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{
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{
"id": "mp-541083",
"created_at": "2022-09-04T14:48:04.970196Z",
"structure_string": "K2 P2 H10 C4 S4 N6 O6\n1.0\n6.760728 0.000000 0.000000\n-0.756840 -6.987428 0.000000\n-2.127538 0.228260 -10.293337\nK P H C S N O\n2 2 10 4 4 6 6\ndirect\n0.666473 0.640773 0.288711 K\n0.333527 0.359227 0.711289 K\n0.091990 0.197132 0.262270 P\n0.908010 0.802868 0.737730 P\n0.154658 0.872632 0.270908 H\n0.845342 0.127368 0.729092 H\n0.968430 0.411187 0.094928 H\n0.031570 0.588813 0.905072 H\n0.420979 0.142563 0.990080 H\n0.579021 0.857437 0.009920 H\n0.154989 0.588541 0.392136 H\n0.845011 0.411459 0.607864 H\n0.105687 0.756323 0.476009 H\n0.894313 0.243677 0.523991 H\n0.300011 0.987087 0.128780 C\n0.699989 0.012913 0.871220 C\n0.193021 0.290854 0.030439 C\n0.806979 0.709146 0.969561 C\n0.320854 0.334047 0.390775 S\n0.679146 0.665953 0.609225 S\n0.823658 0.150876 0.308772 S\n0.176342 0.849124 0.691228 S\n0.168859 0.990365 0.211383 N\n0.831141 0.009635 0.788617 N\n0.066979 0.306035 0.114741 N\n0.933021 0.693965 0.885259 N\n0.317645 0.144909 0.050775 N\n0.682355 0.855091 0.949225 N\n0.399319 0.849312 0.119574 O\n0.600681 0.150688 0.880426 O\n0.082525 0.705041 0.385714 O\n0.917475 0.294959 0.614286 O\n0.801385 0.600030 0.063202 O\n0.198615 0.399970 0.936798 O\n",
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"formula_full": "K2 P2 H10 C4 S4 N6 O6",
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"spacegroup": 2
},
{
"id": "mp-698303",
"created_at": "2022-09-04T14:48:10.644964Z",
"structure_string": "Mn2 P4 H72 C24 N12 Cl4 O4\n1.0\n4.173486 11.955883 0.000000\n-4.173486 11.955883 0.000000\n0.000000 9.796676 12.744268\nMn P H C N Cl O\n2 4 72 24 12 4 4\ndirect\n0.699443 0.300557 0.750000 Mn\n0.300557 0.699443 0.250000 Mn\n0.336084 0.462926 0.955848 P\n0.537074 0.663916 0.544152 P\n0.663916 0.537074 0.044152 P\n0.462926 0.336084 0.455848 P\n0.212135 0.849858 0.916887 H\n0.150142 0.787865 0.583113 H\n0.787865 0.150142 0.083113 H\n0.849858 0.212135 0.416887 H\n0.415182 0.628358 0.932835 H\n0.371642 0.584818 0.567165 H\n0.584818 0.371642 0.067165 H\n0.628358 0.415182 0.432835 H\n0.242944 0.710963 0.045751 H\n0.289037 0.757056 0.454249 H\n0.757056 0.289037 0.954249 H\n0.710963 0.242944 0.545751 H\n0.960694 0.787544 0.075440 H\n0.212456 0.039306 0.424560 H\n0.039306 0.212456 0.924560 H\n0.787544 0.960694 0.575440 H\n0.966174 0.756974 0.976523 H\n0.243026 0.033826 0.523477 H\n0.033826 0.243026 0.023477 H\n0.756974 0.966174 0.476523 H\n0.962115 0.919843 0.944458 H\n0.080157 0.037885 0.555542 H\n0.037885 0.080157 0.055542 H\n0.919843 0.962115 0.444458 H\n0.298236 0.501916 0.759794 H\n0.498084 0.701764 0.740206 H\n0.701764 0.498084 0.240206 H\n0.501916 0.298236 0.259794 H\n0.171282 0.692599 0.795294 H\n0.307401 0.828718 0.704706 H\n0.828718 0.307401 0.204706 H\n0.692599 0.171282 0.295294 H\n0.067850 0.630378 0.820123 H\n0.369622 0.932150 0.679877 H\n0.932150 0.369622 0.179877 H\n0.630378 0.067850 0.320123 H\n0.140067 0.361946 0.952302 H\n0.638054 0.859933 0.547698 H\n0.859933 0.638054 0.047698 H\n0.361946 