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{
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{
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{
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"structure_string": "Mg8 Si8 O24\n1.0\n4.938840 0.000000 0.000000\n0.000000 8.845569 0.000000\n0.000000 0.000000 9.671739\nMg Si O\n8 8 24\ndirect\n0.697664 0.664920 0.753444 Mg\n0.696913 0.664627 0.496771 Mg\n0.302336 0.335080 0.253444 Mg\n0.802336 0.164920 0.253444 Mg\n0.303087 0.335373 0.996771 Mg\n0.803087 0.164627 0.996771 Mg\n0.197664 0.835080 0.753444 Mg\n0.196913 0.835373 0.496771 Mg\n0.916850 0.359473 0.757565 Si\n0.583150 0.859473 0.257565 Si\n0.416850 0.140527 0.757565 Si\n0.083150 0.640527 0.257565 Si\n0.914508 0.359208 0.492591 Si\n0.585492 0.859208 0.992591 Si\n0.414508 0.140792 0.492591 Si\n0.085492 0.640792 0.992591 Si\n0.519865 0.223741 0.125009 O\n0.998560 0.499897 0.374916 O\n0.001440 0.500103 0.874916 O\n0.980135 0.723741 0.625009 O\n0.876077 0.788158 0.339930 O\n0.480135 0.776259 0.625009 O\n0.498560 0.000103 0.374916 O\n0.376077 0.711842 0.339930 O\n0.620689 0.288581 0.409996 O\n0.856282 0.652929 0.124581 O\n0.879311 0.788581 0.909996 O\n0.123923 0.211842 0.839930 O\n0.120689 0.211419 0.409996 O\n0.379311 0.711419 0.909996 O\n0.224000 0.045130 0.625195 O\n0.356282 0.847071 0.124581 O\n0.019865 0.276259 0.125009 O\n0.501440 0.999897 0.874916 O\n0.776000 0.954870 0.125195 O\n0.643718 0.152929 0.624581 O\n0.623923 0.288158 0.839930 O\n0.276000 0.545130 0.125195 O\n0.143718 0.347071 0.624581 O\n0.724000 0.454870 0.625195 O\n",
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{
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{
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{
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"structure_string": "Li2 Fe2 Sn2 O8\n1.0\n3.115776 0.000000 0.000000\n0.000000 5.185557 0.000000\n0.000000 0.000000 9.916134\nLi Fe Sn O\n2 2 2 8\ndirect\n0.500000 0.220848 0.941458 Li\n0.500000 0.779152 0.441458 Li\n0.500000 0.243988 0.350752 Fe\n0.500000 0.756012 0.850752 Fe\n0.000000 0.269467 0.634233 Sn\n0.000000 0.730533 0.134233 Sn\n0.000000 0.042068 0.457878 O\n0.000000 0.450231 0.283555 O\n0.000000 0.957932 0.957878 O\n0.000000 0.549769 0.783555 O\n0.500000 0.455647 0.531750 O\n0.500000 0.931857 0.229372 O\n0.500000 0.068143 0.729372 O\n0.500000 0.544353 0.031750 O\n",
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"created_at": "2022-09-04T14:39:44.463046Z",
"structure_string": "Sr6 C24 O24 F36\n1.0\n7.143886 -11.072807 0.000000\n7.143886 11.072807 0.000000\n-10.018628 0.000000 8.559747\nSr C O F\n6 24 24 36\ndirect\n0.513855 0.087833 0.894518 Sr\n0.087833 0.894518 0.513855 Sr\n0.894518 0.513855 0.087833 Sr\n0.486145 0.912167 0.105482 Sr\n0.912167 0.105482 0.486145 Sr\n0.105482 0.486145 0.912167 Sr\n0.212028 0.873306 0.807523 C\n0.873306 0.807523 0.212028 C\n0.807523 0.212028 0.873306 C\n0.787972 0.126694 0.192477 C\n0.126694 