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{
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{
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"formula_full": "Sr1 Nb6 O16",
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},
{
"id": "mp-772478",
"created_at": "2022-09-04T14:43:04.990994Z",
"structure_string": "Li4 Co3 Te1 O8\n1.0\n5.183561 -3.050509 0.000000\n5.183561 3.050509 0.000000\n3.388346 0.000000 4.969308\nLi Co Te O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Te\n0.260948 0.260948 0.260948 O\n0.769257 0.769257 0.226653 O\n0.226653 0.769257 0.769257 O\n0.739052 0.739052 0.739052 O\n0.769257 0.226653 0.769257 O\n0.230743 0.230743 0.773347 O\n0.773347 0.230743 0.230743 O\n0.230743 0.773347 0.230743 O\n",
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{
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"structure_string": "V2 P2\n1.0\n1.575060 -2.728084 0.000000\n1.575060 2.728084 0.000000\n0.000000 0.000000 6.238218\nV P\n2 2\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
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{
"id": "mp-1182550",
"created_at": "2022-09-04T14:43:05.012896Z",
"structure_string": "Ba4 Zn2 O12\n1.0\n6.643828 0.000000 0.000000\n0.000000 5.522379 0.000000\n0.000000 0.333643 8.646883\nBa Zn O\n4 2 12\ndirect\n0.400425 0.778092 0.492700 Ba\n0.900425 0.221908 0.507300 Ba\n0.564242 0.719121 0.010559 Ba\n0.064242 0.280879 0.989441 Ba\n0.987545 0.748484 0.249301 Zn\n0.487545 0.251516 0.750699 Zn\n0.680214 0.981193 0.739667 O\n0.180214 0.018807 0.260333 O\n0.794620 0.474317 0.233016 O\n0.294620 0.525683 0.766984 O\n0.970046 0.724996 0.480635 O\n0.470046 0.275004 0.519365 O\n0.724586 0.877657 0.302266 O\n0.224586 0.122343 0.697734 O\n0.247137 0.602312 0.205967 O\n0.747137 0.397688 0.794033 O\n0.003785 0.780887 0.017685 O\n0.503785 0.219113 0.982315 O\n",
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"formula_full": "Ba4 Zn2 O12",
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},
{
"id": "mp-753082",
"created_at": "2022-09-04T14:43:05.054045Z",
"structure_string": "Li1 Fe5 O5 F1\n1.0\n3.478303 -0.012316 -0.007225\n-1.749817 3.030772 0.000000\n0.030446 0.017577 13.123444\nLi Fe O F\n1 5 5 1\ndirect\n0.337669 0.668884 0.981612 Li\n0.324856 0.662478 0.307274 Fe\n0.327876 0.663989 0.653948 Fe\n0.668497 0.334299 0.480557 Fe\n0.666941 0.333520 0.157946 Fe\n0.672100 0.336100 0.802886 Fe\n0.336849 0.668474 0.479291 O\n0.343123 0.671611 0.820454 O\n0.338162 0.669131 0.139566 O\n0.655236 0.327668 0.317604 O\n0.658475 0.329288 0.642328 O\n0.670216 0.335158 0.979568 F\n",
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{
"id": "mp-1380193",
"created_at": "2022-09-04T14:43:04.896490Z",
