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{
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{
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{
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"structure_string": "Mg4 H48 C12 S4 O28\n1.0\n9.584737 0.000000 0.000000\n0.000000 8.136497 0.000000\n0.000000 3.440845 12.004131\nMg H C S O\n4 48 12 4 28\ndirect\n0.703531 0.010475 0.860214 Mg\n0.203531 0.989525 0.639786 Mg\n0.296469 0.989525 0.139786 Mg\n0.796469 0.010475 0.360214 Mg\n0.556117 0.286252 0.811396 H\n0.056117 0.713748 0.688604 H\n0.443883 0.713748 0.188604 H\n0.943883 0.286252 0.311396 H\n0.964733 0.060723 0.800089 H\n0.464733 0.939277 0.699911 H\n0.035267 0.939277 0.199911 H\n0.535267 0.060723 0.300089 H\n0.681279 0.730027 0.017796 H\n0.181279 0.269973 0.482204 H\n0.318721 0.269973 0.982204 H\n0.818721 0.730027 0.517796 H\n0.652437 0.502720 0.659584 H\n0.152437 0.497280 0.840416 H\n0.347563 0.497280 0.340416 H\n0.847563 0.502720 0.159584 H\n0.617720 0.309401 0.621391 H\n0.117720 0.690599 0.878609 H\n0.382280 0.690599 0.378609 H\n0.882280 0.309401 0.121391 H\n0.789850 0.355300 0.659224 H\n0.289850 0.644700 0.840776 H\n0.210150 0.644700 0.340776 H\n0.710150 0.355300 0.159224 H\n0.697043 0.482977 0.954732 H\n0.197043 0.517023 0.545268 H\n0.302957 0.517023 0.045268 H\n0.802957 0.482977 0.454732 H\n0.731125 0.621441 0.819455 H\n0.231125 0.378559 0.680545 H\n0.268875 0.378559 0.180545 H\n0.768875 0.621441 0.319455 H\n0.561413 0.618840 0.879852 H\n0.061413 0.381160 0.620148 H\n0.438587 0.381160 0.120148 H\n0.938587 0.618840 0.379852 H\n0.080789 0.218071 0.897520 H\n0.580789 0.781929 0.602480 H\n0.919211 0.781929 0.102480 H\n0.419211 0.218071 0.397520 H\n0.933096 0.199516 0.986737 H\n0.433096 0.800484 0.513263 H\n0.066904 0.800484 0.013263 H\n0.566904 0.199516 0.486737 H\n0.924049 0.337347 0.847841 H\n0.424049 0.662653 0.652159 H\n0.075951 0.662653 0.152159 H\n0.575951 0.337347 0.347841 H\n0.678731 0.366552 0.676652 C\n0.178731 0.633448 0.823348 C\n0.321269 0.633448 0.323348 C\n0.821269 0.366552 0.176652 C\n0.674253 0.608935 0.897314 C\n0.174253 0.391065 0.602686 C\n0.325747 0.391065 0.102686 C\n0.825747 0.608935 0.397314 C\n0.966550 0.216240 0.900579 C\n0.466550 0.783760 0.599421 C\n0.033450 0.783760 0.099421 C\n0.533450 0.216240 0.400579 C\n0.359146 0.049952 0.867373 S\n0.859146 0.950048 0.632627 S\n0.640854 0.950048 0.132627 S\n0.140854 0.049952 0.367373 S\n0.383905 0.235116 0.858938 O\n0.883905 0.764884 0.641062 O\n0.616095 0.764884 0.141062 O\n0.116095 0.235116 0.358938 O\n0.243546 0.032320 0.792267 O\n0.743546 0.967680 0.707733 O\n0.756454 0.967680 0.207733 O\n0.256454 0.032320 0.292267 O\n0.323046 0.956345 0.983267 O\n0.823046 0.043655 0.516733 O\n0.676954 0.043655 0.016733 O\n0.176954 0.956345 0.483267 O\n0.489171 0.975213 0.832338 O\n0.989171 0.024787 0.667662 O\n0.510829 0.024787 0.167662 