0.192477 0.787972 C\n0.192477 0.787972 0.126694 C\n0.063887 0.772608 0.774143 C\n0.772608 0.774143 0.063887 C\n0.774143 0.063887 0.772608 C\n0.936113 0.227392 0.225857 C\n0.227392 0.225857 0.936113 C\n0.225857 0.936113 0.227392 C\n0.759267 0.476045 0.255870 C\n0.476045 0.255870 0.759267 C\n0.255870 0.759267 0.476045 C\n0.240733 0.523955 0.744130 C\n0.523955 0.744130 0.240733 C\n0.744130 0.240733 0.523955 C\n0.672961 0.388334 0.285933 C\n0.388334 0.285933 0.672961 C\n0.285933 0.672961 0.388334 C\n0.327039 0.611666 0.714067 C\n0.611666 0.714067 0.327039 C\n0.714067 0.327039 0.611666 C\n0.207479 0.917357 0.738638 O\n0.917357 0.738638 0.207479 O\n0.738638 0.207479 0.917357 O\n0.792521 0.082643 0.261362 O\n0.082643 0.261362 0.792521 O\n0.261362 0.792521 0.082643 O\n0.329664 0.905532 0.904877 O\n0.905532 0.904877 0.329664 O\n0.904877 0.329664 0.905532 O\n0.670336 0.094468 0.095123 O\n0.094468 0.095123 0.670336 O\n0.095123 0.670336 0.094468 O\n0.724724 0.390403 0.131073 O\n0.390403 0.131073 0.724724 O\n0.131073 0.724724 0.390403 O\n0.275276 0.609597 0.868927 O\n0.609597 0.868927 0.275276 O\n0.868927 0.275276 0.609597 O\n0.857655 0.621104 0.360732 O\n0.621104 0.360732 0.857655 O\n0.360732 0.857655 0.621104 O\n0.142345 0.378896 0.639268 O\n0.378896 0.639268 0.142345 O\n0.639268 0.142345 0.378896 O\n0.940321 0.735085 0.662777 F\n0.735085 0.662777 0.940321 F\n0.662777 0.940321 0.735085 F\n0.059679 0.264915 0.337223 F\n0.264915 0.337223 0.059679 F\n0.337223 0.059679 0.264915 F\n0.021846 0.636588 0.726488 F\n0.636588 0.726488 0.021846 F\n0.726488 0.021846 0.636588 F\n0.978154 0.363412 0.273512 F\n0.363412 0.273512 0.978154 F\n0.273512 0.978154 0.363412 F\n0.094670 0.850174 0.906356 F\n0.850174 0.906356 0.094670 F\n0.906356 0.094670 0.850174 F\n0.905330 0.149826 0.093644 F\n0.149826 0.093644 0.905330 F\n0.093644 0.905330 0.149826 F\n0.540367 0.231445 0.151070 F\n0.231445 0.151070 0.540367 F\n0.151070 0.540367 0.231445 F\n0.459633 0.768555 0.848930 F\n0.768555 0.848930 0.459633 F\n0.848930 0.459633 0.768555 F\n0.769975 0.394623 0.388266 F\n0.394623 0.388266 0.769975 F\n0.388266 0.769975 0.394623 F\n0.230025 0.605377 0.611734 F\n0.605377 0.611734 0.230025 F\n0.611734 0.230025 0.605377 F\n0.628130 0.447936 0.343737 F\n0.447936 0.343737 0.628130 F\n0.343737 0.628130 0.447936 F\n0.371870 0.552064 0.656263 F\n0.552064 0.656263 0.371870 F\n0.656263 0.371870 0.552064 F\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Sr",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Sr",
"density": 2.3076163327454573,
"density_atomic": 0.06645984736840076,
"volume": 1354.2011238923146,
"volume_molar": 9.061321983810798,
"formula_full": "Sr6 C24 O24 F36",
"formula_reduced": "SrC4(O2F3)2",
"formula_anonymous": "AB4C4D6",
"energy": -607.87266979,
"energy_per_atom": -6.754140775444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.75266979,
"band_gap": 4.5786,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.813000Z",
"spacegroup": 148
}
]
}