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{
"id": "mp-560359",
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"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.573695 0.000000 0.000000\n-2.978974 10.441969 0.000000\n-2.464395 -3.387639 17.834545\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.294747 0.985438 0.144100 Te\n0.705253 0.014562 0.855900 Te\n0.364420 0.129850 0.602512 Te\n0.767434 0.960415 0.138099 Te\n0.627072 0.353538 0.058441 Te\n0.662350 0.373172 0.391488 Te\n0.895566 0.261240 0.618045 Te\n0.104434 0.738760 0.381955 Te\n0.232566 0.039585 0.861901 Te\n0.372928 0.646462 0.941559 Te\n0.337650 0.626828 0.608512 Te\n0.635580 0.870150 0.397488 Te\n0.871336 0.710888 0.622970 Te\n0.128664 0.289112 0.377030 Te\n0.143367 0.456640 0.131352 S\n0.856633 0.543360 0.868648 S\n0.536895 0.373824 0.754137 Xe\n0.463105 0.626176 0.245863 Xe\n0.096558 0.320833 0.040810 Cl\n0.903442 0.679167 0.959190 Cl\n0.873591 0.423799 0.883456 O\n0.360886 0.234851 0.699525 O\n0.676256 0.990664 0.050023 O\n0.903353 0.627437 0.532339 O\n0.126409 0.576201 0.116544 O\n0.828566 0.371007 0.443636 O\n0.171434 0.628993 0.556364 O\n0.730770 0.549268 0.827094 O\n0.269230 0.450732 0.172906 O\n0.020028 0.576829 0.407085 O\n0.979972 0.423171 0.592915 O\n0.587388 0.188152 0.997897 O\n0.555086 0.956210 0.902337 O\n0.639114 0.765149 0.300475 O\n0.096647 0.372563 0.467661 O\n0.323744 0.009336 0.949977 O\n0.444914 0.043790 0.097663 O\n0.412612 0.811848 0.002103 O\n0.942447 0.742813 0.328184 F\n0.448326 0.333355 0.068710 F\n0.319310 0.957693 0.796622 F\n0.133182 0.070915 0.777946 F\n0.057553 0.257187 0.671816 F\n0.462808 0.280603 0.573288 F\n0.602898 0.911682 0.765748 F\n0.833115 0.794229 0.710524 F\n0.139082 0.125866 0.921049 F\n0.767066 0.553650 0.644544 F\n0.387360 0.549342 0.523398 F\n0.204481 0.156547 0.563061 F\n0.230808 0.123646 0.122403 F\n0.190718 0.609025 0.947839 F\n0.022641 0.695286 0.683024 F\n0.866818 0.929085 0.222054 F\n0.420142 0.791840 0.589199 F\n0.332281 0.476458 0.886402 F\n0.864608 0.349672 0.707095 F\n0.860918 0.874134 0.078951 F\n0.902283 0.117609 0.145672 F\n0.034695 0.393736 0.176276 F\n0.360674 0.201247 0.865194 F\n0.303203 0.705072 0.698302 F\n0.274966 0.743211 0.429292 F\n0.282674 0.267446 0.430077 F\n0.366638 0.030873 0.511719 F\n0.633362 0.969127 0.488281 F\n0.496424 0.368604 0.336789 F\n0.166885 0.205771 0.289476 F\n0.696797 0.294928 0.301698 F\n0.551674 0.666645 0.931290 F\n0.639326 0.798753 0.134806 F\n0.232934 0.446350 0.355456 F\n0.717326 0.732554 0.569923 F\n0.918890 0.160460 0.531913 F\n0.397102 0.088318 0.234252 F\n0.475993 0.897306 0.355239 F\n0.097717 0.882391 0.854328 F\n0.725034 0.256789 0.570708 F\n0.398543 0.576197 0.028652 F\n0.680690 0.042307 0.203378 F\n0.818112 0.122941 0.942861 F\n0.667719 0.523542 0.113598 F\n0.266380 0.983578 