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{
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{
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"structure_string": "In3 Bi1\n1.0\n4.926313 0.000000 0.000000\n0.000000 4.926313 0.000000\n0.000000 0.000000 4.926313\nIn Bi\n3 1\ndirect\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Bi\n",
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{
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"created_at": "2022-09-04T14:41:13.393331Z",
"structure_string": "Pr4 Cd2 Ni4\n1.0\n7.555638 0.000000 0.000000\n0.000000 7.555638 0.000000\n0.000000 0.000000 3.871917\nPr Cd Ni\n4 2 4\ndirect\n0.322355 0.822355 0.500000 Pr\n0.822355 0.677645 0.500000 Pr\n0.177645 0.322355 0.500000 Pr\n0.677645 0.177645 0.500000 Pr\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.383934 0.116066 0.000000 Ni\n0.883934 0.383934 0.000000 Ni\n0.116066 0.616066 0.000000 Ni\n0.616066 0.883934 0.000000 Ni\n",
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{
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{
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{
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"structure_string": "Zr10 Zn2 Sb6\n1.0\n4.334989 -7.508422 0.000000\n4.334989 7.508422 0.000000\n0.000000 0.000000 5.885084\nZr Zn Sb\n10 2 6\ndirect\n0.269084 0.269084 0.750000 Zr\n0.269084 0.000000 0.250000 Zr\n0.730916 0.000000 0.750000 Zr\n0.000000 0.730916 0.750000 Zr\n0.000000 0.269084 0.250000 Zr\n0.730916 0.730916 0.250000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.385332 0.750000 Sb\n0.000000 0.614668 0.250000 Sb\n0.385332 0.385332 0.250000 Sb\n0.385332 0.000000 0.750000 Sb\n0.614668 0.614668 0.750000 Sb\n0.614668 0.000000 0.250000 Sb\n",
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"structure_string": "Pr8 Fe8 Sb24\n1.0\n6.183377 0.000000 0.000000\n0.000000 12.186885 0.000000\n0.000000 0.000000 12.888024\nPr Fe Sb\n8 8 24\ndirect\n0.250000 0.500000 0.702758 Pr\n0.750000 0.000000 0.297242 Pr\n0.750000 0.500000 0.297242 Pr\n0.250000 0.000000 0.702758 Pr\n0.223529 0.250000 0.303376 Pr\n0.776471 0.750000 0.696624 Pr\n0.276471 0.750000 0.303376 Pr\n0.723529 0.250000 0.696624 Pr\n0.463068 0.361918 0.098925 Fe\n0.536932 0.861918 0.901075 Fe\n0.036932 0.638082 0.098925 Fe\n0.963068 0.138082 0.901075 Fe\n0.536932 0.638082 0.901075 Fe\n0.463068 0.138082 0.098925 Fe\n0.963068 0.361918 0.901075 Fe\n0.036932 0.861918 0.098925 Fe\n0.250000 0.500000 0.972211 Sb\n0.750000 0.000000 0.027789 Sb\n0.750000 0.500000 0.027789 Sb\n0.250000 0.000000 0.972211 Sb\n0.232496 0.250000 0.787570 Sb\n0.767504 0.750000 0.212430 Sb\n0.267504 0.750000 0.787570 Sb\n0.732496 0.250000 0.212430 Sb\n0.986946 0.376144 0.502705 Sb\n0.013054 0.876144 0.497295 Sb\n0.513054 0.623856 0.502705 Sb\n0.486946 0.123856 0.497295 Sb\n0.013054 0.623856 0.497295 Sb\n0.986946 0.123856 0.502705 Sb\n0.486946 0.376144 0.497295 Sb\n0.513054 0.876144 0.502705 Sb\n0.250000 0.500000 0.215302 Sb\n0.750000 0.000000 0.784698 Sb\n0.750000 0.500000 0.784698 Sb\n0.250000 0.000000 0.215302 Sb\n0.613435 0.250000 0.943452 Sb\n0.386565 0.750000 0.056548 Sb\n0.886565 0.750000 0.943452 Sb\n0.113435 0.250000 0.056548 Sb\n",
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{
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"created_at": "2022-09-04T14:40:05.633167Z",
"structure_string": "Ce1 Si2 Ru1 Rh1\n1.0\n-2.083133 2.083133 4.980746\n2.083133 -2.083133 4.980746\n2.083133 2.083133 -4.980746\nCe Si Ru Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.627684 0.627684 0.000000 Si\n0.372316 0.372316 0.000000 Si\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Ce",
