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{
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"structure_string": "Te24 C96 F192\n1.0\n-13.777147 -13.777147 -0.000000\n-13.777147 0.000000 -13.777147\n-0.000000 -13.777147 -13.777147\nTe C F\n24 96 192\ndirect\n0.250000 0.750000 0.971526 Te\n0.528474 0.971526 0.750000 Te\n0.971526 0.528474 0.250000 Te\n0.750000 0.250000 0.528474 Te\n0.971526 0.250000 0.750000 Te\n0.750000 0.528474 0.971526 Te\n0.250000 0.971526 0.528474 Te\n0.528474 0.750000 0.250000 Te\n0.750000 0.971526 0.250000 Te\n0.971526 0.750000 0.528474 Te\n0.528474 0.250000 0.971526 Te\n0.250000 0.528474 0.750000 Te\n0.750000 0.250000 0.028474 Te\n0.471526 0.028474 0.250000 Te\n0.028474 0.471526 0.750000 Te\n0.250000 0.750000 0.471526 Te\n0.028474 0.750000 0.250000 Te\n0.250000 0.471526 0.028474 Te\n0.750000 0.028474 0.471526 Te\n0.471526 0.250000 0.750000 Te\n0.250000 0.028474 0.750000 Te\n0.028474 0.250000 0.471526 Te\n0.471526 0.750000 0.028474 Te\n0.750000 0.471526 0.250000 Te\n0.155732 0.766940 0.932801 C\n0.644527 0.932801 0.766940 C\n0.932801 0.644527 0.155732 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"nsites": 312,
"nelements": 3,
"elements": [
"Te",
"C",
"F"
],
"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
"volume_molar": 10.094950201087851,
"formula_full": "Te24 C96 F192",
"formula_reduced": "Te(CF2)4",
"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
"energy_per_atom": -5.58379023849359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1653.43855441,
"band_gap": 3.5365,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
},
{
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"created_at": "2022-09-04T14:41:45.121252Z",
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"updated_at": "2021-11-28T01:35:37.933000Z",
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},
{
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O\n0.323372 0.409486 0.594870 O\n0.323372 0.594870 0.409486 O\n0.324762 0.256156 0.493074 O\n0.324762 0.493074 0.256156 O\n0.335213 0.257210 0.750380 O\n0.335213 0.750380 0.257210 O\n0.473705 0.196985 0.511284 O\n0.473705 0.511284 0.196985 O\n0.136834 0.100060 0.435432 O\n0.136834 0.435432 0.100060 O\n0.252994 0.984553 0.425183 O\n0.252994 0.425183 0.984553 O\n0.109944 0.012159 0.513726 O\n0.109944 0.513726 0.012159 O\n0.106293 0.498615 0.498615 O\n0.077165 0.088900 0.661639 O\n0.077165 0.661639 0.088900 O\n0.065956 0.351875 0.431003 O\n0.065956 0.431003 0.351875 O\n0.121189 0.194828 0.590738 O\n0.121189 0.590738 0.194828 O\n0.104743 0.248090 0.493160 O\n0.104743 0.493160 0.248090 O\n0.235994 0.146748 0.667269 O\n0.235994 0.667269 0.146748 O\n0.225346 0.346391 0.478721 O\n0.225346 0.478721 0.346391 O\n0.842284 0.911788 0.575845 O\n0.842284 0.575845 0.911788 O\n0.850807 0.926269 0.348854 O\n0.850807 0.348854 0.926269 O\n0.846513 0.657435 0.579847 O\n0.846513 0.579847 0.657435 O\n0.862179 0.822888 0.422327 O\n0.862179 0.422327 0.822888 O\n0.879015 0.763917 0.515407 O\n0.879015 0.515407 0.763917 O\n0.987888 0.826496 0.322901 O\n0.987888 0.322901 0.826496 O\n0.999125 0.663980 0.519583 O\n0.999125 0.519583 0.663980 O\n0.588307 0.904839 0.336210 O\n0.588307 0.336210 0.904839 O\n0.575723 0.658101 0.565346 O\n0.575723 0.565346 0.658101 O\n0.627942 0.916291 0.576772 O\n0.627942 0.576772 0.916291 O\n0.619030 0.812107 0.396012 O\n0.619030 0.396012 0.812107 O\n0.606822 0.594860 0.412736 O\n0.606822 0.412736 0.594860 O\n0.587991 0.747488 0.502167 O\n0.587991 0.502167 0.747488 O\n0.615673 0.756657 0.243966 O\n0.615673 0.243966 0.756657 O\n0.744700 0.797615 0.488367 