0.140067 0.452302 H\n0.260952 0.251584 0.039785 H\n0.748416 0.739048 0.460215 H\n0.739048 0.748416 0.960215 H\n0.251584 0.260952 0.539785 H\n0.373193 0.224953 0.908559 H\n0.775047 0.626807 0.591441 H\n0.626807 0.775047 0.091441 H\n0.224953 0.373193 0.408559 H\n0.181395 0.311389 0.193609 H\n0.688611 0.818605 0.306391 H\n0.818605 0.688611 0.806391 H\n0.311389 0.181395 0.693609 H\n0.128372 0.509437 0.157772 H\n0.490563 0.871628 0.342228 H\n0.871628 0.490563 0.842228 H\n0.509437 0.128372 0.657772 H\n0.286475 0.314552 0.231614 H\n0.685448 0.713525 0.268386 H\n0.713525 0.685448 0.768386 H\n0.314552 0.286475 0.731614 H\n0.587858 0.089227 0.140591 H\n0.910773 0.412142 0.359409 H\n0.412142 0.910773 0.859409 H\n0.089227 0.587858 0.640591 H\n0.627439 0.112922 0.007311 H\n0.887078 0.372561 0.492689 H\n0.372561 0.887078 0.992689 H\n0.112922 0.627439 0.507311 H\n0.498046 0.059686 0.109881 H\n0.940314 0.501954 0.390119 H\n0.501954 0.940314 0.890119 H\n0.059686 0.498046 0.609881 H\n0.273134 0.714970 0.965047 C\n0.285030 0.726866 0.534953 C\n0.726866 0.285030 0.034953 C\n0.714970 0.273134 0.465047 C\n0.013094 0.787392 0.991813 C\n0.212608 0.986906 0.508187 C\n0.986906 0.212608 0.008187 C\n0.787392 0.013094 0.491813 C\n0.189216 0.579866 0.818796 C\n0.420134 0.810784 0.681204 C\n0.810784 0.420134 0.181204 C\n0.579866 0.189216 0.318796 C\n0.252654 0.318930 0.957760 C\n0.681070 0.747346 0.542240 C\n0.747346 0.681070 0.042240 C\n0.318930 0.252654 0.457760 C\n0.235000 0.367051 0.168205 C\n0.632949 0.765000 0.331795 C\n0.765000 0.632949 0.831795 C\n0.367051 0.235000 0.668205 C\n0.530157 0.136171 0.082805 C\n0.863829 0.469843 0.417195 C\n0.469843 0.863829 0.917195 C\n0.136171 0.530157 0.582805 C\n0.204081 0.664138 0.961752 N\n0.335862 0.795919 0.538248 N\n0.795919 0.335862 0.038248 N\n0.664138 0.204081 0.461752 N\n0.223717 0.473809 0.923529 N\n0.526191 0.776283 0.576471 N\n0.776283 0.526191 0.076471 N\n0.473809 0.223717 0.423529 N\n0.374372 0.323269 0.072215 N\n0.676731 0.625628 0.427785 N\n0.625628 0.676731 0.927785 N\n0.323269 0.374372 0.572215 N\n0.934759 0.254271 0.728135 Cl\n0.745729 0.065241 0.771865 Cl\n0.065241 0.745729 0.271865 Cl\n0.254271 0.934759 0.228135 Cl\n0.510696 0.404182 0.879988 O\n0.595818 0.489304 0.620012 O\n0.489304 0.595818 0.120012 O\n0.404182 0.510696 0.379988 O\n",
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],
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"density": 1.2644991980703622,
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"volume": 1271.8195857614317,
"volume_molar": 6.277931612114946,
"formula_full": "Mn2 P4 H72 C24 N12 Cl4 O4",
"formula_reduced": "MnP2H36C12N6(ClO)2",
"formula_anonymous": "AB2C2D2E6F12G36",
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"updated_at": "2021-11-28T01:38:31.748000Z",
"spacegroup": 15
},
{
"id": "mp-1202345",
"created_at": "2022-09-04T14:48:07.921229Z",
