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{
"id": "mp-1219987",
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"structure_string": "Pr2 Fe2 Co2\n1.0\n-3.660101 0.143734 -3.733710\n3.660101 -3.733710 0.143734\n-3.660101 -3.733710 0.143734\nPr Fe Co\n2 2 2\ndirect\n0.500000 0.751309 0.748691 Pr\n0.000000 0.998691 0.001309 Pr\n0.250000 0.875000 0.375000 Fe\n0.750000 0.375000 0.375000 Fe\n0.750000 0.375000 0.875000 Co\n0.250000 0.375000 0.375000 Co\n",
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{
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{
"id": "mp-1102911",
"created_at": "2022-09-04T14:42:17.209151Z",
"structure_string": "Sr4 F8\n1.0\n3.830792 0.000000 0.000000\n0.000000 6.372042 0.000000\n0.000000 0.000000 7.521377\nSr F\n4 8\ndirect\n0.750000 0.251454 0.386083 Sr\n0.750000 0.751454 0.113917 Sr\n0.250000 0.748546 0.613917 Sr\n0.250000 0.248546 0.886083 Sr\n0.750000 0.142607 0.071381 F\n0.750000 0.642607 0.428619 F\n0.250000 0.857393 0.928619 F\n0.250000 0.357393 0.571381 F\n0.750000 0.526455 0.833088 F\n0.750000 0.026455 0.666912 F\n0.250000 0.473545 0.166912 F\n0.250000 0.973545 0.333088 F\n",
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{
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"structure_string": "Tl8 Sn8 F24\n1.0\n6.599858 7.812246 0.000000\n-6.599858 7.812246 0.000000\n0.000000 3.509513 7.918248\nTl Sn F\n8 8 24\ndirect\n0.971197 0.510336 0.748269 Tl\n0.847312 0.894966 0.546498 Tl\n0.109733 0.145594 0.958893 Tl\n0.480245 0.016375 0.754286 Tl\n0.510336 0.971197 0.248269 Tl\n0.894966 0.847312 0.046498 Tl\n0.145594 0.109733 0.458893 Tl\n0.016375 0.480245 0.254286 Tl\n0.383729 0.374302 0.955601 Sn\n0.736623 0.216505 0.777211 Sn\n0.258467 0.739605 0.750232 Sn\n0.636334 0.616194 0.543456 Sn\n0.374302 0.383729 0.455601 Sn\n0.739605 0.258467 0.250232 Sn\n0.216505 0.736623 0.277211 Sn\n0.616194 0.636334 0.043456 Sn\n0.686912 0.832756 0.919154 F\n0.823596 0.279117 0.953954 F\n0.704326 0.620396 0.767395 F\n0.178651 0.436076 0.951222 F\n0.244173 0.951548 0.726741 F\n0.916761 0.087180 0.746982 F\n0.050244 0.763972 0.759359 F\n0.565958 0.823883 0.548185 F\n0.836345 0.382498 0.601613 F\n0.387597 0.300786 0.726239 F\n0.832756 0.686912 0.419154 F\n0.726051 0.174417 0.530941 F\n0.279117 0.823596 0.453954 F\n0.174009 0.325630 0.571669 F\n0.620396 0.704326 0.267395 F\n0.436076 0.178651 0.451222 F\n0.951548 0.244173 0.226741 F\n0.087180 0.916761 0.246982 F\n0.763972 0.050244 0.259359 F\n0.823883 0.565958 0.048185 F\n0.382498 0.836345 0.101613 F\n0.300786 0.387597 0.226239 F\n0.174417 0.726051 0.030941 F\n0.325630 0.174009 0.071669 F\n",
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{
"id": "mp-1048339",
"created_at": "2022-09-04T14:42:17.239179Z",
"structure_string": "Ba2 Tl2 Zn3 Co4 O12\n1.0\n3.802285 0.000000 -0.350126\n-0.032240 3.802149 -0.350126\n0.027595 0.027830 21.120698\nBa Tl Zn Co O\n2 2 3 4 12\ndirect\n0.152942 0.152942 0.305884 Ba\n0.847058 0.847058 0.694116 Ba\n0.722095 0.722095 0.444191 Tl\n0.277905 0.277905 0.555809 Tl\n0.071501 0.071501 0.143001 Zn\n0.928499 0.928499 0.856999 Zn\n0.000000 0.000000 0.000000 Zn\n0.535038 0.535038 0.070075 Co\n0.402103 0.402103 0.804207 Co\n0.597897 0.597897 0.195793 Co\n0.464962 0.464962 0.929925 Co\n0.397082 0.897082 0.794164 O\n0.533725 0.033725 0.067452 O\n0.226894 0.226894 0.453789 O\n0.966275 0.466275 0.932548 O\n0.773106 0.773106 0.546211 O\n0.102918 0.602918 0.205836 O\n0.602918 0.102918 0.205836 O\n0.327640 0.327640 0.655280 O\n0.897082 0.397082 0.794164 O\n0.033725 0.533725 0.067452 O\n0.466275 0.966275 0.932548 O\n0.672360 0.672360 0.344720 O\n",