O\n0.010829 0.975213 0.332338 O\n0.656106 0.278241 0.792094 O\n0.156106 0.721759 0.707906 O\n0.343894 0.721759 0.207906 O\n0.843894 0.278241 0.292094 O\n0.913992 0.072754 0.866611 O\n0.413992 0.927246 0.633389 O\n0.086008 0.927246 0.133389 O\n0.586008 0.072754 0.366611 O\n0.721246 0.744638 0.942209 O\n0.221246 0.255362 0.557791 O\n0.278754 0.255362 0.057791 O\n0.778754 0.744638 0.442209 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
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"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-Mg-O-S",
"density": 1.5360484452545946,
"density_atomic": 0.10254697118531711,
"volume": 936.1563670809371,
"volume_molar": 5.872568141595452,
"formula_full": "Mg4 H48 C12 S4 O28",
"formula_reduced": "MgH12C3SO7",
"formula_anonymous": "ABC3D7E12",
"energy": -536.51122043,
"energy_per_atom": -5.588658546145833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -517.27522043,
"band_gap": 5.6736,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.116000Z",
"spacegroup": 14
},
{
"id": "mp-1203438",
"created_at": "2022-09-04T14:45:12.709590Z",
"structure_string": "Mg4 H64 Ru4 Cl20 O34\n1.0\n16.598748 0.000000 0.000000\n0.000000 8.443318 0.000000\n0.000000 1.217055 10.636791\nMg H Ru Cl O\n4 64 4 20 34\ndirect\n0.188894 0.991007 0.255435 Mg\n0.688894 0.008993 0.244565 Mg\n0.811106 0.008993 0.744565 Mg\n0.311106 0.991007 0.755435 Mg\n0.342965 0.913413 0.209862 H\n0.842965 0.086587 0.290138 H\n0.657035 0.086587 0.790138 H\n0.157035 0.913413 0.709862 H\n0.323462 0.074372 0.120158 H\n0.823462 0.925628 0.379842 H\n0.676538 0.925628 0.879842 H\n0.176538 0.074372 0.620158 H\n0.253772 0.739065 0.423079 H\n0.753772 0.260935 0.076921 H\n0.746228 0.260935 0.576921 H\n0.246228 0.739065 0.923079 H\n0.221282 0.875529 0.498307 H\n0.721282 0.124471 0.001693 H\n0.778718 0.124471 0.501693 H\n0.278718 0.875529 0.998307 H\n0.099365 0.796757 0.113722 H\n0.599365 0.203243 0.386278 H\n0.900635 0.203243 0.886278 H\n0.400635 0.796757 0.613722 H\n0.157728 0.682467 0.191688 H\n0.657728 0.317533 0.308312 H\n0.842272 0.317533 0.808312 H\n0.342272 0.682467 0.691688 H\n0.052999 0.918520 0.383007 H\n0.552999 0.081480 0.116993 H\n0.947001 0.081480 0.616993 H\n0.447001 0.918520 0.883007 H\n0.036948 0.078992 0.291245 H\n0.536948 0.921008 0.208755 H\n0.963052 0.921008 0.708755 H\n0.463052 0.078992 0.791245 H\n0.111402 0.132395 0.031683 H\n0.611402 0.867605 0.468317 H\n0.888598 0.867605 0.968317 H\n0.388598 0.132395 0.531683 H\n0.155921 0.258483 0.100201 H\n0.655921 0.741517 0.399799 H\n0.844079 0.741517 0.899799 H\n0.344079 0.258483 0.600201 H\n0.289726 0.218826 0.336721 H\n0.789726 0.781174 0.163279 H\n0.710274 0.781174 0.663279 H\n0.210274 0.218826 0.836721 H\n0.203607 0.230512 0.400024 H\n0.703607 0.769488 0.099976 H\n0.796393 0.769488 0.599976 H\n0.296393 0.230512 0.900024 H\n0.412000 0.248848 0.029500 H\n0.912000 