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{
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"elements": [
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],
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"density": 1.5839987437396499,
"density_atomic": 0.07733187098763097,
"volume": 2043.1420833626498,
"volume_molar": 7.787398239676918,
"formula_full": "Si4 B2 H36 C62 S2 O6 F46",
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"updated_at": "2021-11-28T01:35:56.528000Z",
"spacegroup": 2
},
{
"id": "mp-643446",
"created_at": "2022-09-04T14:43:05.820407Z",
"structure_string": "Ca2 Al1 H8 S2 Cl1 O12 F2\n1.0\n-3.481339 3.481339 6.610371\n3.481339 -3.481339 6.610371\n3.481339 3.481339 -6.610371\nCa Al H S Cl O F\n2 1 8 2 1 12 2\ndirect\n0.302368 0.302368 0.000000 Ca\n0.697632 0.697632 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.035780 0.600907 0.759438 H\n0.841469 0.276341 0.240562 H\n0.276341 0.035780 0.434872 H\n0.600907 0.841469 0.565128 H\n0.964220 0.399093 0.240562 H\n0.158531 0.723659 0.759438 H\n0.723659 0.964220 0.565128 H\n0.399093 0.158531 0.434872 H\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 Cl\n0.654441 0.252691 0.274977 O\n0.977714 0.379464 0.725023 O\n0.379464 0.654441 0.401750 O\n0.252691 0.977714 0.598250 O\n0.345559 0.747309 0.725023 O\n0.022286 0.620536 0.274977 O\n0.620536 0.345559 0.598250 O\n0.747309 0.022286 0.401750 O\n0.043796 0.724979 0.768776 O\n0.956204 0.275021 0.231224 O\n0.275021 0.043796 0.318817 O\n0.724979 0.956204 0.681183 O\n0.134219 0.134219 0.000000 F\n0.865781 0.865781 0.000000 F\n",
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"elements": [
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],
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"density": 2.304675079300875,
"density_atomic": 0.08737346818307906,
"volume": 320.4634150647409,
"volume_molar": 6.8924135498220505,
"formula_full": "Ca2 Al1 H8 S2 Cl1 O12 F2",
"formula_reduced": "Ca2AlH8S2Cl(O6F)2",
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"spacegroup": 87
},
{
"id": "mp-1198405",
"created_at": "2022-09-04T14:43:17.881122Z",
"structure_string": "Na4 Cu4 P4 H32 C8 S4 O32\n1.0\n14.962926 0.000000 0.000000\n0.000000 7.872912 0.000000\n-0.208444 0.000000 7.701511\nNa Cu P H C S O\n4 4 4 32 8 4 32\ndirect\n0.966233 0.309785 0.064145 Na\n0.033767 0.809785 0.435855 Na\n0.033767 0.690215 0.935855 Na\n0.966233 0.190215 0.564145 Na\n0.476870 0.198537 0.071511 Cu\n0.523130 0.698537 0.428489 Cu\n0.523130 0.801463 0.928489 Cu\n0.476870 0.301463 0.571511 Cu\n0.604307 0.445859 0.849611 P\n0.395693 0.945859 0.650389 P\n0.395693 0.554141 0.150389 P\n0.604307 0.054141 0.349611 P\n0.377890 0.072507 0.297533 H\n0.622110 0.572507 0.202467 H\n0.622110 0.927493 0.702467 H\n0.377890 0.427493 0.797533 H\n0.383608 0.950531 0.134931 H\n0.616392 0.450531 0.365069 H\n0.616392 0.049469 0.865069 H\n0.383608 0.549469 0.634931 H\n0.723238 0.318802 0.699837 H\n0.276762 0.818802 0.800163 H\n0.276762 0.681198 0.300163 H\n0.723238 0.181198 0.199837 H\n0.755752 0.371825 0.917365 H\n0.244248 0.871825 0.582635 H\n0.244248 0.628175 0.082635 H\n0.755752 0.128175 0.417365 H\n0.729631 0.636598 0.623954 H\n0.270369 0.136598 0.876046 H\n0.270369 0.363402 0.376046 H\n0.729631 0.863402 0.123954 