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{
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{
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{
"id": "mp-980196",
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{
"id": "mp-33618",
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{
"id": "mp-768573",
"created_at": "2022-09-04T14:48:13.671380Z",
"structure_string": "Lu6 Al2 O12\n1.0\n4.330383 -5.433725 0.000000\n4.330383 5.433725 0.000000\n0.000000 0.000000 5.275331\nLu Al O\n6 2 12\ndirect\n0.087301 0.298863 0.475818 Lu\n0.298863 0.087301 0.975818 Lu\n0.601485 0.398515 0.427633 Lu\n0.398515 0.601485 0.927633 Lu\n0.912699 0.701137 0.975818 Lu\n0.701137 0.912699 0.475818 Lu\n0.805104 0.194896 0.012371 Al\n0.194896 0.805104 0.512371 Al\n0.321709 0.356526 0.201747 O\n0.356526 0.321709 0.701747 O\n0.579792 0.108558 0.182129 O\n0.108558 0.579792 0.682129 O\n0.956242 0.043758 0.148147 O\n0.786476 0.213524 0.677820 O\n0.213524 0.786476 0.177820 O\n0.043758 0.956242 0.648147 O\n0.891442 0.420208 0.182129 O\n0.420208 0.891442 0.682129 O\n0.643474 0.678291 0.201747 O\n0.678291 0.643474 0.701747 O\n",
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"formula_full": "Lu6 Al2 O12",
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{
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"structure_string": "La2 Ag1 Os1\n1.0\n-5.470336 5.942797 8.642331\n5.470336 -5.942797 8.642331\n5.470336 5.942797 -8.642331\nLa Ag Os\n2 1 1\ndirect\n0.000000 0.280699 0.280699 La\n0.000000 0.719301 0.719301 La\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Os\n",
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"formula_full": "La2 Ag1 Os1",
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{
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"structure_string": "Li2 V2 O1 F5\n1.0\n5.326762 -0.011442 0.019612\n-2.647481 1.483450 4.738528\n2.673392 -4.462114 0.015595\nLi V O F\n2 2 1 5\ndirect\n0.344927 0.112618 0.369099 Li\n0.891952 0.581806 0.850818 Li\n0.146657 0.446383 0.169813 V\n0.664723 0.970135 0.641450 V\n0.042491 0.247752 0.428706 O\n0.557038 0.712315 0.236336 F\n0.260607 0.728642 0.938577 F\n0.752363 0.240807 0.062426 F\n0.398877 0.222087 0.756675 F\n0.940364 0.737456 0.546099 F\n",
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{
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671923 -2.895856 0.000000\n1.671923 2.895856 0.000000\n0.000000 0.000000 38.051673\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.044029 Te\n0.333333 0.666667 0.143805 Te\n0.000000 0.000000 0.093893 Mo\n0.333333 0.666667 0.281797 Mo\n0.000000 0.000000 0.469664 W\n0.333333 0.666667 0.657551 W\n0.000000 0.000000 0.701552 Se\n0.333333 0.666667 0.425633 Se\n0.333333 0.666667 0.513700 Se\n0.000000 0.000000 0.613528 Se\n0.000000 0.000000 0.321649 S\n0.000000 0.000000 0.241950 S\n",
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{
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{
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"updated_at": "2021-11-28T01:38:48.733000Z",
"spacegroup": 62
},
{
"id": "mp-781009",
"created_at": "2022-09-04T14:48:13.692097Z",
