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{
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{
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"structure_string": "K16 Ti8 P4 O16 F36\n1.0\n11.162715 0.000000 0.000000\n0.000000 5.937052 0.000000\n0.000000 5.598994 19.710294\nK Ti P O F\n16 8 4 16 36\ndirect\n0.046270 0.657075 0.832718 K\n0.453730 0.657075 0.332718 K\n0.268918 0.456377 0.515756 K\n0.731082 0.543623 0.484244 K\n0.756020 0.127950 0.859810 K\n0.768918 0.543623 0.984244 K\n0.455888 0.640697 0.848511 K\n0.044112 0.640697 0.348511 K\n0.243980 0.872050 0.140190 K\n0.955888 0.359303 0.651489 K\n0.544112 0.359303 0.151489 K\n0.546270 0.342925 0.667282 K\n0.256020 0.872050 0.640190 K\n0.231082 0.456377 0.015756 K\n0.743980 0.127950 0.359810 K\n0.953730 0.342925 0.167282 K\n0.000000 0.000000 0.500000 Ti\n0.746158 0.719270 0.754918 Ti\n0.253842 0.280730 0.245082 Ti\n0.246158 0.280730 0.745082 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.753842 0.719270 0.254918 Ti\n0.500000 0.000000 0.500000 Ti\n0.752497 0.955269 0.591558 P\n0.252497 0.044731 0.908442 P\n0.747503 0.955269 0.091558 P\n0.247503 0.044731 0.408442 P\n0.161219 0.077925 0.963300 O\n0.377048 0.120409 0.930610 O\n0.749188 0.200212 0.099835 O\n0.622952 0.879591 0.069390 O\n0.838781 0.922075 0.036700 O\n0.249188 0.799788 0.400165 O\n0.338781 0.077925 0.463300 O\n0.219783 0.236047 0.841042 O\n0.719783 0.763953 0.658958 O\n0.280217 0.236047 0.341042 O\n0.122952 0.120409 0.430610 O\n0.250812 0.799788 0.900165 O\n0.661219 0.922075 0.536700 O\n0.750812 0.200212 0.599835 O\n0.877048 0.879591 0.569390 O\n0.780217 0.763953 0.158958 O\n0.960755 0.852056 0.931668 F\n0.441771 0.712549 0.557817 F\n0.770387 0.663917 0.851200 F\n0.132086 0.055541 0.257722 F\n0.127122 0.520400 0.723933 F\n0.138010 0.520878 0.239947 F\n0.039245 0.147944 0.068332 F\n0.367914 0.055541 0.757722 F\n0.901840 0.257872 0.456240 F\n0.941771 0.287451 0.942183 F\n0.460755 0.147944 0.568332 F\n0.867914 0.944459 0.742278 F\n0.372878 0.520400 0.223933 F\n0.361990 0.520878 0.739947 F\n0.928362 0.827432 0.444045 F\n0.868900 0.944476 0.262236 F\n0.729613 0.663917 0.351200 F\n0.098160 0.742128 0.543760 F\n0.071638 0.172568 0.555955 F\n0.401840 0.742128 0.043760 F\n0.539245 0.852056 0.431668 F\n0.558229 0.287451 0.442183 F\n0.632086 0.944459 0.242278 F\n0.270387 0.336083 0.648800 F\n0.428362 0.172568 0.055955 F\n0.861990 0.479122 0.760053 F\n0.131100 0.055524 0.737764 F\n0.058229 0.712549 0.057817 F\n0.229613 0.336083 0.148800 F\n0.872878 0.479600 0.276067 F\n0.631100 0.944476 0.762236 F\n0.638010 0.479122 0.260053 F\n0.598160 0.257872 0.956240 F\n0.368900 0.055524 0.237764 F\n0.571638 0.827432 0.944045 F\n0.627122 0.479600 0.776067 F\n",
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{
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"structure_string": "Fe4 O4 F4\n1.0\n0.000001 -0.000013 3.964685\n4.458375 -4.449380 0.000016\n4.458772 4.449021 -0.000013\nFe O F\n4 4 4\ndirect\n0.999995 0.749477 0.492975 Fe\n0.499998 0.492979 0.749719 Fe\n0.999997 0.750530 0.007007 Fe\n0.499997 0.007011 0.750290 Fe\n0.500000 0.750493 0.538594 O\n0.999997 0.538591 0.750642 O\n0.999998 0.961414 0.749362 O\n0.499998 0.749508 0.961410 O\n0.500003 0.250206 0.949997 F\n0.000009 0.949994 0.250352 F\n0.000006 0.550008 0.249645 F\n0.500002 0.249790 0.550008 F\n",
