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{
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"elements": [
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"volume": 3268.2976793368166,
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"updated_at": "2021-11-28T01:39:24.381000Z",
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{
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"created_at": "2022-09-04T14:44:23.219442Z",
"structure_string": "Te16 As16 Se32 F96\n1.0\n8.803695 0.000000 0.000000\n0.000000 15.331748 0.000000\n0.000000 0.000000 24.199085\nTe As Se F\n16 16 32 96\ndirect\n0.075809 0.746333 0.751654 Te\n0.179320 0.599882 0.688187 Te\n0.819219 0.522644 0.062998 Te\n0.180781 0.022644 0.937002 Te\n0.944035 0.385349 0.995896 Te\n0.924191 0.246333 0.248346 Te\n0.320680 0.599882 0.188187 Te\n0.319219 0.022644 0.437002 Te\n0.820680 0.099882 0.311813 Te\n0.424191 0.746333 0.251654 Te\n0.444035 0.885349 0.504104 Te\n0.680781 0.522644 0.562998 Te\n0.055965 0.885349 0.004104 Te\n0.555965 0.385349 0.495896 Te\n0.575809 0.246333 0.748346 Te\n0.679320 0.099882 0.811813 Te\n0.745039 0.501617 0.731911 As\n0.230847 0.338982 0.627337 As\n0.754961 0.501617 0.231911 As\n0.269153 0.338982 0.127337 As\n0.208679 0.294685 0.386424 As\n0.252509 0.628941 0.521571 As\n0.247491 0.628941 0.021571 As\n0.708679 0.794685 0.113576 As\n0.791321 0.794685 0.613576 As\n0.254961 0.001617 0.268089 As\n0.291321 0.294685 0.886424 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F\n0.381470 0.927567 0.740942 F\n0.868101 0.164934 0.532656 F\n",
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"elements": [
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],
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"density": 3.8591127397609255,
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"formula_full": "Te16 As16 Se32 F96",
"formula_reduced": "TeAs(SeF3)2",
"formula_anonymous": "ABC2D6",
"energy": -724.61008575,
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"updated_at": "2021-11-28T01:36:40.901000Z",
"spacegroup": 33
},
{
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"created_at": "2022-09-04T14:39:31.738539Z",
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"formation_energy_per_atom": null,
"energy_uncorrected": -471.84150348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.425497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.031000Z",
"spacegroup": 2
},
{
"id": "mp-532120",
"created_at": "2022-09-04T14:41:23.640182Z",
"structure_string": "Sb24 Cl35 F85\n1.0\n11.077036 0.010865 0.010451\n0.010047 11.732890 -1.280002\n0.021250 -0.009898 24.904528\nCl F Sb\n35 85 24\ndirect\n0.047765 0.952069 0.362548 Cl\n0.047639 0.951723 0.862633 Cl\n0.068011 0.864792 0.031407 Cl\n0.066932 0.865783 0.532509 Cl\n0.157024 0.307874 0.170000 Cl\n0.156154 0.308770 0.670817 Cl\n0.173658 0.071792 0.247788 Cl\n0.174391 0.071847 0.750210 Cl\n0.219530 0.517652 0.359853 Cl\n0.221848 0.512365 0.856659 Cl\n0.281253 0.017205 0.109350 Cl\n0.282921 0.020051 0.611039 Cl\n0.325618 0.571709 0.498586 Cl\n0.326986 0.567795 -0.004010 Cl\n0.342592 0.807783 0.420275 Cl\n0.344131 0.801833 0.918439 Cl\n0.432272 0.365412 0.282129 Cl\n0.450424 0.453564 0.612952 Cl\n0.452480 0.452335 0.112126 Cl\n0.550756 0.546266 0.887595 Cl\n0.549633 0.552788 0.390859 Cl\n0.656042 0.195973 0.079448 Cl\n0.654848 0.196765 0.581438 Cl\n0.671925 0.432103 1.002227 Cl\n0.671077 0.431272 0.503935 Cl\n0.719199 0.985597 0.391866 Cl\n0.718439 0.985498 0.891801 Cl\n0.780101 0.486129 0.642614 Cl\n0.780240 0.485297 0.141623 Cl\n0.829088 0.932001 0.252771 Cl\n0.828333 0.932301 0.753026 Cl\n0.844233 0.696035 0.329784 Cl\n0.844061 0.695859 0.829429 Cl\n0.953650 0.052716 0.641358 Cl\n0.950498 0.052338 0.140386 Cl\n0.016526 0.374362 0.457072 F\n0.015855 0.374248 0.957504 