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{
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{
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"structure_string": "Ge3 O6\n1.0\n2.478765 -4.293347 0.000000\n2.478765 4.293347 0.000000\n0.000000 0.000000 5.404468\nGe O\n3 6\ndirect\n0.219883 0.219883 0.000000 Ge\n0.000000 0.780117 0.666667 Ge\n0.780117 0.000000 0.333333 Ge\n0.960027 0.381607 0.805667 O\n0.618393 0.578420 0.139000 O\n0.421580 0.039973 0.472334 O\n0.381607 0.960027 0.194333 O\n0.039973 0.421580 0.527666 O\n0.578420 0.618393 0.861000 O\n",
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},
{
"id": "mp-720808",
"created_at": "2022-09-04T14:42:17.024898Z",
"structure_string": "H4 Ru12 C34 O34\n1.0\n8.230684 0.000000 0.000000\n-3.704505 10.531578 0.000000\n-2.189920 -1.766118 15.264485\nH Ru C O\n4 12 34 34\ndirect\n0.420234 0.724344 0.761527 H\n0.579766 0.275656 0.238473 H\n0.160280 0.702091 0.633876 H\n0.839720 0.297909 0.366124 H\n0.295256 0.750850 0.848061 Ru\n0.704744 0.249150 0.151939 Ru\n0.037102 0.497872 0.790441 Ru\n0.962898 0.502128 0.209559 Ru\n0.260400 0.979506 0.781421 Ru\n0.739600 0.020494 0.218579 Ru\n0.016866 0.723841 0.710972 Ru\n0.983134 0.276159 0.289028 Ru\n0.389082 0.837001 0.672467 Ru\n0.610918 0.162999 0.327533 Ru\n0.272336 0.583909 0.677685 Ru\n0.727664 0.416091 0.322315 Ru\n0.161427 0.760890 0.936241 C\n0.838573 0.239110 0.063759 C\n0.492800 0.892055 0.906529 C\n0.507200 0.107945 0.093471 C\n0.400705 0.641099 0.906271 C\n0.599295 0.358901 0.093729 C\n0.864443 0.356493 0.720079 C\n0.135557 0.643507 0.279921 C\n0.139824 0.387170 0.843655 C\n0.860176 0.612830 0.156345 C\n0.894099 0.496875 0.876714 C\n0.105901 0.503125 0.123286 C\n0.192851 0.087118 0.706005 C\n0.807149 0.912882 0.293995 C\n0.461592 0.119275 0.831338 C\n0.538408 0.880725 0.168662 C\n0.124578 0.009535 0.864530 C\n0.875422 0.990465 0.135470 C\n0.840213 0.577339 0.642003 C\n0.159787 0.422661 0.357997 C\n0.871604 0.742512 0.791466 C\n0.128396 0.257488 0.208534 C\n0.958581 0.834407 0.630188 C\n0.041419 0.165593 0.369812 C\n0.615582 0.952160 0.709920 C\n0.384418 0.047840 0.290080 C\n0.354602 0.938529 0.584538 C\n0.645398 0.061471 0.415462 C\n0.452402 0.706065 0.595039 C\n0.547598 0.293935 0.404961 C\n0.133238 0.448695 0.594176 C\n0.866762 0.551305 0.405824 C\n0.403857 0.484472 0.715403 C\n0.596143 0.515528 0.284597 C\n0.087356 0.765724 0.993795 O\n0.912644 0.234276 0.006205 O\n0.616652 0.960344 0.952917 O\n0.383348 0.039656 0.047083 O\n0.483717 0.589570 0.944515 O\n0.516283 0.410430 0.055485 O\n0.757611 0.269050 0.678009 O\n0.242389 0.730950 0.321991 O\n0.200242 0.316185 0.874476 O\n0.799758 0.683815 0.125524 O\n0.807923 0.492137 0.930258 O\n0.192077 0.507863 0.069742 O\n0.152966 0.157761 0.663106 O\n0.847034 0.842239 0.336894 O\n0.581216 0.208172 0.862376 O\n0.418784 0.791828 0.137624 O\n0.042361 0.032871 0.913354 O\n0.957639 0.967129 0.086646 O\n0.726053 0.502097 0.593872 O\n0.273947 0.497903 0.406128 O\n0.773433 0.750824 0.836556 O\n0.226567 0.249176 0.163444 O\n0.908170 0.887039 0.576177 O\n0.091830 0.112961 0.423823 O\n0.758252 0.020589 0.735046 O\n0.241748 0.979411 0.264954 O\n0.331822 0.999396 0.529062 O\n0.668178 0.000604 0.470938 O\n0.530981 0.691426 0.540726 O\n0.469019 0.308574 0.459274 O\n0.042814 0.363515 0.543184 O\n0.957186 0.636485 0.456816 O\n0.486771 0.422914 0.740701 O\n0.513229 0.577086 0.259299 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "C-H-O-Ru",
