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{
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{
"id": "mp-706514",
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"structure_string": "H20 C4 S4 O20 F12\n1.0\n8.878054 0.000000 0.000000\n0.000000 7.834883 0.000000\n0.000000 1.369793 10.225900\nH C S O F\n20 4 4 20 12\ndirect\n0.476331 0.867146 0.662773 H\n0.976331 0.632854 0.337227 H\n0.523669 0.132854 0.337227 H\n0.023669 0.367146 0.662773 H\n0.280172 0.910604 0.609766 H\n0.780172 0.589396 0.390234 H\n0.719828 0.089396 0.390234 H\n0.219828 0.410604 0.609766 H\n0.391295 0.834424 0.504721 H\n0.891295 0.665576 0.495279 H\n0.608705 0.165576 0.495279 H\n0.108705 0.334424 0.504721 H\n0.658413 0.895299 0.751412 H\n0.158413 0.604701 0.248588 H\n0.341587 0.104701 0.248588 H\n0.841587 0.395299 0.751412 H\n0.595278 0.700999 0.754899 H\n0.095278 0.799001 0.245101 H\n0.404722 0.299001 0.245101 H\n0.904722 0.200999 0.754899 H\n0.458511 0.263715 0.869253 C\n0.958511 0.236285 0.130747 C\n0.541489 0.736285 0.130747 C\n0.041489 0.763715 0.869253 C\n0.529915 0.372476 0.708366 S\n0.029915 0.127524 0.291634 S\n0.470085 0.627524 0.291634 S\n0.970085 0.872476 0.708366 S\n0.400060 0.464022 0.646845 O\n0.900060 0.035978 0.353155 O\n0.599940 0.535978 0.353155 O\n0.099940 0.964022 0.646845 O\n0.648637 0.488711 0.745924 O\n0.148637 0.011289 0.254076 O\n0.351363 0.511289 0.254076 O\n0.851363 0.988711 0.745924 O\n0.588364 0.230431 0.645219 O\n0.088364 0.269569 0.354781 O\n0.411636 0.769569 0.354781 O\n0.911636 0.730431 0.645219 O\n0.385871 0.904082 0.578431 O\n0.885871 0.595918 0.421569 O\n0.614129 0.095918 0.421569 O\n0.114129 0.404082 0.578431 O\n0.565915 0.824369 0.751405 O\n0.065915 0.675631 0.248595 O\n0.434085 0.175631 0.248595 O\n0.934085 0.324369 0.751405 O\n0.349497 0.149328 0.848831 F\n0.849497 0.350672 0.151169 F\n0.650503 0.850672 0.151169 F\n0.150503 0.649328 0.848831 F\n0.571894 0.179459 0.937992 F\n0.071894 0.320541 0.062008 F\n0.428106 0.820541 0.062008 F\n0.928106 0.679459 0.937992 F\n0.399972 0.381441 0.939555 F\n0.899972 0.118559 0.060445 F\n0.600028 0.618559 0.060445 F\n0.100028 0.881441 0.939555 F\n",
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"formula_full": "H20 C4 S4 O20 F12",
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"updated_at": "2021-11-28T01:34:54.951000Z",
"spacegroup": 14
},
{
"id": "mp-557793",
"created_at": "2022-09-04T14:46:30.532596Z",
"structure_string": "Rb16 Li4 Zr12 H8 F76\n1.0\n13.383773 0.000000 0.000000\n0.000000 11.608178 0.000000\n0.000000 7.094507 11.996202\nRb Li Zr H F\n16 4 12 8 76\ndirect\n0.613980 0.728179 0.922340 Rb\n0.120269 0.879003 0.584096 Rb\n0.620269 0.120997 0.915904 Rb\n0.133094 0.728095 0.927771 Rb\n0.386020 0.271821 0.077660 Rb\n0.866906 0.271905 0.072229 Rb\n0.870140 0.894429 0.072990 Rb\n0.879731 0.120997 0.415904 Rb\n0.113980 0.271821 0.577660 Rb\n0.886020 0.728179 0.422340 Rb\n0.370140 0.105571 0.427010 Rb\n0.129860 0.105571 0.927010 Rb\n0.629860 0.894429 0.572990 Rb\n0.633094 0.271905 0.572229 Rb\n0.366906 0.728095 0.427771 