F\n0.040276 0.344004 0.324132 F\n0.040421 0.342384 0.823809 F\n0.091475 0.761128 0.264072 F\n0.091310 0.761449 0.763798 F\n0.076998 0.671076 0.440592 F\n0.075560 0.669109 0.939658 F\n0.102763 0.167093 0.058933 F\n0.102624 0.167067 0.558034 F\n0.128896 0.828611 0.166139 F\n0.128933 0.828879 0.665894 F\n0.145073 0.545940 0.226056 F\n0.144438 0.545912 0.725581 F\n0.156954 0.381865 0.046255 F\n0.157024 0.382135 0.545654 F\n0.188516 0.612179 0.128427 F\n0.188163 0.612402 0.627998 F\n0.193546 0.215007 0.462316 F\n0.193374 0.214961 0.962851 F\n0.306512 0.714947 0.712083 F\n0.306611 0.714847 0.212752 F\n0.312511 0.112294 0.378252 F\n0.311390 0.110226 0.878597 F\n0.342164 0.882020 0.295965 F\n0.342466 0.881351 0.795549 F\n0.355339 0.045800 0.475850 F\n0.355420 0.045973 0.976343 F\n0.371285 0.328726 0.416068 F\n0.371269 0.326904 0.915335 F\n0.397201 0.667173 0.308652 F\n0.398261 0.665707 0.807194 F\n0.424198 0.170027 0.190353 F\n0.415557 0.181633 0.695304 F\n0.408755 0.261141 0.013564 F\n0.408226 0.260967 0.513963 F\n0.462308 0.345298 0.780535 F\n0.458871 0.843913 0.574143 F\n0.459547 0.843716 0.074083 F\n0.483349 0.874051 0.207201 F\n0.482949 0.874748 0.706856 F\n0.519179 0.122349 0.291567 F\n0.516416 0.125432 0.793119 F\n0.540417 0.157513 0.926606 F\n0.539866 0.158972 0.426592 F\n0.537619 0.654210 0.220929 F\n0.538655 0.655511 0.719524 F\n0.589724 0.738502 0.986769 F\n0.587985 0.739595 0.487016 F\n0.583233 0.820084 0.305881 F\n0.583957 0.820010 0.805247 F\n0.607684 0.329828 0.190699 F\n0.602874 0.334000 0.692835 F\n0.627985 0.673336 0.085007 F\n0.627520 0.673404 0.584836 F\n0.644214 0.953750 0.023723 F\n0.643881 0.954083 0.523962 F\n0.663887 0.114593 0.203637 F\n0.656796 0.118203 0.704235 F\n0.689786 0.889573 0.121215 F\n0.689513 0.889761 0.621573 F\n0.694162 0.283632 0.286870 F\n0.694378 0.284226 0.787899 F\n0.805823 0.783798 0.536988 F\n0.806794 0.783745 0.036920 F\n0.809316 0.389888 0.371455 F\n0.811183 0.389803 0.872083 F\n0.836081 0.614064 0.953637 F\n0.837292 0.614722 0.453658 F\n0.855504 0.453934 0.273822 F\n0.855562 0.453907 0.774149 F\n0.872543 0.173465 0.334964 F\n0.872333 0.172947 0.835000 F\n0.892353 0.829932 0.440826 F\n0.891875 0.829482 0.940564 F\n0.915823 0.320483 0.555746 F\n0.916331 0.319820 0.056101 F\n0.912443 0.239278 0.236949 F\n0.911288 0.239068 0.737008 F\n0.962321 0.154953 0.470470 F\n0.962809 0.154077 0.971295 F\n0.960542 0.659617 0.676464 F\n0.960348 0.659066 0.176857 F\n0.981232 0.622208 0.541514 F\n0.981385 0.622225 0.041437 F\n0.049414 0.274665 0.010119 Sb\n0.048832 0.274826 0.509947 Sb\n0.125225 0.684542 0.194248 Sb\n0.125499 0.684767 0.694057 Sb\n0.140532 0.114930 0.162095 Sb\n0.142764 0.116000 0.664874 Sb\n0.359327 0.614821 0.412986 Sb\n0.360904 0.608396 0.909966 Sb\n0.374837 0.184584 0.444195 Sb\n0.375361 0.183715 0.943905 Sb\n0.450696 0.774669 0.260045 Sb\n0.451276 0.774506 0.759499 Sb\n0.552818 0.220539 0.237994 Sb\n0.549578 0.225904 0.740807 Sb\n0.624315 0.816210 0.056164 Sb\n0.623833 0.816808 0.556573 Sb\n0.641530 0.389503 0.087796 Sb\n0.639668 0.390153 0.590049 Sb\n0.858942 0.889515 0.338424 Sb\n0.858805 0.889292 0.838827 Sb\n0.875603 0.316626 0.306445 Sb\n0.875352 0.316397 0.806662 Sb\n0.947338 0.720796 0.488194 Sb\n0.947271 0.719621 0.987595 Sb\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Cl",
"F",
"Sb"
],
"chemical_system": "Cl-F-Sb",
"density": 2.9643964007834422,
"density_atomic": 0.04449131024643078,
"volume": 3236.587081890943,
"volume_molar": 13.535543742461739,
"formula_full": "Sb24 Cl35 F85",
"formula_reduced": "Sb24(Cl7F17)5",
"formula_anonymous": "A24B35C85",
"energy": -641.7170217199999,
"energy_per_atom": -4.4563682063888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.95702172,
"band_gap": 2.489,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.099000Z",
"spacegroup": 1
}
]
}