0.634696 F\n0.847632 0.066842 0.805624 F\n0.349562 0.842782 0.168611 F\n0.769192 0.876354 0.877597 F\n0.965305 0.606264 0.823724 F\n0.135392 0.650328 0.292905 F\n0.612640 0.450658 0.476602 F\n0.181888 0.877059 0.057139 F\n0.537192 0.719397 0.426712 F\n0.661960 0.299087 0.149528 F\n0.579858 0.208160 0.410801 F\n0.650438 0.157218 0.831389 F\n0.029924 0.125082 0.390675 F\n0.271949 0.461386 0.633508 F\n0.977359 0.304714 0.316976 F\n0.081110 0.839540 0.468087 F\n0.809282 0.390975 0.052161 F\n0.524007 0.102694 0.644761 F\n0.733620 0.016422 0.365304 F\n0.728051 0.538614 0.366492 F\n0.186792 0.894740 0.352137 F\n0.813208 0.105260 0.647863 F\n0.601457 0.423803 0.971348 F\n0.338040 0.700913 0.850472 F\n0.152368 0.933158 0.194376 F\n0.795519 0.843453 0.436939 F\n0.970076 0.874918 0.609325 F\n0.503576 0.631396 0.663211 F\n",
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"volume_molar": 10.587760094983123,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
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},
{
"id": "mp-560794",
"created_at": "2022-09-04T14:45:00.405645Z",
"structure_string": "Ba8 Nb8 Te8 P8 O64\n1.0\n6.852950 0.000000 0.000000\n0.000000 7.695091 0.000000\n0.000000 0.000000 27.856484\nBa Nb Te P O\n8 8 8 8 64\ndirect\n0.969529 0.357730 0.801039 Ba\n0.469529 0.142270 0.198961 Ba\n0.530471 0.642270 0.301039 Ba\n0.469529 0.357730 0.698961 Ba\n0.969529 0.142270 0.301039 Ba\n0.030471 0.857730 0.698961 Ba\n0.530471 0.857730 0.801039 Ba\n0.030471 0.642270 0.198961 Ba\n0.236284 0.584441 0.435341 Nb\n0.736284 0.915559 0.564659 Nb\n0.763716 0.084441 0.064659 Nb\n0.763716 0.415559 0.564659 Nb\n0.263716 0.415559 0.935341 Nb\n0.263716 0.084441 0.435341 Nb\n0.236284 0.915559 0.935341 Nb\n0.736284 0.584441 0.064659 Nb\n0.292772 0.638559 0.572507 Te\n0.792772 0.861441 0.427493 Te\n0.707228 0.361441 0.427493 Te\n0.292772 0.861441 0.072507 Te\n0.792772 0.638559 0.927493 Te\n0.207228 0.138559 0.572507 Te\n0.707228 0.138559 0.927493 Te\n0.207228 0.361441 0.072507 Te\n0.034974 0.822881 0.823124 P\n0.465026 0.322881 0.823124 P\n0.965026 0.322881 0.676876 P\n0.465026 0.177119 0.323124 P\n0.534974 0.822881 0.676876 P\n0.534974 0.677119 0.176876 P\n0.965026 0.177119 0.176876 P\n0.034974 0.677119 0.323124 P\n0.972532 0.049218 0.417235 O\n0.821144 0.850653 0.068438 O\n0.190413 0.886472 0.860721 O\n0.690413 0.886472 0.639279 O\n0.027468 0.950782 0.582765 O\n0.146342 0.713236 0.785534 O\n0.958824 0.667174 0.440435 O\n0.527468 0.549218 0.417235 O\n0.678856 0.149347 0.568438 O\n0.027468 0.549218 0.082765 O\n0.716509 0.406945 0.496537 O\n0.678856 0.350653 0.068438 O\n0.178856 0.350653 0.431562 O\n0.458824 0.667174 0.059565 O\n0.458824 0.832826 0.559565 O\n0.646342 0.713236 0.714466 O\n0.283491 0.593055 0.503463 O\n0.874739 0.706832 0.848054 O\n0.125261 0.293168 0.151946 O\n0.931244 