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{
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{
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{
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"structure_string": "Nd2 Ge4\n1.0\n-2.135183 2.135183 7.745457\n2.135183 -2.135183 7.745457\n2.135183 2.135183 -7.745457\nNd Ge\n2 4\ndirect\n0.750000 0.250000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.167343 0.667343 0.500000 Ge\n0.582657 0.582657 0.000000 Ge\n0.332657 0.832657 0.500000 Ge\n0.417343 0.417343 0.000000 Ge\n",
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{
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{
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"id": "mp-1019568",
"created_at": "2022-09-04T14:46:23.564049Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n5.330499 0.000000 0.000000\n-0.037142 8.738753 0.000000\n-2.594953 -0.028562 9.361553\nCa Al Si O\n4 8 4 24\ndirect\n0.243253 0.309592 0.996239 Ca\n0.757301 0.813827 0.513163 Ca\n0.743731 0.687486 0.996474 Ca\n0.257361 0.188482 0.513551 Ca\n0.920536 0.096857 0.712224 Al\n0.573552 0.402721 0.782815 Al\n0.419249 0.901647 0.710687 Al\n0.924953 0.401569 0.215104 Al\n0.249750 0.909850 0.997626 Al\n0.764111 0.407197 0.504405 Al\n0.747260 0.093530 0.995333 Al\n0.261523 0.588837 0.501501 Al\n0.424820 0.596617 0.208225 Si\n0.567878 0.094523 0.285504 Si\n0.076647 0.596377 0.790887 Si\n0.067915 0.902410 0.286996 Si\n0.019736 0.072838 0.902652 O\n0.956690 0.274742 0.636623 O\n0.609053 0.024972 0.635482 O\n0.517786 0.585056 0.385195 O\n0.444279 0.764049 0.136612 O\n0.131659 0.524650 0.145589 O\n0.479432 0.081410 0.110959 O\n0.571919 0.258139 0.363242 O\n0.856103 0.010601 0.344822 O\n0.987320 0.588950 0.613340 O\n0.060314 0.762023 0.866304 O\n0.367692 0.524336 0.853324 O\n0.987205 0.906852 0.112014 O\n0.064458 0.742617 0.369246 O\n0.356758 0.988226 0.346455 O\n0.488073 0.418494 0.594069 O\n0.552246 0.232332 0.870786 O\n0.882184 0.487198 0.855626 O\n0.520167 0.918406 0.903256 O\n0.455455 0.726042 0.630201 O\n0.109416 0.975538 0.635768 O\n0.021004 0.427469 0.402872 O\n0.945005 0.227667 0.131729 O\n0.616205 0.485869 0.143100 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.3223491783143495,
"density_atomic": 0.09172648690856752,
"volume": 436.07905794835233,
"volume_molar": 6.565323673632936,
"formula_full": "Ca4 Al8 Si4 O24",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -314.90133104,
"energy_per_atom": -7.872533276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.41333104,
"band_gap": 4.484,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.896000Z",
"spacegroup": 1
}
]
}