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{
"id": "mp-555770",
"created_at": "2022-09-04T14:45:05.005585Z",
"structure_string": "Rb4 H16 S4 N4 O16\n1.0\n6.229722 0.000000 0.000000\n0.000000 7.759875 0.000000\n0.000000 0.000000 10.858509\nRb H S N O\n4 16 4 4 16\ndirect\n0.750000 0.323261 0.104828 Rb\n0.250000 0.176739 0.604828 Rb\n0.750000 0.823261 0.395172 Rb\n0.250000 0.676739 0.895172 Rb\n0.750000 0.533618 0.791490 H\n0.116309 0.378386 0.328145 H\n0.250000 0.466382 0.208510 H\n0.250000 0.569994 0.348366 H\n0.616309 0.621614 0.671855 H\n0.616309 0.121614 0.828145 H\n0.883691 0.121614 0.828145 H\n0.116309 0.878386 0.171855 H\n0.750000 0.930006 0.848366 H\n0.383691 0.378386 0.328145 H\n0.750000 0.430006 0.651634 H\n0.250000 0.966382 0.291490 H\n0.883691 0.621614 0.671855 H\n0.383691 0.878386 0.171855 H\n0.750000 0.033618 0.708510 H\n0.250000 0.069994 0.151634 H\n0.250000 0.726316 0.568296 S\n0.750000 0.773684 0.068296 S\n0.250000 0.226316 0.931704 S\n0.750000 0.273684 0.431704 S\n0.250000 0.450963 0.302429 N\n0.750000 0.049037 0.802429 N\n0.750000 0.549037 0.697571 N\n0.250000 0.950963 0.197571 N\n0.750000 0.737370 0.931932 O\n0.553374 0.193690 0.375693 O\n0.250000 0.038515 0.908028 O\n0.553374 0.693690 0.124307 O\n0.946626 0.193690 0.375693 O\n0.053374 0.306310 0.875693 O\n0.250000 0.538515 0.591972 O\n0.946626 0.693690 0.124307 O\n0.750000 0.237370 0.568068 O\n0.750000 0.961485 0.091972 O\n0.446626 0.806310 0.624307 O\n0.250000 0.762630 0.431932 O\n0.750000 0.461485 0.408028 O\n0.053374 0.806310 0.624307 O\n0.250000 0.262630 0.068068 O\n0.446626 0.306310 0.875693 O\n",
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},
{
"id": "mp-4967",
"created_at": "2022-09-04T14:47:38.674678Z",
"structure_string": "Mg4 S4 O16\n1.0\n4.820211 0.000000 0.000000\n0.000000 6.792866 0.000000\n0.000000 0.000000 8.677774\nMg S O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.973625 0.750000 0.321880 S\n0.473625 0.250000 0.178120 S\n0.026375 0.250000 0.678120 S\n0.526375 0.750000 0.821880 S\n0.232326 0.750000 0.877319 O\n0.732326 0.250000 0.622681 O\n0.767674 0.250000 0.122681 O\n0.267674 0.750000 0.377319 O\n0.537201 0.750000 0.647665 O\n0.037201 0.250000 0.852335 O\n0.462799 0.250000 0.352335 O\n0.962799 0.750000 0.147665 O\n0.834288 0.930231 0.374902 O\n0.334288 0.069769 0.125098 O\n0.165712 0.430231 0.625098 O\n0.665712 0.569769 0.874902 O\n0.165712 0.069769 0.625098 O\n0.665712 0.930231 0.874902 O\n0.834288 0.569769 0.374902 O\n0.334288 0.430231 0.125098 O\n",
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"density_atomic": 0.08446636588792962,
"volume": 284.13676553627647,
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"formula_full": "Mg4 S4 O16",
"formula_reduced": "MgSO4",
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"energy": -159.86522320999998,
