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{
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{
"id": "mp-1521165",
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"structure_string": "Sr1 Ca1 Y1 Bi1 O6\n1.0\n0.000000 -4.285567 -4.285567\n4.285567 0.000000 -4.285567\n4.285567 -4.285567 0.000000\nSr Ca Y Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Bi\n0.755717 0.244283 0.244283 O\n0.244283 0.755717 0.755717 O\n0.755717 0.244283 0.755717 O\n0.244283 0.755717 0.244283 O\n0.755717 0.755717 0.244283 O\n0.244283 0.244283 0.755717 O\n",
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{
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{
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"structure_string": "Sr1 Nd1 Ni1 Bi1 O6\n1.0\n0.000000 -4.083187 -4.083187\n4.083187 0.000000 -4.083187\n4.083187 -4.083187 0.000000\nSr Nd Ni Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Bi\n0.745623 0.254377 0.254377 O\n0.254377 0.745623 0.745623 O\n0.745623 0.254377 0.745623 O\n0.254377 0.745623 0.254377 O\n0.745623 0.745623 0.254377 O\n0.254377 0.254377 0.745623 O\n",
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{
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{
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"structure_string": "Rb12 U12 S12 O72 F12\n1.0\n6.809142 0.000000 0.000000\n0.000000 12.066417 0.000000\n0.000000 0.000000 25.696768\nRb U S O F\n12 12 12 72 12\ndirect\n0.711852 0.786397 0.409797 Rb\n0.711852 0.286397 0.090203 Rb\n0.688156 0.293679 0.739047 Rb\n0.650406 0.788013 0.076902 Rb\n0.311844 0.293679 0.239047 Rb\n0.288148 0.786397 0.909797 Rb\n0.288148 0.286397 0.590203 Rb\n0.311844 0.793679 0.260953 Rb\n0.688156 0.793679 0.760953 Rb\n0.349594 0.288013 0.923098 Rb\n0.650406 0.288013 0.423098 Rb\n0.349594 0.788013 0.576902 Rb\n0.101445 0.541704 0.038859 U\n0.100615 0.491832 0.370488 U\n0.098953 0.556620 0.703751 U\n0.098953 0.056620 0.796249 U\n0.101445 0.041704 0.461141 U\n0.899385 0.491832 0.870488 U\n0.898555 0.041704 0.961141 U\n0.901047 0.056620 0.296249 U\n0.901047 0.556620 0.203751 U\n0.100615 0.991832 0.129512 U\n0.898555 0.541704 0.538859 U\n0.899385 0.991832 0.629512 U\n0.404097 0.028009 0.681477 S\n0.404097 0.528009 0.818523 S\n0.595903 0.028009 0.181477 S\n0.407849 0.550187 0.153040 S\n0.595438 0.044795 0.513985 S\n0.404562 0.544795 0.486015 S\n0.407849 0.050187 0.346960 S\n0.595903 0.528009 0.318523 S\n0.404562 0.044795 0.013985 S\n0.595438 0.544795 0.986015 S\n0.592151 0.050187 0.846960 S\n0.592151 0.550187 0.653040 S\n0.092118 0.696604 0.728425 O\n0.093974 0.915001 0.819082 O\n0.247414 0.077488 0.308764 O\n0.104136 0.141446 0.130079 O\n0.560631 0.663042 0.979173 O\n0.108344 0.682549 0.014937 O\n0.246947 0.489978 0.855524 O\n0.439369 0.663042 0.479173 O\n0.108344 0.182549 0.485063 O\n0.089749 0.901186 0.437577 O\n0.442099 0.146217 0.675810 O\n0.582926 0.459044 0.829705 O\n0.753053 0.989978 0.144476 O\n0.654141 0.488536 0.936334 O\n0.560631 0.163042 0.520827 O\n0.415012 0.484580 0.004202 O\n0.345859 0.488536 0.436334 O\n0.752586 0.077488 0.808764 O\n0.415012 0.984580 0.495798 O\n0.551771 0.931679 0.847936 O\n0.088906 0.842431 0.129473 O\n0.657750 0.998073 0.235694 O\n0.448229 0.931679 0.347936 O\n0.753175 0.024282 0.474218 O\n0.092118 0.196604 0.771575 O\n0.247414 0.577488 0.191236 O\n0.753053 0.489978 0.355524 O\n0.657750 0.498073 0.264306 O\n0.895864 0.641446 0.869921 O\n0.907882 0.196604 0.271575 O\n0.439369 0.163042 0.020827 O\n0.417074 0.459044 0.329705 O\n0.415250 0.116596 0.831140 O\n0.584750 0.116596 0.331140 O\n0.442099 0.646217 0.824190 O\n0.088906 0.342431 0.370527 O\n0.584750 0.616596 0.168860 O\n0.752586 0.577488 0.691236 O\n0.652563 0.593837 0.600668 O\n0.347437 0.093837 0.399332 O\n0.557901 0.646217 0.324190 O\n0.891656 0.182549 0.985063 O\n0.906026 0.915001 0.319082 O\n0.246825 0.024282 0.974218 O\n0.584988 0.984580 0.995798 O\n0.246947 0.989978 0.644476 O\n0.093974 0.415001 0.680918 O\n0.417074 0.959044 0.170295 O\n0.654141 0.988536 0.563666 O\n0.347437 