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{
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{
"id": "mp-558350",
"created_at": "2022-09-04T14:42:39.064186Z",
"structure_string": "Zn16 Te8 Br16 O24\n1.0\n7.830681 0.000000 0.000000\n0.000000 10.749647 0.000000\n0.000000 0.000000 16.485903\nZn Te Br O\n16 8 16 24\ndirect\n0.399762 0.235420 0.977961 Zn\n0.342425 0.989570 0.393169 Zn\n0.657575 0.489570 0.893169 Zn\n0.657575 0.010430 0.606831 Zn\n0.600238 0.764580 0.022039 Zn\n0.399762 0.264580 0.522039 Zn\n0.842425 0.510430 0.393169 Zn\n0.600238 0.735420 0.477961 Zn\n0.842425 0.989570 0.106831 Zn\n0.157575 0.010430 0.893169 Zn\n0.342425 0.510430 0.106831 Zn\n0.100238 0.764580 0.477961 Zn\n0.899762 0.235420 0.522039 Zn\n0.157575 0.489570 0.606831 Zn\n0.100238 0.735420 0.022039 Zn\n0.899762 0.264580 0.977961 Zn\n0.788527 0.969353 0.407426 Te\n0.288527 0.530647 0.407426 Te\n0.711473 0.469353 0.592574 Te\n0.211473 0.469353 0.907426 Te\n0.288527 0.969353 0.092574 Te\n0.788527 0.530647 0.092574 Te\n0.211473 0.030647 0.592574 Te\n0.711473 0.030647 0.907426 Te\n0.342789 0.415587 0.709878 Br\n0.936159 0.294521 0.374373 Br\n0.157211 0.584413 0.209878 Br\n0.563841 0.705479 0.874373 Br\n0.157211 0.915587 0.290122 Br\n0.436159 0.294521 0.125627 Br\n0.063841 0.705479 0.625627 Br\n0.657211 0.584413 0.290122 Br\n0.936159 0.205479 0.125627 Br\n0.657211 0.915587 0.209878 Br\n0.342789 0.084413 0.790122 Br\n0.842789 0.415587 0.790122 Br\n0.436159 0.205479 0.374373 Br\n0.842789 0.084413 0.709878 Br\n0.063841 0.794521 0.874373 Br\n0.563841 0.794521 0.625627 Br\n0.856190 0.811943 0.448401 O\n0.356190 0.688057 0.448401 O\n0.643810 0.188057 0.948401 O\n0.697873 0.558494 0.490543 O\n0.197873 0.941506 0.490543 O\n0.438197 0.092386 0.578909 O\n0.197873 0.558494 0.009457 O\n0.356190 0.811943 0.051599 O\n0.561803 0.907614 0.421091 O\n0.143810 0.188057 0.551599 O\n0.697873 0.941506 0.009457 O\n0.643810 0.311943 0.551599 O\n0.302127 0.058494 0.990543 O\n0.938197 0.407614 0.578909 O\n0.561803 0.592386 0.078909 O\n0.061803 0.907614 0.078909 O\n0.802127 0.058494 0.509457 O\n0.302127 0.441506 0.509457 O\n0.061803 0.592386 0.421091 O\n0.143810 0.311943 0.948401 O\n0.856190 0.688057 0.051599 O\n0.802127 0.441506 0.990543 O\n0.438197 0.407614 0.921091 O\n0.938197 0.092386 0.921091 O\n",
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{
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"structure_string": "Sr4 Zn2 Ge4 O14\n1.0\n8.257759 0.000000 0.000000\n0.000000 8.257759 0.000000\n0.000000 0.000000 5.400839\nSr Zn Ge O\n4 2 4 14\ndirect\n0.665657 0.165657 0.507315 Sr\n0.834343 0.665657 0.492685 Sr\n0.165657 0.334343 0.492685 Sr\n0.334343 0.834343 0.507315 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.857099 0.357099 0.952907 Ge\n0.142901 0.642901 0.952907 Ge\n0.642901 0.857099 0.047093 Ge\n0.357099 0.142901 0.047093 Ge\n0.678965 0.417238 0.792461 O\n0.321035 0.582762 0.792461 O\n0.417238 0.321035 0.207539 O\n0.582762 0.678965 0.207539 O\n0.917238 0.178965 0.792461 O\n0.821035 0.917238 0.207539 O\n0.178965 0.082762 0.207539 O\n0.082762 0.821035 0.792461 O\n0.861584 0.361584 0.274902 O\n0.638416 0.861584 0.725098 O\n0.500000 0.000000 0.182953 O\n0.000000 0.500000 0.817047 O\n0.138416 0.638416 0.274902 O\n0.361584 0.138416 0.725098 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-O-Sr-Zn",
"density": 4.490112389139581,
"density_atomic": 0.06516668102081985,
"volume": 368.28636389096346,
"volume_molar": 9.24113468058318,
"formula_full": "Sr4 Zn2 Ge4 O14",
"formula_reduced": "Sr2ZnGe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -159.47979526999998,
"energy_per_atom": -6.644991469583332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.86179527,
"band_gap": 3.1158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.225000Z",
"spacegroup": 113
},
{
"id": "mp-1227670",
"created_at": "2022-09-04T14:47:03.499661Z",
"structure_string": "Bi10 Te2 I4 O17\n1.0\n3.994629 -9.886938 0.000000\n3.994629 9.886938 0.000000\n0.000000 0.000000 7.989679\nBi Te I O\n10 2 4 17\ndirect\n0.489758 0.996811 0.756650 Bi\n0.489758 0.996811 0.243350 Bi\n0.003189 0.510242 0.756650 Bi\n0.003189 0.510242 0.243350 Bi\n0.377157 0.622843 0.500000 Bi\n0.370460 0.629540 0.000000 Bi\n0.869861 0.130139 0.500000 Bi\n0.877152 0.122848 0.000000 Bi\n0.102890 0.897110 0.500000 Bi\n0.602901 0.397099 0.000000 Bi\n0.622193 0.377807 0.500000 Te\n0.138381 0.861619 0.000000 Te\n0.236716 0.263486 0.751042 I\n0.236716 0.263486 0.248958 I\n0.736514 0.763284 0.751042 I\n0.736514 0.763284 0.248958 I\n0.897254 0.572672 0.500000 O\n0.896918 0.575832 0.000000 O\n0.427328 0.102746 0.500000 O\n0.424168 0.103082 0.000000 O\n0.662505 0.337495 0.734469 O\n0.662505 0.337495 0.265531 O\n0.160507 0.839493 0.736411 O\n0.160507 0.839493 0.263589 O\n0.563545 0.933400 0.500000 O\n0.578367 0.938049 0.000000 O\n0.066600 0.436455 0.500000 O\n0.061951 0.421633 0.000000 O\n0.320159 0.679841 0.741699 O\n0.320159 0.679841 0.258301 O\n0.815125 0.184875 0.751510 O\n0.815125 0.184875 0.248490 O\n0.234205 0.765795 0.000000 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"I",
"O"
],
"chemical_system": "Bi-I-O-Te",
"density": 8.22143374545947,
"density_atomic": 0.05228972427966681,
"volume": 631.0991395460896,
"volume_molar": 11.516872278367984,
"formula_full": "Bi10 Te2 I4 O17",
"formula_reduced": "Bi10Te2I4O17",
"formula_anonymous": "A2B4C10D17",
"energy": -185.05972754,
"energy_per_atom": -5.607870531515152,
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"formation_energy": null,
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"energy_uncorrected": -171.86472754,
"band_gap": 1.4188,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.920000Z",
"spacegroup": 38
}
]
}