Rb\n0.379731 0.879003 0.084096 Rb\n0.878329 0.505073 0.245918 Li\n0.121671 0.494927 0.754082 Li\n0.621671 0.505073 0.745918 Li\n0.378329 0.494927 0.254082 Li\n0.126503 0.345922 0.239349 Zr\n0.625800 0.976522 0.250498 Zr\n0.626328 0.351511 0.237061 Zr\n0.374200 0.023478 0.749502 Zr\n0.373497 0.345922 0.739349 Zr\n0.874200 0.976522 0.750498 Zr\n0.873497 0.654078 0.760651 Zr\n0.125800 0.023478 0.249502 Zr\n0.626503 0.654078 0.260651 Zr\n0.873672 0.351511 0.737061 Zr\n0.126328 0.648489 0.262939 Zr\n0.373672 0.648489 0.762939 Zr\n0.375976 0.609619 0.017943 H\n0.875976 0.390381 0.482057 H\n0.624024 0.390381 0.982057 H\n0.120394 0.380591 0.990149 H\n0.379606 0.380591 0.490149 H\n0.879606 0.619409 0.009851 H\n0.124024 0.609619 0.517943 H\n0.620394 0.619409 0.509851 H\n0.727170 0.062412 0.121345 F\n0.525719 0.650356 0.763910 F\n0.873744 0.366609 0.421476 F\n0.963006 0.805058 0.782345 F\n0.367362 0.422543 0.565319 F\n0.772830 0.062412 0.621345 F\n0.227170 0.937588 0.378655 F\n0.463006 0.194942 0.717655 F\n0.722125 0.359412 0.724351 F\n0.025719 0.349644 0.736090 F\n0.716541 0.808865 0.275261 F\n0.979575 0.393145 0.235612 F\n0.879217 0.816079 0.602804 F\n0.111018 0.350330 0.934602 F\n0.611018 0.649670 0.565398 F\n0.129200 0.569086 0.153716 F\n0.216541 0.191135 0.224739 F\n0.272958 0.385197 0.249184 F\n0.479575 0.606855 0.264388 F\n0.867777 0.190819 0.894911 F\n0.380164 0.573078 0.939647 F\n0.620783 0.816079 0.102804 F\n0.372697 0.816852 0.787107 F\n0.132223 0.809181 0.105089 F\n0.727042 0.614803 0.750816 F\n0.283459 0.191135 0.724739 F\n0.373744 0.633391 0.078524 F\n0.622567 0.567985 0.149534 F\n0.370800 0.569086 0.653716 F\n0.021624 0.035108 0.136242 F\n0.474281 0.349644 0.236090 F\n0.877433 0.567985 0.649534 F\n0.880164 0.426922 0.560353 F\n0.978376 0.964892 0.863758 F\n0.730572 0.960481 0.364616 F\n0.227042 0.385197 0.749184 F\n0.120783 0.183921 0.397196 F\n0.021197 0.940281 0.375491 F\n0.020425 0.606855 0.764388 F\n0.978803 0.059719 0.624509 F\n0.222125 0.640588 0.775649 F\n0.974281 0.650356 0.263910 F\n0.230572 0.039519 0.135384 F\n0.536994 0.805058 0.282345 F\n0.388982 0.350330 0.434602 F\n0.127303 0.816852 0.287107 F\n0.629200 0.430914 0.346284 F\n0.520425 0.393145 0.735612 F\n0.478803 0.940281 0.875491 F\n0.126256 0.633391 0.578524 F\n0.777875 0.359412 0.224351 F\n0.783459 0.808865 0.775261 F\n0.872697 0.183148 0.712893 F\n0.521197 0.059719 0.124509 F\n0.632638 0.577457 0.434681 F\n0.626256 0.366609 0.921476 F\n0.619836 0.426922 0.060353 F\n0.379217 0.183921 0.897196 F\n0.269428 0.039519 0.635384 F\n0.036994 0.194942 0.217655 F\n0.377433 0.432015 0.850466 F\n0.367777 0.809181 0.605089 F\n0.627303 0.183148 0.212893 F\n0.867362 0.577457 0.934681 F\n0.132638 0.422543 0.065319 F\n0.870800 0.430914 0.846284 F\n0.769428 0.960481 0.864616 F\n0.888982 0.649670 0.065398 F\n0.122567 0.432015 0.350466 F\n0.521624 0.964892 0.363758 F\n0.277875 0.640588 0.275649 F\n0.119836 0.573078 0.439647 F\n0.478376 0.035108 0.636242 F\n0.632223 0.190819 0.394911 F\n0.772958 0.614803 0.250816 F\n0.272830 0.937588 0.878655 F\n",
