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{
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{
"id": "mp-1211393",
"created_at": "2022-09-04T14:39:31.238063Z",
"structure_string": "La2 Ti8 Mn6 O24\n1.0\n-3.824234 -3.824234 3.824234\n-3.824234 3.824234 -3.824234\n0.000000 -7.648468 -7.648468\nLa Ti Mn O\n2 8 6 24\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.750000 0.750000 0.250000 Ti\n0.250000 0.250000 0.750000 Ti\n0.750000 0.250000 0.750000 Mn\n0.750000 0.250000 0.250000 Mn\n0.250000 0.750000 0.750000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.750000 0.250000 Mn\n0.551231 0.448769 0.257708 O\n0.051231 0.948769 0.757708 O\n0.948769 0.051231 0.242292 O\n0.448769 0.551231 0.742292 O\n0.742292 0.257708 0.448769 O\n0.242292 0.757708 0.948769 O\n0.757708 0.242292 0.051231 O\n0.257708 0.742292 0.551231 O\n0.302007 0.110946 0.404469 O\n0.802007 0.610946 0.904469 O\n0.197993 0.389054 0.095531 O\n0.697993 0.889054 0.595531 O\n0.610946 0.802007 0.095531 O\n0.110946 0.302007 0.595531 O\n0.889054 0.697993 0.404469 O\n0.389054 0.197993 0.904469 O\n0.162177 0.455701 0.353238 O\n0.662177 0.955701 0.853238 O\n0.337823 0.044299 0.146762 O\n0.837823 0.544299 0.646762 O\n0.955701 0.662177 0.146762 O\n0.455701 0.162177 0.646762 O\n0.544299 0.837823 0.353238 O\n0.044299 0.337823 0.853238 O\n",
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{
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{
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"structure_string": "Tc8 I32\n1.0\n7.004060 0.000000 0.000000\n0.000000 14.253500 0.000000\n0.000000 0.092674 16.864834\nTc I\n8 32\ndirect\n0.095259 0.373199 0.828337 Tc\n0.595259 0.126801 0.171663 Tc\n0.904741 0.626801 0.171663 Tc\n0.404741 0.873199 0.828337 Tc\n0.406663 0.626013 0.309715 Tc\n0.906663 0.873987 0.690285 Tc\n0.593337 0.373987 0.690285 Tc\n0.093337 0.126013 0.309715 Tc\n0.917607 0.267493 0.706087 I\n0.417607 0.232507 0.293913 I\n0.082393 0.732507 0.293913 I\n0.582393 0.767493 0.706087 I\n0.768002 0.479271 0.814926 I\n0.268002 0.020729 0.185074 I\n0.231998 0.520729 0.185074 I\n0.731998 0.979271 0.814926 I\n0.962517 0.255132 0.935723 I\n0.462517 0.244868 0.064277 I\n0.037483 0.744868 0.064277 I\n0.537483 0.755132 0.935723 I\n0.240838 0.489870 0.933787 I\n0.740838 0.010130 0.066213 I\n0.759162 0.510130 0.066213 I\n0.259162 0.989870 0.933787 I\n0.582192 0.734291 0.188061 I\n0.082192 0.765709 0.811939 I\n0.417808 0.265709 0.811939 I\n0.917808 0.234291 0.188061 I\n0.733023 0.519735 0.295519 I\n0.233023 0.980265 0.704481 I\n0.266977 0.480265 0.704481 I\n0.766977 0.019735 0.295519 I\n0.538729 0.743774 0.417300 I\n0.038729 0.756226 0.582700 I\n0.461271 0.256226 0.582700 I\n0.961271 0.243774 0.417300 I\n0.273433 0.505557 0.415597 I\n0.773433 0.994443 0.584403 I\n0.726567 0.494443 0.584403 I\n0.226567 0.005557 0.415597 I\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tc",
"I"
],
"chemical_system": "I-Tc",
"density": 4.778420054176908,
"density_atomic": 0.023757817542147737,
"volume": 1683.6563345533611,
"volume_molar": 25.348038595364983,
"formula_full": "Tc8 I32",
"formula_reduced": "TcI4",
"formula_anonymous": "AB4",
"energy": -143.46917336,
"energy_per_atom": -3.586729334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.34117336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.791000Z",
"spacegroup": 14
},
{
"id": "mp-3448",
"created_at": "2022-09-04T14:39:31.211814Z",
"structure_string": "K1 Mg1 F3\n1.0\n4.053446 0.000000 0.000000\n0.000000 4.053446 0.000000\n0.000000 0.000000 4.053446\nK Mg F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Mg",
"F"
],
"chemical_system": "F-K-Mg",
"density": 3.0019056150266654,
"density_atomic": 0.07507525727782051,
"volume": 66.59983836615037,
"volume_molar": 8.021472024684117,
"formula_full": "K1 Mg1 F3",
"formula_reduced": "KMgF3",
"formula_anonymous": "ABC3",
"energy": -26.18439934,
"energy_per_atom": -5.236879868,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.798399340000003,
"band_gap": 6.9537,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.918000Z",
"spacegroup": 221
}
]
}