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{
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{
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{
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{
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"structure_string": "Li2 Mn2 P4 O14\n1.0\n8.352723 0.000000 0.000000\n0.000000 4.808785 0.000000\n0.000000 2.352572 6.717084\nLi Mn P O\n2 2 4 14\ndirect\n0.881698 0.817926 0.180484 Li\n0.381698 0.182074 0.819516 Li\n0.743228 0.211112 0.773528 Mn\n0.243228 0.788888 0.226472 Mn\n0.953933 0.788789 0.594278 P\n0.563183 0.599849 0.012454 P\n0.063183 0.400151 0.987546 P\n0.453933 0.211211 0.405722 P\n0.569008 0.389102 0.889822 O\n0.536837 0.137307 0.605517 O\n0.584604 0.399954 0.243970 O\n0.708590 0.808944 0.977876 O\n0.914355 0.065991 0.646772 O\n0.414355 0.934009 0.353228 O\n0.403046 0.757131 0.988142 O\n0.208590 0.191056 0.022124 O\n0.069008 0.610898 0.110178 O\n0.903046 0.242869 0.011858 O\n0.802617 0.602040 0.601889 O\n0.302617 0.397960 0.398111 O\n0.084604 0.600046 0.756030 O\n0.036837 0.862693 0.394483 O\n",
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{
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{
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"structure_string": "Ca1 Zn1 O2\n1.0\n1.784066 -3.090092 0.000000\n1.784066 3.090092 0.000000\n0.000000 0.000000 5.481171\nCa Zn O\n1 1 2\ndirect\n0.333333 0.666667 0.506053 Ca\n0.666667 0.333333 0.991576 Zn\n0.333333 0.666667 0.084348 O\n0.666667 0.333333 0.632023 O\n",
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{
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"structure_string": "K1 La1 Hf1 Sn1 O6\n1.0\n0.000000 -4.113485 -4.113485\n4.113485 0.000000 -4.113485\n4.113485 -4.113485 0.000000\nK La Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749966 0.250034 0.250034 O\n0.250034 0.749966 0.749966 O\n0.749966 0.250034 0.749966 O\n0.250034 0.749966 0.250034 O\n0.749966 0.749966 0.250034 O\n0.250034 0.250034 0.749966 O\n",
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{
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{
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{
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"structure_string": "Li1 Mg14 Ga1 O16\n1.0\n8.498522 0.000000 0.000000\n0.000000 8.498522 0.000000\n0.000000 0.000000 4.245078\nLi Mg Ga O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.242484 0.500000 Mg\n0.000000 0.757516 0.500000 Mg\n0.500000 0.245967 0.500000 Mg\n0.500000 0.754033 0.500000 Mg\n0.242484 0.000000 0.500000 Mg\n0.245967 0.500000 0.500000 Mg\n0.757516 0.000000 0.500000 Mg\n0.754033 0.500000 0.500000 Mg\n0.243144 0.243144 0.000000 Mg\n0.243144 0.756856 0.000000 Mg\n0.756856 0.243144 0.000000 Mg\n0.756856 0.756856 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.260188 0.000000 0.000000 O\n0.262282 0.500000 0.000000 O\n0.739812 0.000000 0.000000 O\n0.737718 0.500000 0.000000 O\n0.251847 0.251847 0.500000 O\n0.251847 0.748153 0.500000 O\n0.748153 0.251847 0.500000 O\n0.748153 0.748153 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.260188 0.000000 O\n0.000000 0.739812 0.000000 O\n0.500000 0.262282 0.000000 O\n0.500000 0.737718 0.000000 O\n",
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{
"id": "mp-1221449",
"created_at": "2022-09-04T14:43:14.215037Z",
"structure_string": "Na4 Ca4 Si6 O18\n1.0\n5.426712 -5.313290 0.000000\n5.426712 5.313290 0.000000\n0.224474 0.000000 7.591433\nNa Ca Si O\n4 4 6 18\ndirect\n0.485432 0.485432 0.018586 Na\n0.018586 0.485432 0.485432 Na\n0.485432 0.018586 0.485432 Na\n0.754585 0.754585 0.754585 Na\n0.011693 0.011693 0.466571 Ca\n0.466571 0.011693 0.011693 Ca\n0.011693 0.466571 0.011693 Ca\n0.997762 0.997762 0.997762 Ca\n0.719403 0.719403 0.259386 Si\n0.259386 0.719403 0.719403 Si\n0.719403 0.259386 0.719403 Si\n0.284063 0.284063 0.738342 Si\n0.738342 0.284063 0.284063 Si\n0.284063 0.738342 0.284063 Si\n0.796633 0.796633 0.436993 O\n0.436993 0.796633 0.796633 O\n0.796633 0.436993 0.796633 O\n0.206637 0.206637 0.562612 O\n0.562612 0.206637 0.206637 O\n0.206637 0.562612 0.206637 O\n0.791859 0.791859 0.072428 O\n0.072428 0.791859 0.791859 O\n0.791859 0.072428 0.791859 O\n0.209538 0.209538 0.926096 O\n0.926096 0.209538 0.209538 O\n0.209538 0.926096 0.209538 O\n0.250104 0.751898 0.500860 O\n0.500860 0.250104 0.751898 O\n0.751898 0.500860 0.250104 O\n0.500860 0.751898 0.250104 O\n0.250104 0.500860 0.751898 O\n0.751898 0.250104 0.500860 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Si",
"density": 2.688452570821979,
"density_atomic": 0.0730963893196677,
"volume": 437.77812143437717,
"volume_molar": 8.23862959039435,
"formula_full": "Na4 Ca4 Si6 O18",
"formula_reduced": "Na2Ca2(SiO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -234.85390509,
"energy_per_atom": -7.3391845340625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.48790509,
"band_gap": 4.2399,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.739000Z",
"spacegroup": 160
}
]
}