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},
{
"id": "mp-1195896",
"created_at": "2022-09-04T14:43:17.132940Z",
"structure_string": "Rb8 H8 S8 O32\n1.0\n4.685441 0.000000 0.000000\n0.000000 14.684064 0.000000\n0.000000 7.731939 13.026468\nRb H S O\n8 8 8 32\ndirect\n0.359327 0.877295 0.915737 Rb\n0.140673 0.877295 0.415737 Rb\n0.640673 0.122705 0.084263 Rb\n0.859327 0.122705 0.584263 Rb\n0.702196 0.624616 0.336038 Rb\n0.797804 0.624616 0.836038 Rb\n0.297804 0.375384 0.663962 Rb\n0.202196 0.375384 0.163962 Rb\n0.192736 0.623582 0.137690 H\n0.307264 0.623582 0.637690 H\n0.807264 0.376418 0.862310 H\n0.692736 0.376418 0.362310 H\n0.808680 0.870062 0.111638 H\n0.691320 0.870062 0.611638 H\n0.191320 0.129938 0.888362 H\n0.308680 0.129938 0.388362 H\n0.759999 0.627974 0.078294 S\n0.740001 0.627974 0.578294 S\n0.240001 0.372026 0.921706 S\n0.259999 0.372026 0.421706 S\n0.216962 0.876242 0.173079 S\n0.283038 0.876242 0.673079 S\n0.783038 0.123758 0.826921 S\n0.716962 0.123758 0.326921 S\n0.996674 0.592251 0.166087 O\n0.503326 0.592251 0.666087 O\n0.003326 0.407749 0.833913 O\n0.496674 0.407749 0.333913 O\n0.517794 0.662497 0.117069 O\n0.982206 0.662497 0.617069 O\n0.482206 0.337503 0.882931 O\n0.017794 0.337503 0.382931 O\n0.881622 0.714686 0.983222 O\n0.618378 0.714686 0.483222 O\n0.118378 0.285314 0.016778 O\n0.381622 0.285314 0.516778 O\n0.694012 0.533443 0.072606 O\n0.805988 0.533443 0.572606 O\n0.305988 0.466557 0.927394 O\n0.194012 0.466557 0.427394 O\n0.113304 0.968601 0.176674 O\n0.386696 0.968601 0.676674 O\n0.886696 0.031399 0.823326 O\n0.613304 0.031399 0.323326 O\n0.495387 0.894865 0.122168 O\n0.004613 0.894865 0.622168 O\n0.504613 0.105135 0.877832 O\n0.995387 0.105135 0.377832 O\n0.204590 0.778059 0.273484 O\n0.295410 0.778059 0.773484 O\n0.795410 0.221941 0.726516 O\n0.704590 0.221941 0.226516 O\n0.014977 0.861542 0.096692 O\n0.485023 0.861542 0.596692 O\n0.985023 0.138458 0.903308 O\n0.514977 0.138458 0.403308 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 2.705638449661478,
"density_atomic": 0.06248339344278168,
"volume": 896.2381348778895,
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"formula_full": "Rb8 H8 S8 O32",
"formula_reduced": "RbHSO4",
"formula_anonymous": "ABCD4",
"energy": -335.97479932,
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"updated_at": "2021-11-28T01:36:07.551000Z",
"spacegroup": 14
},
{
"id": "mp-1203039",
"created_at": "2022-09-04T14:46:54.673119Z",
