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{
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"results": [
{
"id": "mp-1233404",
"created_at": "2022-09-04T14:42:57.585642Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.808973 0.191764 0.310685\n0.195837 5.878604 0.022777\n0.426967 -0.009448 8.809484\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.547695 0.445478 0.758481 La\n0.000432 0.071415 0.274472 La\n0.210421 0.040399 0.916354 Mg\n0.969555 0.506675 0.466684 Co\n0.651885 0.011275 0.037475 Co\n0.013914 0.525119 0.003018 Sb\n0.466256 0.016580 0.491671 Sb\n0.470548 0.549954 0.241472 Pb\n0.930744 0.905254 0.680901 Pb\n0.603837 0.964649 0.272985 O\n0.164207 0.588586 0.792860 O\n0.382810 0.078341 0.716439 O\n0.894615 0.464895 0.221235 O\n0.193250 0.826164 0.457477 O\n0.716076 0.690084 0.950744 O\n0.742083 0.206487 0.519980 O\n0.303887 0.310712 0.028405 O\n0.265531 0.283484 0.427494 O\n0.883338 0.228041 0.931161 O\n0.654383 0.722583 0.553006 O\n0.160721 0.803408 0.074352 O\n",
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"elements": [
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"O"
],
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"volume_molar": 8.595140465258508,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.72591236000002,
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"updated_at": "2021-11-28T01:35:57.451000Z",
"spacegroup": 1
},
{
"id": "mp-1221240",
"created_at": "2022-09-04T14:42:28.897683Z",
"structure_string": "Na8 Al4 Ga2 Si6 Br2 O24\n1.0\n6.405157 6.406110 0.000000\n-6.405157 6.406110 0.000000\n0.000000 0.000353 9.056276\nNa Al Ga Si Br O\n8 4 2 6 2 24\ndirect\n0.685499 0.816217 0.315977 Na\n0.685347 0.183411 0.685020 Na\n0.314928 0.184459 0.315158 Na\n0.314783 0.815265 0.683865 Na\n0.816217 0.685499 0.815977 Na\n0.183411 0.685347 0.185020 Na\n0.184459 0.314928 0.815158 Na\n0.815265 0.314783 0.183865 Na\n0.000389 0.000419 0.250002 Al\n0.499581 0.249178 0.999965 Al\n0.000419 0.000389 0.750002 Al\n0.249178 0.499581 0.499965 Al\n0.750845 0.499686 0.500162 Ga\n0.499686 0.750845 0.000162 Ga\n0.752231 0.002211 0.000266 Si\n0.002211 0.752231 0.500266 Si\n0.497552 0.498080 0.250013 Si\n0.002188 0.247789 0.499722 Si\n0.498080 0.497552 0.750013 Si\n0.247789 0.002188 0.999722 Si\n0.499855 0.000137 0.499981 Br\n0.000137 0.499855 0.999981 Br\n0.656579 0.862208 0.065185 O\n0.943288 0.850048 0.359473 O\n0.638523 0.564383 0.343449 O\n0.650293 0.140113 0.941889 O\n0.943100 0.150040 0.640243 O\n0.637356 0.431381 0.654123 O\n0.349617 0.139831 0.058276 O\n0.061140 0.147679 0.360894 O\n0.360330 0.438497 0.352044 O\n0.343388 0.862374 0.934647 O\n0.060940 0.852394 0.639362 O\n0.359120 0.557337 0.650284 O\n0.862208 0.656579 0.565185 O\n0.850048 0.943288 0.859473 O\n0.564383 0.638523 0.843449 O\n0.140113 0.650293 0.441889 O\n0.150040 0.943100 0.140243 O\n0.431381 0.637356 0.154123 O\n0.139831 0.349617 0.558276 O\n0.147679 0.061140 0.860894 O\n0.438497 0.360330 0.852044 O\n0.862374 0.343388 0.434647 O\n0.852394 0.060940 0.139362 O\n0.557337 0.359120 0.150284 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Na",
"Al",
"Ga",
"Si",
"Br",
"O"
],
"chemical_system": "Al-Br-Ga-Na-O-Si",
