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{
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"formula_full": "Ge4 H48 N16 F32",
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{
"id": "mp-1212932",
"created_at": "2022-09-04T14:46:37.180856Z",
"structure_string": "Ru6 N36 Cl18\n1.0\n10.702167 5.926999 0.000000\n-10.702167 5.926999 0.000000\n0.000000 4.916135 12.095300\nRu N Cl\n6 36 18\ndirect\n0.623540 0.376460 0.000000 Ru\n0.376460 0.623540 0.000000 Ru\n0.876803 0.123197 0.500000 Ru\n0.123197 0.876803 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.233467 0.817629 0.352499 N\n0.766533 0.182371 0.647501 N\n0.182371 0.766533 0.647501 N\n0.817629 0.233467 0.352499 N\n0.380544 0.380544 0.423543 N\n0.619456 0.619456 0.576457 N\n0.598445 0.401555 0.500000 N\n0.401555 0.598445 0.500000 N\n0.590411 0.454771 0.109024 N\n0.409589 0.545229 0.890976 N\n0.545229 0.409589 0.890976 N\n0.454771 0.590411 0.109024 N\n0.700595 0.915369 0.056206 N\n0.299405 0.084631 0.943794 N\n0.084631 0.299405 0.943794 N\n0.915369 0.700595 0.056206 N\n0.806130 0.940925 0.038309 N\n0.193870 0.059075 0.961691 N\n0.059075 0.193870 0.961691 N\n0.940925 0.806130 0.038309 N\n0.985741 0.985741 0.158582 N\n0.014259 0.014259 0.841418 N\n0.805008 0.965045 0.590349 N\n0.194992 0.034955 0.409651 N\n0.034955 0.194992 0.409651 N\n0.965045 0.805008 0.590349 N\n0.617095 0.617095 0.363415 N\n0.382905 0.382905 0.636585 N\n0.540827 0.204044 0.057355 N\n0.459173 0.795956 0.942645 N\n0.795956 0.459173 0.942645 N\n0.204044 0.540827 0.057355 N\n0.763632 0.107080 0.392525 N\n0.236368 0.892920 0.607475 N\n0.892920 0.236368 0.607475 N\n0.107080 0.763632 0.392525 N\n0.741573 0.001889 0.308993 Cl\n0.258427 0.998111 0.691007 Cl\n0.998111 0.258427 0.691007 Cl\n0.001889 0.741573 0.308993 Cl\n0.528485 0.528485 0.151657 Cl\n0.471515 0.471515 0.848343 Cl\n0.323911 0.911875 0.212178 Cl\n0.676089 0.088125 0.787822 Cl\n0.088125 0.676089 0.787822 Cl\n0.911875 0.323911 0.212178 Cl\n0.621431 0.338915 0.399947 Cl\n0.378569 0.661085 0.600053 Cl\n0.661085 0.378569 0.600053 Cl\n0.338915 0.621431 0.399947 Cl\n0.889630 0.889630 0.810079 Cl\n0.110370 0.110370 0.189921 Cl\n0.763492 0.763492 0.507871 Cl\n0.236508 0.236508 0.492129 Cl\n",
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"formula_full": "Ru6 N36 Cl18",
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{
"id": "mp-1202430",
"created_at": "2022-09-04T14:39:41.639094Z",
"structure_string": "Al4 H30 S2 Cl2 O26\n1.0\n0.024029 0.000000 -7.566015\n9.732262 0.000000 0.456235\n-4.878146 -8.211500 3.554890\nAl H S Cl O\n4 30 2 2 26\ndirect\n0.046140 0.147565 0.656377 Al\n0.110237 0.508812 0.656377 Al\n0.953860 0.852435 0.343623 Al\n0.889763 0.491188 0.343623 Al\n0.167321 0.174323 0.939732 H\n0.272411 0.765409 0.939732 H\n0.832679 0.825677 0.060268 H\n0.727589 0.234591 0.060268 H\n0.683837 0.135675 0.495409 H\n0.311572 0.359734 0.495409 H\n0.316163 0.864325 0.504591 H\n0.688428 0.640266 0.504591 H\n0.178949 0.428949 0.857899 H\n0.821051 0.571051 0.142101 H\n0.742280 0.240901 0.686223 H\n0.443944 0.445322 0.686223 H\n0.257720 0.759099 0.313777 H\n0.556056 0.554678 0.313777 H\n0.375197 0.061786 0.737778 H\n0.862581 0.675993 0.737778 H\n0.624803 0.938214 0.262222 H\n0.137419 0.324007 0.262222 H\n0.427890 0.244531 0.779733 H\n0.851843 0.535202 0.779733 H\n0.572110 0.755469 0.220267 H\n0.148157 0.464798 0.220267 H\n0.074753 0.130600 0.403900 H\n0.829147 0.273300 0.403900 H\n0.925247 0.869400 0.596100 H\n0.170853 0.726700 0.596100 H\n0.933468 0.132515 0.865801 H\n0.432333 0.733286 0.865801 H\n0.066532 0.867485 0.134199 H\n0.567667 0.266714 0.134199 H\n0.352114 0.102114 0.204228 S\n0.647886 0.897886 0.795772 S\n0.328066 0.578066 0.156133 Cl\n0.671934 0.421934 0.843867 Cl\n0.011822 0.077574 0.442357 O\n0.930535 0.364783 0.442357 O\n0.988178 0.922426 0.557643 O\n0.069465 0.635217 0.557643 O\n0.049956 0.176332 0.857817 O\n0.307861 0.681485 0.857817 O\n0.950044 0.823668 0.142183 O\n0.692139 0.318515 0.142183 O\n0.772233 0.151574 0.602633 O\n0.330400 0.451059 0.602633 O\n0.227767 0.848426 0.397367 O\n0.669600 0.548941 0.397367 O\n0.119172 0.369172 0.738343 O\n0.880828 0.630828 0.261657 O\n0.253841 0.197370 0.309110 O\n0.555270 0.111740 0.309110 O\n0.746159 0.802630 0.690890 O\n0.444730 0.888260 0.690890 O\n0.322666 0.156970 0.749286 O\n0.926620 0.592316 0.749286 O\n0.677334 0.843030 0.250714 O\n0.073380 0.407684 0.250714 O\n0.362504 0.168284 0.100820 O\n0.238316 0.932536 0.100820 O\n0.637496 0.831716 0.899180 O\n0.761684 0.067464 0.899180 O\n",
