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{
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{
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{
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"structure_string": "Zn4 Cd4 Sb8\n1.0\n6.480964 0.000000 0.000000\n0.000000 8.101453 0.000000\n0.000000 0.000000 8.522934\nZn Cd Sb\n4 4 8\ndirect\n0.948352 0.386458 0.133581 Zn\n0.448352 0.113542 0.866419 Zn\n0.051648 0.886458 0.366419 Zn\n0.551648 0.613542 0.633581 Zn\n0.041071 0.618901 0.869159 Cd\n0.541071 0.881099 0.130841 Cd\n0.958929 0.118901 0.630841 Cd\n0.458929 0.381099 0.369159 Cd\n0.644926 0.070078 0.397757 Sb\n0.144926 0.429922 0.602243 Sb\n0.355074 0.570078 0.102243 Sb\n0.855074 0.929922 0.897757 Sb\n0.364974 0.913489 0.609732 Sb\n0.864974 0.586511 0.390268 Sb\n0.635026 0.413489 0.890268 Sb\n0.135026 0.086511 0.109732 Sb\n",
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{
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"structure_string": "Sr8 Sm4 Bi4 O24\n1.0\n8.622389 0.000000 -0.000000\n0.000000 8.622389 0.000000\n0.000000 0.000000 8.622389\nSr Sm Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.213381 0.296958 0.509654 O\n0.213381 0.703042 0.490346 O\n0.786619 0.296958 0.490346 O\n0.786619 0.703042 0.509654 O\n0.296958 0.509654 0.213381 O\n0.703042 0.490346 0.213381 O\n0.296958 0.490346 0.786619 O\n0.703042 0.509654 0.786619 O\n0.509654 0.213381 0.296958 O\n0.490346 0.213381 0.703042 O\n0.490346 0.786619 0.296958 O\n0.509654 0.786619 0.703042 O\n0.286619 0.203042 0.990346 O\n0.286619 0.796958 0.009654 O\n0.713381 0.203042 0.009654 O\n0.713381 0.796958 0.990346 O\n0.203042 0.990346 0.286619 O\n0.796958 0.009654 0.286619 O\n0.203042 0.009654 0.713381 O\n0.796958 0.990346 0.713381 O\n0.990346 0.286619 0.203042 O\n0.009654 0.286619 0.796958 O\n0.009654 0.713381 0.203042 O\n0.990346 0.713381 0.796958 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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"created_at": "2022-09-04T14:40:09.369956Z",
"structure_string": "Na4 Mo4 As4 O32\n1.0\n10.499786 0.052165 1.058824\n-5.027573 8.754404 -4.133441\n0.190045 -0.270524 7.281205\nNa Mo As O\n4 4 4 32\ndirect\n0.846014 0.547595 0.015122 Na\n0.153986 0.452405 0.984878 Na\n0.782509 0.976648 0.088296 Na\n0.217491 0.023352 0.911704 Na\n0.838581 0.675621 0.595084 Mo\n0.161419 0.324379 0.404916 Mo\n0.638804 0.294683 0.509135 Mo\n0.361196 0.705317 0.490865 Mo\n0.741576 0.936023 0.575641 As\n0.258424 0.063977 0.424359 As\n0.498182 0.556333 0.776304 As\n0.501818 0.443667 0.223696 As\n0.973124 0.825507 0.795776 O\n0.026876 0.174493 0.204224 O\n0.927432 0.628239 0.379609 O\n0.072568 0.371761 0.620391 O\n0.730279 0.249011 0.297432 O\n0.269721 0.750989 0.702568 O\n0.653506 0.207428 0.648072 O\n0.346494 0.792572 0.351928 O\n0.791222 0.507955 0.668986 O\n0.208778 0.492045 0.331014 O\n0.799647 0.799477 0.490343 O\n0.200353 0.200523 0.509657 O\n0.437133 0.143068 0.364508 O\n0.562867 0.856932 0.635492 O\n0.671172 0.707569 0.806709 O\n0.328828 0.292431 0.193291 O\n0.496721 0.383898 0.726300 O\n0.503279 0.616102 0.273700 O\n0.615984 0.471432 0.407084 O\n0.384016 0.528568 0.592916 O\n0.406321 0.593283 0.988635 O\n0.593679 0.406717 0.011365 O\n0.835454 0.063305 0.825274 O\n0.164546 0.936695 0.174726 O\n0.777415 0.014779 0.411579 O\n0.222585 0.985221 0.588421 O\n0.883305 0.290555 0.956845 O\n0.116695 0.709445 0.043155 O\n0.935162 0.835584 0.164526 O\n0.064838 0.164416 0.835474 O\n0.503880 0.955845 0.026913 O\n0.496120 0.044155 0.973087 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Mo",
"As",
"O"
],
"chemical_system": "As-Mo-Na-O",
"density": 3.243494838560561,
"density_atomic": 0.06675870671808336,
"volume": 659.0900597551786,
"volume_molar": 9.020757075823857,
"formula_full": "Na4 Mo4 As4 O32",
"formula_reduced": "NaMoAsO8",
"formula_anonymous": "ABCD8",
"energy": -266.50960594,
"energy_per_atom": -6.057036498636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.54960594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.054474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.443000Z",
"spacegroup": 2
},
{
"id": "mp-752639",
"created_at": "2022-09-04T14:40:09.034821Z",
"structure_string": "Li4 V4 O8 F8\n1.0\n5.016403 0.000000 0.000000\n0.000000 7.470565 0.000000\n0.000000 1.649133 7.370230\nLi V O F\n4 4 8 8\ndirect\n0.255112 0.365346 0.371769 Li\n0.244888 0.865346 0.371769 Li\n0.755112 0.134654 0.628231 Li\n0.744888 0.634654 0.628231 Li\n0.739855 0.183829 0.207309 V\n0.760145 0.683829 0.207309 V\n0.239855 0.316171 0.792691 V\n0.260145 0.816171 0.792691 V\n0.465472 0.094654 0.310108 O\n0.935431 0.202603 0.383895 O\n0.034528 0.594654 0.310108 O\n0.564569 0.702603 0.383895 O\n0.435431 0.297397 0.616105 O\n0.965472 0.405346 0.689892 O\n0.064569 0.797397 0.616105 O\n0.534528 0.905346 0.689892 O\n0.072447 0.284008 0.039203 F\n0.427553 0.784008 0.039203 F\n0.611099 0.444965 0.183502 F\n0.888901 0.944965 0.183502 F\n0.111099 0.055035 0.816498 F\n0.388901 0.555035 0.816498 F\n0.572447 0.215992 0.960797 F\n0.927553 0.715992 0.960797 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.0752354814432947,
"density_atomic": 0.08689290825687969,
"volume": 276.202057008488,
"volume_molar": 6.93053193961108,
"formula_full": "Li4 V4 O8 F8",
"formula_reduced": "LiV(OF)2",
"formula_anonymous": "ABC2D2",
"energy": -161.62429096,
"energy_per_atom": -6.7343454566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.63229096,
"band_gap": 2.4689,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.661000Z",
"spacegroup": 14
}
]
}