"density": 2.7223264021970066,
"density_atomic": 0.0634845072134873,
"volume": 1323.1574708065807,
"volume_molar": 9.486000639098595,
"formula_full": "H4 Ru12 C34 O34",
"formula_reduced": "H2Ru6(CO)17",
"formula_anonymous": "A2B6C17D17",
"energy": -679.86562681,
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"band_gap": 1.5791,
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"updated_at": "2021-11-28T01:35:43.037000Z",
"spacegroup": 2
},
{
"id": "mp-865419",
"created_at": "2022-09-04T14:42:17.034861Z",
"structure_string": "U2 Fe12 P7\n1.0\n4.504823 -7.802582 0.000000\n4.504823 7.802582 0.000000\n0.000000 0.000000 3.606182\nU Fe P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.500000 U\n0.816346 0.607972 0.000000 Fe\n0.392028 0.208374 0.000000 Fe\n0.791626 0.183654 0.000000 Fe\n0.046367 0.774636 0.500000 Fe\n0.225364 0.271730 0.500000 Fe\n0.728270 0.953633 0.500000 Fe\n0.106030 0.402853 0.000000 Fe\n0.597147 0.703177 0.000000 Fe\n0.296823 0.893970 0.000000 Fe\n0.895360 0.439503 0.500000 Fe\n0.560497 0.455856 0.500000 Fe\n0.544144 0.104640 0.500000 Fe\n0.771572 0.730595 0.500000 P\n0.269405 0.040977 0.500000 P\n0.959023 0.228428 0.500000 P\n0.666667 0.333333 0.000000 P\n0.068266 0.629773 0.000000 P\n0.370227 0.438493 0.000000 P\n0.561507 0.931734 0.000000 P\n",
"nsites": 21,
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"elements": [
"U",
"Fe",
"P"
],
"chemical_system": "Fe-P-U",
"density": 8.92803230463078,
"density_atomic": 0.0828372331491413,
"volume": 253.5091914790455,
"volume_molar": 7.2698477859076425,
"formula_full": "U2 Fe12 P7",
"formula_reduced": "U2Fe12P7",
"formula_anonymous": "A2B7C12",
"energy": -176.41014026,
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"updated_at": "2021-11-28T01:35:41.149000Z",
"spacegroup": 174
},
{
"id": "mp-1203548",
"created_at": "2022-09-04T14:42:17.001212Z",
"structure_string": "Cd6 Se8 O24\n1.0\n9.535666 0.000000 0.000000\n0.000000 7.426734 0.000000\n0.000000 3.707368 8.732794\nCd Se O\n6 8 24\ndirect\n0.870642 0.382132 0.659237 Cd\n0.370642 0.117868 0.340763 Cd\n0.129358 0.617868 0.340763 Cd\n0.629358 0.882132 0.659237 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.500000 Cd\n0.884516 0.868499 0.884847 Se\n0.384516 0.631501 0.115153 Se\n0.115484 0.131501 0.115153 Se\n0.615484 0.368499 0.884847 Se\n0.165609 0.541966 0.705892 Se\n0.665609 0.958034 0.294108 Se\n0.834391 0.458034 0.294108 Se\n0.334391 0.041966 0.705892 Se\n0.862423 0.047181 0.698086 O\n0.362423 0.452819 0.301914 O\n0.137577 0.952819 0.301914 O\n0.637577 0.547181 0.698086 O\n0.733872 0.741004 0.901263 O\n0.233872 0.758996 0.098737 O\n0.266128 0.258996 0.098737 O\n0.766128 0.241004 0.901263 O\n0.025616 0.743560 0.870297 O\n0.525616 0.756440 0.129703 O\n0.974384 0.256440 0.129703 O\n0.474384 0.243560 0.870297 O\n0.085877 0.318696 0.783173 O\n0.585877 0.181304 0.216827 O\n0.914123 0.681304 0.216827 O\n0.414123 0.818696 0.783173 O\n0.020255 0.662954 0.590702 O\n0.520255 0.837046 0.409298 O\n0.979745 0.337046 0.409298 O\n0.479745 0.162954 0.590702 O\n0.264913 0.526665 0.555464 O\n0.764913 0.973335 0.444536 O\n0.735087 0.473335 0.444536 O\n0.235087 0.026665 0.555464 O\n",
