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{
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"structure_string": "Pr3 Ni36 Ge16\n1.0\n8.326933 0.000000 0.000000\n0.000000 8.326933 0.000000\n0.000000 0.000000 11.112224\nPr Ni Ge\n3 36 16\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.315428 0.819229 0.131328 Ni\n0.817344 0.317613 0.631044 Ni\n0.684572 0.180771 0.131328 Ni\n0.182656 0.682387 0.631044 Ni\n0.180771 0.315428 0.131328 Ni\n0.682387 0.817344 0.631044 Ni\n0.819229 0.684572 0.131328 Ni\n0.317613 0.182656 0.631044 Ni\n0.180771 0.684572 0.868672 Ni\n0.682387 0.182656 0.368956 Ni\n0.819229 0.315428 0.868672 Ni\n0.317613 0.817344 0.368956 Ni\n0.315428 0.180771 0.868672 Ni\n0.817344 0.682387 0.368956 Ni\n0.684572 0.819229 0.868672 Ni\n0.182656 0.317613 0.368956 Ni\n0.000000 0.500000 0.250170 Ni\n0.500000 0.000000 0.749830 Ni\n0.500000 0.000000 0.250170 Ni\n0.000000 0.500000 0.749830 Ni\n0.112037 0.614987 0.070310 Ni\n0.613061 0.115301 0.570973 Ni\n0.887963 0.385013 0.070310 Ni\n0.386939 0.884699 0.570973 Ni\n0.385013 0.112037 0.070310 Ni\n0.884699 0.613061 0.570973 Ni\n0.614987 0.887963 0.070310 Ni\n0.115301 0.386939 0.570973 Ni\n0.385013 0.887963 0.929690 Ni\n0.884699 0.386939 0.429027 Ni\n0.614987 0.112037 0.929690 Ni\n0.115301 0.613061 0.429027 Ni\n0.112037 0.385013 0.929690 Ni\n0.613061 0.884699 0.429027 Ni\n0.887963 0.614987 0.929690 Ni\n0.386939 0.115301 0.429027 Ni\n0.555047 0.715559 0.245145 Ge\n0.056011 0.217724 0.749170 Ge\n0.444953 0.284441 0.245145 Ge\n0.943989 0.782276 0.749170 Ge\n0.943989 0.217724 0.250830 Ge\n0.444953 0.715559 0.754855 Ge\n0.555047 0.284441 0.754855 Ge\n0.056011 0.782276 0.250830 Ge\n0.715559 0.444953 0.245145 Ge\n0.217724 0.943989 0.749170 Ge\n0.782276 0.056011 0.749170 Ge\n0.284441 0.555047 0.245145 Ge\n0.715559 0.555047 0.754855 Ge\n0.217724 0.056011 0.250830 Ge\n0.782276 0.943989 0.250830 Ge\n0.284441 0.444953 0.754855 Ge\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Pr",
"density": 7.969592385355383,
"density_atomic": 0.07138246838476876,
"volume": 770.4973117984196,
"volume_molar": 8.436442303366713,
"formula_full": "Pr3 Ni36 Ge16",
"formula_reduced": "Pr3(Ni9Ge4)4",
"formula_anonymous": "A3B16C36",
"energy": -302.9006575,
"energy_per_atom": -5.507284681818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.9006575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0372011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.849000Z",
"spacegroup": 89
},
{
"id": "mp-1219964",
"created_at": "2022-09-04T14:41:26.153449Z",
"structure_string": "Pr2 Mg1 Ni9\n1.0\n-2.496230 -4.323597 0.000000\n4.992459 0.000000 0.000000\n0.000000 -2.882398 8.053822\nPr Mg Ni\n2 1 9\ndirect\n0.991032 0.995516 0.013452 Pr\n0.286221 0.143111 0.570668 Pr\n0.722278 0.861139 0.416583 Mg\n0.664111 0.582910 0.752979 Ni\n0.165819 0.582910 0.752979 Ni\n0.664111 0.081201 0.752979 Ni\n0.333733 0.417620 0.248646 Ni\n0.835241 0.417620 0.248646 Ni\n0.333733 0.916113 0.248646 Ni\n0.002001 0.501001 0.496998 Ni\n0.666686 0.333343 0.999971 Ni\n0.335033 0.667516 0.997451 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Pr",
"density": 7.969687648435172,
"density_atomic": 0.06902708050968723,
"volume": 173.8448144031809,
"volume_molar": 8.72431618943359,
"formula_full": "Pr2 Mg1 Ni9",
"formula_reduced": "Pr2MgNi9",
"formula_anonymous": "AB2C9",
"energy": -66.54822045,
"energy_per_atom": -5.5456850375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.54822045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.795336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.528000Z",
"spacegroup": 160
}
]
}