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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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{
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{
"id": "mp-1198904",
"created_at": "2022-09-04T14:46:22.453805Z",
"structure_string": "Ca8 Mg26 Zn58\n1.0\n15.009779 0.000000 0.000000\n-7.504890 12.998850 0.000000\n0.000000 0.000000 8.542531\nCa Mg Zn\n8 26 58\ndirect\n0.456587 0.543413 0.250000 Ca\n0.456587 0.913175 0.250000 Ca\n0.086825 0.543413 0.250000 Ca\n0.543413 0.456587 0.750000 Ca\n0.543413 0.086825 0.750000 Ca\n0.913175 0.456587 0.750000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.120451 0.879549 0.933339 Mg\n0.120451 0.240901 0.933339 Mg\n0.759099 0.879549 0.933339 Mg\n0.879549 0.120451 0.066661 Mg\n0.879549 0.759099 0.066661 Mg\n0.240901 0.120451 0.066661 Mg\n0.879549 0.120451 0.433339 Mg\n0.879549 0.759099 0.433339 Mg\n0.240901 0.120451 0.433339 Mg\n0.120451 0.879549 0.566661 Mg\n0.120451 0.240901 0.566661 Mg\n0.759099 0.879549 0.566661 Mg\n0.231193 0.768807 0.452450 Mg\n0.231193 0.462385 0.452450 Mg\n0.537615 0.768807 0.452450 Mg\n0.768807 0.231193 0.547550 Mg\n0.768807 0.537615 0.547550 Mg\n0.462385 0.231193 0.547550 Mg\n0.768807 0.231193 0.952450 Mg\n0.768807 0.537615 0.952450 Mg\n0.462385 0.231193 0.952450 Mg\n0.231193 0.768807 0.047550 Mg\n0.231193 0.462385 0.047550 Mg\n0.537615 0.768807 0.047550 Mg\n0.333333 0.666667 0.750000 Mg\n0.666667 0.333333 0.250000 Mg\n0.567745 0.432255 0.407805 Zn\n0.567745 0.135491 0.407805 Zn\n0.864509 0.432255 0.407805 Zn\n0.432255 0.567745 0.592195 Zn\n0.432255 0.864509 0.592195 Zn\n0.135491 0.567745 0.592195 Zn\n0.432255 0.567745 0.907805 Zn\n0.432255 0.864509 0.907805 Zn\n0.135491 0.567745 0.907805 Zn\n0.567745 0.432255 0.092195 Zn\n0.567745 0.135491 0.092195 Zn\n0.864509 0.432255 0.092195 Zn\n0.065851 0.756726 0.250000 Zn\n0.243274 0.309124 0.250000 Zn\n0.690876 0.934149 0.250000 Zn\n0.243274 0.934149 0.250000 Zn\n0.690876 0.756726 0.250000 Zn\n0.065851 0.309124 0.250000 Zn\n0.934149 0.243274 0.750000 Zn\n0.756726 0.690876 0.750000 Zn\n0.309124 0.065851 0.750000 Zn\n0.756726 0.065851 0.750000 Zn\n0.309124 0.243274 0.750000 Zn\n0.934149 0.690876 0.750000 Zn\n0.409285 0.290242 0.250000 Zn\n0.709758 0.119043 0.250000 Zn\n0.880957 0.590715 0.250000 Zn\n0.709758 0.590715 0.250000 Zn\n0.880957 0.290242 0.250000 Zn\n0.409285 0.119043 0.250000 Zn\n0.590715 0.709758 0.750000 Zn\n0.290242 0.880957 0.750000 Zn\n0.119043 0.409285 0.750000 Zn\n0.290242 0.409285 0.750000 Zn\n0.119043 0.709758 0.750000 Zn\n0.590715 0.880957 0.750000 Zn\n0.364277 0.364277 0.500000 Zn\n0.635723 0.000000 0.500000 Zn\n0.000000 0.635723 0.500000 Zn\n0.635723 0.635723 0.500000 Zn\n0.000000 0.364277 0.500000 Zn\n0.364277 0.000000 0.500000 Zn\n0.635723 0.635723 0.000000 Zn\n0.364277 0.000000 0.000000 Zn\n0.000000 0.364277 0.000000 Zn\n0.364277 0.364277 0.000000 Zn\n0.000000 0.635723 0.000000 Zn\n0.635723 0.000000 0.000000 Zn\n0.333333 0.666667 0.402432 Zn\n0.666667 0.333333 0.597568 Zn\n0.666667 0.333333 0.902432 Zn\n0.333333 0.666667 0.097568 Zn\n0.069310 0.930690 0.250000 Zn\n0.069310 0.138620 0.250000 Zn\n0.861380 0.930690 0.250000 Zn\n0.930690 0.069310 0.750000 Zn\n0.930690 0.861380 0.750000 Zn\n0.138620 0.069310 0.750000 Zn\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 4.728640451255326,
"density_atomic": 0.055197833707673026,
"volume": 1666.7320766106645,
"volume_molar": 10.91010345060492,
"formula_full": "Ca8 Mg26 Zn58",
"formula_reduced": "Ca4Mg13Zn29",
"formula_anonymous": "A4B13C29",
"energy": -145.11675287,
"energy_per_atom": -1.5773560094565218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.11675287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1591976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.470000Z",
"spacegroup": 194
}
]
}