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{
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{
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{
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{
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{
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{
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"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.211694 0.000000 0.000000\n-1.392827 7.692185 0.000000\n-2.595352 -3.569610 7.889819\nLi Mn B O\n4 6 6 18\ndirect\n0.321320 0.005265 0.380206 Li\n0.663624 0.322588 0.052114 Li\n0.336376 0.677412 0.947886 Li\n0.678680 0.994735 0.619794 Li\n0.350919 0.596008 0.592303 Mn\n0.268157 0.014337 0.722643 Mn\n0.059671 0.295309 0.959322 Mn\n0.940329 0.704691 0.040678 Mn\n0.731843 0.985663 0.277357 Mn\n0.649081 0.403992 0.407697 Mn\n0.697128 0.951804 0.934284 B\n0.601276 0.349128 0.717579 B\n0.964638 0.691671 0.371309 B\n0.035362 0.308329 0.628691 B\n0.398724 0.650872 0.282421 B\n0.302872 0.048196 0.065716 B\n0.568479 0.880340 0.760672 O\n0.393284 0.525317 0.366752 O\n0.840846 0.135684 0.027518 O\n0.337052 0.166806 0.981634 O\n0.749324 0.419188 0.885493 O\n0.118435 0.731908 0.534799 O\n0.463663 0.163921 0.624672 O\n0.788112 0.520096 0.279437 O\n0.997002 0.827957 0.306685 O\n0.002998 0.172043 0.693315 O\n0.211888 0.479904 0.720563 O\n0.536337 0.836079 0.375328 O\n0.881565 0.268092 0.465201 O\n0.250676 0.580812 0.114507 O\n0.662948 0.833194 0.018366 O\n0.159154 0.864316 0.972482 O\n0.606716 0.474683 0.633248 O\n0.431521 0.119660 0.239328 O\n",
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"created_at": "2022-09-04T14:45:42.273852Z",
"structure_string": "Li2 Ge4 P6 O24\n1.0\n7.355583 -4.176433 0.000000\n7.355583 4.176433 0.000000\n4.984243 0.000000 6.834070\nLi Ge P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.642119 0.642119 0.642119 Ge\n0.357881 0.357881 0.357881 Ge\n0.858627 0.858627 0.858627 Ge\n0.141373 0.141373 0.141373 Ge\n0.538272 0.962309 0.249437 P\n0.249437 0.538272 0.962309 P\n0.962309 0.249437 0.538272 P\n0.461728 0.037691 0.750563 P\n0.750563 0.461728 0.037691 P\n0.037691 0.750563 0.461728 P\n0.534877 0.777759 0.437143 O\n0.437143 0.534877 0.777759 O\n0.777759 0.437143 0.534877 O\n0.465123 0.222241 0.562857 O\n0.562857 0.465123 0.222241 O\n0.222241 0.562857 0.465123 O\n0.742309 0.919838 0.090312 O\n0.090312 0.742309 0.919838 O\n0.919838 0.090312 0.742309 O\n0.257691 0.080162 0.909688 O\n0.909688 0.257691 0.080162 O\n0.080162 0.909688 0.257691 O\n0.515642 0.140804 0.275085 O\n0.275085 0.515642 0.140804 O\n0.140804 0.275085 0.515642 O\n0.484358 0.859196 0.724915 O\n0.724915 0.484358 0.859196 O\n0.859196 0.724915 0.484358 O\n0.375846 0.995427 0.192572 O\n0.192572 0.375846 0.995427 O\n0.995427 0.192572 0.375846 O\n0.624154 0.004573 0.807428 O\n0.807428 0.624154 0.004573 O\n0.004573 0.807428 0.624154 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ge",
"P",
"O"
],
"chemical_system": "Ge-Li-O-P",
"density": 3.45750424032902,
"density_atomic": 0.08573743036805033,
"volume": 419.88662181104087,
"volume_molar": 7.023934277186041,
"formula_full": "Li2 Ge4 P6 O24",
"formula_reduced": "LiGe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -262.75803802,
"energy_per_atom": -7.298834389444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.27003802,
"band_gap": 3.6307,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.141000Z",
"spacegroup": 148
},
{
"id": "mp-20172",
"created_at": "2022-09-04T14:45:42.594747Z",
"structure_string": "Er4 Mn4 Ge4\n1.0\n4.069017 0.000000 0.000000\n0.000000 7.001652 0.000000\n0.000000 0.000000 7.915131\nEr Mn Ge\n4 4 4\ndirect\n0.250000 0.525748 0.180133 Er\n0.750000 0.474252 0.819867 Er\n0.250000 0.025748 0.319867 Er\n0.750000 0.974252 0.680133 Er\n0.750000 0.367558 0.446399 Mn\n0.250000 0.132442 0.946399 Mn\n0.750000 0.867558 0.053601 Mn\n0.250000 0.632442 0.553601 Mn\n0.250000 0.274203 0.621485 Ge\n0.750000 0.225797 0.121485 Ge\n0.250000 0.774203 0.878515 Ge\n0.750000 0.725797 0.378515 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Ge"
],
"chemical_system": "Er-Ge-Mn",
"density": 8.684463732384506,
"density_atomic": 0.05321488319719922,
"volume": 225.50082381147794,
"volume_molar": 11.316647520739,
"formula_full": "Er4 Mn4 Ge4",
"formula_reduced": "ErMnGe",
"formula_anonymous": "ABC",
"energy": -79.41342,
"energy_per_atom": -6.6177850000000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.41342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.607707,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.673000Z",
"spacegroup": 62
}
]
}