1121.74392798,
"energy_per_atom": -5.193258925833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.38392798,
"band_gap": 2.0554,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.952000Z",
"spacegroup": 29
}
]
}