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0.135919 0.610076 H\n0.958077 0.666614 0.689080 H\n0.102338 0.072053 0.214443 H\n0.156206 0.558812 0.749166 H\n0.102338 0.427947 0.714443 H\n0.290143 0.476610 0.707119 H\n0.710610 0.730055 0.817225 H\n0.449137 0.864081 0.389924 H\n0.154576 0.142214 0.644436 H\n0.592840 0.026048 0.662625 H\n0.949137 0.635919 0.610076 H\n0.397662 0.572053 0.214443 H\n0.041923 0.333386 0.310920 H\n0.654576 0.357786 0.355564 H\n0.550863 0.364081 0.110076 H\n0.701081 0.708300 0.897337 H\n0.210610 0.730055 0.682775 H\n0.151220 0.986918 0.117779 H\n0.407160 0.526048 0.837375 H\n0.298919 0.208300 0.602663 H\n0.449137 0.635919 0.889924 H\n0.789390 0.230055 0.817225 H\n0.050863 0.364081 0.389924 H\n0.790143 0.476610 0.792881 H\n0.151220 0.513082 0.617779 H\n0.348780 0.486918 0.117779 H\n0.397662 0.927947 0.714443 H\n0.092840 0.026048 0.837375 H\n0.343794 0.058812 0.749166 H\n0.201081 0.708300 0.602663 H\n0.209857 0.976610 0.707119 H\n0.656206 0.558812 0.750834 H\n0.348780 0.013082 0.617779 H\n0.602338 0.072053 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C\n0.475360 0.601670 0.845483 C\n0.230084 0.670062 0.645929 C\n0.825551 0.002918 0.789426 C\n0.975360 0.601670 0.654517 C\n0.621903 0.755984 0.657555 C\n0.269916 0.170062 0.645929 C\n0.947435 0.926894 0.603421 C\n0.524640 0.101670 0.654517 C\n0.674449 0.502918 0.789426 C\n0.325551 0.002918 0.710574 C\n0.230084 0.829938 0.145929 C\n0.052565 0.073106 0.396579 C\n0.475360 0.898330 0.345483 C\n0.769916 0.329938 0.354071 C\n0.174449 0.502918 0.710574 C\n0.552565 0.073106 0.103421 C\n0.878097 0.244016 0.157555 C\n0.121903 0.755984 0.842445 C\n0.769916 0.170062 0.854071 C\n0.730084 0.670062 0.854071 C\n0.325551 0.497082 0.210574 C\n0.121903 0.744016 0.342445 C\n0.552565 0.426894 0.603421 C\n0.447435 0.573106 0.396579 C\n0.730084 0.829938 0.354071 C\n0.447435 0.926894 0.896579 C\n0.339725 0.120107 0.464055 Se\n0.339725 0.379893 0.964055 Se\n0.839725 0.120107 0.035945 Se\n0.839725 0.379893 0.535945 Se\n0.660275 0.879893 0.535945 Se\n0.660275 0.620107 0.035945 Se\n0.160275 0.879893 0.964055 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N\n0.616876 0.716046 0.208344 N\n0.973844 0.536080 0.151277 N\n0.473844 0.963920 0.848723 N\n0.473844 0.536080 0.348723 N\n0.116876 0.716046 0.291656 N\n0.134332 0.932278 0.155077 N\n0.865668 0.067722 0.844923 N\n0.973844 0.963920 0.651277 N\n0.826101 0.589261 0.459562 Cl\n0.173899 0.410739 0.540438 Cl\n0.826101 0.910739 0.959562 Cl\n0.173899 0.089261 0.040438 Cl\n0.326101 0.910739 0.540438 Cl\n0.673899 0.410739 0.959562 Cl\n0.326101 0.589261 0.040438 Cl\n0.673899 0.089261 0.459562 Cl\n",
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"elements": [
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"formula_full": "H80 C40 Se8 S16 N24 Cl8",
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"updated_at": "2021-11-28T01:39:29.875000Z",
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},
{
"id": "mp-1198276",
"created_at": "2022-09-04T14:40:29.823018Z",