"density": 2.5551609036261937,
"density_atomic": 0.06189477880683696,
"volume": 743.1967750229489,
"volume_molar": 9.729642590361415,
"formula_full": "Na8 Al4 Ga2 Si6 Br2 O24",
"formula_reduced": "Na4Al2GaSi3BrO12",
"formula_anonymous": "ABC2D3E4F12",
"energy": -320.94390343,
"energy_per_atom": -6.977041378913043,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -303.38790343,
"band_gap": 4.4147,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.733000Z",
"spacegroup": 9
},
{
"id": "mp-1218787",
"created_at": "2022-09-04T14:42:42.498565Z",
"structure_string": "Sr4 Ce1 Y3 Cu4 Ru2 O20\n1.0\n3.863094 0.000000 0.000000\n0.000000 3.863094 0.000000\n0.000000 0.000000 28.803370\nSr Ce Y Cu Ru O\n4 1 3 4 2 20\ndirect\n0.000000 0.000000 0.425652 Sr\n0.500000 0.500000 0.915907 Sr\n0.500000 0.500000 0.077866 Sr\n0.000000 0.000000 0.584521 Sr\n0.000000 0.000000 0.293152 Ce\n0.500000 0.500000 0.790163 Y\n0.500000 0.500000 0.204935 Y\n0.000000 0.000000 0.710081 Y\n0.500000 0.500000 0.356417 Cu\n0.000000 0.000000 0.853867 Cu\n0.000000 0.000000 0.144031 Cu\n0.500000 0.500000 0.646455 Cu\n0.000000 0.000000 0.999855 Ru\n0.500000 0.500000 0.500278 Ru\n0.000000 0.500000 0.347505 O\n0.500000 0.000000 0.851408 O\n0.500000 0.000000 0.347505 O\n0.000000 0.500000 0.851408 O\n0.500000 0.000000 0.151692 O\n0.000000 0.500000 0.648635 O\n0.000000 0.500000 0.151692 O\n0.500000 0.000000 0.648635 O\n0.500000 0.500000 0.430876 O\n0.000000 0.000000 0.932757 O\n0.000000 0.000000 0.068572 O\n0.500000 0.500000 0.567029 O\n0.000000 0.500000 0.250418 O\n0.500000 0.000000 0.750075 O\n0.500000 0.000000 0.250418 O\n0.000000 0.500000 0.750075 O\n0.500000 0.000000 0.001555 O\n0.000000 0.500000 0.497505 O\n0.500000 0.000000 0.497505 O\n0.000000 0.500000 0.001555 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Sr",
"Ce",
"Y",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ce-Cu-O-Ru-Sr-Y",
"density": 5.924539203916431,
"density_atomic": 0.07909791977835753,
"volume": 429.8469554606788,
"volume_molar": 7.613526091298996,
"formula_full": "Sr4 Ce1 Y3 Cu4 Ru2 O20",
"formula_reduced": "Sr4CeY3Cu4(RuO10)2",
"formula_anonymous": "AB2C3D4E4F20",
"energy": -251.1028604,
"energy_per_atom": -7.385378247058823,
"energy_above_hull": null,
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"energy_uncorrected": -237.3628604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8232015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.154000Z",
"spacegroup": 99
},
{
"id": "mp-720204",
"created_at": "2022-09-04T14:42:27.749625Z",
"structure_string": "Na2 Ca8 Ti8 Nb2 Si10 O50\n1.0\n5.514480 0.000000 0.000000\n-1.458269 5.335553 0.000000\n-0.882093 -1.208332 32.826076\nNa Ca Ti Nb Si O\n2 8 8 2 10 50\ndirect\n0.673221 0.332884 0.253900 Na\n0.270896 0.932554 0.454643 Na\n0.072646 0.727616 0.048747 Ca\n0.870292 0.526783 0.649835 Ca\n0.529603 0.873121 0.146766 Ca\n0.472334 0.127739 0.849893 Ca\n0.132148 0.470672 0.346241 Ca\n0.730540 0.070017 0.548822 Ca\n0.328585 0.672629 0.749570 Ca\n0.929218 0.273918 0.949093 Ca\n0.503181 0.500824 0.998249 Ti\n0.301443 0.302325 0.097323 Ti\n0.896119 0.893479 0.300939 Ti\n0.492366 0.490590 0.503382 Ti\n0.295423 