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{
"id": "mp-1221134",
"created_at": "2022-09-04T14:44:22.912392Z",
"structure_string": "Na1 Ca2 Mg5 Al1 Si7 O22 F2\n1.0\n5.332839 0.000000 0.000000\n2.551589 9.649477 0.000000\n1.285733 4.801133 9.100039\nNa Ca Mg Al Si O F\n1 2 5 1 7 22 2\ndirect\n0.003813 0.495872 0.992832 Na\n0.497820 0.276053 0.448658 Ca\n0.510340 0.708181 0.561845 Ca\n0.500955 0.092583 0.821380 Mg\n0.499954 0.912106 0.177337 Mg\n0.995632 0.002315 0.998358 Mg\n0.996752 0.179189 0.649341 Mg\n0.001175 0.822078 0.355512 Mg\n0.699026 0.364524 0.831444 Al\n0.189156 0.466212 0.653959 Si\n0.196347 0.113409 0.346106 Si\n0.804316 0.542095 0.340191 Si\n0.804536 0.882190 0.658151 Si\n0.703524 0.195416 0.170483 Si\n0.297497 0.638948 0.167240 Si\n0.300169 0.805390 0.832494 Si\n0.219159 0.612832 0.494697 O\n0.208398 0.116758 0.498426 O\n0.792989 0.386717 0.491074 O\n0.791651 0.878458 0.506892 O\n0.273411 0.293957 0.655605 O\n0.276021 0.946384 0.342505 O\n0.725708 0.711080 0.339905 O\n0.723004 0.051812 0.656452 O\n0.786831 0.186355 0.828895 O\n0.780875 0.025742 0.172668 O\n0.217447 0.805540 0.168205 O\n0.227389 0.972747 0.831047 O\n0.892542 0.497015 0.717780 O\n0.897634 0.207283 0.276320 O\n0.099226 0.521696 0.263387 O\n0.098977 0.787789 0.735306 O\n0.721886 0.341707 0.009596 O\n0.284832 0.660142 0.999728 O\n0.385142 0.470554 0.763835 O\n0.405084 0.224941 0.235989 O\n0.593491 0.541954 0.230150 O\n0.596108 0.770760 0.769393 O\n0.288081 0.100166 0.001707 F\n0.713103 0.891046 0.005107 F\n",
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{
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},
{
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"created_at": "2022-09-04T14:42:15.197401Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.899949 0.000000 0.000000\n0.000000 3.915099 -0.038789\n0.000000 -0.132655 14.635476\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.503242 0.871708 Ba\n0.500000 0.512707 0.215106 Sr\n0.500000 0.528231 0.635009 Li\n0.500000 0.515727 0.456158 Nd\n0.000000 0.057403 0.041510 Tl\n0.000000 0.023244 0.587402 Cu\n0.000000 0.009377 0.344576 Cu\n0.500000 0.023181 0.581124 O\n0.000000 0.522657 0.579960 O\n0.500000 0.009998 0.360118 O\n0.000000 0.509957 0.358873 O\n0.000000 0.988980 0.883955 O\n0.000000 0.976030 0.189080 O\n0.500000 0.416933 0.041254 O\n",
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{
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},
{
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"structure_string": "K1 Mg1 Mn2 Al1 Ge3 O10 F2\n1.0\n2.740366 4.811248 -0.502866\n2.738288 -4.808884 -0.491316\n0.014449 0.012710 -10.701754\nK Mg Mn Al Ge O F\n1 1 2 1 3 10 2\ndirect\n0.493631 0.489632 0.024963 K\n0.331234 0.672439 0.494090 Mg\n0.997470 0.995232 0.489783 Mn\n0.678373 0.340670 0.489804 Mn\n0.095606 0.757422 0.223919 Al\n0.757215 0.089303 0.219228 Ge\n0.913996 0.243865 0.773417 Ge\n0.245798 0.907419 0.773069 Ge\n0.019182 0.016418 0.166253 O\n0.992666 0.989135 0.839491 O\n0.872118 0.443829 0.166857 O\n0.447786 0.875314 0.159461 O\n0.115750 0.551719 0.842662 O\n0.556338 0.117171 0.838524 O\n0.048694 0.703632 0.393456 O\n0.688752 0.024133 0.391142 O\n0.975028 0.306166 0.607208 O\n0.298969 0.957498 0.606700 O\n0.365529 0.386999 0.400800 F\n0.605862 0.632006 0.599176 F\n",
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{
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{