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0.446075 Sb\n0.875961 0.183403 0.553925 Sb\n0.874676 0.685422 0.552353 Sb\n0.625324 0.185422 0.447647 Sb\n0.125324 0.314578 0.447647 Sb\n0.374676 0.814578 0.552353 Sb\n0.365562 0.828157 0.941640 Sb\n0.134438 0.328157 0.058360 Sb\n0.634438 0.171843 0.058360 Sb\n0.865562 0.671843 0.941640 Sb\n0.125908 0.689944 0.636501 Sb\n0.374092 0.189944 0.363499 Sb\n0.874092 0.310056 0.363499 Sb\n0.625908 0.810056 0.636501 Sb\n0.622581 0.567112 0.851555 Sb\n0.877419 0.067112 0.148445 Sb\n0.377419 0.432888 0.148445 Sb\n0.122581 0.932888 0.851555 Sb\n0.376385 0.564440 0.939332 Sb\n0.123615 0.064440 0.060668 Sb\n0.623615 0.435560 0.060668 Sb\n0.876385 0.935560 0.939332 Sb\n0.147341 0.433841 0.627153 Sb\n0.352659 0.933841 0.372847 Sb\n0.852659 0.566159 0.372847 Sb\n0.647341 0.066159 0.627153 Sb\n0.868098 0.420808 0.559633 Sb\n0.631902 0.920808 0.440367 Sb\n0.131902 0.579192 0.440367 Sb\n0.368098 0.079192 0.559633 Sb\n0.381248 0.063269 0.954767 Sb\n0.118752 0.563269 0.045233 Sb\n0.618752 0.936731 0.045233 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"elements": [
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"S"
],
"chemical_system": "Ag-Pb-S-Sb",
"density": 5.201116939925757,
"density_atomic": 0.03947809797428976,
"volume": 4458.168175037728,
"volume_molar": 15.254384251039498,
"formula_full": "Ag16 Sb48 Pb16 S96",
"formula_reduced": "AgSb3PbS6",
"formula_anonymous": "ABC3D6",
"energy": -796.58884941,
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"updated_at": "2021-11-28T01:35:07.855000Z",
"spacegroup": 14
},
{
"id": "mp-1214425",
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{
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},
{
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},
{
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{
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N\n0.344733 0.181344 0.252336 N\n0.655267 0.318656 0.752336 N\n0.155267 0.681344 0.747664 N\n0.155267 0.181344 0.752336 N\n0.655267 0.818656 0.747664 N\n0.344733 0.681344 0.247664 N\n0.844733 0.318656 0.252336 N\n0.067757 0.786363 0.338552 N\n0.567757 0.213637 0.161448 N\n0.432243 0.286363 0.661448 N\n0.932243 0.713637 0.838552 N\n0.932243 0.213637 0.661448 N\n0.432243 0.786363 0.838552 N\n0.567757 0.713637 0.338552 N\n0.067757 0.286363 0.161448 N\n0.778988 0.967583 0.509539 N\n",
"nsites": 176,
"nelements": 4,
"elements": [
"K",
"Be",
"H",
"N"
],
"chemical_system": "Be-H-K-N",
"density": 1.300183440051307,
"density_atomic": 0.08955121318178888,
"volume": 1965.3558421673213,
"volume_molar": 6.724800866488609,
"formula_full": "K16 Be16 H96 N48",
"formula_reduced": "KBe(H2N)3",
"formula_anonymous": "ABC3D6",
"energy": -909.17508345,
"energy_per_atom": -5.165767519602273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -891.84708345,
"band_gap": 2.8280000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.009000Z",
"spacegroup": 61
},
{
"id": "mp-863290",
"created_at": "2022-09-04T14:47:22.776920Z",
