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{
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"structure_string": "Li1 Y1 Se2\n1.0\n6.617146 -2.036416 0.000000\n6.617146 2.036416 0.000000\n5.990443 0.000000 3.471054\nLi Y Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.248895 0.248895 0.248895 Se\n0.751105 0.751105 0.751105 Se\n",
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{
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"created_at": "2022-09-04T14:39:06.673206Z",
"structure_string": "Tl4 Cd4 I12\n1.0\n4.497421 0.000000 0.000000\n0.000000 10.395807 0.000000\n0.000000 0.000000 16.637704\nTl Cd I\n4 4 12\ndirect\n0.250000 0.452597 0.175346 Tl\n0.750000 0.547403 0.824654 Tl\n0.250000 0.952597 0.324654 Tl\n0.750000 0.047403 0.675346 Tl\n0.250000 0.167771 0.945953 Cd\n0.750000 0.832229 0.054047 Cd\n0.250000 0.667771 0.554047 Cd\n0.750000 0.332229 0.445953 Cd\n0.750000 0.481257 0.605300 I\n0.250000 0.518743 0.394700 I\n0.750000 0.981257 0.894700 I\n0.250000 0.018743 0.105300 I\n0.750000 0.335893 0.010295 I\n0.250000 0.664107 0.989705 I\n0.750000 0.835893 0.489705 I\n0.250000 0.164107 0.510295 I\n0.750000 0.210152 0.287906 I\n0.250000 0.789848 0.712094 I\n0.750000 0.710152 0.212094 I\n0.250000 0.289848 0.787906 I\n",
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{
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"structure_string": "Zr8 Pb8 O24\n1.0\n6.042341 0.000000 0.000000\n0.000000 8.386099 0.000000\n0.000000 0.000000 11.956119\nZr Pb O\n8 8 24\ndirect\n0.741378 0.754192 0.380220 Zr\n0.241378 0.754192 0.119780 Zr\n0.258622 0.754192 0.619780 Zr\n0.259069 0.252163 0.619546 Zr\n0.240931 0.252163 0.119546 Zr\n0.740931 0.252163 0.380454 Zr\n0.759069 0.252163 0.880454 Zr\n0.758622 0.754192 0.880220 Zr\n0.309268 0.988593 0.863110 Pb\n0.690732 0.988593 0.136890 Pb\n0.809268 0.988593 0.636890 Pb\n0.307655 0.489313 0.857771 Pb\n0.692345 0.489313 0.142229 Pb\n0.190732 0.988593 0.363110 Pb\n0.807655 0.489313 0.642229 Pb\n0.192345 0.489313 0.357771 Pb\n0.000000 0.773586 0.000000 O\n0.453516 0.751623 0.764532 O\n0.533434 0.275305 0.240604 O\n0.210154 0.508538 0.624089 O\n0.953516 0.751623 0.735468 O\n0.000000 0.792910 0.500000 O\n0.789846 0.508538 0.375911 O\n0.546484 0.751623 0.235468 O\n0.500000 0.792910 0.000000 O\n0.716438 0.007489 0.850459 O\n0.033434 0.275305 0.259396 O\n0.000000 0.249796 0.500000 O\n0.710154 0.508538 0.875911 O\n0.216438 0.007489 0.649541 O\n0.046484 0.751623 0.264532 O\n0.500000 0.773586 0.500000 O\n0.466566 0.275305 0.759396 O\n0.783562 0.007489 0.350459 O\n0.500000 0.249796 0.000000 O\n0.289846 0.508538 0.124089 O\n0.283562 0.007489 0.149541 O\n0.500000 0.249277 0.500000 O\n0.966566 0.275305 0.740604 O\n0.000000 0.249277 0.000000 O\n",
