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"structure_string": "Er90 Si54 C18\n1.0\n14.605488 0.000000 0.000000\n-7.302744 12.648724 0.000000\n0.000000 0.000000 18.860772\nEr Si C\n90 54 18\ndirect\n0.156333 0.078166 0.759423 Er\n0.822959 0.411480 0.406973 Er\n0.495031 0.747515 0.093317 Er\n0.851047 0.925524 0.917645 Er\n0.246856 0.493712 0.418805 Er\n0.332809 0.326250 0.167113 Er\n0.579215 0.420785 0.747937 Er\n0.259498 0.518996 0.756821 Er\n0.664955 0.664955 0.000000 Er\n0.326250 0.993441 0.832887 Er\n0.921834 0.078166 0.759423 Er\n0.993441 0.667191 0.167113 Er\n0.740502 0.481004 0.243179 Er\n0.661404 0.000000 0.500000 Er\n0.000000 0.335045 0.000000 Er\n1.000000 0.661404 0.500000 Er\n0.411480 0.588520 0.593027 Er\n0.074476 0.925524 0.917645 Er\n0.747515 0.495031 0.906683 Er\n0.078166 0.156333 0.240577 Er\n0.842057 0.921029 0.573524 Er\n0.921834 0.843667 0.759423 Er\n0.664955 0.000000 0.000000 Er\n0.588520 0.177041 0.406973 Er\n0.259498 0.740502 0.756821 Er\n0.078971 0.921029 0.573524 Er\n0.588520 0.411480 0.406973 Er\n0.925524 0.074476 0.082355 Er\n0.252485 0.747515 0.093317 Er\n0.322768 0.323498 0.332469 Er\n0.493712 0.246856 0.581195 Er\n0.335045 0.335045 0.000000 Er\n1.000000 0.664955 0.000000 Er\n0.661404 0.661404 0.500000 Er\n0.326250 0.332809 0.832887 Er\n0.677232 0.676502 0.667531 Er\n0.078166 0.921834 0.240577 Er\n0.411325 0.588675 0.920814 Er\n0.338596 0.338596 0.500000 Er\n0.481004 0.740502 0.756821 Er\n0.078971 0.157943 0.573524 Er\n0.993441 0.326250 0.167113 Er\n0.843667 0.921834 0.240577 Er\n0.753144 0.246856 0.581195 Er\n0.246856 0.753144 0.418805 Er\n0.252485 0.504969 0.093317 Er\n0.925524 0.851047 0.082355 Er\n0.000730 0.323498 0.332469 Er\n0.999270 0.322768 0.667531 Er\n0.157943 0.078971 0.426476 Er\n0.177350 0.588675 0.920814 Er\n0.006559 0.332809 0.832887 Er\n0.676502 0.677232 0.332469 Er\n0.667191 0.673750 0.832887 Er\n0.506288 0.753144 0.418805 Er\n0.677232 0.000730 0.667531 Er\n0.518996 0.259498 0.243179 Er\n0.323498 0.322768 0.667531 Er\n0.177041 0.588520 0.593027 Er\n0.921029 0.078971 0.426476 Er\n0.753144 0.506288 0.581195 Er\n0.000730 0.677232 0.332469 Er\n0.148952 0.074476 0.082355 Er\n0.335045 0.000000 0.000000 Er\n0.588675 0.177350 0.079186 Er\n0.000000 0.338596 0.500000 Er\n0.420785 0.841570 0.252063 Er\n0.322768 0.999270 0.332469 Er\n0.841570 0.420785 0.747937 Er\n0.504969 0.252485 0.906683 Er\n0.673750 0.667191 0.167113 Er\n0.338596 0.000000 0.500000 Er\n0.411325 0.822650 0.920814 Er\n0.074476 0.148952 0.917645 Er\n0.676502 0.999270 0.332469 Er\n0.822650 0.411325 0.079186 Er\n0.999270 0.676502 0.667531 Er\n0.411480 0.822959 0.593027 Er\n0.588675 0.411325 0.079186 Er\n0.740502 0.259498 0.243179 Er\n0.006559 0.673750 0.832887 Er\n0.747515 0.252485 0.906683 Er\n0.921029 0.842057 0.426476 Er\n0.579215 0.158430 0.747937 Er\n0.332809 0.006559 0.167113 Er\n0.323498 0.000730 0.667531 Er\n0.158430 0.579215 0.252063 Er\n0.420785 0.579215 0.252063 Er\n0.673750 0.006559 0.167113 Er\n0.667191 0.993441 0.832887 Er\n0.200297 0.400594 0.580323 Si\n0.866916 0.133084 0.248088 Si\n0.733831 0.866916 0.751912 Si\n0.464815 0.929631 0.412495 Si\n0.464815 0.535184 0.412495 Si\n0.800123 0.199877 0.752215 Si\n0.067667 0.533833 0.749579 Si\n0.533833 0.067667 0.250421 Si\n0.133084 0.266169 0.751912 Si\n0.400594 0.200297 0.419677 Si\n0.799882 0.599765 0.079085 Si\n0.931632 0.465816 0.914072 Si\n0.200118 0.400235 0.920915 Si\n0.131156 0.868844 0.419558 Si\n0.731878 0.865939 0.089280 Si\n0.268122 0.134061 0.910720 Si\n0.866916 0.733831 0.248088 Si\n0.533833 0.466167 0.250421 Si\n0.262312 0.131156 