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{
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{
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"structure_string": "Zn4 O4 F4\n1.0\n3.153015 0.000000 0.000000\n0.000000 4.496622 0.000000\n0.000000 0.000000 10.318379\nZn O F\n4 4 4\ndirect\n0.250000 0.058209 0.138697 Zn\n0.750000 0.941791 0.861303 Zn\n0.750000 0.558209 0.361303 Zn\n0.250000 0.441791 0.638697 Zn\n0.250000 0.799667 0.298089 O\n0.750000 0.200333 0.701911 O\n0.750000 0.299667 0.201911 O\n0.250000 0.700333 0.798089 O\n0.250000 0.198893 0.944042 F\n0.750000 0.801107 0.055958 F\n0.750000 0.698893 0.555958 F\n0.250000 0.301107 0.444042 F\n",
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"elements": [
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],
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"formula_full": "Zn4 O4 F4",
"formula_reduced": "ZnOF",
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"spacegroup": 62
},
{
"id": "mp-753444",
"created_at": "2022-09-04T14:44:16.963229Z",
"structure_string": "Li12 Bi4 S12\n1.0\n12.429146 0.000000 0.000000\n0.000000 4.011505 0.000000\n0.000000 2.938325 11.814691\nLi Bi S\n12 4 12\ndirect\n0.458062 0.879233 0.619146 Li\n0.969764 0.775109 0.605079 Li\n0.219230 0.488601 0.026001 Li\n0.041938 0.879233 0.119146 Li\n0.530236 0.775109 0.105079 Li\n0.719230 0.511399 0.473999 Li\n0.280770 0.488601 0.526001 Li\n0.469764 0.224891 0.894921 Li\n0.958062 0.120767 0.880854 Li\n0.780770 0.511399 0.973999 Li\n0.030236 0.224891 0.394921 Li\n0.541938 0.120767 0.380854 Li\n0.706931 0.116514 0.750962 Bi\n0.793069 0.116514 0.250962 Bi\n0.206931 0.883486 0.749038 Bi\n0.293069 0.883486 0.249038 Bi\n0.646388 0.931602 0.569243 S\n0.593827 0.701112 0.908449 S\n0.853612 0.931602 0.069243 S\n0.876346 0.703954 0.788099 S\n0.906173 0.701112 0.408449 S\n0.623654 0.703954 0.288099 S\n0.376346 0.296046 0.711901 S\n0.093827 0.298888 0.591551 S\n0.123654 0.296046 0.211901 S\n0.146388 0.068398 0.930757 S\n0.406173 0.298888 0.091551 S\n0.353612 0.068398 0.430757 S\n",
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"elements": [
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],
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"density_atomic": 0.047532103742727885,
"volume": 589.0755467410555,
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"formula_full": "Li12 Bi4 S12",
"formula_reduced": "Li3BiS3",
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"updated_at": "2021-11-28T01:36:32.090000Z",
"spacegroup": 14
},
{
"id": "mp-1225953",
"created_at": "2022-09-04T14:40:24.152622Z",
"structure_string": "Cu8 Sn4 Se12\n1.0\n2.889290 -2.889290 5.737434\n-2.889290 2.889290 5.737434\n-11.501966 -5.723385 0.000000\nCu Sn Se\n8 4 12\ndirect\n0.264347 0.243450 0.499578 Cu\n0.907944 0.574610 0.833333 Cu\n0.576783 0.931014 0.167089 Cu\n0.348102 0.659695 0.667089 Cu\n0.993028 0.014769 0.999578 Cu\n0.657944 0.324610 0.333333 Cu\n0.417362 0.084028 0.833333 Cu\n0.167362 0.834028 0.333333 Cu\n0.098808 0.400226 0.173528 Sn\n0.733559 0.765475 0.493139 Sn\n0.823753 0.175281 0.673528 Sn\n0.508614 0.490420 0.993139 Sn\n0.105130 0.648584 0.989262 Se\n0.798411 0.969400 0.322559 Se\n0.430675 0.298997 0.666548 Se\n0.632331 0.097341 0.000118 Se\n0.302733 0.465078 0.344108 Se\n0.981917 0.771797 0.677405 Se\n0.059185 0.208626 0.844108 Se\n0.699202 0.554512 0.177405 Se\n0.347460 0.882212 0.500118 Se\n0.887845 0.365869 0.489262 Se\n0.541959 0.725852 0.822559 Se\n0.215546 0.014126 0.166548 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Sn",
"Se"
],
"chemical_system": "Cu-Se-Sn",
"density": 5.613881992786904,
"density_atomic": 0.042024671625138565,
"volume": 571.0931001217756,
"volume_molar": 14.330012649992108,
"formula_full": "Cu8 Sn4 Se12",
"formula_reduced": "Cu2SnSe3",
"formula_anonymous": "AB2C3",
"energy": -103.09472064,
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"updated_at": "2021-11-28T01:34:55.383000Z",
"spacegroup": 43
}
]
}