0.293778 0.601441 Ti\n0.097254 0.099070 0.700303 Ti\n0.901603 0.899203 0.799545 Ti\n0.700299 0.702832 0.898924 Ti\n0.103268 0.109671 0.200348 Nb\n0.696634 0.703819 0.402773 Nb\n0.880312 0.520958 0.147045 Si\n0.481201 0.117875 0.348706 Si\n0.080431 0.716263 0.551643 Si\n0.720811 0.080866 0.048558 Si\n0.679300 0.318657 0.750493 Si\n0.323140 0.688046 0.250709 Si\n0.280718 0.920111 0.949523 Si\n0.920043 0.284710 0.452486 Si\n0.517235 0.877653 0.650780 Si\n0.119319 0.479923 0.849852 Si\n0.713976 0.838269 0.017874 O\n0.140868 0.569084 0.121077 O\n0.308534 0.449546 0.218299 O\n0.331051 0.467715 0.048583 O\n0.641303 0.516382 0.115802 O\n0.837250 0.259460 0.172193 O\n0.748347 0.163422 0.325019 O\n0.903942 0.044493 0.420354 O\n0.929392 0.065825 0.249229 O\n0.766846 0.337533 0.021880 O\n0.241784 0.113292 0.317543 O\n0.961374 0.088449 0.080055 O\n0.434901 0.855971 0.374192 O\n0.279686 0.137337 0.147975 O\n0.345011 0.759064 0.527285 O\n0.462349 0.035131 0.075077 O\n0.508769 0.633624 0.620295 O\n0.526413 0.664310 0.451540 O\n0.362938 0.934565 0.221552 O\n0.837874 0.708430 0.520784 O\n0.562595 0.699008 0.281720 O\n0.032191 0.459297 0.578779 O\n0.877429 0.731481 0.349685 O\n0.886194 0.760999 0.178297 O\n0.937107 0.363723 0.723840 O\n0.069173 0.642941 0.277586 O\n0.111836 0.236860 0.819135 O\n0.128462 0.265418 0.651246 O\n0.958540 0.531762 0.423551 O\n0.436591 0.309650 0.719531 O\n0.161035 0.296791 0.483264 O\n0.634552 0.062192 0.777364 O\n0.465151 0.324413 0.551758 O\n0.484300 0.358553 0.380016 O\n0.538338 0.965888 0.922779 O\n0.667485 0.241538 0.479835 O\n0.731113 0.867295 0.850105 O\n0.562147 0.135369 0.624466 O\n0.038528 0.911994 0.918501 O\n0.759285 0.885645 0.682031 O\n0.235592 0.663337 0.976235 O\n0.066620 0.930042 0.750573 O\n0.085087 0.958794 0.582759 O\n0.259738 0.832984 0.677720 O\n0.164883 0.736389 0.823061 O\n0.360742 0.487755 0.881096 O\n0.667812 0.531404 0.949414 O\n0.686234 0.561125 0.781401 O\n0.861572 0.435039 0.876604 O\n0.287475 0.161823 0.980506 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
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"Ca",
"Ti",
"Nb",
"Si",
"O"
],
"chemical_system": "Ca-Na-Nb-O-Si-Ti",
"density": 3.4663694062874235,
"density_atomic": 0.08282987617386153,
"volume": 965.8350790248488,
"volume_molar": 7.270493496041705,
"formula_full": "Na2 Ca8 Ti8 Nb2 Si10 O50",
"formula_reduced": "NaCa4Ti4Nb(SiO5)5",
"formula_anonymous": "ABC4D4E5F25",
"energy": -674.39744509,
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"band_gap": 2.9214,
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"updated_at": "2021-11-28T01:35:50.340000Z",
"spacegroup": 1
},
{
"id": "mp-695945",
"created_at": "2022-09-04T14:42:40.112647Z",