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"elements": [
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],
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"density": 4.538031471739684,
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"volume": 618.4464711125644,
"volume_molar": 9.800978162013516,
"formula_full": "Cd6 Se8 O24",
"formula_reduced": "Cd3(SeO3)4",
"formula_anonymous": "A3B4C12",
"energy": -199.06571941,
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"spacegroup": 14
},
{
"id": "mp-1038173",
"created_at": "2022-09-04T14:42:17.004577Z",
"structure_string": "Mg30 Ti1 Mn1 O32\n1.0\n8.561100 0.000000 0.000000\n0.000000 8.561100 0.000000\n0.000000 0.000000 8.524104\nMg Ti Mn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250972 0.249597 Mg\n0.000000 0.250972 0.750403 Mg\n0.000000 0.749028 0.249597 Mg\n0.000000 0.749028 0.750403 Mg\n0.500000 0.249849 0.249656 Mg\n0.500000 0.249849 0.750344 Mg\n0.500000 0.750151 0.249656 Mg\n0.500000 0.750151 0.750344 Mg\n0.250972 0.000000 0.249597 Mg\n0.250972 0.000000 0.750403 Mg\n0.249849 0.500000 0.249656 Mg\n0.249849 0.500000 0.750344 Mg\n0.749028 0.000000 0.249597 Mg\n0.749028 0.000000 0.750403 Mg\n0.750151 0.500000 0.249656 Mg\n0.750151 0.500000 0.750344 Mg\n0.250686 0.250686 0.000000 Mg\n0.251721 0.251721 0.500000 Mg\n0.250686 0.749314 0.000000 Mg\n0.251721 0.748279 0.500000 Mg\n0.749314 0.250686 0.000000 Mg\n0.748279 0.251721 0.500000 Mg\n0.749314 0.749314 0.000000 Mg\n0.748279 0.748279 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.258188 0.000000 0.000000 O\n0.253725 0.000000 0.500000 O\n0.251091 0.500000 0.000000 O\n0.250483 0.500000 0.500000 O\n0.741812 0.000000 0.000000 O\n0.746275 0.000000 0.500000 O\n0.748909 0.500000 0.000000 O\n0.749517 0.500000 0.500000 O\n0.249543 0.249543 0.250288 O\n0.249543 0.249543 0.749712 O\n0.249543 0.750457 0.250288 O\n0.249543 0.750457 0.749712 O\n0.750457 0.249543 0.250288 O\n0.750457 0.249543 0.749712 O\n0.750457 0.750457 0.250288 O\n0.750457 0.750457 0.749712 O\n0.000000 0.000000 0.248318 O\n0.000000 0.000000 0.751682 O\n0.000000 0.500000 0.250786 O\n0.000000 0.500000 0.749214 O\n0.500000 0.000000 0.250786 O\n0.500000 0.000000 0.749214 O\n0.500000 0.500000 0.250356 O\n0.500000 0.500000 0.749644 O\n0.000000 0.258188 0.000000 O\n0.000000 0.253725 0.500000 O\n0.000000 0.741812 0.000000 O\n0.000000 0.746275 0.500000 O\n0.500000 0.251091 0.000000 O\n0.500000 0.250483 0.500000 O\n0.500000 0.748909 0.000000 O\n0.500000 0.749517 0.500000 O\n",
"nsites": 64,
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"elements": [
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],
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"volume": 624.7523230950937,
"volume_molar": 5.8786662965869585,
"formula_full": "Mg30 Ti1 Mn1 O32",