"structure_string": "Rb20 Fe12 S24 O120\n1.0\n14.640128 0.000000 -0.727763\n0.000000 16.323667 0.000000\n-0.188938 0.000000 12.818059\nRb Fe S O\n20 12 24 120\ndirect\n0.475779 0.747653 0.742517 Rb\n0.975779 0.752347 0.242517 Rb\n0.524221 0.252347 0.257483 Rb\n0.024221 0.247653 0.757483 Rb\n0.691849 0.903791 0.923781 Rb\n0.191849 0.596209 0.423781 Rb\n0.308151 0.096209 0.076219 Rb\n0.808151 0.403791 0.576219 Rb\n0.687509 0.606643 0.936961 Rb\n0.187509 0.893357 0.436961 Rb\n0.312491 0.393357 0.063039 Rb\n0.812491 0.106643 0.563039 Rb\n0.628059 0.569175 0.338876 Rb\n0.128059 0.930825 0.838876 Rb\n0.371941 0.430825 0.661124 Rb\n0.871941 0.069175 0.161124 Rb\n0.628416 0.935426 0.341554 Rb\n0.128416 0.564574 0.841554 Rb\n0.371584 0.064574 0.658446 Rb\n0.871584 0.435426 0.158446 Rb\n0.273245 0.750124 0.984649 Fe\n0.773245 0.749876 0.484649 Fe\n0.726755 0.249876 0.015351 Fe\n0.226755 0.250124 0.515351 Fe\n0.403053 0.857595 0.166496 Fe\n0.903053 0.642405 0.666496 Fe\n0.596947 0.142405 0.833504 Fe\n0.096947 0.357595 0.333504 Fe\n0.407398 0.647378 0.168662 Fe\n0.907398 0.852622 0.668662 Fe\n0.592602 0.352622 0.831338 Fe\n0.092602 0.147378 0.331338 Fe\n0.181601 0.893408 0.127613 S\n0.681601 0.606592 0.627613 S\n0.818399 0.106592 0.872387 S\n0.318399 0.393408 0.372387 S\n0.392382 0.913952 0.918416 S\n0.892382 0.586048 0.418416 S\n0.607618 0.086048 0.081584 S\n0.107618 0.413952 0.581584 S\n0.412668 0.757980 0.385145 S\n0.912668 0.742020 0.885145 S\n0.587332 0.242020 0.614855 S\n0.087332 0.257980 0.114855 S\n0.584557 0.751491 0.117931 S\n0.084557 0.748509 0.617931 S\n0.415443 0.248509 0.882069 S\n0.915443 0.251491 0.382069 S\n0.190556 0.606612 0.138061 S\n0.690556 0.893388 0.638061 S\n0.809444 0.393388 0.861939 S\n0.309444 0.106612 0.361939 S\n0.389859 0.588159 0.921226 S\n0.889859 0.911841 0.421226 S\n0.610141 0.411841 0.078774 S\n0.110141 0.088159 0.578774 S\n0.184193 0.832709 0.038341 O\n0.684193 0.667291 0.538341 O\n0.815807 0.167291 0.961659 O\n0.315807 0.332709 0.461659 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O\n0.320928 0.245448 0.635924 O\n0.447264 0.950086 0.237617 O\n0.947264 0.549914 0.737617 O\n0.552736 0.049914 0.762383 O\n0.052736 0.450086 0.262383 O\n0.449711 0.537977 0.230345 O\n0.949711 0.962023 0.730345 O\n0.550289 0.462023 0.769655 O\n0.050289 0.037977 0.269655 O\n0.834115 0.646208 0.118737 O\n0.334115 0.853792 0.618737 O\n0.165885 0.353792 0.881263 O\n0.665885 0.146208 0.381263 O\n0.340862 0.637166 0.613227 O\n0.840862 0.862834 0.113227 O\n0.659138 0.362834 0.386773 O\n0.159138 0.137166 0.886773 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-Rb-S",
"density": 2.7498150655465046,
"density_atomic": 0.05749712600033022,
"volume": 3061.0225630927916,
"volume_molar": 10.4738117866368,
"formula_full": "Rb20 Fe12 S24 O120",
"formula_reduced": "Rb5Fe3(SO5)6",
"formula_anonymous": "A3B5C6D30",
"energy": -1091.62109464,
"energy_per_atom": -6.202392583181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -982.10909464,
"band_gap": 0.0101999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0983971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.206000Z",
"spacegroup": 14
}
]
}