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{
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"created_at": "2022-09-04T14:40:12.234657Z",
"structure_string": "Li4 Ga4 H16\n1.0\n3.630787 0.000000 3.265352\n3.629795 0.000000 -6.691418\n0.000000 7.836640 0.000000\nLi Ga H\n4 4 16\ndirect\n0.743339 0.322504 0.460033 Li\n0.756661 0.177496 0.960033 Li\n0.256661 0.677496 0.539967 Li\n0.243339 0.822504 0.039967 Li\n0.726265 0.567116 0.794308 Ga\n0.773735 0.932884 0.294308 Ga\n0.273735 0.432884 0.205692 Ga\n0.226265 0.067116 0.705692 Ga\n0.074746 0.270734 0.105063 H\n0.425254 0.229266 0.605063 H\n0.925254 0.729266 0.894937 H\n0.574746 0.770734 0.394937 H\n0.112026 0.476254 0.376139 H\n0.387974 0.023746 0.876139 H\n0.887974 0.523746 0.623861 H\n0.612026 0.976254 0.123861 H\n0.652039 0.389931 0.908271 H\n0.847961 0.110069 0.408271 H\n0.347961 0.610069 0.091729 H\n0.152039 0.889931 0.591729 H\n0.446176 0.623269 0.734967 H\n0.053824 0.876731 0.234967 H\n0.553824 0.376731 0.265033 H\n0.946176 0.123269 0.765033 H\n",
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{
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"structure_string": "H20 Cl4 O24\n1.0\n6.111244 0.000000 0.000000\n0.000000 7.254684 0.000000\n0.000000 0.000000 10.807158\nH Cl O\n20 4 24\ndirect\n0.231982 0.792279 0.645404 H\n0.252007 0.747026 0.791083 H\n0.252363 0.990038 0.748205 H\n0.752007 0.752974 0.208917 H\n0.731982 0.707721 0.354596 H\n0.752363 0.509962 0.251795 H\n0.268018 0.207721 0.145404 H\n0.247637 0.009962 0.248205 H\n0.247993 0.252974 0.291083 H\n0.747637 0.490038 0.751795 H\n0.768018 0.292279 0.854596 H\n0.747993 0.247026 0.708917 H\n0.263104 0.197759 0.852904 H\n0.245306 0.242397 0.708601 H\n0.745306 0.257603 0.291399 H\n0.763104 0.302241 0.147096 H\n0.236896 0.802241 0.352904 H\n0.254694 0.757603 0.208601 H\n0.736896 0.697759 0.647096 H\n0.754694 0.742397 0.791399 H\n0.172194 0.499585 0.500735 Cl\n0.672194 0.000415 0.499265 Cl\n0.327806 0.500415 0.000735 Cl\n0.827806 0.999585 0.999265 Cl\n0.155106 0.704996 0.501521 O\n0.655106 0.795004 0.498479 O\n0.344894 0.295004 0.001521 O\n0.844894 0.204996 0.998479 O\n0.955516 0.420089 0.501218 O\n0.455516 0.079911 0.498782 O\n0.544484 0.579911 0.001218 O\n0.044484 0.920089 0.998782 O\n0.294375 0.444903 0.610822 O\n0.794375 0.055097 0.389178 O\n0.205625 0.555097 0.110822 O\n0.705625 0.944903 0.889178 O\n0.208307 0.552159 0.888936 O\n0.708307 0.947841 0.111064 O\n0.291693 0.447841 0.388936 O\n0.791693 0.052159 0.611064 O\n0.295937 0.835505 0.725462 O\n0.795937 0.664495 0.274538 O\n0.204063 0.164495 0.225462 O\n0.704063 0.335505 0.774538 O\n0.203285 0.152497 0.773284 O\n0.703285 0.347503 0.226716 O\n0.296715 0.847503 0.273284 O\n0.796715 0.652497 0.726716 O\n",
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{
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"structure_string": "Rb1 Mg14 B1\n1.0\n6.680540 0.211401 0.000000\n-3.157191 5.468415 0.000000\n0.000000 0.000000 10.299426\nRb Mg B\n1 14 1\ndirect\n0.104965 0.302482 0.125000 Rb\n0.171749 0.335874 0.625000 Mg\n0.156993 0.828496 0.625000 Mg\n0.608797 0.302042 0.125000 Mg\n0.658314 0.335419 0.625000 Mg\n0.608797 0.806754 0.125000 Mg\n0.658314 0.822894 0.625000 Mg\n0.341391 0.158098 0.377278 Mg\n0.341391 0.158098 0.872722 Mg\n0.341391 0.683293 0.377278 Mg\n0.341391 0.683293 0.872722 Mg\n0.818993 0.159497 0.397120 Mg\n0.818993 0.159497 0.852880 Mg\n0.858852 0.679427 0.348228 Mg\n0.858852 0.679427 0.901772 Mg\n0.310820 0.905409 0.125000 B\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.30687375,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 18.9181255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.847000Z",
"spacegroup": 63
}
]
}