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{
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"formula_full": "Mo4 H80 C28 N4 Cl4 O24",
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{
"id": "mp-1204585",
"created_at": "2022-09-04T14:42:23.649498Z",
"structure_string": "Ba8 Na2 Al4 B16 Cl6 O36\n1.0\n12.226555 0.000000 0.000000\n0.000000 12.226555 0.000000\n0.000000 0.000000 6.921825\nBa Na Al B Cl O\n8 2 4 16 6 36\ndirect\n0.482940 0.777909 0.721313 Ba\n0.517060 0.222091 0.721313 Ba\n0.017060 0.277909 0.221313 Ba\n0.982940 0.722091 0.221313 Ba\n0.222091 0.517060 0.721313 Ba\n0.777909 0.482940 0.721313 Ba\n0.277909 0.017060 0.221313 Ba\n0.722091 0.982940 0.221313 Ba\n0.500000 0.500000 0.393895 Na\n0.000000 0.000000 0.893895 Na\n0.797455 0.797455 0.713643 Al\n0.202545 0.202545 0.713643 Al\n0.702545 0.297455 0.213643 Al\n0.297455 0.702545 0.213643 Al\n0.732930 0.732930 0.086659 B\n0.267070 0.267070 0.086659 B\n0.767070 0.232930 0.586659 B\n0.232930 0.767070 0.586659 B\n0.684437 0.684437 0.417852 B\n0.315563 0.315563 0.417852 B\n0.815563 0.184437 0.917852 B\n0.184437 0.815563 0.917852 B\n0.034300 0.766461 0.682311 B\n0.965700 0.233539 0.682311 B\n0.465700 0.266461 0.182311 B\n0.534300 0.733539 0.182311 B\n0.233539 0.965700 0.682311 B\n0.766461 0.034300 0.682311 B\n0.266461 0.465700 0.182311 B\n0.733539 0.534300 0.182311 B\n0.500000 0.500000 0.781185 Cl\n0.000000 0.000000 0.281185 Cl\n0.500000 0.000000 0.948928 Cl\n0.000000 0.500000 0.448928 Cl\n0.000000 0.500000 0.948928 Cl\n0.500000 0.000000 0.448928 Cl\n0.614287 0.756467 0.046594 O\n0.385713 0.243533 0.046594 O\n0.885713 0.256467 0.546594 O\n0.114287 0.743533 0.546594 O\n0.243533 0.385713 0.046594 O\n0.756467 0.614287 0.046594 O\n0.256467 0.885713 0.546594 O\n0.743533 0.114287 0.546594 O\n0.563525 0.701972 0.368671 O\n0.436475 0.298028 0.368671 O\n0.936475 0.201972 0.868671 O\n0.063525 0.798028 0.868671 O\n0.298028 0.436475 0.368671 O\n0.701972 0.563525 0.368671 O\n0.201972 0.936475 0.868671 O\n0.798028 0.063525 0.868671 O\n0.801841 0.801841 0.969987 O\n0.198159 0.198159 0.969987 O\n0.698159 0.301841 0.469987 O\n0.301841 0.698159 0.469987 O\n0.701623 0.701623 0.621500 O\n0.298377 0.298377 0.621500 O\n0.798377 0.201623 0.121500 O\n0.201623 0.798377 0.121500 O\n0.753679 0.753679 0.294581 O\n0.246321 0.246321 0.294581 O\n0.746321 0.253679 0.794581 O\n0.253679 0.746321 0.794581 O\n0.928213 0.760998 0.624425 O\n0.071787 0.239002 0.624425 O\n0.571787 0.260998 0.124425 O\n0.428213 0.739002 0.124425 O\n0.239002 0.071787 0.624425 O\n0.760998 0.928213 0.624425 O\n0.260998 0.571787 0.124425 O\n0.739002 0.428213 0.124425 O\n",
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{
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{
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"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",
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"formula_full": "Sr4 Ce1 Y3 Cu4 Ru2 O20",
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{
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"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",
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"elements": [
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"chemical_system": "C-Cd-H-N-O-Re",
"density": 3.5403737147635774,
"density_atomic": 0.07854179986320048,
