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{
"id": "mp-720254",
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"structure_string": "Li8 H16 S12 O48\n1.0\n5.457257 0.000000 0.000000\n0.000000 11.054557 0.000000\n0.000000 0.000000 17.734734\nLi H S O\n8 16 12 48\ndirect\n0.229206 0.482749 0.596699 Li\n0.270794 0.482749 0.903301 Li\n0.770794 0.017251 0.096699 Li\n0.729206 0.017251 0.403301 Li\n0.770794 0.517251 0.403301 Li\n0.729206 0.517251 0.096699 Li\n0.229206 0.982749 0.903301 Li\n0.270794 0.982749 0.596699 Li\n0.111107 0.189317 0.442407 H\n0.388893 0.189317 0.057593 H\n0.888893 0.310683 0.942407 H\n0.611107 0.310683 0.557593 H\n0.888893 0.810683 0.557593 H\n0.611107 0.810683 0.942407 H\n0.111107 0.689317 0.057593 H\n0.388893 0.689317 0.442407 H\n0.508898 0.326825 0.302700 H\n0.991102 0.326825 0.197300 H\n0.491102 0.173175 0.802700 H\n0.008898 0.173175 0.697300 H\n0.491102 0.673175 0.697300 H\n0.008898 0.673175 0.802700 H\n0.508898 0.826825 0.197300 H\n0.991102 0.826825 0.302700 H\n0.291617 0.362559 0.434794 S\n0.208383 0.362559 0.065206 S\n0.708383 0.137441 0.934794 S\n0.791617 0.137441 0.565206 S\n0.708383 0.637441 0.565206 S\n0.791617 0.637441 0.934794 S\n0.291617 0.862559 0.065206 S\n0.208383 0.862559 0.434794 S\n0.250000 0.303120 0.750000 S\n0.750000 0.196880 0.250000 S\n0.750000 0.696880 0.250000 S\n0.250000 0.803120 0.750000 S\n0.365055 0.378900 0.514459 O\n0.134945 0.378900 0.985541 O\n0.634945 0.121100 0.014459 O\n0.865055 0.121100 0.485541 O\n0.634945 0.621100 0.485541 O\n0.865055 0.621100 0.014459 O\n0.365055 0.878900 0.985541 O\n0.134945 0.878900 0.514459 O\n0.493413 0.396253 0.383402 O\n0.006587 0.396253 0.116598 O\n0.506587 0.103747 0.883402 O\n0.993413 0.103747 0.616598 O\n0.506587 0.603747 0.616598 O\n0.993413 0.603747 0.883402 O\n0.493413 0.896253 0.116598 O\n0.006587 0.896253 0.383402 O\n0.060502 0.421355 0.417989 O\n0.439498 0.421355 0.082011 O\n0.939498 0.078645 0.917989 O\n0.560502 0.078645 0.582011 O\n0.939498 0.578645 0.582011 O\n0.560502 0.578645 0.917989 O\n0.060502 0.921355 0.082011 O\n0.439498 0.921355 0.417989 O\n0.265819 0.222711 0.419495 O\n0.234181 0.222711 0.080505 O\n0.734181 0.277289 0.919495 O\n0.765819 0.277289 0.580505 O\n0.734181 0.777289 0.580505 O\n0.765819 0.777289 0.919495 O\n0.265819 0.722711 0.080505 O\n0.234181 0.722711 0.419495 O\n0.271146 0.369662 0.680820 O\n0.228854 0.369662 0.819180 O\n0.728854 0.130338 0.180820 O\n0.771146 0.130338 0.319180 O\n0.728854 0.630338 0.319180 O\n0.771146 0.630338 0.180820 O\n0.271146 0.869662 0.819180 O\n0.228854 0.869662 0.680820 O\n0.023826 0.217340 0.747713 O\n0.476174 0.217340 0.752287 O\n0.976174 0.282660 0.247713 O\n0.523826 0.282660 0.252287 O\n0.976174 0.782660 0.252287 O\n0.523826 0.782660 0.247713 O\n0.023826 0.717340 0.752287 O\n0.476174 0.717340 0.747713 O\n",
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},
{
"id": "mp-560614",
"created_at": "2022-09-04T14:40:19.419760Z",