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{
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"structure_string": "Mo8 N12 O16 F20\n1.0\n6.495068 0.000000 0.000000\n0.000000 9.837715 0.000000\n0.000000 0.000000 15.433967\nMo N O F\n8 12 16 20\ndirect\n0.500000 0.447873 0.829801 Mo\n0.500000 0.552127 0.170199 Mo\n0.000000 0.052127 0.329801 Mo\n0.000000 0.947873 0.670199 Mo\n0.500000 0.233423 0.973287 Mo\n0.500000 0.766577 0.026713 Mo\n0.000000 0.266577 0.473287 Mo\n0.000000 0.733423 0.526713 Mo\n0.000000 0.613376 0.917913 N\n0.000000 0.386624 0.082087 N\n0.500000 0.886624 0.417913 N\n0.500000 0.113376 0.582087 N\n0.500000 0.162593 0.216801 N\n0.500000 0.837407 0.783199 N\n0.000000 0.337407 0.716801 N\n0.000000 0.662593 0.283199 N\n0.000000 0.936658 0.104831 N\n0.000000 0.063342 0.895169 N\n0.500000 0.563342 0.604831 N\n0.500000 0.436658 0.395169 N\n0.690630 0.356487 0.911026 O\n0.690630 0.643513 0.088974 O\n0.809370 0.143513 0.411026 O\n0.809370 0.856487 0.588974 O\n0.309370 0.643513 0.088974 O\n0.309370 0.356487 0.911026 O\n0.190630 0.856487 0.588974 O\n0.190630 0.143513 0.411026 O\n0.500000 0.323978 0.752056 O\n0.500000 0.676022 0.247944 O\n0.000000 0.176022 0.252056 O\n0.000000 0.823978 0.747944 O\n0.500000 0.106143 0.897813 O\n0.500000 0.893857 0.102187 O\n0.000000 0.393857 0.397813 O\n0.000000 0.606143 0.602187 O\n0.717311 0.556150 0.785576 F\n0.717311 0.443850 0.214424 F\n0.782689 0.943850 0.285576 F\n0.782689 0.056150 0.714424 F\n0.282689 0.443850 0.214424 F\n0.282689 0.556150 0.785576 F\n0.217311 0.056150 0.714424 F\n0.217311 0.943850 0.285576 F\n0.281078 0.168312 0.043045 F\n0.281078 0.831688 0.956955 F\n0.218922 0.331688 0.543045 F\n0.218922 0.668312 0.456955 F\n0.718922 0.831688 0.956955 F\n0.718922 0.168312 0.043045 F\n0.781078 0.668312 0.456955 F\n0.781078 0.331688 0.543045 F\n0.500000 0.394758 0.069856 F\n0.500000 0.605242 0.930144 F\n0.000000 0.105242 0.569856 F\n0.000000 0.894758 0.430144 F\n",
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{
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"structure_string": "Nd2 H12 C6 O18\n1.0\n6.015538 -0.037899 -0.942861\n-1.187580 7.552888 -1.165269\n0.119076 -0.045275 8.928361\nNd H C O\n2 12 6 18\ndirect\n0.490124 0.193831 0.204143 Nd\n0.509876 0.806169 0.795857 Nd\n0.949588 0.158925 0.356885 H\n0.050412 0.841075 0.643115 H\n0.851631 0.249360 0.504325 H\n0.148369 0.750640 0.495675 H\n0.545598 0.871076 0.360347 H\n0.454402 0.128924 0.639653 H\n0.292372 0.818191 0.277930 H\n0.707628 0.181809 0.722070 H\n0.876489 0.452532 0.783988 H\n0.123511 0.547468 0.216012 H\n0.079156 0.386294 0.710598 H\n0.920844 0.613706 0.289402 H\n0.619171 0.483094 0.986472 C\n0.380829 0.516906 0.013528 C\n0.944519 0.029337 0.070581 C\n0.055481 0.970663 0.929419 C\n0.421677 0.433204 0.532671 