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{
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{
"id": "mp-771003",
"created_at": "2022-09-04T14:47:11.509466Z",
"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n8.727476 0.440413 0.223577\n0.341232 6.777962 -0.032508\n0.114944 -0.022460 5.105617\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.243303 0.515652 0.253067 Na\n0.756641 0.484422 0.746913 Na\n0.090018 0.186347 0.744202 Li\n0.290267 0.057588 0.233534 Li\n0.709713 0.942415 0.766457 Li\n0.909953 0.813646 0.255854 Li\n0.352267 0.768903 0.780045 Mn\n0.648044 0.231268 0.219592 Mn\n0.414420 0.250510 0.720062 P\n0.585541 0.749434 0.279903 P\n0.036973 0.767459 0.724211 C\n0.963021 0.232558 0.275986 C\n0.100981 0.239309 0.357516 O\n0.066116 0.762543 0.970199 O\n0.149361 0.782674 0.549330 O\n0.308067 0.094562 0.831422 O\n0.337138 0.456204 0.806223 O\n0.426570 0.232125 0.414072 O\n0.419391 0.787911 0.181333 O\n0.580589 0.212033 0.818675 O\n0.573488 0.767800 0.585896 O\n0.662854 0.543752 0.193774 O\n0.691870 0.905254 0.168537 O\n0.850623 0.217364 0.450798 O\n0.933843 0.237470 0.029840 O\n0.898949 0.760796 0.642560 O\n",
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"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
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},
{
"id": "mp-1238618",
"created_at": "2022-09-04T14:40:42.022549Z",
"structure_string": "Si1 H14 C4 S2 N8 F6\n1.0\n6.616824 0.000000 0.000000\n2.967465 6.890251 0.000000\n0.916314 0.549905 7.954875\nSi H C S N F\n1 14 4 2 8 6\ndirect\n0.500000 0.500000 0.000000 Si\n0.889301 0.362035 0.224901 H\n0.110699 0.637965 0.775099 H\n0.224892 0.576229 0.357364 H\n0.775108 0.423771 0.642636 H\n0.653168 0.042991 0.622139 H\n0.346832 0.957009 0.377861 H\n0.227005 0.026289 0.954345 H\n0.772995 0.973711 0.045655 H\n0.299750 0.497670 0.565059 H\n0.700250 0.502330 0.434941 H\n0.426191 0.859426 0.174632 H\n0.573809 0.140574 0.825368 H\n0.001931 0.248411 0.975410 H\n0.998069 0.751589 0.024590 H\n0.165794 0.118732 0.188706 C\n0.834206 0.881268 0.811294 C\n0.006956 0.734543 0.539319 C\n0.993044 0.265457 0.460681 C\n0.178085 0.120179 0.592997 S\n0.821915 0.879821 0.407003 S\n0.667236 0.031495 0.750069 N\n0.332764 0.968505 0.249931 N\n0.197313 0.595916 0.483386 N\n0.802687 0.404084 0.516614 N\n0.017444 0.259375 0.287224 N\n0.982556 0.740625 0.712776 N\n0.134781 0.139680 0.025885 N\n0.865219 0.860320 0.974115 N\n0.249322 0.545496 0.113936 F\n0.750678 0.454504 0.886064 F\n0.586303 0.258641 0.066132 F\n0.413697 0.741359 0.933868 F\n0.605990 0.544057 0.172446 F\n0.394010 0.455943 0.827554 F\n",
"nsites": 35,
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"elements": [
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"H",
"C",
"S",
"N",
"F"
],
"chemical_system": "C-F-H-N-S-Si",
"density": 1.7417547709983008,
"density_atomic": 0.0965050541614023,
"volume": 362.6753054970921,
"volume_molar": 6.24023354251283,
"formula_full": "Si1 H14 C4 S2 N8 F6",
"formula_reduced": "SiH14C4S2(N4F3)2",
"formula_anonymous": "AB2C4D6E8F14",
"energy": -211.88360824,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.860000Z",