H\n0.770913 0.676564 0.838965 H\n0.229087 0.176564 0.661035 H\n0.229087 0.323436 0.161035 H\n0.770913 0.823436 0.338965 H\n0.862079 0.582294 0.153181 H\n0.137921 0.082294 0.346819 H\n0.137921 0.417706 0.846819 H\n0.862079 0.917706 0.653181 H\n0.843908 0.452894 0.299779 H\n0.156092 0.952894 0.200221 H\n0.156092 0.547106 0.700221 H\n0.843908 0.047106 0.799779 H\n0.721299 0.418484 0.799402 C\n0.278701 0.918484 0.700598 C\n0.278701 0.581516 0.200598 C\n0.721299 0.081516 0.299402 C\n0.765358 0.580601 0.736291 C\n0.234642 0.080601 0.763709 C\n0.234642 0.419399 0.263709 C\n0.765358 0.919399 0.236291 C\n0.877157 0.544046 0.664759 S\n0.122843 0.044046 0.835241 S\n0.122843 0.455954 0.335241 S\n0.877157 0.955954 0.164759 S\n0.371661 0.069911 0.168267 O\n0.628339 0.569911 0.331733 O\n0.628339 0.930089 0.831733 O\n0.371661 0.430089 0.668267 O\n0.596177 0.598587 0.976286 O\n0.403823 0.098587 0.523714 O\n0.403823 0.401413 0.023714 O\n0.596177 0.901413 0.476286 O\n0.578449 0.275235 0.935289 O\n0.421551 0.775235 0.564711 O\n0.421551 0.724765 0.064711 O\n0.578449 0.224765 0.435289 O\n0.551549 0.482026 0.677829 O\n0.448451 0.982026 0.822171 O\n0.448451 0.517974 0.322171 O\n0.551549 0.017974 0.177829 O\n0.931437 0.477466 0.811445 O\n0.068563 0.977466 0.688555 O\n0.068563 0.522534 0.188555 O\n0.931437 0.022534 0.311445 O\n0.869791 0.419361 0.522737 O\n0.130209 0.919361 0.977263 O\n0.130209 0.580639 0.477263 O\n0.869791 0.080639 0.022737 O\n0.910365 0.710705 0.606060 O\n0.089635 0.210705 0.893940 O\n0.089635 0.289295 0.393940 O\n0.910365 0.789295 0.106060 O\n0.844604 0.463686 0.172718 O\n0.155396 0.963686 0.327282 O\n0.155396 0.536314 0.827282 O\n0.844604 0.036314 0.672718 O\n",
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"elements": [
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],
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"formula_full": "Na4 Cu4 P4 H32 C8 S4 O32",
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"energy": -512.93530771,
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"updated_at": "2021-11-28T01:36:08.142000Z",
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},
{
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},
{
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"structure_string": "Ba1 Li1 Mg2 Al1 Si3 O10 F2\n1.0\n5.307475 0.000000 0.000000\n-2.645108 4.613770 0.000000\n-0.836582 -1.629474 10.131744\nBa Li Mg Al Si O F\n1 1 2 1 3 10 2\ndirect\n0.991104 0.991399 0.973505 Ba\n0.492289 0.498945 0.505758 Li\n0.168113 0.834958 0.502954 Mg\n0.839019 0.170564 0.502151 Mg\n0.258408 0.591651 0.767534 Al\n0.595715 0.259167 0.778551 Si\n0.741956 0.408174 0.229246 Si\n0.409024 0.745702 0.229362 Si\n0.487280 0.477643 0.844493 O\n0.535521 0.535922 0.164347 O\n0.942411 0.414344 0.846673 O\n0.424416 0.960985 0.847441 O\n0.053265 0.569868 0.162100 O\n0.569648 0.052450 0.160326 O\n0.194219 0.535759 0.599754 O\n0.541388 0.196661 0.619189 O\n0.799007 0.458732 0.385516 O\n0.464952 0.811908 0.385809 O\n0.873975 0.875834 0.603597 F\n0.118288 0.109336 0.391694 F\n",
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{
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{
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{
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}