"structure_string": "Na8 H16 Ru4 C20 N24 O12\n1.0\n6.329654 0.000000 0.000000\n0.000000 12.133511 0.000000\n0.000000 0.000000 15.887447\nNa H Ru C N O\n8 16 4 20 24 12\ndirect\n0.000000 0.500000 0.746451 Na\n0.500000 0.000000 0.753549 Na\n0.000000 0.500000 0.253549 Na\n0.500000 0.000000 0.246451 Na\n0.500000 0.500000 0.877189 Na\n0.000000 0.000000 0.622811 Na\n0.500000 0.500000 0.122811 Na\n0.000000 0.000000 0.377189 Na\n0.678944 0.300321 0.787033 H\n0.321056 0.699679 0.787033 H\n0.178944 0.199679 0.712967 H\n0.821056 0.800321 0.712967 H\n0.321056 0.699679 0.212967 H\n0.678944 0.300321 0.212967 H\n0.821056 0.800321 0.287033 H\n0.178944 0.199679 0.287033 H\n0.560951 0.382091 0.728120 H\n0.439049 0.617909 0.728120 H\n0.060951 0.117909 0.771880 H\n0.939049 0.882091 0.771880 H\n0.439049 0.617909 0.271880 H\n0.560951 0.382091 0.271880 H\n0.939049 0.882091 0.228120 H\n0.060951 0.117909 0.228120 H\n0.998230 0.219149 0.000000 Ru\n0.001770 0.780851 0.000000 Ru\n0.498230 0.280851 0.500000 Ru\n0.501770 0.719149 0.500000 Ru\n0.741557 0.320700 0.000000 C\n0.258443 0.679300 0.000000 C\n0.241557 0.179300 0.500000 C\n0.758443 0.820700 0.500000 C\n0.111185 0.323370 0.091202 C\n0.888815 0.676630 0.091202 C\n0.611185 0.176630 0.408798 C\n0.388815 0.823370 0.408798 C\n0.888815 0.676630 0.908798 C\n0.111185 0.323370 0.908798 C\n0.388815 0.823370 0.591202 C\n0.611185 0.176630 0.591202 C\n0.839461 0.133735 0.907790 C\n0.160539 0.866265 0.907790 C\n0.339461 0.366265 0.592210 C\n0.660539 0.633735 0.592210 C\n0.160539 0.866265 0.092210 C\n0.839461 0.133735 0.092210 C\n0.660539 0.633735 0.407790 C\n0.339461 0.366265 0.407790 C\n0.233350 0.137802 0.000000 N\n0.766650 0.862198 0.000000 N\n0.733350 0.362198 0.500000 N\n0.266650 0.637802 0.500000 N\n0.594067 0.379030 0.000000 N\n0.405933 0.620970 0.000000 N\n0.094067 0.120970 0.500000 N\n0.905933 0.879030 0.500000 N\n0.170165 0.383518 0.144088 N\n0.829835 0.616482 0.144088 N\n0.670165 0.116482 0.355912 N\n0.329835 0.883518 0.355912 N\n0.829835 0.616482 0.855912 N\n0.170165 0.383518 0.855912 N\n0.329835 0.883518 0.644088 N\n0.670165 0.116482 0.644088 N\n0.744332 0.090042 0.853675 N\n0.255668 0.909958 0.853675 N\n0.244331 0.409958 0.646325 N\n0.755668 0.590042 0.646325 N\n0.255668 0.909958 0.146325 N\n0.744332 0.090042 0.146325 N\n0.755668 0.590042 0.353675 N\n0.244331 0.409958 0.353675 N\n0.393538 0.092617 0.000000 O\n0.606462 0.907383 0.000000 O\n0.893538 0.407383 0.500000 O\n0.106462 0.592617 0.500000 O\n0.673730 0.377807 0.770265 O\n0.326270 0.622193 0.770265 O\n0.173730 0.122193 0.729735 O\n0.826270 0.877807 0.729735 O\n0.326270 0.622193 0.229735 O\n0.673730 0.377807 0.229735 O\n0.826270 0.877807 0.270265 O\n0.173730 0.122193 0.270265 O\n",
"nsites": 84,
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"elements": [
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"Ru",
"C",
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],
"chemical_system": "C-H-N-Na-O-Ru",
"density": 1.8681075589469536,
"density_atomic": 0.06884282958102478,
"volume": 1220.1706482900436,
"volume_molar": 8.74766594669416,
"formula_full": "Na8 H16 Ru4 C20 N24 O12",
"formula_reduced": "Na2H4RuC5(N2O)3",
"formula_anonymous": "AB2C3D4E5F6",
"energy": -588.52658147,
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"updated_at": "2021-11-28T01:35:53.032000Z",
"spacegroup": 58
},
{
"id": "mp-1199113",