0.523312 0.298598 O\n0.431244 0.523312 0.201402 O\n0.068756 0.476688 0.701402 O\n0.321144 0.850653 0.431562 O\n0.190413 0.613528 0.360721 O\n0.216509 0.093055 0.503463 O\n0.283491 0.906945 0.003463 O\n0.809587 0.386472 0.639279 O\n0.783491 0.906945 0.496537 O\n0.625261 0.206832 0.848054 O\n0.041176 0.167174 0.059565 O\n0.958824 0.832826 0.940435 O\n0.541176 0.167174 0.440435 O\n0.353658 0.286764 0.285534 O\n0.353658 0.213236 0.785534 O\n0.374739 0.706832 0.651946 O\n0.690413 0.613528 0.139279 O\n0.931244 0.976688 0.798598 O\n0.472532 0.049218 0.082765 O\n0.068756 0.023312 0.201402 O\n0.472532 0.450782 0.582765 O\n0.821144 0.649347 0.568438 O\n0.431244 0.976688 0.701402 O\n0.178856 0.149347 0.931562 O\n0.809587 0.113528 0.139279 O\n0.374739 0.793168 0.151946 O\n0.146342 0.786764 0.285534 O\n0.321144 0.649347 0.931562 O\n0.716509 0.093055 0.996537 O\n0.541176 0.332826 0.940435 O\n0.783491 0.593055 0.996537 O\n0.568756 0.023312 0.298598 O\n0.309587 0.113528 0.360721 O\n0.527468 0.950782 0.917235 O\n0.646342 0.786764 0.214466 O\n0.309587 0.386472 0.860721 O\n0.853658 0.213236 0.714466 O\n0.125261 0.206832 0.651946 O\n0.216509 0.406945 0.003463 O\n0.625261 0.293168 0.348054 O\n0.853658 0.286764 0.214466 O\n0.041176 0.332826 0.559565 O\n0.972532 0.450782 0.917235 O\n0.874739 0.793168 0.348054 O\n0.568756 0.476688 0.798598 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:40:57.269752Z",
"structure_string": "H4 Pb4 C4 S4 N4 O4\n1.0\n4.292246 0.000000 0.000000\n0.000000 8.747486 0.000000\n0.000000 0.000000 11.280141\nH Pb C S N O\n4 4 4 4 4 4\ndirect\n0.750000 0.691635 0.439679 H\n0.750000 0.191635 0.060321 H\n0.250000 0.308365 0.560321 H\n0.250000 0.808365 0.939679 H\n0.750000 0.362743 0.395819 Pb\n0.750000 0.862743 0.104181 Pb\n0.250000 0.637257 0.604181 Pb\n0.250000 0.137257 0.895819 Pb\n0.750000 0.053483 0.624890 C\n0.750000 0.553483 0.875110 C\n0.250000 0.946517 0.375110 C\n0.250000 0.446517 0.124890 C\n0.750000 0.921225 0.727239 S\n0.750000 0.421225 0.772761 S\n0.250000 0.078775 0.272761 S\n0.250000 0.578775 0.227239 S\n0.750000 0.153342 0.553770 N\n0.750000 0.653342 0.946230 N\n0.250000 0.846658 0.446230 N\n0.250000 0.346658 0.053770 N\n0.750000 0.607122 0.496044 O\n0.750000 0.107122 0.003956 O\n0.250000 0.392878 0.503956 O\n0.250000 0.892878 0.996044 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-S",
"density": 4.427125092702363,
"density_atomic": 0.0566668214287811,
"volume": 423.52825506832454,
"volume_molar": 10.627278199410975,
"formula_full": "H4 Pb4 C4 S4 N4 O4",
"formula_reduced": "HPbCSNO",
"formula_anonymous": "ABCDEF",
"energy": -151.15205450000002,
"energy_per_atom": -6.298002270833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.9480545,
"band_gap": 3.4588,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.423000Z",
"spacegroup": 62
}
]
}