0.751152 0.470500 H\n0.588000 0.751152 0.970500 H\n0.088000 0.248848 0.529500 H\n0.340775 0.338434 0.085185 H\n0.840775 0.661566 0.414815 H\n0.659225 0.661566 0.914815 H\n0.159225 0.338434 0.585185 H\n0.547595 0.305894 0.970535 H\n0.047595 0.694106 0.529465 H\n0.452405 0.694106 0.029465 H\n0.952405 0.305894 0.470535 H\n0.529670 0.344068 0.107411 H\n0.029670 0.655932 0.392589 H\n0.470330 0.655932 0.892589 H\n0.970330 0.344068 0.607411 H\n0.440003 0.528724 0.360214 Ru\n0.940003 0.471276 0.139786 Ru\n0.559997 0.471276 0.639786 Ru\n0.059997 0.528724 0.860214 Ru\n0.554730 0.545963 0.224935 Cl\n0.054730 0.454037 0.275065 Cl\n0.445270 0.454037 0.775065 Cl\n0.945270 0.545963 0.724935 Cl\n0.432445 0.249285 0.340580 Cl\n0.932445 0.750715 0.159420 Cl\n0.567555 0.750715 0.659420 Cl\n0.067555 0.249285 0.840580 Cl\n0.439091 0.814741 0.357446 Cl\n0.939091 0.185259 0.142554 Cl\n0.560909 0.185259 0.642554 Cl\n0.060909 0.814741 0.857446 Cl\n0.359272 0.572378 0.177158 Cl\n0.859272 0.427622 0.322842 Cl\n0.640728 0.427622 0.822842 Cl\n0.140728 0.572378 0.677158 Cl\n0.315905 0.510676 0.476821 Cl\n0.815905 0.489324 0.023179 Cl\n0.684095 0.489324 0.523179 Cl\n0.184095 0.510676 0.976821 Cl\n0.300145 0.969585 0.158756 O\n0.800145 0.030415 0.341244 O\n0.699855 0.030415 0.841244 O\n0.199855 0.969585 0.658756 O\n0.222795 0.839353 0.413967 O\n0.722795 0.160647 0.086033 O\n0.777205 0.160647 0.586033 O\n0.277205 0.839353 0.913967 O\n0.147245 0.795575 0.166862 O\n0.647245 0.204425 0.333138 O\n0.852755 0.204425 0.833138 O\n0.352755 0.795575 0.666862 O\n0.078048 0.019319 0.343182 O\n0.578048 0.980681 0.156818 O\n0.921952 0.980681 0.656818 O\n0.421952 0.019319 0.843182 O\n0.148461 0.142938 0.101516 O\n0.648461 0.857062 0.398484 O\n0.851539 0.857062 0.898484 O\n0.351539 0.142938 0.601516 O\n0.232641 0.193444 0.327239 O\n0.732641 0.806556 0.172761 O\n0.767359 0.806556 0.672761 O\n0.267359 0.193444 0.827239 O\n0.352286 0.245820 0.040072 O\n0.852286 0.754180 0.459928 O\n0.647714 0.754180 0.959928 O\n0.147714 0.245820 0.540072 O\n0.519043 0.264735 0.048145 O\n0.019043 0.735265 0.451855 O\n0.480957 0.735265 0.951855 O\n0.980957 0.264735 0.548145 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 126,
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"elements": [
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],
"chemical_system": "Cl-H-Mg-O-Ru",
"density": 2.0262549805935914,
"density_atomic": 0.08452232622184273,
"volume": 1490.7303860673724,
"volume_molar": 7.124911285799095,
"formula_full": "Mg4 H64 Ru4 Cl20 O34",
"formula_reduced": "Mg2H32Ru2Cl10O17",
"formula_anonymous": "A2B2C10D17E32",
"energy": -636.7180325100001,
"energy_per_atom": -5.053317718333334,
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"is_magnetic": false,
"total_magnetization": 0.0238369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.484000Z",
"spacegroup": 14
}
]
}