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{
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{
"id": "mp-555428",
"created_at": "2022-09-04T14:41:57.850262Z",
"structure_string": "Sr30 Re12 O72\n1.0\n19.363937 -5.044383 0.000000\n19.363937 5.044383 0.000000\n18.049855 0.000000 8.637743\nSr Re O\n30 12 72\ndirect\n0.696782 0.034882 0.329461 Sr\n0.778077 0.490012 0.084323 Sr\n0.965118 0.670539 0.303219 Sr\n0.670539 0.303218 0.965118 Sr\n0.915677 0.221923 0.509988 Sr\n0.221923 0.509988 0.915677 Sr\n0.465118 0.803218 0.170539 Sr\n0.584323 0.990012 0.278077 Sr\n0.084323 0.778077 0.490012 Sr\n0.396182 0.396182 0.396182 Sr\n0.196781 0.829461 0.534882 Sr\n0.034882 0.329461 0.696781 Sr\n0.170539 0.465118 0.803218 Sr\n0.603818 0.603818 0.603818 Sr\n0.490012 0.084323 0.778077 Sr\n0.750000 0.750000 0.750000 Sr\n0.303219 0.965118 0.670539 Sr\n0.329461 0.696781 0.034882 Sr\n0.509988 0.915677 0.221923 Sr\n0.990012 0.278077 0.584323 Sr\n0.829461 0.534882 0.196781 Sr\n0.009988 0.721923 0.415677 Sr\n0.534882 0.196781 0.829461 Sr\n0.721923 0.415677 0.009988 Sr\n0.896182 0.896182 0.896182 Sr\n0.803218 0.170539 0.465118 Sr\n0.415677 0.009988 0.721923 Sr\n0.250000 0.250000 0.250000 Sr\n0.103818 0.103818 0.103818 Sr\n0.278077 0.584323 0.990012 Sr\n0.661733 0.661733 0.661733 Re\n0.082118 0.417882 0.750000 Re\n0.582118 0.250000 0.917882 Re\n0.338267 0.338267 0.338267 Re\n0.917882 0.582118 0.250000 Re\n0.161733 0.161733 0.161733 Re\n0.750000 0.082118 0.417882 Re\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.250000 0.917882 0.582118 Re\n0.838267 0.838267 0.838267 Re\n0.417882 0.750000 0.082118 Re\n0.791171 0.224459 0.303063 O\n0.476834 0.414801 0.184992 O\n0.162834 0.552907 0.536060 O\n0.001052 0.231669 0.303454 O\n0.963940 0.947093 0.337166 O\n0.291171 0.803063 0.724459 O\n0.021237 0.860187 0.174405 O\n0.478763 0.325595 0.639813 O\n0.085199 0.023166 0.315008 O\n0.315008 0.085199 0.023166 O\n0.447093 0.463940 0.837166 O\n0.585199 0.815008 0.523166 O\n0.184992 0.476834 0.414801 O\n0.498948 0.196546 0.268331 O\n0.414801 0.184992 0.476834 O\n0.552907 0.536060 0.162834 O\n0.523166 0.585199 0.815008 O\n0.921913 0.527075 0.725736 O\n0.472925 0.274264 0.078087 O\n0.662834 0.036060 0.052907 O\n0.696546 0.998948 0.768331 O\n0.225736 0.027075 0.421913 O\n0.337166 0.963940 0.947093 O\n0.696937 0.208829 0.775541 O\n0.972925 0.578087 0.774264 O\n0.803454 0.731669 0.501052 O\n0.825595 0.978763 0.139813 O\n0.536060 0.162834 0.552907 O\n0.360187 0.521237 0.674405 O\n0.684992 0.914801 0.976834 O\n0.274264 0.078087 0.472925 O\n0.775541 0.696937 0.208829 O\n0.768331 0.696546 0.998948 O\n0.914801 0.976834 0.684992 O\n0.139813 0.825595 0.978763 O\n0.027075 0.421913 0.225736 O\n0.231669 0.303454 0.001052 O\n0.639813 0.478763 0.325595 O\n0.224459 0.303063 0.791171 O\n0.196546 0.268331 0.498948 O\n0.174405 0.021237 0.860187 O\n0.268331 0.498948 0.196546 O\n0.325595 0.639813 0.478763 O\n0.501052 0.803454 0.731669 O\n0.078087 0.472925 0.274264 O\n0.724459 0.291171 0.803063 O\n0.731669 0.501052 0.803454 O\n0.303454 0.001052 0.231669 O\n0.978763 0.139813 0.825595 O\n0.527075 0.725736 0.921913 O\n0.774264 0.972925 0.578087 O\n0.837166 0.447093 0.463940 O\n0.947093 0.337166 0.963940 O\n0.275541 0.708829 0.196937 O\n0.463940 0.837166 0.447093 O\n0.196937 0.275541 0.708829 O\n0.725736 0.921913 0.527075 O\n0.052907 0.662834 0.036060 O\n0.578087 0.774264 0.972925 O\n0.023166 0.315008 0.085199 O\n0.708829 0.196937 0.275541 O\n0.976834 0.684992 0.914801 O\n0.421913 0.225736 0.027075 O\n0.803063 0.724459 0.291171 O\n0.674405 0.360187 0.521237 O\n0.303063 0.791171 0.224459 O\n0.860187 0.174405 0.021237 O\n0.208829 0.775541 0.696937 O\n0.998948 0.768331 0.696546 O\n0.036060 0.052907 0.662834 O\n0.815008 0.523166 0.585199 O\n0.521237 0.674405 0.360187 O\n",