"structure_string": "Li12 Cr4 P8 O32\n1.0\n8.686576 0.000000 0.000000\n3.401634 8.039211 0.000000\n0.360595 0.290106 9.107169\nLi Cr P O\n12 4 8 32\ndirect\n0.134422 0.359058 0.206663 Li\n0.375324 0.130004 0.700886 Li\n0.844942 0.040677 0.550335 Li\n0.416377 0.567342 0.241646 Li\n0.894591 0.084595 0.236464 Li\n0.564611 0.435826 0.749328 Li\n0.109810 0.894106 0.770227 Li\n0.157059 0.966778 0.456708 Li\n0.963074 0.147152 0.963598 Li\n0.603469 0.871215 0.325938 Li\n0.863179 0.622472 0.776268 Li\n0.897242 0.733718 0.100903 Li\n0.513657 0.230708 0.087952 Cr\n0.233027 0.509856 0.588508 Cr\n0.769096 0.491846 0.407666 Cr\n0.489342 0.769213 0.911834 Cr\n0.287415 0.013564 0.074913 P\n0.014564 0.289739 0.571491 P\n0.571466 0.240988 0.430065 P\n0.237893 0.572547 0.928655 P\n0.759616 0.432466 0.071087 P\n0.431185 0.763121 0.570448 P\n0.990773 0.714946 0.422225 P\n0.715733 0.989864 0.918001 P\n0.112483 0.030862 0.126475 O\n0.021893 0.115000 0.614951 O\n0.324236 0.159087 0.135739 O\n0.164806 0.315080 0.634846 O\n0.628168 0.052948 0.448350 O\n0.048889 0.625765 0.940815 O\n0.707681 0.983192 0.092801 O\n0.985567 0.681326 0.592570 O\n0.160722 0.575619 0.373088 O\n0.562532 0.153529 0.877924 O\n0.334744 0.465445 0.062792 O\n0.465554 0.336275 0.563245 O\n0.472953 0.316694 0.289952 O\n0.316043 0.469478 0.791194 O\n0.736354 0.273648 0.424083 O\n0.274743 0.733218 0.916723 O\n0.735138 0.263656 0.075374 O\n0.268258 0.727063 0.577738 O\n0.674820 0.530876 0.208569 O\n0.533270 0.686871 0.708491 O\n0.540624 0.673736 0.436351 O\n0.662944 0.534950 0.936140 O\n0.430033 0.844341 0.123646 O\n0.846065 0.432421 0.621341 O\n0.011750 0.320208 0.399331 O\n0.309420 0.010669 0.901714 O\n0.946653 0.387638 0.060874 O\n0.372354 0.951145 0.550715 O\n0.845891 0.688990 0.343719 O\n0.690591 0.834176 0.867019 O\n0.981363 0.892122 0.386441 O\n0.879770 0.994795 0.856409 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.744264134740646,
"density_atomic": 0.08805268025097322,
"volume": 635.9829120520275,
"volume_molar": 6.839247530950018,
"formula_full": "Li12 Cr4 P8 O32",
"formula_reduced": "Li3Cr(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -409.84153376,
"energy_per_atom": -7.318598817142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.86153376,
"band_gap": 2.8064,
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"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.842000Z",
"spacegroup": 1
},
{
"id": "mp-1189700",
"created_at": "2022-09-04T14:48:13.698367Z",
"structure_string": "Pr4 Mg7 Ge6\n1.0\n2.226954 8.379770 0.000000\n-2.226954 8.379770 0.000000\n0.000000 6.767829 10.647340\nPr Mg Ge\n4 7 6\ndirect\n0.266373 0.266373 0.613195 Pr\n0.733627 0.733627 0.386805 Pr\n0.370294 0.370294 0.839615 Pr\n0.629706 0.629706 0.160385 Pr\n0.039540 0.039540 0.861447 Mg\n0.960460 0.960460 0.138553 Mg\n0.061884 0.061884 0.603951 Mg\n0.938116 0.938116 0.396049 Mg\n0.689582 0.689582 0.846172 Mg\n0.310418 0.310418 0.153828 Mg\n0.500000 0.500000 0.500000 Mg\n0.120096 0.120096 0.348730 Ge\n0.879904 0.879904 0.651270 Ge\n0.149461 0.149461 0.975449 Ge\n0.850539 0.850539 0.024551 Ge\n0.608580 0.608580 0.688785 Ge\n0.391420 0.391420 0.311215 Ge\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Ge"
],
"chemical_system": "Ge-Mg-Pr",
"density": 4.887357109445009,
"density_atomic": 0.04277937724903233,
"volume": 397.3877389808086,
"volume_molar": 14.077205296709225,
"formula_full": "Pr4 Mg7 Ge6",
"formula_reduced": "Pr4Mg7Ge6",
"formula_anonymous": "A4B6C7",
"energy": -67.49027304,
"energy_per_atom": -3.9700160611764708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.49027304,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0010477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.060000Z",
"spacegroup": 12
}
]
}