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{
"id": "mp-1042984",
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"structure_string": "Sr2 Pr2 Tl1 Ni2 O9\n1.0\n0.000000 2.718942 15.041442\n2.693121 0.000000 15.041442\n2.693121 2.718942 0.000000\nSr Pr Tl Ni O\n2 2 1 2 9\ndirect\n0.591407 0.576244 0.423756 Sr\n0.423756 0.408593 0.591407 Sr\n0.703124 0.701515 0.298485 Pr\n0.298485 0.296876 0.703124 Pr\n0.044234 0.955766 0.044234 Tl\n0.147090 0.144527 0.855473 Ni\n0.855473 0.852910 0.147090 Ni\n0.219225 0.218273 0.781727 O\n0.781727 0.780775 0.219225 O\n0.650539 0.646131 0.853139 O\n0.149808 0.146862 0.353869 O\n0.353869 0.349461 0.149808 O\n0.853138 0.850192 0.650539 O\n0.474670 0.525330 0.474670 O\n0.069753 0.070296 0.929704 O\n0.929704 0.930247 0.069753 O\n",
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{
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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",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.0239643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.293251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.433000Z",
"spacegroup": 223
},
{
"id": "mp-1233675",
"created_at": "2022-09-04T14:46:23.624641Z",
"structure_string": "Mg1 Nb2 Te4 Cl10 O1\n1.0\n7.115448 -0.132538 0.295296\n2.303764 8.524786 1.321169\n-0.387416 -0.102910 9.361534\nMg Nb Te Cl O\n1 2 4 10 1\ndirect\n0.188206 0.343785 0.727244 Mg\n0.503918 0.660116 0.619816 Nb\n0.490861 0.370185 0.354217 Nb\n0.218584 0.905569 0.140247 Te\n0.051055 0.203616 0.004799 Te\n0.927640 0.801678 0.018053 Te\n0.812709 0.079809 0.838853 Te\n0.449689 0.182361 0.194876 Cl\n0.387906 0.483005 0.824034 Cl\n0.788914 0.197298 0.430862 Cl\n0.161028 0.514716 0.291168 Cl\n0.616003 0.522338 0.179580 Cl\n0.331629 0.199394 0.549014 Cl\n0.855081 0.474303 0.720356 Cl\n0.658417 0.795451 0.452607 Cl\n0.191527 0.801285 0.564869 Cl\n0.549208 0.803807 0.813148 Cl\n0.502807 0.496996 0.504828 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Mg",
"Nb",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-Nb-O-Te",
"density": 3.163770974018639,
"density_atomic": 0.03143293408155533,
"volume": 572.6477825231817,
"volume_molar": 19.158697512535937,
"formula_full": "Mg1 Nb2 Te4 Cl10 O1",
"formula_reduced": "MgNb2Te4Cl10O",
"formula_anonymous": "ABC2D4E10",
"energy": -83.65208838000001,
"energy_per_atom": -4.6473382433333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.82508838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0237299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.276000Z",
"spacegroup": 1
}
]
}