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"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.502256 0.000000 0.000000\n1.690129 9.999742 0.000000\n1.206576 1.577244 9.957425\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.866336 0.024292 0.196723 Li\n0.800423 0.311505 0.131468 Li\n0.133664 0.975708 0.803277 Li\n0.199577 0.688495 0.868532 Li\n0.537906 0.358688 0.529562 Li\n0.462094 0.641312 0.470438 Li\n0.837287 0.664174 0.165061 Mn\n0.000000 0.500000 0.500000 Mn\n0.162713 0.335826 0.834939 Mn\n0.336500 0.167329 0.164062 V\n0.500000 0.000000 0.500000 V\n0.663500 0.832671 0.835938 V\n0.729682 0.135873 0.900671 P\n0.948232 0.197209 0.429503 P\n0.270318 0.864127 0.099329 P\n0.051768 0.802791 0.570497 P\n0.406205 0.468580 0.234224 P\n0.593795 0.531420 0.765776 P\n0.830981 0.597212 0.939800 H\n0.835821 0.729736 0.393586 H\n0.169019 0.402788 0.060200 H\n0.164179 0.270264 0.606414 H\n0.504906 0.932192 0.270674 H\n0.495094 0.067808 0.729326 H\n0.778119 0.978982 0.908983 O\n0.672272 0.167539 0.047682 O\n0.700339 0.153171 0.494477 O\n0.831640 0.865246 0.487316 O\n0.807236 0.469074 0.852455 O\n0.985029 0.177512 0.839232 O\n0.855648 0.685513 0.965288 O\n0.999789 0.834225 0.717339 O\n0.000211 0.165775 0.282661 O\n0.900207 0.354495 0.424222 O\n0.813605 0.641399 0.369153 O\n0.221881 0.021018 0.091017 O\n0.144352 0.314487 0.034712 O\n0.168360 0.134754 0.512684 O\n0.014971 0.822488 0.160768 O\n0.299661 0.846829 0.505523 O\n0.192764 0.530926 0.147545 O\n0.186395 0.358601 0.630847 O\n0.099793 0.645505 0.575778 O\n0.521337 0.020764 0.297445 O\n0.451227 0.311405 0.240973 O\n0.358608 0.501475 0.379037 O\n0.327728 0.832461 0.952318 O\n0.478663 0.979236 0.702555 O\n0.339386 0.491593 0.833379 O\n0.518116 0.198443 0.813688 O\n0.481884 0.801557 0.186312 O\n0.660614 0.508407 0.166621 O\n0.641392 0.498525 0.620963 O\n0.548773 0.688595 0.759027 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1253394625488133,
"density_atomic": 0.09856372949330952,
"volume": 547.8688791262257,
"volume_molar": 6.10989538541029,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.30748996,
"energy_per_atom": -7.357546110370371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.59348996,
"band_gap": 0.2446999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0002307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.416000Z",
"spacegroup": 2
},
{
"id": "mp-733848",
"created_at": "2022-09-04T14:42:42.639123Z",
"structure_string": "Cd4 Re8 H32 C8 N16 O40\n1.0\n10.518981 0.000000 0.000000\n0.000000 8.302769 0.000000\n0.000000 1.277959 15.744406\nCd Re H C N O\n4 8 32 8 16 40\ndirect\n0.571025 0.877894 0.252225 Cd\n0.071025 0.622106 0.747775 Cd\n0.428975 0.122106 0.747775 Cd\n0.928975 0.377894 0.252225 Cd\n0.904637 0.968664 0.150397 Re\n0.404637 0.531336 0.849603 Re\n0.095363 0.031336 0.849603 Re\n0.595363 0.468664 0.150397 Re\n0.685119 0.187388 0.414245 Re\n0.185119 0.312612 0.585755 Re\n0.314881 0.812612 0.585755 Re\n0.814881 0.687388 0.414245 Re\n0.346334 0.486767 0.406783 H\n0.846334 0.013233 0.593217 H\n0.653666 0.513233 0.593217 H\n0.153666 0.986767 0.406783 H\n0.484134 0.590834 0.375018 H\n0.984134 0.909166 0.624982 H\n0.515866 0.409166 0.624982 H\n0.015866 0.090834 0.375018 H\n0.149338 0.572608 0.354635 H\n0.649338 0.927392 0.645365 H\n0.850662 0.427392 0.645365 H\n0.350662 0.072608 0.354635 H\n0.139063 0.746809 0.283949 H\n0.639063 0.753191 0.716051 H\n0.860937 0.253191 0.716051 H\n0.360937 0.246809 