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"energy": -414.20170642,
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"updated_at": "2021-11-28T01:35:43.784000Z",
"spacegroup": 123
},
{
"id": "mp-582587",
"created_at": "2022-09-04T14:42:17.009183Z",
"structure_string": "Sb8 H48 C16 I8\n1.0\n7.023057 0.000000 0.000000\n0.000000 11.095329 0.000000\n0.000000 0.000000 17.616801\nSb H C I\n8 48 16 8\ndirect\n0.205943 0.867629 0.675704 Sb\n0.794057 0.367629 0.824296 Sb\n0.205943 0.632371 0.175704 Sb\n0.294057 0.367629 0.675704 Sb\n0.294057 0.132371 0.175704 Sb\n0.705943 0.632371 0.324296 Sb\n0.794057 0.132371 0.324296 Sb\n0.705943 0.867629 0.824296 Sb\n0.999142 0.653724 0.424750 H\n0.514758 0.650537 0.460613 H\n0.526358 0.985274 0.626280 H\n0.087790 0.702875 0.571706 H\n0.618032 0.272841 0.612437 H\n0.499142 0.846276 0.575250 H\n0.026358 0.514726 0.373720 H\n0.118032 0.227159 0.387563 H\n0.499142 0.653724 0.075250 H\n0.985242 0.150537 0.460613 H\n0.618032 0.227159 0.112437 H\n0.014758 0.650537 0.039387 H\n0.412210 0.202875 0.571706 H\n0.118032 0.272841 0.887563 H\n0.973642 0.485274 0.626280 H\n0.881968 0.772841 0.612437 H\n0.858461 0.525336 0.450898 H\n0.141539 0.025336 0.049102 H\n0.641539 0.025336 0.450898 H\n0.473642 0.485274 0.873720 H\n0.587790 0.702875 0.928294 H\n0.881968 0.727159 0.112437 H\n0.087790 0.797125 0.071706 H\n0.912210 0.297125 0.428294 H\n0.985242 0.349463 0.960613 H\n0.973642 0.014726 0.126280 H\n0.587790 0.797125 0.428294 H\n0.000858 0.346276 0.575250 H\n0.412210 0.297125 0.071706 H\n0.485242 0.349463 0.539387 H\n0.000858 0.153724 0.075250 H\n0.485242 0.150537 0.039387 H\n0.999142 0.846276 0.924750 H\n0.912210 0.202875 0.928294 H\n0.358461 0.525336 0.049102 H\n0.026358 0.985274 0.873720 H\n0.014758 0.849463 0.539387 H\n0.141539 0.474664 0.549102 H\n0.500858 0.153724 0.424750 H\n0.473642 0.014726 0.373720 H\n0.526358 0.514726 0.126280 H\n0.514758 0.849463 0.960613 H\n0.381968 0.772841 0.887563 H\n0.858461 0.974664 0.950898 H\n0.641539 0.474664 0.950898 H\n0.500858 0.346276 0.924750 H\n0.381968 0.727159 0.387563 H\n0.358461 0.974664 0.549102 H\n0.476284 0.210981 0.088446 C\n0.925407 0.926683 0.903557 C\n0.523716 0.710981 0.411554 C\n0.074593 0.426683 0.596443 C\n0.074593 0.073317 0.096443 C\n0.476284 0.289019 0.588446 C\n0.023716 0.710981 0.088446 C\n0.425407 0.926683 0.596443 C\n0.523716 0.789019 0.911554 C\n0.023716 0.789019 0.588446 C\n0.425407 0.573317 0.096443 C\n0.976284 0.210981 0.411554 C\n0.574593 0.426683 0.903557 C\n0.925407 0.573317 0.403557 C\n0.976284 0.289019 0.911554 C\n0.574593 0.073317 0.403557 C\n0.509906 0.093743 0.830528 I\n0.490094 0.593743 0.669472 I\n0.009906 0.406257 0.169472 I\n0.509906 0.406257 0.330528 I\n0.490094 0.906257 0.169472 I\n0.990094 0.593743 0.830528 I\n0.990094 0.906257 0.330528 I\n0.009906 0.093743 0.669472 I\n",
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"volume": 1372.7562392867933,
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"formula_full": "Sb8 H48 C16 I8",
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"spacegroup": 61
},
{
"id": "mp-1100800",
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