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{
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{
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"structure_string": "Nb1 Ga1 Pb2 O6\n1.0\n0.000000 4.023272 4.023272\n4.023272 0.000000 4.023272\n4.023272 4.023272 0.000000\nNb Ga Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.749302 0.250698 0.250698 O\n0.250698 0.749302 0.749302 O\n0.250698 0.749302 0.250698 O\n0.749302 0.250698 0.749302 O\n0.250698 0.250698 0.749302 O\n0.749302 0.749302 0.250698 O\n",
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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": "Li1 Mg1 H14 Cl3 O7\n1.0\n6.676147 0.000000 0.000000\n0.214932 6.686138 0.000000\n0.219674 0.214896 6.887453\nLi Mg H Cl O\n1 1 14 3 7\ndirect\n0.561412 0.561635 0.564154 Li\n0.153452 0.153971 0.153191 Mg\n0.496075 0.933714 0.237657 H\n0.236981 0.495214 0.940603 H\n0.937498 0.234206 0.490439 H\n0.226249 0.922399 0.821016 H\n0.817418 0.229743 0.926376 H\n0.919758 0.813665 0.226308 H\n0.487317 0.111964 0.383292 H\n0.388962 0.490057 0.113100 H\n0.113914 0.385899 0.484539 H\n0.352908 0.117563 0.808023 H\n0.801275 0.359173 0.114219 H\n0.113920 0.804153 0.351511 H\n0.872817 0.708736 0.704941 H\n0.699305 0.872205 0.715703 H\n0.638313 0.210380 0.647121 Cl\n0.638585 0.631566 0.231293 Cl\n0.209368 0.645464 0.642391 Cl\n0.429595 0.064477 0.263917 O\n0.267265 0.428643 0.065769 O\n0.066505 0.264276 0.424974 O\n0.726470 0.726668 0.715332 O\n0.239639 0.054443 0.878073 O\n0.872795 0.243479 0.055291 O\n0.051364 0.873566 0.240027 O\n",
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{
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"structure_string": "Tl2 Hg1 Sb1\n1.0\n-5.732499 6.236931 8.799023\n5.732499 -6.236931 8.799023\n5.732499 6.236931 -8.799023\nTl Hg Sb\n2 1 1\ndirect\n0.000000 0.239533 0.239533 Tl\n0.000000 0.760467 0.760467 Tl\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n",
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"updated_at": "2021-11-28T01:34:25.814000Z",
"spacegroup": 71
},
{
"id": "mp-23492",
"created_at": "2022-09-04T14:39:22.321966Z",
"structure_string": "Si1 Bi12 O20\n1.0\n-5.123002 5.123002 5.123002\n5.123002 -5.123002 5.123002\n5.123002 5.123002 -5.123002\nSi Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Si\n0.161472 0.858935 0.667385 Bi\n0.808450 0.141065 0.302537 Bi\n0.838528 0.505913 0.697463 Bi\n0.494087 0.332615 0.191550 Bi\n0.332615 0.191550 0.494087 Bi\n0.667385 0.161472 0.858935 Bi\n0.141065 0.302537 0.808450 Bi\n0.697463 0.838528 0.505913 Bi\n0.858935 0.667385 0.161472 Bi\n0.302537 0.808450 0.141065 Bi\n0.505913 0.697463 0.838528 Bi\n0.191550 0.494087 0.332615 Bi\n0.000000 0.000000 0.188230 O\n0.000000 0.188230 0.000000 O\n0.188230 0.000000 0.000000 O\n0.811770 0.811770 0.811770 O\n0.000000 0.000000 0.605583 O\n0.000000 0.605583 0.000000 O\n0.605583 0.000000 0.000000 O\n0.394417 0.394417 0.394417 O\n0.643467 0.878740 0.259663 O\n0.380923 0.121260 0.764727 O\n0.356533 0.616196 0.235273 O\n0.383804 0.740337 0.619077 O\n0.740337 0.619077 0.383804 O\n0.619077 0.383804 0.740337 O\n0.616196 0.235273 0.356533 O\n0.764727 0.380923 0.121260 O\n0.878740 0.259663 0.643467 O\n0.235273 0.356533 0.616196 O\n0.121260 0.764727 0.380923 O\n0.259663 0.643467 0.878740 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-O-Si",
"density": 8.817574618142638,
"density_atomic": 0.06135929658587765,
"volume": 537.8158133513418,
"volume_molar": 9.814553124108086,
"formula_full": "Si1 Bi12 O20",
"formula_reduced": "Si(Bi3O5)4",
"formula_anonymous": "AB12C20",
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"energy_per_atom": -6.3707202563636365,
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"energy_uncorrected": -196.49376846,
"band_gap": 2.3477999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.717000Z",
"spacegroup": 197
},
{
"id": "mp-980659",
"created_at": "2022-09-04T14:39:22.341375Z",
"structure_string": "Tl6 Bi2 Cl12\n1.0\n9.094942 0.000000 0.000000\n0.000000 9.094942 0.000000\n0.000000 0.000000 7.688662\nTl Bi Cl\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.263092 0.083905 0.000000 Tl\n0.736908 0.916095 0.000000 Tl\n0.083905 0.736908 0.500000 Tl\n0.916095 0.263092 0.500000 Tl\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.563225 0.202384 0.249300 Cl\n0.436775 0.797616 0.249300 Cl\n0.202384 0.436775 0.749300 Cl\n0.797616 0.563225 0.749300 Cl\n0.436775 0.797616 0.750700 Cl\n0.563225 0.202384 0.750700 Cl\n0.797616 0.563225 0.250700 Cl\n0.202384 0.436775 0.250700 Cl\n0.206926 0.063498 0.500000 Cl\n0.793074 0.936502 0.500000 Cl\n0.063498 0.793074 0.000000 Cl\n0.936502 0.206926 0.000000 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tl",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Tl",
"density": 5.403873159439048,
"density_atomic": 0.0314470099883954,
"volume": 635.9905125282314,
"volume_molar": 19.15012194234777,
"formula_full": "Tl6 Bi2 Cl12",
"formula_reduced": "Tl3BiCl6",
"formula_anonymous": "AB3C6",
"energy": -72.01403461,
"energy_per_atom": -3.6007017305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -64.64603461,
"band_gap": 2.8585000000000003,
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"total_magnetization": 0.0022499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.240000Z",
"spacegroup": 84
}
]
}