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{
"id": "mp-23688",
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"structure_string": "Rb8 H24 C16 O32\n1.0\n7.853199 0.000000 0.000000\n0.000000 7.984219 0.000000\n0.000000 0.000000 18.200601\nRb H C O\n8 24 16 32\ndirect\n0.780366 0.558792 0.039550 Rb\n0.280366 0.441208 0.460450 Rb\n0.719634 0.058792 0.960450 Rb\n0.219634 0.941208 0.539550 Rb\n0.219634 0.441208 0.960450 Rb\n0.719634 0.558792 0.539550 Rb\n0.280366 0.941208 0.039550 Rb\n0.780366 0.058792 0.460450 Rb\n0.029257 0.078576 0.231523 H\n0.529257 0.921424 0.268477 H\n0.470743 0.578576 0.768477 H\n0.970743 0.421424 0.731523 H\n0.970743 0.921424 0.768477 H\n0.470743 0.078576 0.731523 H\n0.529257 0.421424 0.231523 H\n0.029257 0.578576 0.268477 H\n0.237161 0.683454 0.202675 H\n0.737161 0.316546 0.297325 H\n0.262839 0.183454 0.797325 H\n0.762839 0.816546 0.702675 H\n0.762839 0.316546 0.797325 H\n0.262839 0.683454 0.702675 H\n0.737161 0.816546 0.202675 H\n0.237161 0.183454 0.297325 H\n0.862494 0.248247 0.155592 H\n0.362494 0.751753 0.344408 H\n0.637506 0.748247 0.844408 H\n0.137506 0.251753 0.655592 H\n0.137506 0.751753 0.844408 H\n0.637506 0.248247 0.655592 H\n0.362494 0.251753 0.155592 H\n0.862494 0.748247 0.344408 H\n0.632938 0.372201 0.330658 C\n0.132938 0.627799 0.169342 C\n0.867062 0.872201 0.669342 C\n0.367062 0.127799 0.830658 C\n0.367062 0.627799 0.669342 C\n0.867062 0.372201 0.830658 C\n0.132938 0.127799 0.330658 C\n0.632938 0.872201 0.169342 C\n0.967667 0.186703 0.124750 C\n0.467667 0.813297 0.375250 C\n0.532333 0.686703 0.875250 C\n0.032333 0.313297 0.624750 C\n0.032333 0.813297 0.875250 C\n0.532333 0.186703 0.624750 C\n0.467667 0.313297 0.124750 C\n0.967667 0.686703 0.375250 C\n0.994963 0.432425 0.793400 O\n0.494963 0.567575 0.706600 O\n0.505037 0.932425 0.206600 O\n0.005037 0.067575 0.293400 O\n0.005037 0.567575 0.206600 O\n0.505037 0.432425 0.293400 O\n0.494963 0.067575 0.793400 O\n0.994963 0.932425 0.706600 O\n0.641845 0.373814 0.398763 O\n0.141845 0.626186 0.101237 O\n0.858155 0.873814 0.601237 O\n0.358155 0.126186 0.898763 O\n0.358155 0.626186 0.601237 O\n0.858155 0.373814 0.898763 O\n0.141845 0.126186 0.398763 O\n0.641845 0.873814 0.101237 O\n0.935883 0.413022 0.661920 O\n0.435883 0.586978 0.838080 O\n0.564117 0.913022 0.338080 O\n0.064117 0.086978 0.161920 O\n0.064117 0.586978 0.338080 O\n0.564117 0.413022 0.161920 O\n0.435883 0.086978 0.661920 O\n0.935883 0.913022 0.838080 O\n0.984985 0.217135 0.057642 O\n0.484985 0.782865 0.442358 O\n0.515015 0.717135 0.942358 O\n0.015015 0.282865 0.557642 O\n0.015015 0.782865 0.942358 O\n0.515015 0.217135 0.557642 O\n0.484985 0.282865 0.057642 O\n0.984985 0.717135 0.442358 O\n",
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],
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"formula_full": "Rb8 H24 C16 O32",
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"updated_at": "2021-11-28T01:35:35.848000Z",
