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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": "Li16 Mg8 Si8\n1.0\n0.000000 6.353931 6.353931\n6.353931 0.000000 6.353931\n6.353931 6.353931 0.000000\nLi Mg Si\n16 8 8\ndirect\n0.874377 0.874377 0.874377 Li\n0.376870 0.874377 0.874377 Li\n0.250000 0.250000 0.250000 Li\n0.874377 0.874377 0.376870 Li\n0.623130 0.125623 0.125623 Li\n0.219035 0.219035 0.780965 Li\n0.125623 0.125623 0.125623 Li\n0.219035 0.780965 0.780965 Li\n0.780965 0.219035 0.219035 Li\n0.125623 0.125623 0.623130 Li\n0.780965 0.219035 0.780965 Li\n0.219035 0.780965 0.219035 Li\n0.750000 0.750000 0.750000 Li\n0.780965 0.780965 0.219035 Li\n0.125623 0.623130 0.125623 Li\n0.874377 0.376870 0.874377 Li\n0.374266 0.374266 0.374266 Mg\n0.625734 0.122797 0.625734 Mg\n0.625734 0.625734 0.122797 Mg\n0.625734 0.625734 0.625734 Mg\n0.374266 0.374266 0.877203 Mg\n0.877203 0.374266 0.374266 Mg\n0.374266 0.877203 0.374266 Mg\n0.122797 0.625734 0.625734 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
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{
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"structure_string": "Mn12 O10 F14\n1.0\n5.585509 0.146387 -0.075475\n0.164519 4.970392 -0.214533\n-0.321782 -0.643345 15.296814\nMn O F\n12 10 14\ndirect\n0.921569 0.011878 0.998178 Mn\n0.128323 0.513908 0.161152 Mn\n0.897885 0.008611 0.327518 Mn\n0.104309 0.511836 0.500198 Mn\n0.975564 0.972285 0.669556 Mn\n0.094572 0.500385 0.818966 Mn\n0.454369 0.974954 0.169374 Mn\n0.436016 0.482917 0.006755 Mn\n0.431553 0.502605 0.669676 Mn\n0.525249 0.006090 0.508283 Mn\n0.422552 0.468844 0.335880 Mn\n0.501065 0.000282 0.832901 Mn\n0.202416 0.755226 0.078001 O\n0.237050 0.763648 0.749114 O\n0.361446 0.279161 0.104256 O\n0.357838 0.684168 0.235617 O\n0.323396 0.726988 0.570275 O\n0.346933 0.278322 0.765851 O\n0.354530 0.282646 0.439961 O\n0.623563 0.210822 0.940623 O\n0.608242 0.216599 0.608617 O\n0.598586 0.178678 0.270505 O\n0.113991 0.256305 0.254106 F\n0.104662 0.285465 0.606593 F\n0.148995 0.744698 0.390302 F\n0.138748 0.272274 0.930492 F\n0.375558 0.719853 0.911430 F\n0.669279 0.800972 0.063188 F\n0.628400 0.788985 0.395238 F\n0.719330 0.726745 0.722585 F\n0.866265 0.287875 0.434690 F\n0.884925 0.318656 0.096974 F\n0.855799 0.219084 0.779387 F\n0.840081 0.766000 0.547720 F\n0.869280 0.748529 0.886375 F\n0.877661 0.733700 0.219661 F\n",
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{
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{
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"structure_string": "Yb12 Fe4 S22\n1.0\n1.846310 -6.259888 0.000000\n1.846310 6.259888 0.000000\n0.000000 0.000000 33.822684\nYb Fe S\n12 4 22\ndirect\n0.999337 0.000663 0.250000 Yb\n0.000663 0.999337 0.750000 Yb\n0.757333 0.242667 0.062224 Yb\n0.242667 0.757333 0.937776 Yb\n0.757333 0.242667 0.437776 Yb\n0.242667 0.757333 0.562224 Yb\n0.500000 0.500000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.255421 0.744579 0.178408 Yb\n0.744579 0.255421 0.821592 Yb\n0.255421 0.744579 0.321592 Yb\n0.744579 0.255421 0.678408 Yb\n0.516274 0.483726 0.135229 Fe\n0.483726 0.516274 0.864771 Fe\n0.516274 0.483726 0.364771 Fe\n0.483726 0.516274 0.635229 Fe\n0.119858 0.880142 0.385817 S\n0.880142 0.119858 0.614183 S\n0.119858 0.880142 0.114183 S\n0.880142 0.119858 0.885817 S\n0.914802 0.085198 0.343655 S\n0.085198 0.914802 0.656345 S\n0.914802 0.085198 0.156345 S\n0.085198 0.914802 0.843655 S\n0.337708 0.662292 0.250000 S\n0.662292 0.337708 0.750000 S\n0.601182 0.398818 0.303132 S\n0.398818 0.601182 0.696868 S\n0.601182 0.398818 0.196868 S\n0.398818 0.601182 0.803132 S\n0.422067 0.577933 0.421880 S\n0.577933 0.422067 0.578120 S\n0.422067 0.577933 0.078120 S\n0.577933 0.422067 0.921880 S\n0.152202 0.847798 0.483022 S\n0.847798 0.152202 0.516978 S\n0.152202 0.847798 0.016978 S\n0.847798 0.152202 0.983022 S\n",
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"id": "mp-22813",
"created_at": "2022-09-04T14:41:09.015790Z",
"structure_string": "U4 Ni4 Sn2\n1.0\n7.093571 0.000000 0.000000\n0.000000 7.093571 0.000000\n0.000000 0.000000 3.859288\nU Ni Sn\n4 4 2\ndirect\n0.337820 0.837820 0.500000 U\n0.662180 0.162180 0.500000 U\n0.837820 0.662180 0.500000 U\n0.162180 0.337820 0.500000 U\n0.632148 0.867852 0.000000 Ni\n0.132148 0.632148 0.000000 Ni\n0.367852 0.132148 0.000000 Ni\n0.867852 0.367852 0.000000 Ni\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 10,
"nelements": 3,
"elements": [
"U",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-U",
"density": 12.179132636235353,
"density_atomic": 0.05149475200727157,
"volume": 194.19454624401143,
"volume_molar": 11.694668923057664,
"formula_full": "U4 Ni4 Sn2",
"formula_reduced": "U2Ni2Sn",
"formula_anonymous": "AB2C2",
"energy": -77.48463194,
"energy_per_atom": -7.748463194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.48463194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0155031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.753000Z",
"spacegroup": 127
}
]
}