"spacegroup": 2
},
{
"id": "mp-1199714",
"created_at": "2022-09-04T14:40:52.995465Z",
"structure_string": "Hg2 P10 H54 C22 O12 F12\n1.0\n8.941480 0.000000 0.000000\n-3.102552 10.063410 0.000000\n-2.922713 -2.852529 16.287803\nHg P H C O F\n2 10 54 22 12 12\ndirect\n0.552573 0.671523 0.270045 Hg\n0.447427 0.328477 0.729955 Hg\n0.372148 0.732671 0.353020 P\n0.627852 0.267329 0.646980 P\n0.722520 0.838443 0.199457 P\n0.277480 0.161557 0.800543 P\n0.524906 0.425016 0.226578 P\n0.475094 0.574984 0.773422 P\n0.886809 0.778283 0.455455 P\n0.113191 0.221717 0.544545 P\n0.191750 0.684025 0.077329 P\n0.808250 0.315975 0.922671 P\n0.353518 0.920948 0.287592 H\n0.646482 0.079052 0.712408 H\n0.280950 0.922305 0.381449 H\n0.719050 0.077695 0.618551 H\n0.493587 0.973048 0.384982 H\n0.506413 0.026952 0.615018 H\n0.404913 0.619256 0.469709 H\n0.595087 0.380744 0.530291 H\n0.525771 0.793506 0.491553 H\n0.474229 0.206494 0.508447 H\n0.311471 0.746964 0.485204 H\n0.688529 0.253036 0.514796 H\n0.155236 0.521721 0.313379 H\n0.844764 0.478279 0.686621 H\n0.090382 0.659852 0.348625 H\n0.909618 0.340148 0.651375 H\n0.130904 0.639398 0.247184 H\n0.869096 0.360602 0.752816 H\n0.554326 0.747717 0.064398 H\n0.445674 0.252283 0.935602 H\n0.748598 0.858660 0.061284 H\n0.251402 0.141340 0.938716 H\n0.726685 0.690493 0.079788 H\n0.273315 0.309507 0.920212 H\n0.553780 0.977976 0.184860 H\n0.446220 0.022024 0.815140 H\n0.725030 0.052443 0.269570 H\n0.274970 0.947557 0.730430 H\n0.748721 0.058996 0.166019 H\n0.251279 0.941004 0.833981 H\n0.974807 0.925538 0.300370 H\n0.025193 0.074462 0.699630 H\n0.976087 0.796964 0.220560 H\n0.023913 0.203036 0.779440 H\n0.993447 0.963016 0.200091 H\n0.006553 0.036984 0.799909 H\n0.798002 0.458273 0.209678 H\n0.201998 0.541727 0.790322 H\n0.662582 0.293176 0.163149 H\n0.337418 0.706824 0.836851 H\n0.663464 0.434097 0.113393 H\n0.336536 0.565903 0.886607 H\n0.655790 0.391772 0.357999 H\n0.344210 0.608228 0.642001 H\n0.442331 0.324023 0.341997 H\n0.557669 0.675977 0.658003 H\n0.549232 0.235188 0.289201 H\n0.450768 0.764812 0.710799 H\n0.233749 0.320464 0.181911 H\n0.766251 0.679536 0.818089 H\n0.326955 0.355165 0.097877 H\n0.673045 0.644835 0.902123 H\n0.342305 0.215165 0.146276 H\n0.657695 0.784835 0.853724 H\n0.896327 0.710342 0.555650 C\n0.103673 0.289658 0.444350 C\n0.186180 0.824545 0.016313 C\n0.813820 0.175455 0.983687 C\n0.374932 0.905231 0.351376 C\n0.625068 0.094769 0.648624 C\n0.407769 0.721364 0.461082 C\n0.592231 0.278636 0.538918 C\n0.166198 0.627746 0.311097 C\n0.833802 0.372254 0.688903 C\n0.683703 0.777147 0.090176 C\n0.316297 0.222853 0.909824 C\n0.683310 0.998627 0.205943 C\n0.316690 0.001373 0.794057 C\n0.938159 0.885444 0.234317 C\n0.061841 0.114556 0.765683 C\n0.677117 0.401366 0.173172 C\n0.322883 0.598634 0.826828 C\n0.544873 0.335556 0.312631 C\n0.455127 0.664444 0.687369 C\n0.338807 0.319141 0.156677 C\n0.661193 0.680859 0.843323 C\n0.798903 0.654771 0.388184 O\n0.201097 0.345229 0.611816 O\n0.785835 0.871423 0.460016 O\n0.214165 0.128577 0.539984 O\n0.060182 0.843203 0.451530 O\n0.939818 0.156797 0.548470 O\n0.321448 0.754426 0.154961 O\n0.678552 0.245574 