C\n0.578323 0.566796 0.467329 C\n0.696442 0.360840 0.044383 O\n0.303558 0.639160 0.955617 O\n0.731217 0.999512 0.051953 O\n0.268783 0.000488 0.948047 O\n0.374583 0.275067 0.458424 O\n0.625417 0.724933 0.541576 O\n0.281080 0.418151 0.092997 O\n0.718920 0.581849 0.907003 O\n0.075398 0.102085 0.193078 O\n0.924602 0.897915 0.806921 O\n0.646422 0.509371 0.344261 O\n0.353578 0.490629 0.655739 O\n0.812258 0.171929 0.402187 O\n0.187742 0.828071 0.597813 O\n0.435492 0.897316 0.279838 O\n0.564508 0.102684 0.720162 O\n0.916039 0.357188 0.709010 O\n0.083961 0.642812 0.290990 O\n",
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{
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0.641045 C\n0.946490 0.403297 0.358955 C\n0.369946 0.115675 0.868717 C\n0.869946 0.884325 0.131283 C\n0.869946 0.615675 0.631283 C\n0.369946 0.384325 0.368717 C\n0.307614 0.179494 0.888873 C\n0.807614 0.820506 0.111127 C\n0.807614 0.679494 0.611127 C\n0.307614 0.320506 0.388873 C\n0.031512 0.034478 0.850757 C\n0.531512 0.965522 0.149243 C\n0.531512 0.534478 0.649243 C\n0.031512 0.465522 0.350757 C\n0.653527 0.835184 0.751554 C\n0.153527 0.164816 0.248446 C\n0.153527 0.335184 0.748446 C\n0.653527 0.664816 0.251554 C\n0.662831 0.915756 0.735542 C\n0.162831 0.084244 0.264458 C\n0.162831 0.415756 0.764458 C\n0.662831 0.584244 0.235542 C\n0.629712 0.299679 0.717568 C\n0.129712 0.700321 0.282432 C\n0.129712 0.799679 0.782432 C\n0.629712 0.200321 0.217568 C\n0.703094 0.307995 0.681743 C\n0.203094 0.692005 0.318257 C\n0.203094 0.807995 0.818257 C\n0.703094 0.192005 0.181743 C\n0.052525 0.050588 0.682292 C\n0.552525 0.949412 0.317708 C\n0.552525 0.550588 0.817708 C\n0.052525 0.449412 0.182292 C\n0.092565 0.073537 0.444799 C\n0.592565 0.926463 0.555201 C\n0.592565 0.573537 0.055201 C\n0.092565 0.426463 0.944799 C\n0.203019 0.051915 0.429605 C\n0.703019 0.948085 0.570395 C\n0.703019 0.551915 0.070395 C\n0.203019 0.448085 0.929605 C\n0.113432 0.979644 0.650464 C\n0.613432 0.020356 0.349536 C\n0.613432 0.479644 0.849536 C\n0.113432 0.520356 0.150464 C\n0.266277 0.424006 0.547127 C\n0.766277 0.575994 0.452873 C\n0.766277 0.924006 0.952873 C\n0.266277 0.075994 0.047127 C\n0.155766 0.418542 0.528513 C\n0.655766 0.581458 0.471487 C\n0.655766 0.918542 0.971487 C\n0.155766 0.081458 0.028513 C\n0.580053 0.201312 0.531488 C\n0.080053 0.798688 0.468512 C\n0.080053 0.701312 0.968512 C\n0.580053 0.298688 0.031488 C\n0.677588 0.252383 0.535805 C\n0.177588 0.747617 0.464195 C\n0.177588 0.752383 0.964195 C\n0.677588 0.247617 0.035805 C\n0.486438 0.092983 0.834935 S\n0.986438 0.907017 0.165065 S\n0.986438 0.592983 0.665065 S\n0.486438 0.407017 0.334935 S\n0.661028 0.022320 0.747920 S\n0.161028 0.977680 0.252080 S\n0.161028 0.522320 0.752080 S\n0.661028 0.477680 0.247920 