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{
"id": "mp-1016342",
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"structure_string": "Sr2 Mg12 Sb2\n1.0\n5.190190 0.000000 0.000000\n0.000000 6.954601 0.000000\n0.000000 0.000000 11.657676\nSr Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.328415 Sr\n0.000000 0.000000 0.828415 Sr\n0.000000 0.246813 0.078332 Mg\n0.000000 0.753187 0.078332 Mg\n0.000000 0.500000 0.839394 Mg\n0.500000 0.276671 0.925771 Mg\n0.500000 0.723329 0.925771 Mg\n0.500000 0.500000 0.668193 Mg\n0.000000 0.746813 0.578332 Mg\n0.000000 0.253187 0.578332 Mg\n0.000000 0.000000 0.339394 Mg\n0.500000 0.776671 0.425771 Mg\n0.500000 0.223329 0.425771 Mg\n0.500000 0.000000 0.168193 Mg\n0.500000 0.500000 0.155793 Sb\n0.500000 0.000000 0.655793 Sb\n",
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{
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{
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{
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{
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"structure_string": "Li2 Cu2 P2 O8 F2\n1.0\n5.237001 0.000000 0.000000\n-0.741454 5.201972 0.000000\n-2.350667 -2.239806 6.486614\nLi Cu P O F\n2 2 2 8 2\ndirect\n0.432983 0.076643 0.808829 Li\n0.567017 0.923357 0.191171 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.883616 0.551821 0.241090 P\n0.116384 0.448179 0.758910 P\n0.170916 0.286920 0.914091 O\n0.322530 0.354649 0.653809 O\n0.677470 0.645351 0.346191 O\n0.812723 0.352083 0.603807 O\n0.829084 0.713080 0.085909 O\n0.187277 0.647917 0.396193 O\n0.217568 0.759335 0.877084 O\n0.782432 0.240665 0.122916 O\n0.679225 0.878712 0.747103 F\n0.320775 0.121288 0.252897 F\n",
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{
"id": "mp-757012",
"created_at": "2022-09-04T14:42:17.325065Z",
"structure_string": "Li6 Ti2 V6 O16\n1.0\n2.957625 -5.122757 0.000000\n2.957625 5.122757 0.000000\n0.000000 0.000000 9.668699\nLi Ti V O\n6 2 6 16\ndirect\n0.827462 0.172538 0.557693 Li\n0.827462 0.654924 0.557693 Li\n0.345076 0.172538 0.557693 Li\n0.654924 0.827462 0.057693 Li\n0.172538 0.345076 0.057693 Li\n0.172538 0.827462 0.057693 Li\n0.666667 0.333333 0.004892 Ti\n0.333333 0.666667 0.504892 Ti\n0.830730 0.169270 0.285641 V\n0.830730 0.661459 0.285641 V\n0.338541 0.169270 0.285641 V\n0.661459 0.830730 0.785641 V\n0.169270 0.338541 0.785641 V\n0.169270 0.830730 0.785641 V\n0.000000 0.000000 0.177885 O\n0.000000 0.000000 0.677885 O\n0.833057 0.166943 0.911191 O\n0.964232 0.482116 0.153582 O\n0.517884 0.035768 0.153582 O\n0.666667 0.333333 0.400094 O\n0.833057 0.666114 0.911191 O\n0.517884 0.482116 0.153582 O\n0.333886 0.166943 0.911191 O\n0.666114 0.833057 0.411191 O\n0.482116 0.517884 0.653582 O\n0.482116 0.964232 0.653582 O\n0.333333 0.666667 0.900094 O\n0.166943 0.333886 0.411191 O\n0.035768 0.517884 0.653582 O\n0.166943 0.833057 0.411191 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.96180801731541,
"density_atomic": 0.10239443520143329,
"volume": 292.98467188166165,
"volume_molar": 5.8813164486459355,
"formula_full": "Li6 Ti2 V6 O16",
"formula_reduced": "Li3TiV3O8",
"formula_anonymous": "AB3C3D8",
"energy": -240.49806286,
"energy_per_atom": -8.016602095333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.30606286,
"band_gap": 1.509,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9987872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.777000Z",
"spacegroup": 186
}
]
}