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{
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{
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{
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"structure_string": "Zn8 Te16 O40\n1.0\n8.810335 0.000000 0.000000\n0.000000 8.810335 0.000000\n0.000000 0.000000 12.931155\nZn Te O\n8 16 40\ndirect\n0.500000 0.000000 0.000000 Zn\n0.500000 0.000000 0.750000 Zn\n0.500000 0.000000 0.250000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.750000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.500000 0.250000 Zn\n0.000000 0.500000 0.500000 Zn\n0.286661 0.318669 0.133886 Te\n0.286661 0.681331 0.366114 Te\n0.318669 0.713339 0.866114 Te\n0.318669 0.286661 0.633886 Te\n0.681331 0.286661 0.866114 Te\n0.681331 0.713339 0.633886 Te\n0.713339 0.318669 0.366114 Te\n0.713339 0.681331 0.133886 Te\n0.786661 0.818669 0.366114 Te\n0.786661 0.181331 0.133886 Te\n0.818669 0.786661 0.866114 Te\n0.818669 0.213339 0.633886 Te\n0.181331 0.786661 0.633886 Te\n0.181331 0.213339 0.866114 Te\n0.213339 0.818669 0.133886 Te\n0.213339 0.181331 0.366114 Te\n0.269165 0.875163 0.298085 O\n0.269165 0.124837 0.201915 O\n0.301312 0.198688 0.000000 O\n0.301312 0.801312 0.500000 O\n0.358686 0.926055 0.883175 O\n0.358686 0.073945 0.616825 O\n0.375163 0.230835 0.798085 O\n0.375163 0.769165 0.701915 O\n0.426055 0.858686 0.116825 O\n0.426055 0.141314 0.383175 O\n0.573945 0.858686 0.383175 O\n0.573945 0.141314 0.116825 O\n0.624837 0.769165 0.798085 O\n0.624837 0.230835 0.701915 O\n0.641314 0.073945 0.883175 O\n0.641314 0.926055 0.616825 O\n0.698688 0.801312 0.000000 O\n0.698688 0.198688 0.500000 O\n0.730835 0.875163 0.201915 O\n0.730835 0.124837 0.298085 O\n0.769165 0.375163 0.201915 O\n0.769165 0.624837 0.298085 O\n0.801312 0.301312 0.000000 O\n0.801312 0.698688 0.500000 O\n0.858686 0.426055 0.616825 O\n0.858686 0.573945 0.883175 O\n0.875163 0.269165 0.798085 O\n0.875163 0.730835 0.701915 O\n0.926055 0.358686 0.383175 O\n0.926055 0.641314 0.116825 O\n0.073945 0.358686 0.116825 O\n0.073945 0.641314 0.383175 O\n0.124837 0.269165 0.701915 O\n0.124837 0.730835 0.798085 O\n0.141314 0.426055 0.883175 O\n0.141314 0.573945 0.616825 O\n0.198688 0.301312 0.500000 O\n0.198688 0.698688 0.000000 O\n0.230835 0.375163 0.298085 O\n0.230835 0.624837 0.201915 O\n",
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S\n0.760945 0.377166 0.441047 S\n0.760945 0.122834 0.058953 S\n0.260945 0.377166 0.058953 S\n0.340731 0.603514 0.011607 S\n0.840731 0.896486 0.011607 S\n0.840731 0.603514 0.488393 S\n0.340731 0.896486 0.488393 S\n0.840731 0.011607 0.603514 S\n0.340731 0.488393 0.603514 S\n0.340731 0.011607 0.896486 S\n0.840731 0.488393 0.896486 S\n0.659269 0.396486 0.988393 S\n0.159269 0.103514 0.988393 S\n0.159269 0.396486 0.511607 S\n0.659269 0.103514 0.511607 S\n0.159269 0.988393 0.396486 S\n0.659269 0.511607 0.396486 S\n0.659269 0.988393 0.103514 S\n0.159269 0.511607 0.103514 S\n0.971634 0.625312 0.881599 S\n0.471634 0.874688 0.881599 S\n0.471634 0.625312 0.618401 S\n0.971634 0.874688 0.618401 S\n0.471634 0.881599 0.625312 S\n0.971634 0.618401 0.625312 S\n0.971634 0.881599 0.874688 S\n0.471634 0.618401 0.874688 S\n0.028366 0.374688 0.118401 S\n0.528366 0.125312 0.118401 S\n0.528366 0.374688 0.381599 S\n0.028366 0.125312 0.381599 S\n0.528366 0.118401 0.374688 S\n0.028366 0.381599 0.374688 S\n0.028366 0.118401 0.125312 S\n0.528366 0.381599 0.125312 S\n0.426417 0.475425 0.934782 S\n0.926417 0.024575 0.934782 S\n0.926417 0.475425 0.565218 S\n0.426417 0.024575 0.565218 S\n0.926417 0.934782 0.475425 S\n0.426417 0.565218 0.475425 S\n0.426417 0.934782 0.024575 S\n0.926417 0.565218 0.024575 S\n0.573583 0.524575 0.065218 S\n0.073583 0.975425 0.065218 S\n0.073583 0.524575 0.434782 S\n0.573583 0.975425 0.434782 S\n0.073583 0.065218 0.524575 S\n0.573583 0.434782 0.524575 S\n0.573583 0.065218 0.975425 S\n0.073583 0.434782 0.975425 S\n0.165241 0.726593 0.965711 S\n0.665241 0.773407 0.965711 