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{
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},
{
"id": "mp-683972",
"created_at": "2022-09-04T14:39:45.905905Z",
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},
{
"id": "mp-27921",
"created_at": "2022-09-04T14:44:25.279029Z",
"structure_string": "Ti16 P8 Cl104\n1.0\n11.139691 0.000000 0.000000\n0.000000 12.129286 0.000000\n0.000000 0.000000 30.165919\nTi P Cl\n16 8 104\ndirect\n0.250000 0.235916 0.279619 Ti\n0.750000 0.764084 0.720381 Ti\n0.750000 0.735916 0.220381 Ti\n0.250000 0.264084 0.779619 Ti\n0.250000 0.090233 0.181525 Ti\n0.750000 0.909767 0.818475 Ti\n0.750000 0.590233 0.318475 Ti\n0.250000 0.409767 0.681525 Ti\n0.250000 0.588233 0.090265 Ti\n0.750000 0.411767 0.909735 Ti\n0.750000 0.088233 0.409735 Ti\n0.250000 0.911767 0.590265 Ti\n0.250000 0.727927 0.991081 Ti\n0.750000 0.272073 0.008919 Ti\n0.750000 0.227927 0.508919 Ti\n0.250000 0.772073 0.491081 Ti\n0.250000 0.731343 0.304092 P\n0.750000 0.268657 0.695908 P\n0.750000 0.231343 0.195908 P\n0.250000 0.768657 0.804092 P\n0.250000 0.307300 0.457880 P\n0.750000 0.692700 0.542120 P\n0.750000 0.807300 0.042120 P\n0.250000 0.192700 0.957880 P\n0.250000 0.136039 0.342244 Cl\n0.750000 0.863961 0.657756 Cl\n0.750000 0.636039 0.157756 Cl\n0.250000 0.363961 0.842244 Cl\n0.250000 0.293733 0.200297 Cl\n0.750000 0.706267 0.799703 Cl\n0.750000 0.793733 0.299703 Cl\n0.250000 0.206267 0.700297 Cl\n0.098432 0.350686 0.295458 Cl\n0.598432 0.649314 0.704542 Cl\n0.901568 0.850686 0.204542 Cl\n0.401568 0.149314 0.795458 Cl\n0.901568 0.649314 0.704542 Cl\n0.401568 0.350686 0.295458 Cl\n0.098432 0.149314 0.795458 Cl\n0.598432 0.850686 0.204542 Cl\n0.106467 0.099371 0.245537 Cl\n0.606467 0.900629 0.754463 Cl\n0.893533 0.599371 0.254463 Cl\n0.393533 0.400629 0.745537 Cl\n0.893533 0.900629 0.754463 Cl\n0.393533 0.099371 0.245537 Cl\n0.106467 0.400629 0.745537 Cl\n0.606467 0.599371 0.254463 Cl\n0.098372 0.113734 0.133333 Cl\n0.598372 0.886266 0.866667 Cl\n0.901628 0.613734 0.366667 Cl\n0.401628 0.386266 0.633333 Cl\n0.901628 0.886266 0.866667 Cl\n0.401628 0.113734 0.133333 Cl\n0.098372 0.386266 0.633333 Cl\n0.598372 0.613734 0.366667 Cl\n0.250000 0.906989 0.184957 Cl\n0.750000 0.093011 0.815043 Cl\n0.750000 0.406989 0.315043 Cl\n0.250000 0.593011 0.684957 Cl\n0.250000 0.405038 0.087170 Cl\n0.750000 0.594962 0.912830 Cl\n0.750000 0.905038 0.412830 Cl\n0.250000 0.094962 0.587170 Cl\n0.250000 0.792367 0.069374 Cl\n0.750000 0.207633 0.930626 Cl\n0.750000 0.292367 0.430626 Cl\n0.250000 0.707633 0.569374 Cl\n0.097787 0.614495 0.137229 Cl\n0.597787 0.385505 0.862771 Cl\n0.902213 0.114495 0.362771 Cl\n0.402213 0.885505 0.637229 Cl\n0.902213 0.385505 0.862771 Cl\n0.402213 0.614495 0.137229 Cl\n0.097787 0.885505 0.637229 Cl\n0.597787 0.114495 0.362771 Cl\n0.106883 0.595903 0.025398 Cl\n0.606883 0.404097 0.974602 Cl\n0.893117 0.095903 0.474602 Cl\n0.393117 0.904097 0.525398 Cl\n0.893117 0.404097 0.974602 Cl\n0.393117 0.595903 0.025398 Cl\n0.106883 0.904097 0.525398 Cl\n0.606883 0.095903 0.474602 Cl\n0.098716 0.843692 0.973505 Cl\n0.598716 0.156308 0.026495 Cl\n0.901284 0.343692 0.526495 Cl\n0.401284 0.656308 