"spacegroup": 61
},
{
"id": "mp-24328",
"created_at": "2022-09-04T14:45:25.617258Z",
"structure_string": "Rb4 H4 C4 O8\n1.0\n4.726138 0.000000 0.000000\n0.000000 7.508512 0.000000\n0.000000 0.000000 9.387120\nRb H C O\n4 4 4 8\ndirect\n0.938680 0.500000 0.250000 Rb\n0.061320 0.000000 0.750000 Rb\n0.061320 0.500000 0.750000 Rb\n0.938680 0.000000 0.250000 Rb\n0.437984 0.750000 0.027967 H\n0.437984 0.250000 0.472033 H\n0.562016 0.750000 0.527967 H\n0.562016 0.250000 0.972033 H\n0.383337 0.250000 0.050105 C\n0.383337 0.750000 0.449895 C\n0.616663 0.750000 0.949895 C\n0.616663 0.250000 0.550105 C\n0.133808 0.250000 0.999401 O\n0.133808 0.750000 0.500599 O\n0.866192 0.250000 0.499401 O\n0.866192 0.750000 0.000599 O\n0.448547 0.250000 0.181554 O\n0.448547 0.750000 0.318446 O\n0.551453 0.750000 0.818446 O\n0.551453 0.250000 0.681554 O\n",
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"formula_full": "Rb4 H4 C4 O8",
"formula_reduced": "RbHCO2",
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},
{
"id": "mp-1200051",
"created_at": "2022-09-04T14:44:24.622081Z",
"structure_string": "Rb4 H4 C16 O16\n1.0\n16.177240 0.000000 0.000000\n0.000000 4.437734 0.000000\n0.000000 1.604939 8.304395\nRb H C O\n4 4 16 16\ndirect\n0.433895 0.294000 0.758600 Rb\n0.933895 0.706000 0.741400 Rb\n0.566105 0.706000 0.241400 Rb\n0.066105 0.294000 0.258600 Rb\n0.237821 0.499716 0.520600 H\n0.737821 0.500284 0.979400 H\n0.762179 0.500284 0.479400 H\n0.262179 0.499716 0.020600 H\n0.210107 0.145526 0.700673 C\n0.710107 0.854474 0.799327 C\n0.789893 0.854474 0.299327 C\n0.289893 0.145526 0.200673 C\n0.222275 0.898855 0.835780 C\n0.722275 0.101145 0.664220 C\n0.777725 0.101145 0.164220 C\n0.277725 0.898855 0.335780 C\n0.131213 0.884096 0.864682 C\n0.631213 0.115904 0.635318 C\n0.868787 0.115904 0.135318 C\n0.368787 0.884096 0.364682 C\n0.120275 0.129489 0.716805 C\n0.620275 0.870511 0.783195 C\n0.879725 0.870511 0.283195 C\n0.379725 0.129489 0.216805 C\n0.263567 0.310068 0.605620 O\n0.763567 0.689932 0.894380 O\n0.736433 0.689932 0.394380 O\n0.236433 0.310068 0.105620 O\n0.285612 0.754034 0.900219 O\n0.785612 0.245966 0.599781 O\n0.714388 0.245966 0.099781 O\n0.214388 0.754034 0.400219 O\n0.083025 0.737986 0.964900 O\n0.583025 0.262014 0.535100 O\n0.916975 0.262014 0.035100 O\n0.416975 0.737986 0.464900 O\n0.059230 0.253847 0.640167 O\n0.559230 0.746153 0.859833 O\n0.940770 0.746153 0.359833 O\n0.440770 0.253847 0.140167 O\n",
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"formula_full": "Rb4 H4 C16 O16",
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},
{
"id": "mp-863420",
"created_at": "2022-09-04T14:46:57.497154Z",
