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"structure_string": "Pr2 Zn22\n1.0\n-5.337195 5.337195 3.427436\n5.337195 -5.337195 3.427436\n5.337195 5.337195 -3.427436\nPr Zn\n2 22\ndirect\n0.500000 0.500000 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.846393 0.430707 0.172406 Zn\n0.125000 0.875000 0.750000 Zn\n0.326013 0.153607 0.584314 Zn\n0.258301 0.430707 0.584314 Zn\n0.326013 0.741699 0.172406 Zn\n0.991699 0.319293 0.915686 Zn\n0.258301 0.673987 0.827594 Zn\n0.250000 0.750000 0.500000 Zn\n0.991699 0.076013 0.672406 Zn\n0.000000 0.000000 0.000000 Zn\n0.680707 0.008301 0.084314 Zn\n0.625000 0.875000 0.750000 Zn\n0.403607 0.319293 0.327594 Zn\n0.923987 0.008301 0.327594 Zn\n0.846393 0.673987 0.415686 Zn\n0.569293 0.741699 0.415686 Zn\n0.680707 0.596393 0.672406 Zn\n0.403607 0.076013 0.084314 Zn\n0.923987 0.596393 0.915686 Zn\n0.569293 0.153607 0.827594 Zn\n0.125000 0.875000 0.250000 Zn\n0.125000 0.375000 0.250000 Zn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Pr",
"Zn"
],
"chemical_system": "Pr-Zn",
"density": 7.3169041371357,
"density_atomic": 0.06145479232149344,
"volume": 390.53097559010297,
"volume_molar": 9.799302108932181,
"formula_full": "Pr2 Zn22",
"formula_reduced": "PrZn11",
"formula_anonymous": "AB11",
"energy": -42.58718308,
"energy_per_atom": -1.7744659616666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.58718308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.162000Z",
"spacegroup": 141
},
{
"id": "mp-29303",
"created_at": "2022-09-04T14:41:25.767437Z",
"structure_string": "Tl8 Sn10 S24\n1.0\n7.503959 0.006235 -0.021654\n-3.701798 8.798859 -2.527678\n0.013208 -0.049132 17.367803\nTl Sn S\n8 10 24\ndirect\n0.312608 0.761628 0.701983 Tl\n0.687392 0.238372 0.298017 Tl\n0.101407 0.462544 0.854664 Tl\n0.898593 0.537456 0.145336 Tl\n0.417406 0.152875 0.612654 Tl\n0.582594 0.847125 0.387346 Tl\n0.624624 0.517411 0.856832 Tl\n0.375376 0.482589 0.143168 Tl\n0.683147 0.574369 0.582497 Sn\n0.316853 0.425631 0.417503 Sn\n0.017771 0.323590 0.597244 Sn\n0.982229 0.676410 0.402756 Sn\n0.884462 0.031798 0.729986 Sn\n0.115538 0.968202 0.270014 Sn\n0.687589 0.127358 0.947510 Sn\n0.312411 0.872642 0.052490 Sn\n0.184713 0.119321 0.942123 Sn\n0.815287 0.880679 0.057877 Sn\n0.471583 0.676086 0.521906 S\n0.528417 0.323914 0.478094 S\n0.012132 0.707556 0.545553 S\n0.987868 0.292444 0.454447 S\n0.730512 0.762640 0.721501 S\n0.269488 0.237360 0.278499 S\n0.330362 0.443291 0.672821 S\n0.669638 0.556709 0.327179 S\n0.881979 0.051497 0.592704 S\n0.118021 0.948503 0.407296 S\n0.810437 0.439525 0.670682 S\n0.189563 0.560475 0.329318 S\n0.210461 0.152304 0.798137 S\n0.789539 0.847696 0.201863 S\n0.337429 0.914260 0.908014 S\n0.662571 0.085740 0.091986 S\n0.693425 0.163802 0.803253 S\n0.306575 0.836198 0.196747 S\n0.961895 0.679608 0.007984 S\n0.038105 0.320392 0.992016 S\n0.469958 0.678771 0.016852 S\n0.530042 0.321229 0.983148 S\n0.170354 0.082022 0.087592 S\n0.829646 0.917978 0.912408 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"S"
],
"chemical_system": "S-Sn-Tl",
"density": 5.2034625876571665,
"density_atomic": 0.03664286161746513,
"volume": 1146.1986904423832,
"volume_molar": 16.434690125646902,
"formula_full": "Tl8 Sn10 S24",
"formula_reduced": "Tl4Sn5S12",
"formula_anonymous": "A4B5C12",
"energy": -186.14799943,
"energy_per_atom": -4.43209522452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.07599943,
"band_gap": 1.2765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.017000Z",
"spacegroup": 2
},
{
"id": "mp-28111",
"created_at": "2022-09-04T14:41:27.304367Z",
"structure_string": "K6 N2 O6\n1.0\n-3.661126 3.661126 5.268745\n3.661126 -3.661126 5.268745\n3.661126 3.661126 -5.268745\nK N O\n6 2 6\ndirect\n0.297139 0.797139 0.116623 K\n0.180516 0.297139 0.500000 K\n0.797139 0.680516 0.500000 K\n0.680516 0.180516 0.883377 K\n0.246173 0.246173 0.000000 K\n0.746173 0.746173 0.000000 K\n0.713037 0.213037 0.500000 N\n0.213037 0.713037 0.500000 N\n0.173977 0.883059 0.500000 O\n0.383059 0.673977 0.500000 O\n0.500098 0.500098 0.000000 O\n0.000098 0.000098 0.000000 O\n0.673977 0.173977 0.290918 O\n0.883059 0.383059 0.709082 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"N",
"O"
],
"chemical_system": "K-N-O",
"density": 2.107960049500774,
"density_atomic": 0.049560024591527745,
"volume": 282.48573553761497,
"volume_molar": 12.151206157854656,
"formula_full": "K6 N2 O6",
"formula_reduced": "K3NO3",
"formula_anonymous": "AB3C3",
"energy": -71.10689324,
"energy_per_atom": -5.079063802857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.98489324,
"band_gap": 0.2174,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.754000Z",
"spacegroup": 108
}
]
}