"structure_string": "K4 Li4 S4 O16\n1.0\n5.168447 0.000000 0.000000\n0.000000 8.950626 0.000000\n0.000000 0.000000 9.102928\nK Li S O\n4 4 4 16\ndirect\n0.733985 0.996490 0.711496 K\n0.733985 0.496490 0.788504 K\n0.233985 0.503510 0.211496 K\n0.233985 0.003510 0.288504 K\n0.711137 0.341975 0.389392 Li\n0.711137 0.841975 0.110608 Li\n0.211137 0.658025 0.610608 Li\n0.211137 0.158025 0.889392 Li\n0.207112 0.786708 0.930965 S\n0.707112 0.213292 0.069035 S\n0.707112 0.713292 0.430965 S\n0.207112 0.286708 0.569035 S\n0.929257 0.751051 0.960752 O\n0.856471 0.226860 0.928602 O\n0.230933 0.441018 0.628164 O\n0.808804 0.821313 0.320990 O\n0.429257 0.748949 0.460752 O\n0.356471 0.773140 0.071398 O\n0.808804 0.321313 0.179010 O\n0.230933 0.941018 0.871836 O\n0.356471 0.273140 0.428602 O\n0.308804 0.178687 0.679010 O\n0.856471 0.726860 0.571398 O\n0.308804 0.678687 0.820990 O\n0.929257 0.251051 0.539248 O\n0.429257 0.248949 0.039248 O\n0.730933 0.558982 0.371836 O\n0.730933 0.058982 0.128164 O\n",
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"formula_full": "K4 Li4 S4 O16",
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{
"id": "mp-1208782",
"created_at": "2022-09-04T14:44:14.596703Z",
"structure_string": "Sr2 Ca2 B22 H14 O44\n1.0\n20.877686 0.000000 0.000000\n0.000000 6.683516 0.000000\n0.000000 3.309333 5.895799\nSr Ca B H O\n2 2 22 14 44\ndirect\n0.366215 0.305761 0.377979 Sr\n0.866215 0.694239 0.622021 Sr\n0.480056 0.983391 0.077902 Ca\n0.980056 0.016609 0.922098 Ca\n0.494371 0.878883 0.659568 B\n0.994371 0.121117 0.340432 B\n0.016923 0.514628 0.030042 B\n0.516923 0.485372 0.969958 B\n0.212811 0.308788 0.421633 B\n0.712811 0.691212 0.578367 B\n0.017220 0.693819 0.609427 B\n0.517220 0.306181 0.390573 B\n0.339981 0.976798 0.058590 B\n0.839981 0.023202 0.941410 B\n0.235235 0.895925 0.247038 B\n0.735235 0.104075 0.752962 B\n0.498724 0.562748 0.574427 B\n0.998724 0.437252 0.425573 B\n0.861910 0.596793 0.206557 B\n0.361910 0.403207 0.793443 B\n0.355477 0.718683 0.875700 B\n0.855477 0.281317 0.124300 B\n0.119248 0.599775 0.817634 B\n0.619248 0.400225 0.182366 B\n0.335874 0.795024 0.480649 B\n0.835874 0.204976 0.519351 B\n0.124959 0.372439 0.296386 H\n0.624959 0.627561 0.703614 H\n0.142975 0.833690 0.369642 H\n0.642975 0.166310 0.630358 H\n0.609622 0.855526 0.278233 H\n0.109622 0.144474 0.721767 H\n0.221118 0.478934 0.071980 H\n0.721118 0.521066 0.928020 H\n0.742666 0.876246 0.237811 H\n0.242666 0.123754 0.762189 H\n0.122681 0.005258 0.992583 H\n0.622682 0.994742 0.007417 H\n0.210625 0.656314 0.686756 H\n0.710625 0.343686 0.313244 H\n0.992125 0.274893 0.112916 O\n0.492125 0.725107 0.887084 O\n0.087502 0.503620 0.021185 O\n0.587502 0.496380 0.978815 O\n0.754419 0.785492 0.399698 O\n0.254419 0.214508 0.600302 O\n0.498324 0.800580 0.502203 O\n0.998324 0.199420 0.497797 O\n0.361331 0.768217 0.047950 O\n0.861331 0.231783 0.952050 O\n0.185443 0.586181 0.829657 O\n0.685443 0.413819 0.170343 O\n0.495462 0.515529 0.400555 O\n0.995462 0.484471 0.599445 O\n0.871156 0.824644 0.137547 O\n0.371156 0.175356 0.862453 O\n0.088175 0.702488 0.611444 O\n0.588175 0.297512 0.388556 O\n0.990774 0.893453 0.405040 O\n0.490774 0.106547 0.594960 O\n0.245325 0.412658 0.218993 O\n0.745325 0.587342 0.781007 O\n0.169192 0.905188 0.229213 O\n0.669192 0.094812 0.770787 O\n0.489060 0.318879 0.185386 O\n0.989060 0.681121 0.814614 O\n0.000893 0.592449 0.198529 O\n0.500893 0.407551 0.801471 