"structure_string": "Rb16 H16 C12 O40\n1.0\n6.290333 0.000000 0.000000\n0.000000 12.468312 0.000000\n0.000000 0.000000 15.860520\nRb H C O\n16 16 12 40\ndirect\n0.189021 0.125116 0.623439 Rb\n0.189021 0.125116 0.876561 Rb\n0.179430 0.146934 0.127798 Rb\n0.179430 0.146934 0.372202 Rb\n0.679430 0.353066 0.627798 Rb\n0.679430 0.353066 0.872202 Rb\n0.689021 0.374884 0.376561 Rb\n0.689021 0.374884 0.123439 Rb\n0.310979 0.625116 0.876561 Rb\n0.310979 0.625116 0.623439 Rb\n0.320570 0.646934 0.127798 Rb\n0.320570 0.646934 0.372202 Rb\n0.820570 0.853066 0.872202 Rb\n0.820570 0.853066 0.627798 Rb\n0.810979 0.874884 0.123439 Rb\n0.810979 0.874884 0.376561 Rb\n0.705606 0.090859 0.592705 H\n0.705606 0.090859 0.907295 H\n0.628629 0.154558 0.199473 H\n0.628629 0.154558 0.300527 H\n0.128629 0.345442 0.699473 H\n0.128629 0.345442 0.800527 H\n0.205606 0.409141 0.092705 H\n0.205606 0.409141 0.407295 H\n0.794394 0.590859 0.907295 H\n0.794394 0.590859 0.592705 H\n0.871371 0.654558 0.199473 H\n0.871371 0.654558 0.300527 H\n0.371371 0.845442 0.699473 H\n0.371371 0.845442 0.800527 H\n0.294394 0.909141 0.092705 H\n0.294394 0.909141 0.407295 H\n0.719704 0.094420 0.750000 C\n0.660637 0.126728 0.028655 C\n0.660637 0.126728 0.471345 C\n0.160637 0.373272 0.528655 C\n0.160637 0.373272 0.971345 C\n0.219704 0.405580 0.250000 C\n0.780296 0.594420 0.750000 C\n0.839363 0.626728 0.028655 C\n0.839363 0.626728 0.471345 C\n0.339363 0.873272 0.528655 C\n0.339363 0.873272 0.971345 C\n0.280296 0.905580 0.250000 C\n0.880106 0.029652 0.750000 O\n0.757531 0.067009 0.532635 O\n0.757531 0.067009 0.967365 O\n0.721211 0.105295 0.103973 O\n0.721211 0.105295 0.396027 O\n0.635858 0.128711 0.679300 O\n0.635858 0.128711 0.820700 O\n0.568893 0.191347 0.250000 O\n0.523001 0.196060 0.008002 O\n0.523001 0.196060 0.491998 O\n0.023001 0.303940 0.508002 O\n0.023001 0.303940 0.991998 O\n0.068893 0.308653 0.750000 O\n0.135858 0.371289 0.179300 O\n0.135858 0.371289 0.320700 O\n0.221211 0.394705 0.603973 O\n0.221211 0.394705 0.896027 O\n0.257531 0.432991 0.032635 O\n0.257531 0.432991 0.467365 O\n0.380106 0.470348 0.250000 O\n0.619894 0.529652 0.750000 O\n0.742469 0.567009 0.967365 O\n0.742469 0.567009 0.532635 O\n0.778789 0.605295 0.103973 O\n0.778789 0.605295 0.396027 O\n0.864142 0.628711 0.820700 O\n0.864142 0.628711 0.679300 O\n0.931107 0.691347 0.250000 O\n0.976999 0.696060 0.008002 O\n0.976999 0.696060 0.491998 O\n0.476999 0.803940 0.508002 O\n0.476999 0.803940 0.991998 O\n0.431107 0.808653 0.750000 O\n0.364142 0.871289 0.179300 O\n0.364142 0.871289 0.320700 O\n0.278789 0.894705 0.896027 O\n0.278789 0.894705 0.603973 O\n0.242469 0.932991 0.032635 O\n0.242469 0.932991 0.467365 O\n0.119894 0.970348 0.250000 O\n",
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"formula_full": "Rb16 H16 C12 O40",
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"spacegroup": 62
},
{
"id": "mp-542063",