"structure_string": "Na12 Li4 Y6 Zr6 P12 C4 O68\n1.0\n11.085585 0.000000 0.000000\n0.007430 11.089581 0.000000\n0.008407 0.014958 11.123642\nNa Li Y Zr P C O\n12 4 6 6 12 4 68\ndirect\n0.185471 0.506137 0.673207 Na\n0.185165 0.479852 0.001281 Na\n0.510492 0.481876 0.674776 Na\n0.186148 0.155002 0.325934 Na\n0.186984 0.830414 0.347769 Na\n0.859169 0.154505 0.998971 Na\n0.510401 0.830364 0.326581 Na\n0.835745 0.832263 0.998868 Na\n0.509297 0.502746 0.997810 Na\n0.837307 0.155094 0.673657 Na\n0.856329 0.833343 0.672778 Na\n0.511098 0.155009 0.346442 Na\n0.041004 0.686531 0.142337 Li\n0.040440 0.300280 0.528979 Li\n0.654247 0.686963 0.530739 Li\n0.652734 0.296853 0.140052 Li\n0.848958 0.175760 0.336558 Y\n0.531264 0.493133 0.336414 Y\n0.848798 0.493060 0.018722 Y\n0.166972 0.493178 0.336867 Y\n0.849453 0.810573 0.336901 Y\n0.849217 0.494001 0.654882 Y\n0.572214 0.993048 0.837250 Zr\n0.348780 0.993522 0.607044 Zr\n0.348391 0.769880 0.836455 Zr\n0.122643 0.994925 0.836206 Zr\n0.349611 0.217825 0.836734 Zr\n0.350170 0.994042 0.066159 Zr\n0.363579 0.301875 0.145581 P\n0.038119 0.687229 0.851162 P\n0.658226 0.301793 0.851356 P\n0.658075 0.977717 0.527090 P\n0.363508 0.684164 0.528516 P\n0.658162 0.008068 0.146165 P\n0.040155 0.302869 0.820819 P\n0.657741 0.684370 0.821055 P\n0.040522 0.978037 0.146784 P\n0.332697 0.302589 0.526935 P\n0.040123 0.008746 0.527067 P\n0.332340 0.683280 0.145324 P\n0.966286 0.610217 0.454454 C\n0.966791 0.375202 0.218376 C\n0.730530 0.611213 0.217930 C\n0.730892 0.375183 0.455519 C\n0.205058 0.640397 0.189848 O\n0.688143 0.991945 0.661949 O\n0.968754 0.374711 0.917175 O\n0.683626 0.657772 0.313939 O\n0.346012 0.653049 0.010390 O\n0.683614 0.470874 0.502603 O\n0.683785 0.328423 0.359774 O\n0.683064 0.515948 0.170436 O\n0.522977 0.992730 0.495367 O\n0.349324 0.819420 0.496869 O\n0.688549 0.166417 0.836985 O\n0.687001 0.819888 0.836312 O\n0.968971 0.911243 0.456546 O\n0.490528 0.345444 0.189791 O\n0.490304 0.639884 0.484129 O\n0.428608 0.610468 0.216444 O\n0.428534 0.375061 0.455059 O\n0.522698 0.653194 0.837077 O\n0.174244 0.660508 0.836458 O\n0.349409 0.654403 0.663604 O\n0.010206 0.994072 0.012068 O\n0.009442 0.167557 0.836367 O\n0.004606 0.822171 0.838184 O\n0.347807 0.332762 0.661668 O\n0.175552 0.332794 0.835643 O\n0.349938 0.332061 0.010518 O\n0.871098 0.327941 0.171335 O\n0.013404 0.328715 0.314543 O\n0.701359 0.135245 0.189997 O\n0.730080 0.074515 0.456163 O\n0.522935 0.993042 0.177745 O\n0.175690 0.991982 0.178349 O\n0.349429 0.166651 0.177044 O\n0.014029 0.470893 0.171160 O\n0.826869 0.658041 0.171489 O\n0.701548 0.345442 0.978331 O\n0.731338 0.613021 0.916364 O\n0.995750 0.640596 0.977538 O\n0.013251 0.657015 0.358596 O\n0.013362 0.514286 0.501416 O\n0.870542 0.657580 0.501393 O\n0.729853 0.373140 0.754689 O\n0.522769 0.332436 0.836532 O\n0.969199 0.074858 0.218310 O\n0.730250 0.911236 0.216877 O\n0.969787 0.614922 0.752953 O\n0.701714 0.850483 0.483334 O\n0.265585 0.613229 0.458272 O\n0.996116 0.345982 0.693951 O\n0.701176 0.641527 0.693765 O\n0.996221 0.850775 0.189681 O\n0.205123 0.345396 0.483328 O\n0.175376 0.994462 0.495679 O\n0.688169 0.994198 0.011197 O\n0.995870 0.135585 0.483027 O\n0.348587 0.167662 0.495397 O\n0.348524 0.818187 0.176605 O\n0.827084 0.328219 0.502011 O\n0.009625 0.994826 0.662047 O\n0.265366 0.372699 0.215605 O\n0.236848 0.106340 0.722501 O\n0.461411 0.105936 0.950655 O\n0.461063 0.881449 0.722164 O\n0.236497 0.883166 0.950544 O\n0.459499 0.104430 0.723925 O\n0.237943 0.885083 0.725333 O\n0.458921 0.882315 0.949378 O\n0.237934 0.104066 0.948672 O\n",