O\n0.744700 0.488367 0.797615 O\n0.353239 0.925679 0.583550 O\n0.353239 0.583550 0.925679 O\n0.376729 0.923893 0.346540 O\n0.376729 0.346540 0.923893 O\n0.357514 0.665439 0.586234 O\n0.357514 0.586234 0.665439 O\n0.360053 0.830189 0.429712 O\n0.360053 0.429712 0.830189 O\n0.347141 0.772362 0.524245 O\n0.347141 0.524245 0.772362 O\n0.490061 0.798228 0.324008 O\n0.490061 0.324008 0.798228 O\n0.473295 0.651901 0.465168 O\n0.473295 0.465168 0.651901 O\n0.106017 0.916065 0.343280 O\n0.106017 0.343280 0.916065 O\n0.134668 0.666949 0.574036 O\n0.134668 0.574036 0.666949 O\n0.088251 0.931618 0.585126 O\n0.088251 0.585126 0.931618 O\n0.099916 0.826850 0.409994 O\n0.099916 0.409994 0.826850 O\n0.111747 0.606668 0.420160 O\n0.111747 0.420160 0.606668 O\n0.102758 0.758961 0.518088 O\n0.102758 0.518088 0.758961 O\n0.116439 0.763757 0.257725 O\n0.116439 0.257725 0.763757 O\n0.233685 0.846816 0.505894 O\n0.233685 0.505894 0.846816 O\n0.718615 0.615973 0.615973 O\n0.402755 0.519610 0.519610 O\n0.258794 0.552861 0.552861 O\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.410503454805189,
"density_atomic": 0.04179113563571236,
"volume": 5168.56019139663,
"volume_molar": 14.410091203297709,
"formula_full": "Al36 P36 O144",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1709.74697252,
"energy_per_atom": -7.915495243148149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1610.81897252,
"band_gap": 5.6258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.050000Z",
"spacegroup": 8
},
{
"id": "mp-1198755",
"created_at": "2022-09-04T14:47:38.558559Z",
"structure_string": "Cd8 Si24 As8 H216 C72 I16\n1.0\n15.974988 0.000000 0.000000\n0.000000 16.772455 0.000000\n0.000000 0.000000 19.225889\nCd Si As H C I\n8 24 8 216 72 16\ndirect\n0.304924 0.218742 0.329201 Cd\n0.195076 0.781258 0.829201 Cd\n0.804924 0.281258 0.670799 Cd\n0.695076 0.718742 0.170799 Cd\n0.134188 0.257999 0.171248 Cd\n0.365812 0.742001 0.671248 Cd\n0.634188 0.242001 0.828752 Cd\n0.865812 0.757999 0.328752 Cd\n0.550499 0.216356 0.398762 Si\n0.949501 0.783644 0.898762 Si\n0.050499 0.283644 0.601238 Si\n0.449501 0.716356 0.101238 Si\n0.425296 0.417319 0.410091 Si\n0.074704 0.582681 0.910091 Si\n0.925296 0.082681 0.589909 Si\n0.574704 0.917319 0.089909 Si\n0.501843 0.334578 0.228246 Si\n0.998157 0.665422 0.728246 Si\n0.001843 0.165422 0.771754 Si\n0.498157 0.834578 0.271754 Si\n0.998364 0.075589 0.087338 Si\n0.501636 0.924411 0.587338 Si\n0.498364 0.424411 0.912662 Si\n0.001636 0.575589 0.412662 Si\n0.888311 0.286454 0.103933 Si\n0.611689 0.713546 0.603933 Si\n0.388311 0.213546 0.896067 Si\n0.111689 0.786454 0.396067 Si\n0.927734 0.159791 0.271991 Si\n0.572266 0.840209 0.771991 Si\n0.427734 0.340209 0.728009 Si\n0.072266 0.659791 0.228009 Si\n0.448967 0.299339 0.341030 As\n0.051033 0.700661 0.841030 As\n0.948967 0.200661 0.658970 As\n0.551033 0.799339 0.158970 As\n0.982269 0.192617 0.158996 As\n0.517731 0.807383 0.658996 As\n0.482269 0.307383 0.841004 As\n0.017731 0.692617 0.341004 As\n0.468588 0.179599 0.503854 H\n0.031412 0.820401 0.003854 H\n0.968588 0.320401 0.496146 H\n0.531412 0.679599 0.996146 H\n0.516812 0.274620 0.515833 H\n0.983188 0.725380 0.015833 H\n0.016812 0.225380 0.484167 H\n0.483188 0.774620 0.984167 H\n0.578045 0.187134 0.522158 H\n0.921955 0.812866 0.022158 H\n0.078045 0.312866 0.477842 H\n0.421955 0.687134 0.977842 H\n0.676028 0.255322 0.328272 H\n0.823972 0.744678 0.828272 H\n0.176028 0.244678 0.671728 H\n0.323972 0.755322 0.171728 H\n0.703516 0.213232 0.409940 H\n0.796484 0.786768 0.909940 H\n0.203516 0.286768 0.590060 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