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"volume_molar": 7.667434118506341,
"formula_full": "Cd4 Re8 H32 C8 N16 O40",
"formula_reduced": "CdRe2H8C2(N2O5)2",
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"energy_uncorrected": -720.9205949,
"band_gap": 2.5378,
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"updated_at": "2021-11-28T01:36:00.885000Z",
"spacegroup": 14
},
{
"id": "mp-1173142",
"created_at": "2022-09-04T14:42:41.794435Z",
"structure_string": "Sr2 Yb2 Al4 Si4 N10 O4\n1.0\n6.048015 0.007541 -0.014269\n-3.017776 5.359178 0.045012\n-0.021840 0.040720 10.039617\nSr Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.342715 0.665351 0.230431 Sr\n0.678426 0.358197 0.755722 Sr\n0.328656 0.659388 0.873191 Yb\n0.659506 0.330135 0.374432 Yb\n0.167021 0.835590 0.558197 Al\n0.169400 0.338676 0.558709 Al\n0.674266 0.833358 0.559556 Al\n0.833495 0.663427 0.063468 Al\n0.007464 0.011236 0.800657 Si\n0.999722 0.000003 0.297066 Si\n0.339595 0.162771 0.061347 Si\n0.830059 0.174837 0.060321 Si\n0.124690 0.825611 0.741320 N\n0.007907 0.010743 0.475530 N\n0.148784 0.304024 0.739729 N\n0.299516 0.145957 0.230707 N\n0.705204 0.815096 0.743546 N\n0.811384 0.701625 0.243350 N\n0.517922 0.032705 0.004955 N\n0.994613 0.485996 0.026989 N\n0.828395 0.133320 0.232239 N\n0.009472 0.015443 0.986438 N\n0.031081 0.522282 0.498572 O\n0.497759 0.988377 0.519549 O\n0.493336 0.517122 0.506145 O\n0.499613 0.468727 0.011955 O\n",
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],
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"formula_full": "Sr2 Yb2 Al4 Si4 N10 O4",
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{
"id": "mp-1195775",
"created_at": "2022-09-04T14:42:39.439139Z",
"structure_string": "B4 P4 H16 N4 O16 F4\n1.0\n7.707613 0.000000 0.000000\n0.000000 7.707613 0.000000\n0.000000 0.000000 7.707613\nB P H N O F\n4 4 16 4 16 4\ndirect\n0.134334 0.634334 0.865666 B\n0.634334 0.865666 0.134334 B\n0.865666 0.134334 0.634334 B\n0.365666 0.365666 0.365666 B\n0.901507 0.901507 0.901507 P\n0.098493 0.401507 0.598493 P\n0.401507 0.598493 0.098493 P\n0.598493 0.098493 0.401507 P\n0.083716 0.749753 0.394418 H\n0.605582 0.583716 0.750247 H\n0.249753 0.105582 0.916284 H\n0.583716 0.750247 0.605582 H\n0.105582 0.916284 0.249753 H\n0.749753 0.394418 0.083716 H\n0.916284 0.249753 0.105582 H\n0.394418 0.083716 0.749753 H\n0.750247 0.605582 0.583716 H\n0.416284 0.250247 0.894418 H\n0.894418 0.416284 0.250247 H\n0.250247 0.894418 0.416284 H\n0.045296 0.954704 0.454704 H\n0.545296 0.545296 0.545296 H\n0.454704 0.045296 0.954704 H\n0.954704 0.454704 0.045296 H\n0.122192 0.877808 0.377808 N\n0.622192 0.622192 0.622192 N\n0.377808 0.122192 0.877808 N\n0.877808 0.377808 0.122192 N\n0.959092 0.707066 0.889101 O\n0.110899 0.459092 0.792934 O\n0.207066 0.610899 0.040908 O\n0.459092 0.792934 0.110899 O\n0.610899 0.040908 0.207066 O\n0.707066 0.889101 0.959092 O\n0.040908 0.207066 0.610899 O\n0.889101 0.959092 0.707066 O\n0.792934 0.110899 0.459092 O\n0.540908 0.292934 0.389101 O\n0.389101 0.540908 0.292934 O\n0.292934 0.389101 0.540908 O\n0.014721 0.014721 0.014721 O\n0.985279 0.514721 0.485279 O\n0.514721 0.485279 0.985279 O\n0.485279 0.985279 0.514721 O\n0.240270 0.740270 0.759730 F\n0.740270 0.759730 0.240270 F\n0.759730 0.240270 0.740270 F\n0.259730 0.259730 0.259730 F\n",
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}
]
}