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{
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"elements": [
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],
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"density_atomic": 0.10352011691638087,
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"volume_molar": 5.817362788398344,
"formula_full": "Al8 Zn8 B40 H128 C32 N32 O80",
"formula_reduced": "AlZnB5H16C4(N2O5)2",
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"updated_at": "2021-11-28T01:36:40.668000Z",
"spacegroup": 61
},
{
"id": "mp-1211221",
"created_at": "2022-09-04T14:44:28.100489Z",
"structure_string": "K1 Si4 O9\n1.0\n-2.623950 -4.544814 0.000000\n-2.623950 4.544814 0.000000\n0.000000 0.000000 -7.726584\nK Si O\n1 4 9\ndirect\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.793376 Si\n0.333333 0.666667 0.206624 Si\n0.333333 0.666667 0.793376 Si\n0.666667 0.333333 0.206624 Si\n0.500000 0.500000 0.711212 O\n0.500000 0.500000 0.288788 O\n0.000000 0.500000 0.711212 O\n0.000000 0.500000 0.288788 O\n0.500000 0.000000 0.711212 O\n0.500000 0.000000 0.288788 O\n0.000000 0.000000 0.000000 O\n0.666667 0.333333 0.000000 O\n0.333333 0.666667 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "K-O-Si",
"density": 2.6620836600210693,
"density_atomic": 0.07596942517460255,
"volume": 184.2846640977397,
"volume_molar": 7.927058479327906,
"formula_full": "K1 Si4 O9",
"formula_reduced": "KSi4O9",
"formula_anonymous": "AB4C9",
"energy": -107.36686202,
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"updated_at": "2021-11-28T01:36:35.578000Z",
"spacegroup": 191
},
{
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{
"id": "mp-1187612",
"created_at": "2022-09-04T14:44:28.133255Z",
"structure_string": "Yb1 Cd2 In1\n1.0\n0.000000 3.650448 3.650448\n3.650448 0.000000 3.650448\n3.650448 3.650448 0.000000\nYb Cd In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"In"
],
"chemical_system": "Cd-In-Yb",
"density": 8.750381308234354,
"density_atomic": 0.0411141670906381,
"volume": 97.29006527559741,
"volume_molar": 14.647361690980896,
"formula_full": "Yb1 Cd2 In1",
"formula_reduced": "YbCd2In",
"formula_anonymous": "ABC2",
"energy": -7.36920639,
"energy_per_atom": -1.8423015975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.36920639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.398000Z",
"spacegroup": 225
},
{
"id": "mp-1228537",
"created_at": "2022-09-04T14:44:28.147222Z",
"structure_string": "Ba9 Ca3 La4 Fe8 O30\n1.0\n7.052387 0.000000 0.000000\n-0.001099 11.812850 0.000000\n-0.000399 -5.905388 10.244294\nBa Ca La Fe O\n9 3 4 8 30\ndirect\n0.683935 0.347597 0.179390 Ba\n0.678492 0.830779 0.175912 Ba\n0.681437 0.824066 0.652459 Ba\n0.168302 0.662349 0.827849 Ba\n0.173834 0.164874 0.824642 Ba\n0.171338 0.168404 0.340415 Ba\n0.994783 0.667962 0.338566 Ba\n0.493769 0.329247 0.661248 Ba\n0.499677 0.999914 0.999707 Ba\n0.996089 0.000452 0.000266 Ca\n0.350994 0.960727 0.480409 Ca\n0.851602 0.479912 0.520271 Ca\n0.344280 0.520407 0.479528 La\n0.345103 0.521645 0.043088 La\n0.845059 0.042502 0.521358 La\n0.845403 0.477945 0.955602 La\n0.534902 0.670287 0.336138 Fe\n0.037037 0.334137 0.663778 Fe\n0.166549 0.352822 0.177660 Fe\n0.169593 0.824359 0.179671 Fe\n0.169356 0.822896 0.644438 Fe\n0.678060 0.647450 0.821667 Fe\n0.675222 0.173825 0.823889 Fe\n0.677942 0.177273 0.352758 Fe\n0.349043 0.494543 0.246155 O\n0.350103 0.750637 0.247695 O\n0.349180 0.751286 0.501629 O\n0.849405 0.501669 0.751434 O\n0.848481 0.249063 0.753143 O\n0.848537 0.250537 0.499644 O\n0.538127 0.610347 0.937577 O\n0.536344 0.061625 0.672022 O\n0.530643 0.325195 0.387333 O\n0.537046 0.327887 0.938162 O\n0.530177 0.612980 0.674868 O\n0.538085 0.062443 0.389815 O\n0.034961 0.395676 0.063904 O\n0.027613 0.935947 0.329006 O\n0.035529 0.668596 0.603998 O\n0.035856 0.668902 0.064597 O\n0.033920 0.395681 0.331926 O\n0.028244 0.935639 0.606599 O\n0.791679 0.813609 0.906945 O\n0.791370 0.093194 0.907971 O\n0.791163 0.093631 0.186400 O\n0.240433 0.178687 0.088649 O\n0.240756 0.909636 0.089860 O\n0.239835 0.910336 0.819861 O\n0.685181 0.831637 0.415093 O\n0.676488 0.583567 0.416123 O\n0.677158 0.583624 0.166288 O\n0.176550 0.167096 0.583672 O\n0.185877 0.416827 0.584562 O\n0.177460 0.417675 0.834360 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
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"Ca",
"La",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-La-O",
"density": 5.522953559427977,
"density_atomic": 0.06327336046310038,
"volume": 853.439735218293,
"volume_molar": 9.517655954929056,
"formula_full": "Ba9 Ca3 La4 Fe8 O30",
"formula_reduced": "Ba9Ca3La4(Fe4O15)2",
"formula_anonymous": "A3B4C8D9E30",
"energy": -407.60993365,
"energy_per_atom": -7.54833210462963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.95193365,
"band_gap": 2.4091,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9966387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.320000Z",
"spacegroup": 1
}
]
}