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{
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"structure_string": "Ce4 Se8\n1.0\n2.053819 -3.557320 0.000000\n2.053819 3.557320 0.000000\n0.000000 0.000000 26.608491\nCe Se\n4 8\ndirect\n0.333333 0.666667 0.881033 Ce\n0.666667 0.333333 0.381033 Ce\n0.333333 0.666667 0.623806 Ce\n0.666667 0.333333 0.123806 Ce\n0.000000 0.000000 0.444357 Se\n0.000000 0.000000 0.944357 Se\n0.000000 0.000000 0.317494 Se\n0.000000 0.000000 0.817494 Se\n0.333333 0.666667 0.187122 Se\n0.666667 0.333333 0.687122 Se\n0.333333 0.666667 0.060187 Se\n0.666667 0.333333 0.560187 Se\n",
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{
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{
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{
"id": "mp-601228",
"created_at": "2022-09-04T14:42:44.155277Z",
"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n7.523702 0.000000 0.000000\n0.000000 10.270202 0.000000\n0.000000 3.880837 9.979615\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.030971 0.498354 0.768725 Na\n0.469029 0.498354 0.268725 Na\n0.969029 0.501646 0.231275 Na\n0.530971 0.501646 0.731275 Na\n0.760302 0.220798 0.417173 H\n0.239051 0.834655 0.514394 H\n0.260302 0.779202 0.082827 H\n0.739051 0.165345 0.985606 H\n0.239698 0.779202 0.582827 H\n0.260949 0.834655 0.014394 H\n0.760949 0.165345 0.485606 H\n0.739698 0.220798 0.917173 H\n0.691358 0.856541 0.394666 C\n0.308642 0.143459 0.605334 C\n0.191358 0.143459 0.105334 C\n0.808642 0.856541 0.894666 C\n0.671536 0.693517 0.936766 S\n0.171536 0.306483 0.563234 S\n0.328464 0.306483 0.063234 S\n0.828464 0.693517 0.436766 S\n0.238051 0.520721 0.116268 O\n0.725010 0.636485 0.337212 O\n0.506204 0.265791 0.107401 O\n0.261949 0.520721 0.616268 O\n0.774990 0.636485 0.837212 O\n0.294194 0.389556 0.923701 O\n0.705806 0.610444 0.076299 O\n0.274990 0.363515 0.662788 O\n0.738051 0.479279 0.383732 O\n0.761949 0.479279 0.883732 O\n0.205806 0.389556 0.423701 O\n0.493796 0.734209 0.892599 O\n0.225010 0.363515 0.162788 O\n0.006204 0.734209 0.392599 O\n0.794194 0.610444 0.576299 O\n0.993796 0.265791 0.607401 O\n0.270824 0.055649 0.730114 F\n0.766742 0.917746 0.983135 F\n0.229176 0.055649 0.230114 F\n0.233258 0.082254 0.016865 F\n0.017070 0.175380 0.095922 F\n0.733258 0.917746 0.483135 F\n0.982930 0.824620 0.904078 F\n0.266742 0.082254 0.516865 F\n0.517070 0.824620 0.404078 F\n0.482930 0.175380 0.595922 F\n0.770824 0.944351 0.769886 F\n0.729176 0.944351 0.269886 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Na-O-S",
"density": 1.6372228894978231,
"density_atomic": 0.06224677835779934,
"volume": 771.1242455648428,
"volume_molar": 9.674622396333938,
"formula_full": "Na4 H8 C4 S4 O16 F12",
"formula_reduced": "NaH2CSO4F3",
"formula_anonymous": "ABCD2E3F4",
"energy": -247.27038333,
"energy_per_atom": -5.151466319374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.28638333,
"band_gap": 3.1436,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.125000Z",
"spacegroup": 14
}
]
}