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{
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{
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{
"id": "mp-556539",
"created_at": "2022-09-04T14:42:48.729916Z",
"structure_string": "Ba1 Sb2 Xe5 F22\n1.0\n0.000000 7.027662 7.144897\n6.211964 0.000000 7.144897\n6.211964 7.027662 0.000000\nBa Sb Xe F\n1 2 5 22\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Xe\n0.500000 0.500000 0.500000 Xe\n0.000000 0.000000 0.500000 Xe\n0.000000 0.500000 0.500000 Xe\n0.500000 0.500000 0.000000 Xe\n0.762455 0.586553 0.043596 F\n0.043596 0.607395 0.762455 F\n0.705171 0.952551 0.294829 F\n0.069983 0.930017 0.701972 F\n0.237545 0.413447 0.956404 F\n0.697826 0.059968 0.940032 F\n0.607395 0.043596 0.586553 F\n0.930017 0.069983 0.298028 F\n0.940032 0.302174 0.697826 F\n0.701972 0.298028 0.069983 F\n0.059968 0.697826 0.302174 F\n0.586553 0.762455 0.607395 F\n0.294829 0.047449 0.705171 F\n0.302174 0.940032 0.059968 F\n0.352607 0.647393 0.352607 F\n0.413447 0.237545 0.392605 F\n0.647393 0.352607 0.647393 F\n0.392605 0.956404 0.413447 F\n0.047449 0.294829 0.952551 F\n0.298028 0.701972 0.930017 F\n0.956404 0.392605 0.237545 F\n0.952551 0.705171 0.047449 F\n",
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{
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"created_at": "2022-09-04T14:43:35.614295Z",
"structure_string": "Li4 Ni8 O4 F12\n1.0\n0.000000 -4.231169 -4.231217\n0.000001 4.305662 -4.305701\n8.607900 0.000001 -0.000002\nLi Ni O F\n4 8 4 12\ndirect\n0.750000 0.027280 0.106271 Li\n0.750000 0.527280 0.393729 Li\n0.250000 0.472720 0.606271 Li\n0.250000 0.972720 0.893729 Li\n0.500000 0.499999 0.000001 Ni\n0.999999 0.500000 0.999999 Ni\n0.250001 0.246011 0.261758 Ni\n0.250001 0.746011 0.238240 Ni\n0.999999 0.000001 0.500001 Ni\n0.499999 0.999999 0.500000 Ni\n0.749999 0.753989 0.738242 Ni\n0.750000 0.253989 0.761759 Ni\n0.749997 0.292024 0.985694 O\n0.749997 0.792024 0.514306 O\n0.250003 0.207976 0.485693 O\n0.250003 0.707976 0.014306 O\n0.750004 0.750116 0.980088 F\n0.011667 0.995049 0.248785 F\n0.488330 0.995048 0.248786 F\n0.488330 0.495048 0.251214 F\n0.011667 0.495049 0.251215 F\n0.750003 0.250116 0.519911 F\n0.249997 0.749884 0.480088 F\n0.511671 0.504952 0.748786 F\n0.988333 0.504951 0.748785 F\n0.511670 0.004952 0.751214 F\n0.988333 0.004951 0.751215 F\n0.249997 0.249884 0.019912 F\n",
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{
"id": "mp-505270",
"created_at": "2022-09-04T14:40:19.391166Z",
"structure_string": "Ti4 S4 O20\n1.0\n6.972804 2.601094 0.000000\n-6.972804 2.601094 0.000000\n0.000000 0.038487 9.608057\nTi S O\n4 4 20\ndirect\n0.588608 0.411392 0.250000 Ti\n0.411392 0.588608 0.750000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.639913 0.856484 0.065662 S\n0.143516 0.360087 0.434338 S\n0.360087 0.143516 0.934338 S\n0.856484 0.639913 0.565662 S\n0.841886 0.146634 0.416984 O\n0.853366 0.158114 0.083016 O\n0.158114 0.853366 0.583016 O\n0.146634 0.841886 0.916984 O\n0.345221 0.204812 0.078847 O\n0.795188 0.654779 0.421153 O\n0.654779 0.795188 0.921153 O\n0.204812 0.345221 0.578847 O\n0.689293 0.753470 0.168239 O\n0.246530 0.310707 0.331761 O\n0.310707 0.246530 0.831761 O\n0.753470 0.689293 0.668239 O\n0.472412 0.130471 0.343804 O\n0.869529 0.527588 0.156196 O\n0.527588 0.869529 0.656196 O\n0.130471 0.472412 0.843804 O\n0.364561 0.733974 0.090371 O\n0.266026 0.635439 0.409629 O\n0.635439 0.266026 0.909629 O\n0.733974 0.364561 0.590371 O\n",
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{
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"structure_string": "Pb2 Br4\n1.0\n7.170836 0.000000 0.000000\n0.000000 7.170836 0.000000\n0.000000 0.000000 4.614252\nPb Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.301499 0.301499 0.000000 Br\n0.698501 0.698501 0.000000 Br\n0.198501 0.801499 0.500000 Br\n0.801499 0.198501 0.500000 Br\n",