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H\n0.323268 0.274513 0.475686 H\n0.176732 0.274513 0.975686 H\n0.676732 0.725487 0.524314 H\n0.823268 0.725487 0.024314 H\n0.375278 0.330908 0.555269 H\n0.124722 0.330908 0.055269 H\n0.624722 0.669092 0.444731 H\n0.875278 0.669092 0.944731 H\n0.283124 0.169484 0.591120 H\n0.216876 0.169484 0.091120 H\n0.716876 0.830516 0.408880 H\n0.783124 0.830516 0.908880 H\n0.359468 0.768248 0.182069 H\n0.140532 0.768248 0.682069 H\n0.640532 0.231752 0.817931 H\n0.859468 0.231752 0.317931 H\n0.334030 0.715815 0.099184 H\n0.165970 0.715815 0.599184 H\n0.665970 0.284185 0.900816 H\n0.834030 0.284185 0.400816 H\n0.433354 0.879142 0.018042 H\n0.066646 0.879142 0.518042 H\n0.566646 0.120858 0.981958 H\n0.933354 0.120858 0.481958 H\n0.391252 0.454750 0.226823 H\n0.108748 0.454750 0.726823 H\n0.608748 0.545250 0.773177 H\n0.891252 0.545250 0.273177 H\n0.462546 0.525438 0.130557 H\n0.037454 0.525438 0.630557 H\n0.537454 0.474562 0.869443 H\n0.962546 0.474562 0.369443 H\n0.490462 0.578825 0.220513 H\n0.009538 0.578825 0.720513 H\n0.509538 0.421175 0.779487 H\n0.990462 0.421175 0.279487 H\n0.277395 0.728760 0.378345 Ru\n0.222605 0.728760 0.878345 Ru\n0.722605 0.271240 0.621655 Ru\n0.777395 0.271240 0.121655 Ru\n0.437316 0.559134 0.181984 C\n0.062684 0.559134 0.681984 C\n0.562684 0.440866 0.818016 C\n0.937316 0.440866 0.318016 C\n0.398948 0.722189 0.552068 C\n0.101052 0.722189 0.052068 C\n0.601052 0.277811 0.447932 C\n0.898948 0.277811 0.947932 C\n0.396976 0.051996 0.398756 C\n0.103024 0.051996 0.898756 C\n0.603024 0.948004 0.601244 C\n0.896976 0.948004 0.101244 C\n0.079660 0.864857 0.267597 C\n0.420340 0.864857 0.767597 C\n0.920340 0.135143 0.732403 C\n0.579660 0.135143 0.232403 C\n0.145716 0.104070 0.319663 C\n0.354284 0.104070 0.819663 C\n0.854284 0.895930 0.680337 C\n0.645716 0.895930 0.180337 C\n0.137742 0.365649 0.495326 C\n0.362258 0.365649 0.995326 C\n0.862258 0.634351 0.504674 C\n0.637742 0.634351 0.004674 C\n0.313081 0.291134 0.535827 C\n0.186919 0.291134 0.035827 C\n0.686919 0.708866 0.464173 C\n0.813081 0.708866 0.964173 C\n0.324556 0.861121 0.461579 S\n0.175444 0.861121 0.961579 S\n0.675444 0.138879 0.538421 S\n0.824556 0.138879 0.038421 S\n0.141842 0.861135 0.360126 S\n0.358158 0.861135 0.860126 S\n0.858158 0.138865 0.639874 S\n0.641842 0.138865 0.139874 S\n0.236264 0.476014 0.506067 S\n0.263736 0.476014 0.006067 S\n0.763736 0.523986 0.493933 S\n0.736264 0.523986 0.993933 S\n0.385960 0.730476 0.135833 N\n0.114040 0.730476 0.635833 N\n0.614040 0.269524 0.864167 N\n0.885960 0.269524 0.364167 N\n0.235418 0.569896 0.292697 Cl\n0.264582 0.569896 0.792697 Cl\n0.764582 0.430104 0.707303 Cl\n0.735418 0.430104 0.207303 Cl\n0.428657 0.622010 0.380463 Cl\n0.071343 0.622010 0.880463 Cl\n0.571343 0.377990 0.619537 Cl\n0.928657 0.377990 0.119537 Cl\n0.322531 0.982987 0.233643 Cl\n0.177469 0.982987 0.733643 Cl\n0.677469 0.017013 0.766357 Cl\n0.822531 0.017013 0.266357 Cl\n0.439460 0.880374 0.076749 O\n0.060540 0.880374 0.576749 O\n0.560540 0.119626 0.923251 O\n0.939460 0.119626 0.423251 O\n0.255794 0.927772 0.502855 O\n0.244206 0.927772 0.002855 O\n0.744206 0.072228 0.497145 O\n0.755794 0.072228 0.997145 O\n0.079393 0.788401 0.439395 O\n0.420607 0.788401 0.939395 O\n0.920607 0.211599 0.560605 O\n0.579393 0.211599 0.060605 O\n0.223126 0.497499 0.588670 O\n0.276874 0.497499 0.088670 O\n0.776874 0.502501 0.411330 O\n0.723126 0.502501 0.911330 O\n",
"nsites": 172,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.7426096568180711,
"density_atomic": 0.09211228732714885,
"volume": 1867.2861676870477,
"volume_molar": 6.537825663379283,
"formula_full": "H96 Ru4 C28 S12 N4 Cl12 O16",
"formula_reduced": "H24RuC7S3NCl3O4",
"formula_anonymous": "ABC3D3E4F7G24",
"energy": -884.01117489,
"energy_per_atom": -5.139599854011628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.2071748900001,
"band_gap": 2.7961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.299000Z",
"spacegroup": 14
}
]
}