"nsites": 114,
"nelements": 3,
"elements": [
"Sr",
"Re",
"O"
],
"chemical_system": "O-Re-Sr",
"density": 5.919100128170659,
"density_atomic": 0.06755739003238943,
"volume": 1687.4541770388748,
"volume_molar": 8.914111035243916,
"formula_full": "Sr30 Re12 O72",
"formula_reduced": "Sr5(ReO6)2",
"formula_anonymous": "A2B5C12",
"energy": -884.12583911,
"energy_per_atom": -7.755489816754386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -834.66183911,
"band_gap": 2.0386999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0235624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.786000Z",
"spacegroup": 167
},
{
"id": "mp-738597",
"created_at": "2022-09-04T14:47:56.379607Z",
"structure_string": "H96 Ru4 C28 S12 N4 Cl12 O16\n1.0\n15.117410 0.000000 0.000000\n0.000000 8.318741 0.000000\n0.000000 7.923959 14.848271\nH Ru C S N Cl O\n96 4 28 12 4 12 16\ndirect\n0.452884 0.672846 0.525638 H\n0.047116 0.672846 0.025638 H\n0.547116 0.327154 0.474362 H\n0.952884 0.327154 0.974362 H\n0.422457 0.806866 0.581757 H\n0.077543 0.806866 0.081757 H\n0.577543 0.193134 0.418243 H\n0.922457 0.193134 0.918243 H\n0.359303 0.608740 0.601371 H\n0.140697 0.608740 0.101371 H\n0.640697 0.391260 0.398629 H\n0.859303 0.391260 0.898629 H\n0.451628 0.004351 0.372478 H\n0.048372 0.004351 0.872478 H\n0.548372 0.995649 0.627522 H\n0.951628 0.995649 0.127522 H\n0.358338 0.154862 0.342898 H\n0.141662 0.154862 0.842898 H\n0.641662 0.845138 0.657102 H\n0.858338 0.845138 0.157102 H\n0.419729 0.104104 0.444197 H\n0.080271 0.104104 0.944197 H\n0.580271 0.895896 0.555803 H\n0.919729 0.895896 0.055803 H\n0.120294 0.934874 0.206706 H\n0.379706 0.934874 0.706706 H\n0.879706 0.065126 0.793294 H\n0.620294 0.065126 0.293294 H\n0.069523 0.723412 0.281940 H\n0.430477 0.723412 0.781940 H\n0.930477 0.276588 0.718060 H\n0.569523 0.276588 0.218060 H\n0.017112 0.936088 0.263201 H\n0.482888 0.936088 0.763201 H\n0.982888 0.063912 0.736799 H\n0.517112 0.063912 0.236799 H\n0.189832 0.164981 0.261152 H\n0.310168 0.164981 0.761152 H\n0.810168 0.835019 0.738848 H\n0.689832 0.835019 0.238848 H\n0.077607 0.154238 0.302981 H\n0.422393 0.154238 0.802981 H\n0.922393 0.845762 0.697019 H\n0.577607 0.845762 0.197019 H\n0.171806 0.123879 0.375144 H\n0.328194 0.123879 0.875144 H\n0.828194 0.876121 0.624856 H\n0.671806 0.876121 0.124856 H\n0.084456 0.466452 0.474948 H\n0.415544 0.466452 0.974948 H\n0.915544 0.533548 0.525052 H\n0.584456 0.533548 0.025052 H\n0.149537 0.322193 0.444117 H\n0.350463 0.322193 0.944117 H\n0.850463 0.677807 0.555883 H\n0.649537 0.677807 0.055883 H\n0.124646 0.249764 0.561864 H\n0.375354 0.249764 0.061864 H\n0.875354 0.750236 0.438136 H\n0.624646 0.750236 0.938136 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,
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"energy_uncorrected": -864.2071748900001,
"band_gap": 2.7961,
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"total_magnetization": 5.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.299000Z",
"spacegroup": 14
},
{
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"elements": [
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],
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"updated_at": "2021-11-28T01:34:41.458000Z",
"spacegroup": 15
},
{
"id": "mp-554402",
"created_at": "2022-09-04T14:48:27.256933Z",
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}
]
}