"structure_string": "Tb8 H8 S8 O40\n1.0\n-8.058310 0.000000 0.536530\n0.024615 0.000000 -8.266740\n0.000000 -10.993007 0.000000\nTb H S O\n8 8 8 40\ndirect\n0.838333 0.625852 0.061039 Tb\n0.338333 0.125852 0.438961 Tb\n0.161667 0.374148 0.938961 Tb\n0.661667 0.874148 0.561039 Tb\n0.811124 0.090137 0.074740 Tb\n0.311124 0.590137 0.425260 Tb\n0.188876 0.909863 0.925260 Tb\n0.688876 0.409863 0.574740 Tb\n0.841534 0.870987 0.876184 H\n0.341534 0.370987 0.623816 H\n0.158466 0.129013 0.123816 H\n0.658466 0.629013 0.376184 H\n0.188579 0.647651 0.091412 H\n0.688579 0.147651 0.408588 H\n0.811421 0.352349 0.908588 H\n0.311421 0.852349 0.591412 H\n0.957763 0.365593 0.309541 S\n0.457763 0.865593 0.190459 S\n0.042237 0.634407 0.690459 S\n0.542237 0.134407 0.809541 S\n0.500175 0.365716 0.171855 S\n0.000175 0.865716 0.328145 S\n0.499825 0.634284 0.828145 S\n0.999825 0.134284 0.671855 S\n0.356995 0.401344 0.094702 O\n0.856995 0.901344 0.405298 O\n0.643005 0.598656 0.905298 O\n0.143005 0.098656 0.594702 O\n0.572873 0.217606 0.128828 O\n0.072873 0.717606 0.371172 O\n0.427127 0.782394 0.871172 O\n0.927127 0.282394 0.628828 O\n0.628398 0.502314 0.172110 O\n0.128398 0.002314 0.327890 O\n0.371602 0.497686 0.827890 O\n0.871602 0.997686 0.672110 O\n0.439493 0.344585 0.301073 O\n0.939493 0.844585 0.198927 O\n0.560507 0.655415 0.698927 O\n0.060507 0.155415 0.801073 O\n0.838715 0.429537 0.396717 O\n0.338716 0.929537 0.103283 O\n0.161284 0.570463 0.603283 O\n0.661285 0.070463 0.896717 O\n0.120782 0.350194 0.372165 O\n0.620782 0.850194 0.127835 O\n0.879218 0.649806 0.627835 O\n0.379218 0.149806 0.872165 O\n0.986666 0.477358 0.205072 O\n0.486666 0.977358 0.294928 O\n0.013334 0.522642 0.794928 O\n0.513334 0.022642 0.705072 O\n0.887204 0.206171 0.263904 O\n0.387204 0.706171 0.236096 O\n0.112796 0.793829 0.736096 O\n0.612796 0.293829 0.763904 O\n0.900547 0.868815 0.953711 O\n0.400547 0.368815 0.546289 O\n0.099453 0.131185 0.046289 O\n0.599453 0.631185 0.453711 O\n0.127835 0.643842 0.014059 O\n0.627835 0.143842 0.485941 O\n0.872165 0.356158 0.985941 O\n0.372165 0.856158 0.514059 O\n",
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"spacegroup": 14
},
{
"id": "mp-1179454",
"created_at": "2022-09-04T14:47:11.510817Z",
"structure_string": "Si4 O8\n1.0\n-4.512786 4.512786 2.635587\n4.512786 -4.512786 2.635587\n4.512786 4.512786 -2.635587\nSi O\n4 8\ndirect\n0.176700 0.176700 0.353400 Si\n0.823300 0.176700 0.000000 Si\n0.176700 0.823300 0.000000 Si\n0.823300 0.823300 0.646600 Si\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.208923 0.208923 O\n0.791077 0.000000 0.791077 O\n0.208923 0.000000 0.208923 O\n0.000000 0.791077 0.791077 O\n",
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},
{
"id": "mp-720571",
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"structure_string": "Ca6 H48 Cl12 O24\n1.0\n10.266390 0.000000 0.000000\n0.000000 9.039074 0.000000\n0.000000 5.494206 11.673526\nCa H Cl O\n6 48 12 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.547431 0.260694 0.863057 Ca\n0.047431 0.739306 0.636943 Ca\n0.452569 0.739306 0.136943 Ca\n0.952569 0.260694 0.363057 Ca\n0.342238 0.160521 0.726028 H\n0.842238 0.839479 0.773972 H\n0.657762 0.839479 0.273972 H\n0.157762 0.160521 0.226028 