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"Zr",
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],
"chemical_system": "F-H-Li-Rb-Zr",
"density": 3.5120928698291793,
"density_atomic": 0.06224028865856887,
"volume": 1863.7445696362433,
"volume_molar": 9.675631154340586,
"formula_full": "Rb16 Li4 Zr12 H8 F76",
"formula_reduced": "Rb4LiZr3H2F19",
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"energy": -700.31432461,
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},
{
"id": "mp-1212152",
"created_at": "2022-09-04T14:46:18.429214Z",
"structure_string": "Ho4 Mg4 B20 O40\n1.0\n7.654332 0.000000 0.000000\n0.000000 8.624611 0.000000\n0.000000 8.026317 9.332394\nHo Mg B O\n4 4 20 40\ndirect\n0.192729 0.947533 0.240743 Ho\n0.807271 0.052467 0.759257 Ho\n0.692729 0.052467 0.259257 Ho\n0.307271 0.947533 0.740743 Ho\n0.908471 0.528229 0.371836 Mg\n0.091529 0.471771 0.628164 Mg\n0.408471 0.471771 0.128164 Mg\n0.591529 0.528229 0.871836 Mg\n0.826182 0.911971 0.104223 B\n0.173818 0.088029 0.895777 B\n0.326182 0.088029 0.395777 B\n0.673818 0.911971 0.604223 B\n0.575501 0.659254 0.259051 B\n0.424499 0.340746 0.740949 B\n0.075501 0.340746 0.240949 B\n0.924499 0.659254 0.759051 B\n0.811790 0.476325 0.088778 B\n0.188210 0.523675 0.911222 B\n0.311790 0.523675 0.411222 B\n0.688210 0.476325 0.588778 B\n0.467788 0.722032 0.555919 B\n0.532212 0.277968 0.444081 B\n0.967788 0.277968 0.944081 B\n0.032212 0.722032 0.055919 B\n0.597303 0.844726 0.994901 B\n0.402697 0.155274 0.005099 B\n0.097303 0.155274 0.505099 B\n0.902697 0.844726 0.494901 B\n0.913750 0.310747 0.192985 O\n0.086250 0.689253 0.807015 O\n0.413750 0.689253 0.307015 O\n0.586250 0.310747 0.692985 O\n0.872678 0.672706 0.011073 O\n0.127322 0.327294 0.988927 O\n0.372678 0.327294 0.488927 O\n0.627322 0.672706 0.511073 O\n0.389465 0.906049 0.419087 O\n0.610535 0.093951 0.580913 O\n0.889465 0.093951 0.080913 O\n0.110535 0.906049 0.919087 O\n0.709667 0.804689 0.231397 O\n0.290333 0.195311 0.768603 O\n0.209667 0.195311 0.268603 O\n0.790333 0.804689 0.731397 O\n0.650251 0.422240 0.074938 O\n0.349749 0.577760 0.925062 O\n0.150251 0.577760 0.425062 O\n0.849749 0.422240 0.574938 O\n0.771753 0.971463 0.479257 O\n0.228247 0.028537 0.520743 O\n0.271753 0.028537 0.020743 O\n0.728247 0.971463 0.979257 O\n0.650158 0.453554 0.365453 O\n0.349842 0.546446 0.634547 O\n0.150158 0.546446 0.134547 O\n0.849842 0.453554 0.865453 O\n0.528464 0.689320 0.127739 O\n0.471536 0.310680 0.872261 O\n0.028464 0.310680 0.372261 O\n0.971536 0.689320 0.627739 O\n0.951856 0.882302 0.374108 O\n0.048144 0.117698 0.625892 O\n0.451856 0.117698 0.125892 O\n0.548144 0.882302 0.874108 O\n0.971828 0.766396 0.148904 O\n0.028172 0.233604 0.851096 O\n0.471828 0.233604 0.351096 O\n0.528172 0.766396 0.648904 O\n",
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],
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"energy": -567.27993561,
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},
{