0.283949 H\n0.344499 0.172531 0.984522 H\n0.844499 0.327469 0.015478 H\n0.655501 0.827469 0.015478 H\n0.155501 0.672531 0.984522 H\n0.495677 0.238864 0.010391 H\n0.995677 0.261136 0.989609 H\n0.504323 0.761136 0.989609 H\n0.004323 0.738864 0.010391 H\n0.244799 0.973610 0.069689 H\n0.744799 0.526390 0.930311 H\n0.755201 0.026390 0.930311 H\n0.255201 0.473610 0.069689 H\n0.316476 0.886754 0.161967 H\n0.816476 0.613246 0.838033 H\n0.683524 0.113246 0.838033 H\n0.183524 0.386754 0.161967 H\n0.318580 0.686337 0.323096 C\n0.818580 0.813663 0.676904 C\n0.681420 0.313663 0.676904 C\n0.181420 0.186337 0.323096 C\n0.423202 0.061367 0.094429 C\n0.923202 0.438633 0.905571 C\n0.576798 0.938633 0.905571 C\n0.076798 0.561367 0.094429 C\n0.388717 0.576229 0.369036 N\n0.888717 0.923771 0.630964 N\n0.611283 0.423771 0.630964 N\n0.111283 0.076229 0.369036 N\n0.191294 0.671118 0.324100 N\n0.691294 0.828882 0.675900 N\n0.808706 0.328882 0.675900 N\n0.308706 0.171118 0.324100 N\n0.418448 0.169857 0.025839 N\n0.918448 0.330143 0.974161 N\n0.581552 0.830143 0.974161 N\n0.081552 0.669857 0.025839 N\n0.322564 0.961740 0.107539 N\n0.822564 0.538260 0.892461 N\n0.677436 0.038260 0.892461 N\n0.177436 0.461740 0.107539 N\n0.790517 0.891947 0.224599 O\n0.290517 0.608053 0.775401 O\n0.209483 0.108053 0.775401 O\n0.709483 0.391947 0.224599 O\n0.909371 0.181516 0.150621 O\n0.409371 0.318484 0.849379 O\n0.090629 0.818484 0.849379 O\n0.590629 0.681516 0.150621 O\n0.865336 0.918024 0.047835 O\n0.365336 0.581976 0.952165 O\n0.134664 0.081976 0.952165 O\n0.634664 0.418024 0.047835 O\n0.053461 0.892755 0.180357 O\n0.553461 0.607245 0.819643 O\n0.946539 0.107245 0.819643 O\n0.446539 0.392755 0.180357 O\n0.588905 0.069682 0.350957 O\n0.088905 0.430318 0.649043 O\n0.411095 0.930318 0.649043 O\n0.911095 0.569682 0.350957 O\n0.838922 0.216153 0.370400 O\n0.338922 0.283847 0.629600 O\n0.161078 0.783847 0.629600 O\n0.661078 0.716153 0.370400 O\n0.695891 0.090532 0.516590 O\n0.195891 0.409468 0.483410 O\n0.304109 0.909468 0.483410 O\n0.804109 0.590532 0.516590 O\n0.613023 0.373693 0.422369 O\n0.113023 0.126307 0.577631 O\n0.386977 0.626307 0.577631 O\n0.886977 0.873693 0.422369 O\n0.368571 0.806280 0.277903 O\n0.868571 0.693720 0.722097 O\n0.631429 0.193720 0.722097 O\n0.131429 0.306280 0.277903 O\n0.520844 0.057182 0.142702 O\n0.020844 0.442818 0.857298 O\n0.479156 0.942818 0.857298 O\n0.979156 0.557182 0.142702 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
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"Re",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re",
"density": 3.5403737147635774,
"density_atomic": 0.07854179986320048,
"volume": 1375.063981066236,
"volume_molar": 7.667434118506341,
"formula_full": "Cd4 Re8 H32 C8 N16 O40",
"formula_reduced": "CdRe2H8C2(N2O5)2",
"formula_anonymous": "AB2C2D4E8F10",
"energy": -754.1765948999999,
"energy_per_atom": -6.983116619444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -720.9205949,
"band_gap": 2.5378,
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"is_magnetic": false,
"total_magnetization": 0.0157301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.885000Z",
"spacegroup": 14
}
]
}