0.593837 0.100668 O\n0.753175 0.524282 0.025782 O\n0.906026 0.415001 0.180918 O\n0.895864 0.141446 0.630079 O\n0.652563 0.093837 0.899332 O\n0.342250 0.498073 0.764306 O\n0.448229 0.431679 0.152064 O\n0.891656 0.682549 0.514937 O\n0.582926 0.959044 0.670295 O\n0.089749 0.401186 0.062423 O\n0.342250 0.998073 0.735694 O\n0.910251 0.401186 0.562423 O\n0.551771 0.431679 0.652064 O\n0.907882 0.696604 0.228425 O\n0.104136 0.641446 0.369921 O\n0.911094 0.342431 0.870527 O\n0.345859 0.988536 0.063666 O\n0.415250 0.616596 0.668860 O\n0.557901 0.146217 0.175810 O\n0.910251 0.901186 0.937577 O\n0.584988 0.484580 0.504202 O\n0.246825 0.524282 0.525782 O\n0.911094 0.842431 0.629473 O\n0.055158 0.489312 0.951679 F\n0.943956 0.599966 0.115350 F\n0.944842 0.989312 0.048321 F\n0.055158 0.989312 0.548321 F\n0.057498 0.498621 0.280319 F\n0.944842 0.489312 0.451679 F\n0.942502 0.498621 0.780319 F\n0.942502 0.998621 0.719681 F\n0.943956 0.099966 0.384650 F\n0.056044 0.099966 0.884650 F\n0.057498 0.998621 0.219681 F\n0.056044 0.599966 0.615350 F\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Rb",
"U",
"S",
"O",
"F"
],
"chemical_system": "F-O-Rb-S-U",
"density": 4.441124089114573,
"density_atomic": 0.056837114472475386,
"volume": 2111.296484942293,
"volume_molar": 10.595437182013091,
"formula_full": "Rb12 U12 S12 O72 F12",
"formula_reduced": "RbUSO6F",
"formula_anonymous": "ABCDE6",
"energy": -919.32684855,
"energy_per_atom": -7.66105707125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.31884855,
"band_gap": 2.141,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0499711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.491000Z",
"spacegroup": 29
},
{
"id": "mp-1218351",
"created_at": "2022-09-04T14:44:12.482814Z",
"structure_string": "Sr2 Ca2 Ti2 Mn2 O12\n1.0\n-2.747365 -2.747332 -0.000023\n-5.474390 5.474333 -0.000023\n-0.000049 -0.000016 -7.735730\nSr Ca Ti Mn O\n2 2 2 2 12\ndirect\n0.500006 0.251171 0.250016 Sr\n0.500007 0.251170 0.749991 Sr\n0.499999 0.735902 0.249982 Ca\n0.500000 0.735902 0.750018 Ca\n0.000002 0.990686 0.000001 Ti\n0.999999 0.990737 0.500002 Ti\n0.999996 0.499413 0.500002 Mn\n0.000002 0.499375 0.000003 Mn\n0.999997 0.257014 0.999998 O\n0.999999 0.257029 0.500004 O\n0.000004 0.746734 0.999996 O\n0.999999 0.746767 0.499999 O\n0.500001 0.997704 0.999995 O\n0.500000 0.997761 0.499999 O\n0.999994 0.997671 0.249999 O\n0.999995 0.997671 0.749999 O\n0.500004 0.513613 0.999995 O\n0.500001 0.513603 0.500000 O\n0.999996 0.510037 0.249997 O\n0.999996 0.510039 0.750005 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
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"density_atomic": 0.08595110633863763,
"volume": 232.69043124590235,
"volume_molar": 7.006472652339631,
"formula_full": "Sr2 Ca2 Ti2 Mn2 O12",
"formula_reduced": "SrCaTiMnO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:36:33.463000Z",
"spacegroup": 99
},
{
"id": "mp-1520047",
"created_at": "2022-09-04T14:44:08.860622Z",
"structure_string": "K1 Pr1 Dy1 Nb1 O6\n1.0\n0.000000 -4.204151 -4.204151\n4.204151 0.000000 -4.204151\n4.204151 -4.204151 0.000000\nK Pr Dy Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Nb\n0.737886 0.262114 0.262114 O\n0.262114 0.737886 0.737886 O\n0.737886 0.262114 0.737886 O\n0.262114 0.737886 0.262114 O\n0.737886 0.737886 0.262114 O\n0.262114 0.262114 0.737886 O\n",
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"elements": [
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"Dy",
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"O"
],
"chemical_system": "Dy-K-Nb-O-Pr",
"density": 5.937626401885532,
"density_atomic": 0.06728760738425192,
"volume": 148.61577619923537,
"volume_molar": 8.94985123428453,
"formula_full": "K1 Pr1 Dy1 Nb1 O6",
"formula_reduced": "KPrDyNbO6",
"formula_anonymous": "ABCDE6",
"energy": -82.0792042,
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"energy_uncorrected": -77.9572042,
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"updated_at": "2021-11-28T01:36:34.155000Z",
"spacegroup": 216
}
]
}