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"structure_string": "Ca2 H20 C14 O8\n1.0\n4.368025 -0.069543 -0.255811\n-1.232684 7.456182 -0.863200\n0.016742 0.137382 11.305441\nCa H C O\n2 20 14 8\ndirect\n0.927212 0.500243 0.819485 Ca\n0.927212 0.000243 0.819485 Ca\n0.192594 0.078427 0.398203 H\n0.190466 0.807368 0.443804 H\n0.190466 0.307368 0.443803 H\n0.735025 0.840392 0.541675 H\n0.735024 0.340393 0.541675 H\n0.736823 0.114912 0.498693 H\n0.736824 0.614912 0.498693 H\n0.669459 0.667525 0.287188 H\n0.669458 0.167526 0.287188 H\n0.192595 0.578427 0.398203 H\n0.668959 0.394211 0.334348 H\n0.668960 0.894211 0.334348 H\n0.659316 0.745855 0.073616 H\n0.658073 0.969401 0.128543 H\n0.658072 0.469401 0.128543 H\n0.659316 0.245855 0.073616 H\n0.145377 0.869588 0.220257 H\n0.159577 0.145465 0.167351 H\n0.159577 0.645465 0.167351 H\n0.145377 0.369588 0.220257 H\n0.503705 0.840762 0.098372 C\n0.503705 0.340762 0.098372 C\n0.306159 0.776613 0.198238 C\n0.306159 0.276613 0.198238 C\n0.513596 0.763566 0.309558 C\n0.513595 0.263566 0.309558 C\n0.342862 0.711028 0.418813 C\n0.579465 0.709448 0.523117 C\n0.579465 0.209449 0.523117 C\n0.329898 0.861774 0.982906 C\n0.329898 0.361774 0.982906 C\n0.464088 0.657254 0.640811 C\n0.464087 0.157254 0.640811 C\n0.342861 0.211029 0.418813 C\n0.657579 0.214098 0.733134 O\n0.204928 0.056483 0.646006 O\n0.204929 0.556482 0.646006 O\n0.453669 0.475602 0.916288 O\n0.453670 0.975602 0.916288 O\n0.059453 0.268122 0.952427 O\n0.059453 0.768122 0.952427 O\n0.657580 0.714097 0.733134 O\n",
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"structure_string": "Na4 B8 H40 O34\n1.0\n5.629664 5.198382 -1.731686\n-5.629664 5.198382 1.731686\n-0.089462 0.000000 12.134179\nNa B H O\n4 8 40 34\ndirect\n0.000000 -0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.149275 0.149275 0.750000 Na\n0.850725 0.850725 0.250000 Na\n0.556943 0.356600 0.396324 B\n0.356600 0.556943 0.103676 B\n0.643400 0.443056 0.896324 B\n0.443057 0.643400 0.603676 B\n0.255425 0.431696 0.282758 B\n0.568303 0.744575 0.782758 B\n0.744575 0.568303 0.717242 B\n0.431696 0.255425 0.217242 B\n0.677949 0.069167 0.535973 H\n0.966961 0.228929 0.301523 H\n0.228929 0.966961 0.198477 H\n0.724966 0.886203 0.618847 H\n0.886204 0.724966 0.881153 H\n0.275034 0.113796 0.381153 H\n0.113796 0.275034 0.118847 H\n0.069168 0.677949 0.964027 H\n0.374978 0.139482 0.593297 H\n0.284242 0.479557 0.839700 H\n0.479557 0.284242 0.660300 H\n0.715757 0.520442 0.160300 H\n0.520442 0.715757 0.339700 H\n0.771071 0.033038 0.801523 H\n0.139482 0.374977 0.906703 H\n0.625022 0.860517 0.406703 H\n0.860517 0.625022 0.093297 H\n0.930832 0.322051 0.035973 H\n0.033038 0.771071 0.698477 H\n0.322051 0.930832 0.464027 H\n0.176562 0.770482 0.191721 H\n0.770482 0.176562 0.308279 H\n0.500922 0.992536 0.774984 H\n0.992536 0.500922 0.725016 H\n0.007464 0.499077 0.274984 H\n0.652971 0.424709 0.546400 H\n0.424709 0.652970 0.953600 H\n0.347029 0.575291 0.453600 H\n0.575291 0.347029 0.046400 H\n0.911181 0.315121 0.537101 H\n0.499078 0.007464 0.225016 H\n0.315122 0.911181 0.962899 H\n0.088818 0.684878 0.462899 H\n0.684878 0.088818 0.037101 H\n0.649482 0.925404 0.980690 H\n0.925404 0.649482 0.519310 H\n0.350518 0.074596 0.019310 H\n0.074596 0.350518 0.480690 H\n0.823438 0.229518 0.808279 H\n0.229518 0.823437 0.691721 H\n0.282594 0.032589 0.950070 O\n0.032590 0.282594 0.549931 O\n0.717405 0.967410 0.049930 O\n0.967410 0.717405 0.450070 O\n0.121894 0.871993 0.697442 O\n0.871993 0.121894 0.802558 O\n0.878106 0.128006 0.302558 O\n0.712651 0.953046 0.537211 O\n0.953046 0.712651 0.962789 O\n0.171761 0.409145 0.829743 O\n0.046954 0.287348 0.037211 O\n0.287348 0.046954 0.462789 O\n0.409146 0.171761 0.670257 O\n0.679458 0.347187 0.498402 O\n0.128006 0.878106 0.197442 O\n0.347187 0.679458 0.001598 O\n0.583385 0.541701 0.624759 O\n0.652813 0.320541 0.998402 O\n0.590854 0.828239 0.329743 O\n0.736241 0.736241 0.750000 O\n0.263759 0.263759 0.250000 O\n0.738996 0.422778 0.819375 O\n0.422778 0.738995 0.680625 O\n0.261004 0.577222 0.180625 O\n0.320542 0.652813 0.501598 O\n0.577222 0.261004 0.319375 O\n0.416615 0.458299 0.375241 O\n0.458299 0.416615 0.124759 O\n0.898377 0.568429 0.670628 O\n0.568430 0.898377 0.829372 O\n0.101623 0.431570 0.329372 O\n0.431570 0.101623 0.170628 O\n0.541701 0.583385 0.875241 O\n0.828239 0.590854 0.170257 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
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"B",
"H",
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],
"chemical_system": "B-H-Na-O",
"density": 1.787405258974482,
"density_atomic": 0.12136499081712597,
"volume": 708.6063239570108,
"volume_molar": 4.962008170110789,
"formula_full": "Na4 B8 H40 O34",
"formula_reduced": "Na2B4H20O17",
"formula_anonymous": "A2B4C17D20",
"energy_above_hull": 3.258455763565891,
"spacegroup": 15
},
{
"id": "jvasp-38338",
"created_at": "2022-09-04T14:37:52.161106Z",
"updated_at": "2022-09-04T14:37:52.161128Z",
"structure_string": "Rb1 Ca3\n1.0\n-2.922372 2.922372 5.594385\n2.922372 -2.922372 5.594385\n2.922372 2.922372 -5.594385\nRb Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.749999 0.250000 0.499999 Ca\n0.250000 0.749999 0.499999 Ca\n0.500000 0.500000 0.000000 Ca\n",
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],
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"formula_full": "Rb1 Ca3",
"formula_reduced": "RbCa3",
"formula_anonymous": "AB3",
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"spacegroup": 139
}
]
}