O\n0.366205 0.958428 0.268144 O\n0.866205 0.041572 0.731856 O\n0.350781 0.871093 0.649773 O\n0.850781 0.128907 0.350227 O\n0.147293 0.298667 0.445581 O\n0.647293 0.701333 0.554419 O\n0.589584 0.948332 0.127787 O\n0.089584 0.051668 0.872213 O\n0.855740 0.518062 0.051989 O\n0.355740 0.481938 0.948011 O\n0.360562 0.556972 0.566176 O\n0.860562 0.443028 0.433824 O\n0.269792 0.994786 0.048258 O\n0.769792 0.005214 0.951742 O\n0.264871 0.791960 0.455864 O\n0.764871 0.208040 0.544136 O\n",
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"formula_full": "Sr2 Ca2 B22 H14 O44",
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{
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"structure_string": "Na8 C8 S8 O24 F24\n1.0\n10.220978 0.000000 0.000000\n-3.904337 10.319614 0.000000\n-2.942896 -3.475944 10.375170\nNa C S O F\n8 8 8 24 24\ndirect\n0.268034 0.838190 0.538064 Na\n0.345490 0.367361 0.528714 Na\n0.255232 0.005486 0.321198 Na\n0.745647 0.999339 0.686785 Na\n0.652631 0.627559 0.473524 Na\n0.927171 0.961858 0.474154 Na\n0.731550 0.167532 0.465280 Na\n0.000693 0.499602 0.501031 Na\n0.055003 0.849997 0.852701 C\n0.105606 0.366838 0.860858 C\n0.516951 0.728560 0.841677 C\n0.486183 0.816952 0.182684 C\n0.513847 0.183104 0.816869 C\n0.482824 0.271310 0.157917 C\n0.894036 0.631629 0.138027 C\n0.944971 0.151179 0.146641 C\n0.055999 0.287109 0.683526 S\n0.023446 0.201975 0.327151 S\n0.444439 0.696350 0.663240 S\n0.492962 0.817151 0.349752 S\n0.508820 0.182870 0.650107 S\n0.554975 0.303469 0.336191 S\n0.976448 0.798968 0.671816 S\n0.946086 0.711925 0.315730 S\n0.097803 0.879850 0.635486 O\n0.035086 0.858227 0.339042 O\n0.036116 0.646887 0.374926 O\n0.072979 0.349506 0.373501 O\n0.281113 0.638300 0.621522 O\n0.196177 0.318800 0.661669 O\n0.375731 0.858811 0.364670 O\n0.147474 0.161478 0.353661 O\n0.508910 0.833012 0.650754 O\n0.504365 0.604180 0.612943 O\n0.465415 0.678656 0.349588 O\n0.357963 0.079860 0.565557 O\n0.646407 0.919906 0.433000 O\n0.537081 0.321685 0.650712 O\n0.493734 0.394480 0.386337 O\n0.491648 0.166604 0.348531 O\n0.849871 0.837721 0.643777 O\n0.628627 0.143014 0.637735 O\n0.807822 0.686359 0.341242 O\n0.718382 0.362963 0.378443 O\n0.927619 0.651586 0.626794 O\n0.963661 0.350437 0.623908 O\n0.966935 0.140374 0.659531 O\n0.898312 0.121652 0.360839 O\n0.085196 0.982674 0.905271 F\n0.182903 0.834402 0.892426 F\n0.020362 0.671639 0.108980 F\n0.168494 0.504080 0.892857 F\n0.201548 0.327734 0.931799 F\n0.044767 0.228010 0.102796 F\n0.462430 0.807027 0.901334 F\n0.478633 0.610593 0.869670 F\n0.350576 0.725434 0.096473 F\n0.407678 0.216290 0.844151 F\n0.508896 0.942175 0.170289 F\n0.668635 0.796809 0.887567 F\n0.331289 0.203278 0.112012 F\n0.490955 0.057610 0.829393 F\n0.592836 0.783894 0.155589 F\n0.649685 0.274296 0.903561 F\n0.521561 0.389546 0.130242 F\n0.537563 0.192957 0.098503 F\n0.955095 0.772282 0.895962 F\n0.798416 0.672059 0.068647 F\n0.830803 0.494622 0.105805 F\n0.978994 0.326975 0.889698 F\n0.816891 0.166285 0.106041 F\n0.914918 0.018124 0.094947 F\n",
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{
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{
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"id": "mp-707105",