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"formula_full": "Na12 Li4 Y6 Zr6 P12 C4 O68",
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},
{
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"created_at": "2022-09-04T14:43:56.163569Z",
"structure_string": "Zn2 H24 C4 S4 N8 Cl4 O8\n1.0\n14.472108 0.000000 0.000000\n0.000000 4.936248 0.000000\n0.000000 0.000000 9.391231\nZn H C S N Cl O\n2 24 4 4 8 4 8\ndirect\n0.000000 0.410019 0.337056 Zn\n0.500000 0.589981 0.837056 Zn\n0.630260 0.243921 0.268145 H\n0.369740 0.243921 0.268145 H\n0.869740 0.756079 0.768145 H\n0.130260 0.756079 0.768145 H\n0.587404 0.010400 0.401855 H\n0.412596 0.010400 0.401855 H\n0.912596 0.989600 0.901855 H\n0.087404 0.989600 0.901855 H\n0.669270 0.264650 0.451362 H\n0.330730 0.264650 0.451362 H\n0.830730 0.735350 0.951362 H\n0.169270 0.735350 0.951362 H\n0.833827 0.153530 0.193420 H\n0.166173 0.153530 0.193420 H\n0.666173 0.846470 0.693420 H\n0.333827 0.846470 0.693420 H\n0.833228 0.363033 0.437201 H\n0.166772 0.363033 0.437201 H\n0.666772 0.636967 0.937201 H\n0.333228 0.636967 0.937201 H\n0.892333 0.081999 0.480490 H\n0.107667 0.081999 0.480490 H\n0.607667 0.918001 0.980490 H\n0.392333 0.918001 0.980490 H\n0.646686 0.130273 0.365181 C\n0.353314 0.130273 0.365181 C\n0.853314 0.869727 0.865181 C\n0.146686 0.869727 0.865181 C\n0.735328 0.892236 0.327367 S\n0.264672 0.892236 0.327367 S\n0.764672 0.107764 0.827367 S\n0.235328 0.107764 0.827367 S\n0.833552 0.056076 0.289803 N\n0.166448 0.056076 0.289803 N\n0.666448 0.943924 0.789803 N\n0.333552 0.943924 0.789803 N\n0.876095 0.212898 0.398778 N\n0.123905 0.212898 0.398778 N\n0.623905 0.787102 0.898778 N\n0.376095 0.787102 0.898778 N\n0.000000 0.717784 0.516724 Cl\n0.500000 0.282216 0.016724 Cl\n0.000000 0.418859 0.100784 Cl\n0.500000 0.581141 0.600784 Cl\n0.713490 0.747105 0.198266 O\n0.286510 0.747105 0.198266 O\n0.786510 0.252895 0.698266 O\n0.213490 0.252895 0.698266 O\n0.753806 0.743028 0.457855 O\n0.246194 0.743028 0.457855 O\n0.746194 0.256972 0.957855 O\n0.253806 0.256972 0.957855 O\n",
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"formula_full": "Zn2 H24 C4 S4 N8 Cl4 O8",
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"spacegroup": 31
},
{
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{
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O\n0.297686 0.116160 0.579333 O\n0.797686 0.383840 0.420667 O\n0.702314 0.616160 0.920667 O\n0.202314 0.883840 0.079333 O\n",
"nsites": 328,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7887418798798134,
"density_atomic": 0.10352011691638087,
"volume": 3168.4662824032976,
"volume_molar": 5.817362788398344,
"formula_full": "Al8 Zn8 B40 H128 C32 N32 O80",
"formula_reduced": "AlZnB5H16C4(N2O5)2",
"formula_anonymous": "ABC4D4E5F10G16",
"energy": -2140.4298663,
"energy_per_atom": -6.5257008118902435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2073.9178663,
"band_gap": 4.4958,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.668000Z",
"spacegroup": 61
}
]
}