S\n0.665241 0.726593 0.534289 S\n0.165241 0.773407 0.534289 S\n0.665241 0.965711 0.726593 S\n0.165241 0.534289 0.726593 S\n0.165241 0.965711 0.773407 S\n0.665241 0.534289 0.773407 S\n0.834759 0.273407 0.034289 S\n0.334759 0.226593 0.034289 S\n0.334759 0.273407 0.465711 S\n0.834759 0.226593 0.465711 S\n0.334759 0.034289 0.273407 S\n0.834759 0.465711 0.273407 S\n0.834759 0.034289 0.226593 S\n0.334759 0.465711 0.226593 S\n0.305378 0.403970 0.773922 S\n0.805378 0.096030 0.773922 S\n0.805378 0.403970 0.726078 S\n0.305378 0.096030 0.726078 S\n0.805378 0.773922 0.403970 S\n0.305378 0.726078 0.403970 S\n0.305378 0.773922 0.096030 S\n0.805378 0.726078 0.096030 S\n0.694622 0.596030 0.226078 S\n0.194622 0.903970 0.226078 S\n0.194622 0.596030 0.273922 S\n0.694622 0.903970 0.273922 S\n0.194622 0.226078 0.596030 S\n0.694622 0.273922 0.596030 S\n0.694622 0.226078 0.903970 S\n0.194622 0.273922 0.903970 S\n0.080309 0.415283 0.822046 S\n0.580309 0.084717 0.822046 S\n0.580309 0.415283 0.677954 S\n0.080309 0.084717 0.677954 S\n0.580309 0.822046 0.415283 S\n0.080309 0.677954 0.415283 S\n0.080309 0.822046 0.084717 S\n0.580309 0.677954 0.084717 S\n0.919691 0.584717 0.177954 S\n0.419691 0.915283 0.177954 S\n0.419691 0.584717 0.322046 S\n0.919691 0.915283 0.322046 S\n0.419691 0.177954 0.584717 S\n0.919691 0.322046 0.584717 S\n0.919691 0.177954 0.915283 S\n0.419691 0.322046 0.915283 S\n0.123511 0.666589 0.106520 S\n0.623511 0.833411 0.106520 S\n0.623511 0.666589 0.393480 S\n0.123511 0.833411 0.393480 S\n0.623511 0.106520 0.666589 S\n0.123511 0.393480 0.666589 S\n0.123511 0.106520 0.833411 S\n0.623511 0.393480 0.833411 S\n0.876489 0.333411 0.893480 S\n0.376489 0.166589 0.893480 S\n0.376489 0.333411 0.606520 S\n0.876489 0.166589 0.606520 S\n0.376489 0.893480 0.333411 S\n0.876489 0.606520 0.333411 S\n0.876489 0.893480 0.166589 S\n0.376489 0.606520 0.166589 S\n",
"nsites": 208,
"nelements": 4,
"elements": [
"K",
"Bi",
"P",
"S"
],
"chemical_system": "Bi-K-P-S",
"density": 2.99807594645207,
"density_atomic": 0.033987512711099795,
"volume": 6119.894732163511,
"volume_molar": 17.718686304553447,
"formula_full": "K24 Bi24 P32 S128",
"formula_reduced": "K3Bi3(PS4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -996.48993524,
"energy_per_atom": -4.7908169963461535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -932.10593524,
"band_gap": 2.3213,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.018000Z",
"spacegroup": 130
},
{
"id": "mp-558055",
"created_at": "2022-09-04T14:47:27.802589Z",
"structure_string": "In4 Cu4 Si2 S12\n1.0\n3.430832 5.995863 0.000000\n-3.430832 5.995863 0.000000\n0.000000 4.195513 11.354956\nIn Cu Si S\n4 4 2 12\ndirect\n0.534492 0.300747 0.441250 In\n0.171775 0.311384 0.746661 In\n0.311384 0.171775 0.246661 In\n0.300747 0.534492 0.941250 In\n0.389477 0.813255 0.596938 Cu\n0.787836 0.013921 0.746412 Cu\n0.813255 0.389477 0.096938 Cu\n0.013921 0.787836 0.246412 Cu\n0.407608 0.929953 0.004453 Si\n0.929953 0.407608 0.504453 Si\n0.692355 0.149794 0.248903 S\n0.830107 0.351495 0.690836 S\n0.535731 0.031617 0.637384 S\n0.082645 0.112088 0.954825 S\n0.112088 0.082645 0.454825 S\n0.149794 0.692355 0.748903 S\n0.031617 0.535731 0.137384 S\n0.601343 0.111614 0.939439 S\n0.351495 0.830107 0.190836 S\n0.111614 0.601343 0.439439 S\n0.617108 0.616649 0.440347 S\n0.616649 0.617108 0.940347 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"In",
"Cu",
"Si",
"S"
],
"chemical_system": "Cu-In-S-Si",
"density": 4.103377232247195,
"density_atomic": 0.04709296950167938,
"volume": 467.1610270661624,
"volume_molar": 12.78777028444818,
"formula_full": "In4 Cu4 Si2 S12",
"formula_reduced": "In2Cu2SiS6",
"formula_anonymous": "AB2C2D6",
"energy": -104.43647373,
"energy_per_atom": -4.747112442272727,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -98.40047373,
"band_gap": 0.4584000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0011755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.488000Z",
"spacegroup": 9
}
]
}