"Si",
"Ru",
"Rh"
],
"chemical_system": "Ce-Rh-Ru-Si",
"density": 7.687862676036608,
"density_atomic": 0.05783378557152134,
"volume": 86.45465536432242,
"volume_molar": 10.412842079224774,
"formula_full": "Ce1 Si2 Ru1 Rh1",
"formula_reduced": "CeSi2RuRh",
"formula_anonymous": "ABCD2",
"energy": -38.23385291,
"energy_per_atom": -7.646770582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.37585291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6769075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.640000Z",
"spacegroup": 119
},
{
"id": "mp-1216335",
"created_at": "2022-09-04T14:46:32.632828Z",
"structure_string": "Y4 Er4 Fe56 B4\n1.0\n8.723555 0.000000 0.000000\n0.000000 8.723555 0.000000\n0.000000 0.000000 11.907149\nY Er Fe B\n4 4 56 4\ndirect\n0.232428 0.767572 0.500000 Y\n0.767572 0.232428 0.500000 Y\n0.267572 0.267572 0.000000 Y\n0.732428 0.732428 0.000000 Y\n0.643784 0.643784 0.500000 Er\n0.356216 0.356216 0.500000 Er\n0.856216 0.143784 0.000000 Er\n0.143784 0.856216 0.000000 Er\n0.933084 0.725188 0.373179 Fe\n0.066916 0.274812 0.373179 Fe\n0.566916 0.225188 0.873179 Fe\n0.433084 0.774812 0.873179 Fe\n0.066916 0.274812 0.626821 Fe\n0.933084 0.725188 0.626821 Fe\n0.433084 0.774812 0.126821 Fe\n0.566916 0.225188 0.126821 Fe\n0.725188 0.933084 0.373179 Fe\n0.274812 0.066916 0.373179 Fe\n0.225188 0.566916 0.873179 Fe\n0.774812 0.433084 0.873179 Fe\n0.274812 0.066916 0.626821 Fe\n0.725188 0.933084 0.626821 Fe\n0.774812 0.433084 0.126821 Fe\n0.225188 0.566916 0.126821 Fe\n0.141029 0.536351 0.325377 Fe\n0.858971 0.463649 0.325377 Fe\n0.358971 0.036351 0.825377 Fe\n0.641029 0.963649 0.825377 Fe\n0.858971 0.463649 0.674623 Fe\n0.141029 0.536351 0.674623 Fe\n0.641029 0.963649 0.174623 Fe\n0.358971 0.036351 0.174623 Fe\n0.536351 0.141029 0.325377 Fe\n0.463649 0.858971 0.325377 Fe\n0.036351 0.358971 0.825377 Fe\n0.963649 0.641029 0.825377 Fe\n0.463649 0.858971 0.674623 Fe\n0.536351 0.141029 0.674623 Fe\n0.963649 0.641029 0.174623 Fe\n0.036351 0.358971 0.174623 Fe\n0.182706 0.817294 0.253513 Fe\n0.817294 0.182706 0.253513 Fe\n0.317294 0.317294 0.753513 Fe\n0.682706 0.682706 0.753513 Fe\n0.817294 0.182706 0.746487 Fe\n0.182706 0.817294 0.746487 Fe\n0.682706 0.682706 0.246487 Fe\n0.317294 0.317294 0.246487 Fe\n0.402945 0.597055 0.301243 Fe\n0.597055 0.402945 0.301243 Fe\n0.097055 0.097055 0.801243 Fe\n0.902945 0.902945 0.801243 Fe\n0.597055 0.402945 0.698757 Fe\n0.402945 0.597055 0.698757 Fe\n0.902945 0.902945 0.198757 Fe\n0.097055 0.097055 0.198757 Fe\n0.500000 0.500000 0.117563 Fe\n0.000000 0.000000 0.617563 Fe\n0.500000 0.500000 0.882437 Fe\n0.000000 0.000000 0.382437 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.876577 0.876577 0.500000 B\n0.123423 0.123423 0.500000 B\n0.623423 0.376577 0.000000 B\n0.376577 0.623423 0.000000 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Y",
"Er",
"Fe",
"B"
],
"chemical_system": "B-Er-Fe-Y",
"density": 7.687929544147467,
"density_atomic": 0.07504367905889442,
"volume": 906.1389427167273,
"volume_molar": 8.024847442878983,
"formula_full": "Y4 Er4 Fe56 B4",
"formula_reduced": "YErFe14B",
"formula_anonymous": "ABCD14",
"energy": -552.73019226,
"energy_per_atom": -8.128385180294117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.73019226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 124.4267668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.368000Z",
"spacegroup": 136
}
]
}