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{
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{
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"spacegroup": 5
},
{
"id": "mp-1214237",
"created_at": "2022-09-04T14:45:28.250256Z",
"structure_string": "C8 I16\n1.0\n0.000000 -5.042429 0.000000\n-14.800541 0.000000 5.019504\n0.064632 0.000000 -13.363630\nC I\n8 16\ndirect\n0.976047 0.543668 0.505543 C\n0.023953 0.456332 0.494457 C\n0.476047 0.456332 0.994457 C\n0.523953 0.543668 0.005543 C\n0.983814 0.955974 0.971936 C\n0.016186 0.044026 0.028064 C\n0.483814 0.044026 0.528064 C\n0.516186 0.955974 0.471936 C\n0.788288 0.910756 0.825189 I\n0.211712 0.089244 0.174811 I\n0.288288 0.089244 0.674811 I\n0.711712 0.910756 0.325189 I\n0.377509 0.850519 0.524082 I\n0.622491 0.149481 0.475918 I\n0.877509 0.149481 0.975918 I\n0.122491 0.850519 0.024082 I\n0.715280 0.586020 0.890582 I\n0.284720 0.413980 0.109418 I\n0.215280 0.413980 0.609418 I\n0.784720 0.586020 0.390582 I\n0.588785 0.348782 0.858553 I\n0.411215 0.651218 0.141447 I\n0.088785 0.651218 0.641447 I\n0.911215 0.348782 0.358553 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "C-I",
"density": 3.5464778793664253,
"density_atomic": 0.024103624170680057,
"volume": 995.7008883831625,
"volume_molar": 24.98437876958522,
"formula_full": "C8 I16",
"formula_reduced": "CI2",
"formula_anonymous": "AB2",
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},
{
"id": "mp-560639",
"created_at": "2022-09-04T14:41:47.979822Z",
"structure_string": "Sb4 S4 Br12 F24\n1.0\n8.493334 0.000000 0.000000\n0.000000 9.574600 0.000000\n0.000000 0.000000 12.779312\nSb S Br F\n4 4 12 24\ndirect\n0.305566 0.962201 0.191454 Sb\n0.694434 0.462201 0.308546 Sb\n0.194434 0.037799 0.691454 Sb\n0.805566 0.537799 0.808546 Sb\n0.655303 0.026292 0.479272 S\n0.344697 0.526292 0.020728 S\n0.155303 0.473708 0.520728 S\n0.844697 0.973708 0.979272 S\n0.282704 0.681117 0.902166 Br\n0.362748 0.497867 0.621054 Br\n0.150405 0.670119 0.433700 Br\n0.637252 0.997867 0.878946 Br\n0.862748 0.002133 0.378946 Br\n0.349595 0.329881 0.933700 Br\n0.137252 0.502133 0.121054 Br\n0.849595 0.170119 0.066300 Br\n0.782704 0.818883 0.097834 Br\n0.650405 0.829881 0.566300 Br\n0.717296 0.181117 0.597834 Br\n0.217296 0.318883 0.402166 Br\n0.566135 0.453859 0.185343 F\n0.728650 0.355890 0.767595 F\n0.367169 0.119088 0.770368 F\n0.623180 0.278921 0.347512 F\n0.123180 0.221079 0.652488 F\n0.271350 0.855890 0.732405 F\n0.433865 0.953859 0.314657 F\n0.771350 0.644110 0.267595 F\n0.171941 0.966147 0.070105 F\n0.867169 0.380912 0.229632 F\n0.027628 0.952826 0.613753 F\n0.933865 0.546141 0.685343 F\n0.527628 0.547174 0.386247 F\n0.228650 0.144110 0.232405 F\n0.328059 0.033853 0.570105 F\n0.876820 0.721079 0.847512 F\n0.376820 0.778921 0.152488 F\n0.132831 0.880912 0.270368 F\n0.828059 0.466147 0.429895 F\n0.632831 0.619088 0.729632 F\n0.972372 0.452826 0.886247 F\n0.671941 0.533853 0.929895 F\n0.066135 0.046141 0.814657 F\n0.472372 0.047174 0.113753 F\n",
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"elements": [
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"Br",
"F"
],
"chemical_system": "Br-F-S-Sb",
"density": 3.2438613486317753,
"density_atomic": 0.042339561975626855,
"volume": 1039.2171753058992,
"volume_molar": 14.223436613413003,
"formula_full": "Sb4 S4 Br12 F24",
"formula_reduced": "SbS(BrF2)3",
"formula_anonymous": "ABC3D6",
"energy": -180.6096211,
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"updated_at": "2021-11-28T01:35:38.685000Z",
"spacegroup": 19
}
]
}