H\n0.314853 0.054354 0.857058 H\n0.814853 0.945646 0.642942 H\n0.685147 0.945646 0.142942 H\n0.185147 0.054354 0.357058 H\n0.522008 0.546732 0.615654 H\n0.022008 0.453268 0.884346 H\n0.477992 0.453268 0.384346 H\n0.977992 0.546732 0.115654 H\n0.448736 0.392715 0.620332 H\n0.948736 0.607285 0.879668 H\n0.551264 0.607285 0.379668 H\n0.051264 0.392715 0.120332 H\n0.433554 0.562130 0.884549 H\n0.933554 0.437870 0.615451 H\n0.566446 0.437870 0.115451 H\n0.066446 0.562130 0.384549 H\n0.325103 0.427710 0.939815 H\n0.825103 0.572290 0.560185 H\n0.674897 0.572290 0.060185 H\n0.174897 0.427710 0.439815 H\n0.678207 0.191343 0.668706 H\n0.178207 0.808657 0.831294 H\n0.321793 0.808657 0.331294 H\n0.821793 0.191343 0.168706 H\n0.788751 0.191450 0.751104 H\n0.288751 0.808550 0.748896 H\n0.211249 0.808550 0.248896 H\n0.711249 0.191450 0.251104 H\n0.648773 0.613271 0.786899 H\n0.148773 0.386729 0.713101 H\n0.351227 0.386729 0.213101 H\n0.851227 0.613271 0.286899 H\n0.777068 0.506830 0.814101 H\n0.277068 0.493170 0.685899 H\n0.222932 0.493170 0.185899 H\n0.722932 0.506830 0.314101 H\n0.457709 0.111438 0.118588 H\n0.957709 0.888562 0.381412 H\n0.542291 0.888562 0.881412 H\n0.042291 0.111438 0.618588 H\n0.340078 0.114105 0.043470 H\n0.840078 0.885895 0.456530 H\n0.659922 0.885895 0.956530 H\n0.159922 0.114105 0.543470 H\n0.502577 0.824528 0.737490 Cl\n0.002577 0.175472 0.762510 Cl\n0.497423 0.175472 0.262510 Cl\n0.997423 0.824528 0.237490 Cl\n0.640744 0.752165 0.471623 Cl\n0.140744 0.247835 0.028377 Cl\n0.359256 0.247835 0.528377 Cl\n0.859256 0.752165 0.971623 Cl\n0.725182 0.153645 0.512505 Cl\n0.225182 0.846355 0.987495 Cl\n0.274818 0.846355 0.487495 Cl\n0.774818 0.153645 0.012505 Cl\n0.359644 0.154068 0.802697 O\n0.859644 0.845932 0.697303 O\n0.640356 0.845932 0.197303 O\n0.140356 0.154068 0.302697 O\n0.467239 0.454385 0.665683 O\n0.967239 0.545615 0.834317 O\n0.532761 0.545615 0.334317 O\n0.032761 0.454385 0.165683 O\n0.415576 0.445736 0.912924 O\n0.915576 0.554264 0.587076 O\n0.584424 0.554264 0.087076 O\n0.084424 0.445736 0.412924 O\n0.693359 0.200549 0.740846 O\n0.193359 0.799451 0.759154 O\n0.306641 0.799451 0.259154 O\n0.806641 0.200549 0.240846 O\n0.681331 0.500868 0.816500 O\n0.181331 0.499132 0.683500 O\n0.318669 0.499132 0.183500 O\n0.818669 0.500868 0.316500 O\n0.433883 0.089372 0.051980 O\n0.933883 0.910628 0.448020 O\n0.566117 0.910628 0.948020 O\n0.066117 0.089372 0.551980 O\n",
"nsites": 90,
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"elements": [
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],
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"volume": 1083.2875577011382,
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"formula_full": "Ca6 H48 Cl12 O24",
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},
{
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