0.845039 O\n0.243153 0.584870 0.024753 O\n0.756847 0.415130 0.975247 O\n0.026985 0.634497 0.096919 O\n0.973015 0.365503 0.903081 O\n0.745543 0.641206 0.566489 F\n0.254457 0.358794 0.433511 F\n0.982163 0.622092 0.560414 F\n0.017837 0.377908 0.439586 F\n0.965162 0.809928 0.623551 F\n0.034838 0.190072 0.376449 F\n0.333115 0.886994 0.999339 F\n0.666885 0.113006 0.000661 F\n0.144571 0.924953 0.057722 F\n0.855429 0.075047 0.942278 F\n0.079170 0.781206 0.941928 F\n0.920830 0.218794 0.058072 F\n",
"nsites": 112,
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"elements": [
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"P",
"H",
"C",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-P",
"density": 1.6423542429204059,
"density_atomic": 0.07641892750911884,
"volume": 1465.6054939613668,
"volume_molar": 7.880430877914894,
"formula_full": "Hg2 P10 H54 C22 O12 F12",
"formula_reduced": "HgP5H27C11(OF)6",
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"energy": -602.97529848,
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"updated_at": "2021-11-28T01:34:58.721000Z",
"spacegroup": 2
},
{
"id": "mp-1196696",
"created_at": "2022-09-04T14:40:36.771635Z",
"structure_string": "Na28 U4 H16 S16 Cl4 O80\n1.0\n0.000276 -5.445248 -0.000155\n10.384094 -2.723227 -2.740815\n10.446955 -2.722230 32.409533\nNa U H S Cl O\n28 4 16 16 4 80\ndirect\n0.000000 -0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.868917 0.750004 0.250000 Na\n0.131083 0.249996 0.750000 Na\n0.628291 0.327930 0.160995 Na\n0.117229 0.172069 0.339011 Na\n0.371709 0.672070 0.839005 Na\n0.882771 0.827931 0.660989 Na\n0.096042 0.381661 0.255519 Na\n0.733206 0.118349 0.244487 Na\n0.903958 0.618339 0.744481 Na\n0.266794 0.881651 0.755513 Na\n0.609392 0.753267 0.004340 Na\n0.366918 0.746754 0.495654 Na\n0.390608 0.246733 0.995660 Na\n0.633082 0.253246 0.504346 Na\n0.048989 0.306914 0.080857 Na\n0.436870 0.193060 0.419125 Na\n0.951011 0.693086 0.919143 Na\n0.563130 0.806940 0.580875 Na\n0.988082 0.789513 0.078303 Na\n0.855875 0.710507 0.421679 Na\n0.011918 0.210487 0.921697 Na\n0.144125 0.289493 0.578321 Na\n0.034614 0.537975 0.157803 Na\n0.730382 0.962035 0.342203 Na\n0.965386 0.462025 0.842197 Na\n0.269618 0.037965 0.657797 Na\n0.369545 0.872005 0.166741 U\n0.408533 0.627997 0.333249 U\n0.630455 0.127995 0.833259 U\n0.591467 0.372003 0.666751 U\n0.874152 0.110719 0.120209 H\n0.105062 0.389282 0.379792 H\n0.125848 0.889281 0.879791 H\n0.894938 0.610718 0.620208 H\n0.191394 0.511525 0.030613 H\n0.733498 0.988502 0.469386 H\n0.808606 0.488475 0.969387 H\n0.266502 0.011498 0.530614 H\n0.445486 0.431886 0.045270 H\n0.922657 0.068106 0.454733 H\n0.554514 0.568114 0.954730 H\n0.077343 0.931894 0.545267 H\n0.646911 0.168349 0.093650 H\n0.908918 0.331647 0.406353 H\n0.353089 0.831651 0.906350 H\n0.091082 0.668353 0.593647 H\n0.429662 0.573438 0.225250 S\n0.228344 0.926572 0.274719 S\n0.570338 0.426562 0.774750 S\n0.771656 0.073428 0.725281 S\n0.196980 0.208247 0.180043 S\n0.585320 0.291736 0.319938 S\n0.803020 0.791753 0.819957 S\n0.414680 0.708264 0.680062 S\n0.576318 0.609230 0.105634 S\n0.291162 0.890805 0.394356 S\n0.423682 