"structure_string": "Li14 Fe6 O16\n1.0\n-5.550521 0.000000 0.000000\n2.541518 7.323031 0.000000\n-0.722356 -3.741594 -9.744041\nLi Fe O\n14 6 16\ndirect\n0.284799 0.116435 0.933373 Li\n0.317121 0.567752 0.946348 Li\n0.143627 0.202622 0.665605 Li\n0.467551 0.547839 0.722355 Li\n0.580780 0.360338 0.561039 Li\n0.460050 0.967522 0.779627 Li\n0.284016 0.063142 0.483844 Li\n0.715984 0.936858 0.516156 Li\n0.539950 0.032478 0.220373 Li\n0.419220 0.639662 0.438961 Li\n0.532449 0.452161 0.277645 Li\n0.856373 0.797378 0.334395 Li\n0.682879 0.432248 0.053652 Li\n0.715201 0.883565 0.066627 Li\n0.808185 0.273904 0.854205 Fe\n0.947612 0.828881 0.838064 Fe\n0.059887 0.690122 0.621800 Fe\n0.940113 0.309878 0.378200 Fe\n0.052388 0.171119 0.161936 Fe\n0.191815 0.726096 0.145795 Fe\n0.909667 0.063488 0.845410 O\n0.486221 0.251501 0.763008 O\n0.266249 0.813796 0.953340 O\n0.649327 0.636009 0.875845 O\n0.100053 0.489961 0.796864 O\n0.076474 0.928724 0.658963 O\n0.632392 0.214304 0.460153 O\n0.235648 0.368249 0.481860 O\n0.764352 0.631751 0.518140 O\n0.367608 0.785696 0.539847 O\n0.923526 0.071276 0.341037 O\n0.899947 0.510039 0.203136 O\n0.350673 0.363991 0.124155 O\n0.733751 0.186204 0.046660 O\n0.513779 0.748499 0.236992 O\n0.090333 0.936512 0.154590 O\n",
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{
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"structure_string": "Li2 Fe8 B8 O24\n1.0\n-5.297907 0.000000 0.000000\n-0.062564 -8.992421 0.000000\n2.528106 4.464637 10.120275\nLi Fe B O\n2 8 8 24\ndirect\n0.601998 0.946410 0.906970 Li\n0.682357 0.334535 0.656925 Li\n0.401041 0.729264 0.129780 Fe\n0.096732 0.775307 0.878197 Fe\n0.853458 0.853888 0.378545 Fe\n0.651015 0.654344 0.626409 Fe\n0.351249 0.351510 0.376941 Fe\n0.154438 0.147840 0.624825 Fe\n0.904683 0.231258 0.131713 Fe\n0.590453 0.274819 0.877740 Fe\n0.654649 0.985499 0.629832 B\n0.893786 0.893946 0.127942 B\n0.134792 0.484122 0.624080 B\n0.394216 0.394534 0.128389 B\n0.854043 0.517625 0.376389 B\n0.593367 0.607338 0.873720 B\n0.356095 0.015887 0.375164 B\n0.114484 0.111525 0.882350 B\n0.121928 0.853426 0.088971 O\n0.472261 0.870511 0.331416 O\n0.237962 0.981150 0.885275 O\n0.544055 0.858831 0.643842 O\n0.859804 0.969669 0.570980 O\n0.779214 0.798232 0.175809 O\n0.293358 0.532590 0.133744 O\n0.025773 0.632113 0.663451 O\n0.692580 0.714746 0.828573 O\n0.633536 0.519930 0.427354 O\n0.952828 0.648958 0.369285 O\n0.395518 0.653571 0.937199 O\n0.616297 0.345741 0.077565 O\n0.374367 0.474986 0.583048 O\n0.284580 0.290229 0.173733 O\n0.966793 0.367520 0.331369 O\n0.688526 0.458533 0.848713 O\n0.217667 0.220412 0.842067 O\n0.130863 0.017327 0.417383 O\n0.466258 0.157511 0.381465 O\n0.017926 0.351253 0.623559 O\n0.776460 0.024289 0.110215 O\n0.560326 0.140056 0.679458 O\n0.875109 0.143254 0.923545 O\n",
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"formula_reduced": "LiFe4(BO3)4",
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"updated_at": "2021-11-28T01:35:55.371000Z",
"spacegroup": 1
},
{
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"nsites": 32,
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"elements": [
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],
"chemical_system": "F-K-P",
"density": 2.554389459700891,
"density_atomic": 0.06685943941299045,
"volume": 478.6160380785748,
"volume_molar": 9.007166097820928,
"formula_full": "K4 P4 F24",
"formula_reduced": "KPF6",
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"updated_at": "2021-11-28T01:35:54.624000Z",
"spacegroup": 205
}
]
}