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{
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{
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"formula_full": "Mg1 P4 Br12 O4",
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{
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"created_at": "2022-09-04T14:44:56.604112Z",
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{
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"created_at": "2022-09-04T14:44:03.831667Z",
"structure_string": "Pr4 Ga32 Co8\n1.0\n4.068278 0.000000 0.000000\n0.000000 12.620844 0.000000\n0.000000 0.000000 14.293648\nPr Ga Co\n4 32 8\ndirect\n0.500000 0.658141 0.819980 Pr\n0.500000 0.341859 0.180020 Pr\n0.500000 0.841859 0.319980 Pr\n0.500000 0.158141 0.680020 Pr\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.662489 0.380136 Ga\n0.000000 0.337511 0.619864 Ga\n0.000000 0.837511 0.880136 Ga\n0.000000 0.162489 0.119864 Ga\n0.000000 0.950806 0.179813 Ga\n0.000000 0.049194 0.820187 Ga\n0.000000 0.549194 0.679813 Ga\n0.000000 0.450806 0.320187 Ga\n0.000000 0.737381 0.174412 Ga\n0.000000 0.262619 0.825588 Ga\n0.000000 0.762619 0.674412 Ga\n0.000000 0.237381 0.325588 Ga\n0.000000 0.831500 0.490512 Ga\n0.000000 0.168500 0.509488 Ga\n0.000000 0.668500 0.990512 Ga\n0.000000 0.331500 0.009488 Ga\n0.000000 0.522522 0.132971 Ga\n0.000000 0.477478 0.867029 Ga\n0.000000 0.977478 0.632971 Ga\n0.000000 0.022522 0.367029 Ga\n0.500000 0.661368 0.545299 Ga\n0.500000 0.338632 0.454701 Ga\n0.500000 0.838632 0.045299 Ga\n0.500000 0.161368 0.954701 Ga\n0.500000 0.902693 0.753923 Ga\n0.500000 0.097307 0.246077 Ga\n0.500000 0.597307 0.253923 Ga\n0.500000 0.402693 0.746077 Ga\n0.500000 0.846802 0.596244 Co\n0.500000 0.153198 0.403756 Co\n0.500000 0.653198 0.096244 Co\n0.500000 0.346802 0.903756 Co\n0.500000 0.964240 0.906901 Co\n0.500000 0.035760 0.093099 Co\n0.500000 0.535760 0.406901 Co\n0.500000 0.464240 0.593099 Co\n",
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"formula_full": "Pr4 Ga32 Co8",
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{
"id": "mp-1110687",
"created_at": "2022-09-04T14:45:14.251388Z",
"structure_string": "Rb2 Pr1 Cu1 Cl6\n1.0\n0.000000 5.302572 5.302572\n5.302572 0.000000 5.302572\n5.302572 5.302572 0.000000\nRb Pr Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.759234 0.240766 0.240766 Cl\n0.240766 0.240766 0.759234 Cl\n0.240766 0.759234 0.759234 Cl\n0.240766 0.759234 0.240766 Cl\n0.759234 0.240766 0.759234 Cl\n0.759234 0.759234 0.240766 Cl\n",
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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:47:06.655652Z",
"structure_string": "Rb1 Bi1 S2\n1.0\n7.834357 -2.095226 0.000000\n7.834357 2.095226 0.000000\n7.274008 0.000000 3.585516\nRb Bi S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.733726 0.733726 0.733726 S\n0.266274 0.266274 0.266274 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Bi",
"S"
],
"chemical_system": "Bi-Rb-S",
"density": 5.058445640153108,
"density_atomic": 0.03398162150664773,
"volume": 117.71068661975096,
"volume_molar": 17.72175809450972,
"formula_full": "Rb1 Bi1 S2",
"formula_reduced": "RbBiS2",
"formula_anonymous": "ABC2",
"energy": -17.20615335,
"energy_per_atom": -4.3015383375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.20015335,
"band_gap": 1.339,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.797000Z",
"spacegroup": 166
},
{
"id": "mp-27623",
"created_at": "2022-09-04T14:45:56.499765Z",
"structure_string": "Na24 Pb4 O16\n1.0\n-5.649759 5.649759 5.649759\n5.649759 -5.649759 5.649759\n5.649759 5.649759 -5.649759\nNa Pb O\n24 4 16\ndirect\n0.467519 0.742758 0.467519 Na\n0.724761 0.724761 0.257242 Na\n0.233840 0.453574 0.453574 Na\n0.257242 0.724761 0.724761 Na\n0.780266 0.000000 0.546426 Na\n0.532481 0.000000 0.275239 Na\n0.453574 0.453574 0.233840 Na\n0.766160 0.219734 0.219734 Na\n0.546426 0.000000 0.780266 Na\n0.453574 0.233840 0.453574 Na\n0.724761 0.257242 0.724761 Na\n0.000000 0.780266 0.546426 Na\n0.742758 0.467519 0.467519 Na\n0.467519 0.467519 0.742758 Na\n0.000000 0.275239 0.532481 Na\n0.532481 0.275239 0.000000 Na\n0.275239 0.532481 0.000000 Na\n0.546426 0.780266 0.000000 Na\n0.219734 0.766160 0.219734 Na\n0.275239 0.000000 0.532481 Na\n0.219734 0.219734 0.766160 Na\n0.000000 0.546426 0.780266 Na\n0.780266 0.546426 0.000000 Na\n0.000000 0.532481 0.275239 Na\n0.000000 0.000000 0.253929 Pb\n0.000000 0.253929 0.000000 Pb\n0.746071 0.746071 0.746071 Pb\n0.253929 0.000000 0.000000 Pb\n0.000000 0.768841 0.286469 O\n0.500000 0.500000 0.000000 O\n0.000000 0.286469 0.768841 O\n0.231159 0.231159 0.517628 O\n0.713531 0.713531 0.482372 O\n0.768841 0.286469 0.000000 O\n0.768841 0.000000 0.286469 O\n0.231159 0.517628 0.231159 O\n0.000000 0.500000 0.500000 O\n0.517628 0.231159 0.231159 O\n0.482372 0.713531 0.713531 O\n0.286469 0.768841 0.000000 O\n0.286469 0.000000 0.768841 O\n0.000000 0.000000 0.000000 O\n0.713531 0.482372 0.713531 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Pb",
"O"
],
"chemical_system": "Na-O-Pb",
"density": 3.7672743906698622,
"density_atomic": 0.060996219304418224,
"volume": 721.3561840678359,
"volume_molar": 9.872973814893129,
"formula_full": "Na24 Pb4 O16",
"formula_reduced": "Na6PbO4",
"formula_anonymous": "AB4C6",
"energy": -189.2658507,
"energy_per_atom": -4.301496606818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.27385069999997,
"band_gap": 1.2382,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.880000Z",
"spacegroup": 217
}
]
}