"created_at": "2022-09-04T14:40:32.933307Z",
"structure_string": "Li12 B20 H8 O40\n1.0\n6.924984 0.000000 0.000000\n0.000000 6.924984 0.000000\n0.000000 0.000000 14.688275\nLi B H O\n12 20 8 40\ndirect\n0.632110 0.349351 0.343603 Li\n0.367890 0.650649 0.843603 Li\n0.849351 0.867890 0.093603 Li\n0.150649 0.132110 0.593603 Li\n0.650649 0.367890 0.156397 Li\n0.349351 0.632110 0.656397 Li\n0.867890 0.849351 0.906397 Li\n0.132110 0.150649 0.406397 Li\n0.804849 0.195151 0.750000 Li\n0.195151 0.804849 0.250000 Li\n0.695151 0.695151 0.500000 Li\n0.304849 0.304849 0.000000 Li\n0.745422 0.238223 0.522156 B\n0.254578 0.761777 0.022156 B\n0.738223 0.754578 0.272156 B\n0.261777 0.245422 0.772156 B\n0.761777 0.254578 0.977844 B\n0.238223 0.745422 0.477844 B\n0.754578 0.738223 0.727844 B\n0.245422 0.261777 0.227844 B\n0.505719 0.244732 0.642643 B\n0.494281 0.755268 0.142643 B\n0.744732 0.994281 0.392643 B\n0.255268 0.005719 0.892643 B\n0.755268 0.494281 0.857357 B\n0.244732 0.505719 0.357357 B\n0.994281 0.744732 0.607357 B\n0.005719 0.255268 0.107357 B\n0.062867 0.937133 0.750000 B\n0.937133 0.062867 0.250000 B\n0.437133 0.437133 0.500000 B\n0.562867 0.562867 0.000000 B\n0.900475 0.509031 0.267246 H\n0.099525 0.490969 0.767246 H\n0.009031 0.599525 0.017246 H\n0.990969 0.400475 0.517246 H\n0.490969 0.099525 0.232754 H\n0.509031 0.900475 0.732754 H\n0.599525 0.009031 0.982754 H\n0.400475 0.990969 0.482754 H\n0.642985 0.403244 0.480623 O\n0.357015 0.596756 0.980623 O\n0.903244 0.857015 0.230623 O\n0.096756 0.142985 0.730623 O\n0.596756 0.357015 0.019377 O\n0.403244 0.642985 0.519377 O\n0.857015 0.903244 0.769377 O\n0.142985 0.096756 0.269377 O\n0.687596 0.050674 0.478033 O\n0.312404 0.949326 0.978033 O\n0.550674 0.812404 0.228033 O\n0.449326 0.187596 0.728033 O\n0.949326 0.312404 0.021967 O\n0.050674 0.687596 0.521967 O\n0.812404 0.550674 0.771967 O\n0.187596 0.449326 0.271967 O\n0.957038 0.262632 0.512327 O\n0.042962 0.737368 0.012327 O\n0.762632 0.542962 0.262327 O\n0.237368 0.457038 0.762327 O\n0.737368 0.042962 0.987673 O\n0.262632 0.957038 0.487673 O\n0.542962 0.762632 0.737673 O\n0.457038 0.237368 0.237673 O\n0.824507 0.126554 0.332117 O\n0.175493 0.873446 0.832117 O\n0.626554 0.675493 0.082117 O\n0.373446 0.324507 0.582117 O\n0.873446 0.175493 0.167883 O\n0.126554 0.824507 0.667883 O\n0.675493 0.626554 0.917883 O\n0.324507 0.373446 0.417883 O\n0.695100 0.219187 0.619912 O\n0.304900 0.780813 0.119912 O\n0.719187 0.804900 0.369912 O\n0.280813 0.195100 0.869912 O\n0.780813 0.304900 0.880088 O\n0.219187 0.695100 0.380088 O\n0.804900 0.719187 0.630088 O\n0.195100 0.280813 0.130088 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-O",
"density": 2.2337963989367773,
"density_atomic": 0.11357471178539987,
"volume": 704.3821528788953,
"volume_molar": 5.302360591835684,
"formula_full": "Li12 B20 H8 O40",
"formula_reduced": "Li3B5(HO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -587.6707304600001,
"energy_per_atom": -7.345884130750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.19073046,
"band_gap": 5.8854,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.880000Z",
"spacegroup": 92
}
]
}