S\n0.598309 0.234599 0.760803 S\n0.098309 0.765401 0.239197 S\n0.098309 0.734599 0.739197 S\n0.598309 0.265401 0.260803 S\n0.987890 0.146437 0.459295 S\n0.487890 0.853563 0.540705 S\n0.487890 0.646437 0.040705 S\n0.987890 0.353563 0.959295 S\n0.091473 0.340527 0.497430 S\n0.591473 0.659473 0.502570 S\n0.591473 0.840527 0.002570 S\n0.091473 0.159473 0.997430 S\n0.810914 0.284975 0.516273 S\n0.310914 0.715025 0.483727 S\n0.310914 0.784975 0.983727 S\n0.810914 0.215025 0.016273 S\n0.864242 0.159095 0.865135 N\n0.364242 0.840905 0.134865 N\n0.364242 0.659095 0.634865 N\n0.864242 0.340905 0.365135 N\n0.174996 0.046991 0.672260 N\n0.674996 0.953009 0.327740 N\n0.674996 0.546991 0.827740 N\n0.174996 0.453009 0.172260 N\n0.459296 0.115297 0.673050 Cl\n0.959296 0.884703 0.326950 Cl\n0.959296 0.615297 0.826950 Cl\n0.459296 0.384703 0.173050 Cl\n0.360675 0.973447 0.752438 Cl\n0.860675 0.026553 0.247562 Cl\n0.860675 0.473447 0.747562 Cl\n0.360675 0.526553 0.252438 Cl\n0.290233 0.187492 0.760993 Cl\n0.790233 0.812508 0.239007 Cl\n0.790233 0.687492 0.739007 Cl\n0.290233 0.312508 0.260993 Cl\n0.013330 0.275295 0.605439 Cl\n0.513330 0.724705 0.394561 Cl\n0.513330 0.775295 0.894561 Cl\n0.013330 0.224705 0.105439 Cl\n0.205416 0.142352 0.546889 Cl\n0.705416 0.857648 0.453111 Cl\n0.705416 0.642352 0.953111 Cl\n0.205416 0.357648 0.046889 Cl\n0.897703 0.088513 0.563814 Cl\n0.397703 0.911487 0.436186 Cl\n0.397703 0.588513 0.936186 Cl\n0.897703 0.411487 0.063814 Cl\n0.603433 0.065542 0.858686 O\n0.103433 0.934458 0.141314 O\n0.103433 0.565542 0.641314 O\n0.603433 0.434458 0.358686 O\n0.783646 0.060628 0.761004 O\n0.283646 0.939372 0.238996 O\n0.283646 0.560628 0.738996 O\n0.783646 0.439372 0.261004 O\n0.660015 0.256899 0.805578 O\n0.160015 0.743101 0.194422 O\n0.160015 0.756899 0.694422 O\n0.660015 0.243101 0.305578 O\n0.893595 0.169638 0.423292 O\n0.393595 0.830362 0.576708 O\n0.393595 0.669638 0.076708 O\n0.893595 0.330362 0.923292 O\n0.104330 0.347631 0.446433 O\n0.604330 0.652369 0.553567 O\n0.604330 0.847631 0.053567 O\n0.104330 0.152369 0.946433 O\n0.809583 0.362967 0.484710 O\n0.309583 0.637033 0.515290 O\n0.309583 0.862967 0.015290 O\n0.809583 0.137033 0.984710 O\n",
"nsites": 168,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.3789819202968892,
"density_atomic": 0.03760652642172134,
"volume": 4467.309692898519,
"volume_molar": 16.013552255444793,
"formula_full": "H16 Ru8 C64 S24 N8 Cl24 O24",
"formula_reduced": "H2RuC8S3N(ClO)3",
"formula_anonymous": "ABC2D3E3F3G8",
"energy": -950.1031155,
"energy_per_atom": -5.655375687499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -913.1271155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7444701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.006000Z",
"spacegroup": 33
}
]
}