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"structure_string": "Rb8 H12 C4 O18\n1.0\n6.993953 6.316755 0.000000\n-6.993953 6.316755 0.000000\n0.000000 3.813973 6.565340\nRb H C O\n8 12 4 18\ndirect\n0.994010 0.717242 0.041433 Rb\n0.282758 0.005990 0.458567 Rb\n0.005990 0.282758 0.958567 Rb\n0.717242 0.994010 0.541433 Rb\n0.311500 0.688500 0.250000 Rb\n0.688500 0.311500 0.750000 Rb\n0.618398 0.381602 0.250000 Rb\n0.381602 0.618398 0.750000 Rb\n0.224496 0.358590 0.536143 H\n0.641410 0.775504 0.963857 H\n0.775504 0.641410 0.463857 H\n0.358590 0.224496 0.036143 H\n0.352694 0.297466 0.621619 H\n0.702534 0.647306 0.878381 H\n0.647306 0.702534 0.378381 H\n0.297466 0.352694 0.121619 H\n0.007939 0.125686 0.655336 H\n0.874314 0.992061 0.844664 H\n0.992061 0.874314 0.344664 H\n0.125686 0.007939 0.155336 H\n0.030169 0.360599 0.343944 C\n0.639401 0.969831 0.156056 C\n0.969831 0.639401 0.656056 C\n0.360599 0.030169 0.843944 C\n0.891900 0.325626 0.350496 O\n0.674374 0.108100 0.149504 O\n0.108100 0.674374 0.649504 O\n0.325626 0.891900 0.850496 O\n0.147073 0.442436 0.169315 O\n0.557564 0.852927 0.330685 O\n0.852927 0.557564 0.830685 O\n0.442436 0.147073 0.669315 O\n0.055278 0.315257 0.512131 O\n0.684743 0.944722 0.987869 O\n0.944722 0.684743 0.487869 O\n0.315257 0.055278 0.012131 O\n0.313019 0.391247 0.571158 O\n0.608753 0.686981 0.928842 O\n0.686981 0.608753 0.428842 O\n0.391247 0.313019 0.071158 O\n0.985511 0.014489 0.750000 O\n0.014489 0.985511 0.250000 O\n",
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},
{
"id": "mp-1179716",
"created_at": "2022-09-04T14:46:05.638243Z",
"structure_string": "Rb4 H4 C4 O12\n1.0\n3.435413 4.668937 0.000000\n-3.435413 4.668937 0.000000\n0.000000 3.297989 10.805400\nRb H C O\n4 4 4 12\ndirect\n0.974806 0.303929 0.864556 Rb\n0.696071 0.025194 0.635444 Rb\n0.025194 0.696071 0.135444 Rb\n0.303929 0.974806 0.364556 Rb\n0.371001 0.579569 0.649254 H\n0.420431 0.628999 0.850746 H\n0.628999 0.420431 0.350746 H\n0.579569 0.371001 0.149254 H\n0.087870 0.455660 0.549879 C\n0.544340 0.912130 0.950121 C\n0.912130 0.544340 0.450121 C\n0.455660 0.087870 0.049879 C\n0.165149 0.228021 0.587157 O\n0.771979 0.834851 0.912843 O\n0.834851 0.771979 0.412843 O\n0.228021 0.165149 0.087157 O\n0.136362 0.625771 0.586323 O\n0.374229 0.863638 0.913677 O\n0.863638 0.374229 0.413677 O\n0.625771 0.136362 0.086323 O\n0.526977 0.554452 0.683462 O\n0.445548 0.473023 0.816538 O\n0.473023 0.445548 0.316538 O\n0.554452 0.526977 0.183462 O\n",
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},
{
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"elements": [
"Rb",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Rb",
"density": 2.7778316272611727,
"density_atomic": 0.06828988609409513,
"volume": 292.8691369091236,
"volume_molar": 8.818495833632268,
"formula_full": "Rb4 H8 O4 F4",
"formula_reduced": "RbH2OF",
"formula_anonymous": "ABCD2",
"energy": -97.0592731,
"energy_per_atom": -4.852963655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.4632731,
"band_gap": 5.3401,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.795000Z",
"spacegroup": 62
}
]
}