0.580442 Si\n0.131156 0.262312 0.419558 Si\n0.865939 0.731878 0.910720 Si\n0.068368 0.534184 0.085928 Si\n0.799703 0.200297 0.419677 Si\n0.266169 0.133084 0.248088 Si\n0.800123 0.600246 0.752215 Si\n0.199877 0.399754 0.247785 Si\n0.466167 0.533833 0.749579 Si\n0.929631 0.464815 0.587505 Si\n0.133084 0.866916 0.751912 Si\n0.534184 0.068368 0.914072 Si\n0.134061 0.268122 0.089280 Si\n0.070369 0.535184 0.412495 Si\n0.466167 0.932333 0.749579 Si\n0.799703 0.599406 0.419677 Si\n0.200297 0.799703 0.580323 Si\n0.200118 0.799882 0.920915 Si\n0.535184 0.464815 0.587505 Si\n0.868844 0.737688 0.580442 Si\n0.932333 0.466167 0.250421 Si\n0.535184 0.070369 0.587505 Si\n0.400235 0.200118 0.079085 Si\n0.737688 0.868844 0.419558 Si\n0.600246 0.800123 0.247785 Si\n0.134061 0.865939 0.089280 Si\n0.599765 0.799882 0.920915 Si\n0.399754 0.199877 0.752215 Si\n0.599406 0.799703 0.580323 Si\n0.534184 0.465816 0.914072 Si\n0.865939 0.134061 0.910720 Si\n0.199877 0.800123 0.247785 Si\n0.799882 0.200118 0.079085 Si\n0.868844 0.131156 0.580442 Si\n0.465816 0.931632 0.085928 Si\n0.465816 0.534184 0.085928 Si\n0.500000 0.500000 0.500000 C\n0.666667 0.333333 0.154363 C\n0.000000 0.000000 0.827450 C\n0.333333 0.666667 0.167154 C\n0.000000 0.000000 0.172550 C\n0.666667 0.333333 0.832846 C\n0.500000 0.500000 0.000000 C\n0.333333 0.666667 0.238869 C\n0.000000 0.000000 0.000000 C\n0.333333 0.666667 0.845637 C\n0.000000 0.500000 0.500000 C\n0.333333 0.666667 0.667625 C\n0.500000 0.000000 0.000000 C\n0.666667 0.333333 0.761131 C\n0.500000 0.000000 0.500000 C\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.666667 0.333333 0.332375 C\n",
"nsites": 162,
"nelements": 3,
"elements": [
"Er",
"Si",
"C"
],
"chemical_system": "C-Er-Si",
"density": 7.9997636668045935,
"density_atomic": 0.046493555688179894,
"volume": 3484.3538551125575,
"volume_molar": 12.952635415516339,
"formula_full": "Er90 Si54 C18",
"formula_reduced": "Er5Si3C",
"formula_anonymous": "AB3C5",
"energy": -961.34711529,
"energy_per_atom": -5.934241452407408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -965.18111529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0144485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.205000Z",
"spacegroup": 164
},
{
"id": "mp-674537",
"created_at": "2022-09-04T14:47:13.815354Z",
"structure_string": "Ba2 Bi6 O11\n1.0\n2.242337 3.328408 0.000000\n-2.242337 3.328408 0.000000\n0.000000 0.982710 23.702790\nBa Bi O\n2 6 11\ndirect\n0.798270 0.798270 0.564130 Ba\n0.201730 0.201730 0.435870 Ba\n0.218211 0.218211 0.178842 Bi\n0.735840 0.735840 0.062762 Bi\n0.235769 0.235769 0.685937 Bi\n0.264160 0.264160 0.937238 Bi\n0.781789 0.781789 0.821158 Bi\n0.764231 0.764231 0.314063 Bi\n0.618193 0.618193 0.151854 O\n0.500000 0.500000 0.000000 O\n0.939212 0.939212 0.236482 O\n0.146545 0.146545 0.088368 O\n0.853455 0.853455 0.911632 O\n0.381807 0.381807 0.848146 O\n0.060788 0.060788 0.763518 O\n0.632437 0.632437 0.670087 O\n0.162240 0.162240 0.576981 O\n0.837760 0.837760 0.423019 O\n0.367563 0.367563 0.329913 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 7.999941128062022,
"density_atomic": 0.05370153456216954,
"volume": 353.8073940513554,
"volume_molar": 11.214094362663415,
"formula_full": "Ba2 Bi6 O11",
"formula_reduced": "Ba2Bi6O11",
"formula_anonymous": "A2B6C11",
"energy": -114.02124191,
"energy_per_atom": -6.001117995263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.46424191,
"band_gap": 1.8359,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.016562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.342000Z",
"spacegroup": 12
}
]
}