0.390770 0.894366 S\n0.708838 0.109195 0.605644 S\n0.452293 0.990759 0.065370 S\n0.508448 0.509226 0.434633 S\n0.547707 0.009241 0.934630 S\n0.491552 0.490774 0.565367 S\n0.135614 0.717227 0.996099 Cl\n0.848988 0.782792 0.503902 Cl\n0.864386 0.282773 0.003901 Cl\n0.151012 0.217208 0.496098 Cl\n0.703452 0.568966 0.223154 O\n0.495566 0.931022 0.276847 O\n0.296548 0.431034 0.776846 O\n0.504434 0.068978 0.723153 O\n0.281861 0.695822 0.207108 O\n0.184753 0.804163 0.292897 O\n0.718139 0.304178 0.792892 O\n0.815247 0.195837 0.707103 O\n0.371693 0.472071 0.204226 O\n0.047960 0.027952 0.295775 O\n0.628307 0.527929 0.795774 O\n0.952040 0.972048 0.704225 O\n0.319678 0.564057 0.266870 O\n0.150642 0.935935 0.233144 O\n0.680322 0.435943 0.733130 O\n0.849358 0.064065 0.766856 O\n0.432496 0.187635 0.200658 O\n0.820735 0.312351 0.299348 O\n0.567504 0.812365 0.799342 O\n0.179265 0.687649 0.700652 O\n0.195042 0.303590 0.146962 O\n0.645623 0.196389 0.353042 O\n0.804958 0.696410 0.853038 O\n0.354377 0.803611 0.646958 O\n0.969838 0.250894 0.207500 O\n0.428263 0.249113 0.292505 O\n0.030162 0.749106 0.792500 O\n0.571737 0.750887 0.707495 O\n0.178113 0.088228 0.163358 O\n0.429624 0.411786 0.336652 O\n0.821887 0.911772 0.836642 O\n0.570376 0.588214 0.663348 O\n0.730472 0.481911 0.116304 O\n0.328670 0.018069 0.383697 O\n0.269528 0.518089 0.883696 O\n0.671330 0.981931 0.616303 O\n0.667308 0.655591 0.067139 O\n0.390075 0.844387 0.432863 O\n0.332692 0.344409 0.932861 O\n0.609925 0.155613 0.567137 O\n0.302691 0.612434 0.107501 O\n0.022641 0.887576 0.392496 O\n0.697309 0.387566 0.892499 O\n0.977359 0.112424 0.607504 O\n0.626923 0.692721 0.136795 O\n0.456500 0.807273 0.363204 O\n0.373077 0.307279 0.863205 O\n0.543500 0.192727 0.636796 O\n0.224566 0.949479 0.057331 O\n0.231337 0.550529 0.442665 O\n0.775434 0.050521 0.942669 O\n0.768663 0.449471 0.557335 O\n0.670818 0.933769 0.038302 O\n0.642884 0.566203 0.461701 O\n0.329182 0.066231 0.961698 O\n0.357116 0.433797 0.538299 O\n0.405923 0.129039 0.062615 O\n0.597587 0.370979 0.437382 O\n0.594077 0.870961 0.937385 O\n0.402413 0.629021 0.562618 O\n0.530849 0.945877 0.106901 O\n0.583647 0.554119 0.393099 O\n0.469151 0.054123 0.893099 O\n0.416353 0.445881 0.606901 O\n0.096985 0.863027 0.141254 O\n0.101194 0.636997 0.358742 O\n0.903015 0.136973 0.858746 O\n0.898806 0.363003 0.641258 O\n0.648086 0.873470 0.192555 O\n0.714087 0.626509 0.307458 O\n0.351914 0.126530 0.807445 O\n0.285913 0.373491 0.692542 O\n0.772493 0.189635 0.109539 O\n0.071693 0.310379 0.390458 O\n0.227507 0.810365 0.890461 O\n0.928307 0.689621 0.609542 O\n0.276191 0.426155 0.039567 O\n0.741923 0.073855 0.460426 O\n0.723809 0.573845 0.960433 O\n0.258077 0.926145 0.539574 O\n",
"nsites": 148,
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],
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"volume_molar": 8.091038418412191,
"formula_full": "Na28 U4 H16 S16 Cl4 O80",
"formula_reduced": "Na7UH4S4ClO20",
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"energy": -926.48782576,
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"spacegroup": 15
},
{
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