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"structure_string": "Rb4 Y4 B16 H64\n1.0\n12.661874 0.000000 0.000000\n0.000000 8.442647 0.000000\n0.000000 8.356527 10.807181\nRb Y B H\n4 4 16 64\ndirect\n0.959865 0.419202 0.831390 Rb\n0.459865 0.580798 0.668610 Rb\n0.040135 0.580798 0.168610 Rb\n0.540135 0.419202 0.331390 Rb\n0.679443 0.916419 0.833727 Y\n0.179443 0.083581 0.666273 Y\n0.320557 0.083581 0.166273 Y\n0.820557 0.916419 0.333727 Y\n0.839321 0.964979 0.917801 B\n0.339321 0.035021 0.582199 B\n0.160679 0.035021 0.082199 B\n0.660679 0.964979 0.417801 B\n0.618756 0.248493 0.647653 B\n0.118756 0.751507 0.852347 B\n0.381244 0.751507 0.352347 B\n0.881244 0.248493 0.147652 B\n0.724631 0.698695 0.774282 B\n0.224631 0.301305 0.725718 B\n0.275369 0.301305 0.225718 B\n0.775369 0.698695 0.274282 B\n0.538453 0.759291 0.991592 B\n0.038453 0.240709 0.508408 B\n0.461547 0.240709 0.008408 B\n0.961547 0.759291 0.491592 B\n0.917093 0.987093 0.959184 H\n0.417093 0.012907 0.540816 H\n0.082907 0.012907 0.040816 H\n0.582907 0.987093 0.459184 H\n0.799916 0.797618 0.994151 H\n0.299916 0.202382 0.505849 H\n0.200084 0.202382 0.005849 H\n0.700084 0.797618 0.494151 H\n0.770442 0.089628 0.890986 H\n0.270442 0.910372 0.609014 H\n0.229558 0.910372 0.109014 H\n0.729558 0.089628 0.390986 H\n0.859850 0.981410 0.823313 H\n0.359850 0.018590 0.676687 H\n0.140150 0.018590 0.176687 H\n0.640150 0.981410 0.323313 H\n0.588888 0.409121 0.557817 H\n0.088888 0.590879 0.942183 H\n0.411112 0.590879 0.442183 H\n0.911112 0.409121 0.057817 H\n0.546838 0.123033 0.693995 H\n0.046838 0.876967 0.806005 H\n0.453162 0.876967 0.306005 H\n0.953162 0.123033 0.193995 H\n0.692157 0.183546 0.621659 H\n0.192157 0.816454 0.878341 H\n0.307843 0.816454 0.378341 H\n0.807843 0.183546 0.121659 H\n0.651710 0.260577 0.728195 H\n0.151710 0.739423 0.771805 H\n0.348290 0.739423 0.271805 H\n0.848290 0.260577 0.228195 H\n0.745731 0.592922 0.745772 H\n0.245731 0.407078 0.754228 H\n0.254269 0.407078 0.254228 H\n0.754269 0.592922 0.245772 H\n0.776758 0.855634 0.713830 H\n0.276758 0.144366 0.786170 H\n0.223242 0.144366 0.286170 H\n0.723242 0.855634 0.213830 H\n0.740452 0.613798 0.885747 H\n0.240452 0.386202 0.614253 H\n0.259548 0.386202 0.114253 H\n0.759548 0.613798 0.385747 H\n0.630071 0.747822 0.754685 H\n0.130071 0.252178 0.745315 H\n0.369929 0.252178 0.245315 H\n0.869929 0.747822 0.254685 H\n0.469075 0.684948 0.067020 H\n0.969075 0.315052 0.432980 H\n0.530925 0.315052 0.932980 H\n0.030925 0.684948 0.567020 H\n0.575190 0.911552 0.973794 H\n0.075190 0.088448 0.526206 H\n0.424810 0.088448 0.026206 H\n0.924810 0.911552 0.473794 H\n0.613781 0.643187 0.021256 H\n0.113781 0.356813 0.478744 H\n0.386219 0.356813 0.978744 H\n0.886219 0.643187 0.521256 H\n0.505662 0.810760 0.890359 H\n0.005662 0.189240 0.609641 H\n0.494338 0.189240 0.109641 H\n0.994338 0.810760 0.390359 H\n",
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"volume": 1155.2847584165354,
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"formula_full": "Rb4 Y4 B16 H64",
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"spacegroup": 14
},
{
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