0.473505 Cl\n0.901284 0.156308 0.026495 Cl\n0.401284 0.843692 0.973505 Cl\n0.098716 0.656308 0.473505 Cl\n0.598716 0.343692 0.526495 Cl\n0.250000 0.626480 0.928471 Cl\n0.750000 0.373520 0.071529 Cl\n0.750000 0.126480 0.571529 Cl\n0.250000 0.873520 0.428471 Cl\n0.106795 0.823495 0.307661 Cl\n0.606795 0.176505 0.692339 Cl\n0.893205 0.323495 0.192339 Cl\n0.393205 0.676505 0.807661 Cl\n0.893205 0.176505 0.692339 Cl\n0.393205 0.823495 0.307661 Cl\n0.106795 0.676505 0.807661 Cl\n0.606795 0.323495 0.192339 Cl\n0.250000 0.626371 0.353445 Cl\n0.750000 0.373629 0.646555 Cl\n0.750000 0.126371 0.146555 Cl\n0.250000 0.873629 0.853445 Cl\n0.250000 0.649438 0.248322 Cl\n0.750000 0.350562 0.751678 Cl\n0.750000 0.149438 0.251678 Cl\n0.250000 0.850562 0.748322 Cl\n0.106723 0.351652 0.424734 Cl\n0.606723 0.648348 0.575266 Cl\n0.893277 0.851652 0.075266 Cl\n0.393277 0.148348 0.924734 Cl\n0.893277 0.648348 0.575266 Cl\n0.393277 0.351652 0.424734 Cl\n0.106723 0.148348 0.924734 Cl\n0.606723 0.851652 0.075266 Cl\n0.250000 0.379486 0.515904 Cl\n0.750000 0.620514 0.484096 Cl\n0.750000 0.879486 0.984096 Cl\n0.250000 0.120514 0.015904 Cl\n0.250000 0.147875 0.465870 Cl\n0.750000 0.852125 0.534130 Cl\n0.750000 0.647875 0.034130 Cl\n0.250000 0.352125 0.965870 Cl\n",
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"formula_full": "Ti16 P8 Cl104",
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},
{
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{
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C\n0.537675 0.858019 0.859276 C\n0.462325 0.141981 0.140724 C\n0.051702 0.757634 0.204162 C\n0.948298 0.242366 0.795838 C\n0.070587 0.575151 0.141746 C\n0.929413 0.424849 0.858254 C\n0.257865 0.721466 0.145000 C\n0.742135 0.278534 0.855000 C\n0.992036 0.919831 0.809784 C\n0.007964 0.080169 0.190216 C\n0.216234 0.864221 0.834044 C\n0.783766 0.135779 0.165956 C\n0.053371 0.698119 0.834555 C\n0.946629 0.301881 0.165445 C\n0.103408 0.066714 0.483958 Cl\n0.896592 0.933286 0.516042 Cl\n0.052720 0.721125 0.526991 Cl\n0.947280 0.278875 0.473009 Cl\n0.400653 0.562395 0.476098 Cl\n0.599347 0.437605 0.523902 Cl\n0.445716 0.222672 0.538498 Cl\n0.554284 0.777328 0.461502 Cl\n0.431652 0.897945 0.014267 Cl\n0.568348 0.102055 0.985733 Cl\n0.783669 0.949047 0.993662 Cl\n0.216331 0.050953 0.006338 Cl\n0.932345 0.601148 0.006305 Cl\n0.067655 0.398852 0.993695 Cl\n0.280215 0.556513 0.968857 Cl\n0.719785 0.443487 0.031143 Cl\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Si",
"Te",
"H",
"Pd",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Pd-Si-Te",
"density": 1.569475682305679,
"density_atomic": 0.0709820711045198,
"volume": 4057.362591969531,
"volume_molar": 8.484030778888528,
"formula_full": "Si16 Te8 H176 Pd8 C64 Cl16",
"formula_reduced": "Si2TeH22Pd(C4Cl)2",
"formula_anonymous": "ABC2D2E8F22",
"energy": -1444.43306251,
"energy_per_atom": -5.015392578159722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.60906251,
"band_gap": 1.7525,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.940000Z",
"spacegroup": 2
},
{
"id": "mp-1199451",
"created_at": "2022-09-04T14:40:52.028037Z",
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