HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12134",
"results": [
{
"id": "mp-1233357",
"created_at": "2022-09-04T14:41:31.493643Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n7.698628 -0.182523 -1.319050\n-2.617505 7.110014 -0.287682\n0.393752 -0.060919 4.729526\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.000000 0.500000 Ca\n0.152376 0.668869 0.128047 Al\n0.847624 0.331131 0.871953 Al\n0.150283 0.494993 0.639860 H\n0.849717 0.505007 0.360140 H\n0.094662 0.834392 0.739860 H\n0.905338 0.165608 0.260140 H\n0.753658 0.784172 0.943317 Pb\n0.246342 0.215828 0.056683 Pb\n0.093609 0.480721 0.818925 O\n0.906391 0.519279 0.181076 O\n0.071024 0.844653 0.940870 O\n0.928976 0.155347 0.059130 O\n0.195973 0.832365 0.456915 F\n0.804027 0.167635 0.543086 F\n0.254734 0.530451 0.341840 F\n0.745266 0.469549 0.658160 F\n0.392172 0.816293 0.061649 F\n0.607828 0.183707 0.938351 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ca",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.4099215106613086,
"density_atomic": 0.07307962341016278,
"volume": 259.99039285358134,
"volume_molar": 8.240519694799815,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "CaAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -108.6273557,
"energy_per_atom": -5.7172292473684205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.1073557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.358000Z",
"spacegroup": 2
},
{
"id": "mp-1247811",
"created_at": "2022-09-04T14:41:30.415721Z",
"structure_string": "B4 H48 Pd2 C16 S8 F16\n1.0\n11.527755 0.808368 -0.786558\n0.857630 11.160398 -0.323628\n0.935018 -0.302822 11.477808\nB H Pd C S F\n4 48 2 16 8 16\ndirect\n0.204818 0.781866 0.808968 B\n0.347274 0.483845 0.652220 B\n0.726059 0.578779 0.197045 B\n0.678743 0.005098 0.197428 B\n0.206679 0.605088 0.142848 H\n0.909777 0.293302 0.135710 H\n0.142800 0.515126 0.344864 H\n0.073229 0.636686 0.064405 H\n0.029784 0.329643 0.470350 H\n0.172476 0.957305 0.642501 H\n0.251733 0.460773 0.660775 H\n0.464447 0.054807 0.005792 H\n0.379012 0.735776 0.975424 H\n0.281721 0.087195 0.676824 H\n0.557095 0.526387 0.830925 H\n0.364035 0.875265 0.064213 H\n0.515113 0.108591 0.518762 H\n0.402150 0.274086 0.036420 H\n0.555430 0.201101 0.880459 H\n0.376073 0.206771 0.270224 H\n0.210458 0.587788 0.986262 H\n0.397857 0.957097 0.405075 H\n0.574476 0.121334 0.536462 H\n0.795656 0.610564 0.134922 H\n0.675374 0.905043 0.700637 H\n0.372123 0.732245 0.130882 H\n0.611913 0.771271 0.913471 H\n0.420059 0.893808 0.422870 H\n0.558010 0.149845 0.724015 H\n0.548206 0.405331 0.286215 H\n0.700729 0.007633 0.420902 H\n0.449313 0.245755 0.074845 H\n0.486903 0.993039 0.979382 H\n0.580324 0.654929 0.276165 H\n0.951067 0.065964 0.330434 H\n0.952673 0.803271 0.648856 H\n0.946792 0.205278 0.047858 H\n0.060377 0.308634 0.706259 H\n0.036250 0.697068 0.850832 H\n0.628973 0.752543 0.973201 H\n0.940807 0.288046 0.819445 H\n0.750286 0.462844 0.471470 H\n0.760616 0.026027 0.418833 H\n0.285039 0.701844 0.813077 H\n0.674098 0.359637 0.919320 H\n0.372414 0.985882 0.787916 H\n0.523446 0.464195 0.020673 H\n0.795544 0.354431 0.329421 H\n0.780752 0.980302 0.175926 H\n0.172479 0.812804 0.714058 H\n0.976848 0.895057 0.252059 H\n0.009619 0.268773 0.464719 H\n0.966563 0.055795 0.037612 Pd\n0.474187 0.523334 0.488207 Pd\n0.167527 0.639056 0.062365 C\n0.010963 0.042658 0.191958 C\n0.455610 0.515358 0.675707 C\n0.338904 0.449924 0.399787 C\n0.341994 0.783525 0.055444 C\n0.134476 0.835575 0.915298 C\n0.350171 0.184617 0.358166 C\n0.549324 0.544107 0.738766 C\n0.589831 0.470548 0.338856 C\n0.769973 0.892538 0.712772 C\n0.955833 0.959849 0.834843 C\n0.591643 0.205127 0.792882 C\n0.630812 0.603792 0.685569 C\n0.634298 0.564198 0.271240 C\n0.026337 0.911402 0.922544 C\n0.012988 0.330756 0.788369 C\n0.185514 0.795705 0.058001 S\n0.320873 0.296477 0.450489 S\n0.210554 0.560464 0.426835 S\n0.687331 0.292724 0.766030 S\n0.621868 0.643338 0.545803 S\n0.705257 0.372785 0.410375 S\n0.806741 0.957077 0.838489 S\n0.847349 0.820645 0.598125 S\n0.201082 0.019288 0.601239 F\n0.072712 0.381930 0.873131 F\n0.987292 0.648473 0.809784 F\n0.119769 0.064384 0.212400 F\n0.357865 0.435355 0.278173 F\n0.335428 0.112121 0.734734 F\n0.389022 0.902766 0.809322 F\n0.445738 0.509595 0.020751 F\n0.651931 0.390321 0.002228 F\n0.626897 0.119897 0.203012 F\n0.612179 0.919210 0.210634 F\n0.720287 0.635513 0.749852 F\n0.999168 0.979415 0.723749 F\n0.889124 0.363516 0.190697 F\n0.974987 0.811078 0.266250 F\n0.927275 0.094538 0.411090 F\n",
"nsites": 94,
"nelements": 6,
"elements": [
"B",
"H",
"Pd",
"C",
"S",
"F"
],
"chemical_system": "B-C-F-H-Pd-S",
"density": 1.1895014139588966,
"density_atomic": 0.06369641711231368,
"volume": 1475.750195403504,
"volume_molar": 9.454441918422773,
"formula_full": "B4 H48 Pd2 C16 S8 F16",
"formula_reduced": "B2H24PdC8(SF2)4",
"formula_anonymous": "AB2C4D8E8F24",
"energy": -446.78434086,
"energy_per_atom": -4.753024902765957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.36834086,
"band_gap": 0.4173,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.415000Z",
"spacegroup": 1
},
{
"id": "mp-1221829",
"created_at": "2022-09-04T14:41:30.978011Z",
"structure_string": "Na22 Ca1 Fe6 P12 O48 F6\n1.0\n6.951342 -12.040077 0.000000\n6.951342 12.040077 0.000000\n0.000000 0.000000 6.918483\nNa Ca Fe P O F\n22 1 6 12 48 6\ndirect\n0.059972 0.250870 0.271816 Na\n0.749130 0.809102 0.271816 Na\n0.190898 0.940028 0.271816 Na\n0.938007 0.748521 0.728832 Na\n0.251479 0.189486 0.728832 Na\n0.810514 0.061993 0.728832 Na\n0.333333 0.666667 0.973772 Na\n0.666667 0.333333 0.037720 Na\n0.000000 0.000000 0.500163 Na\n0.871318 0.289883 0.983949 Na\n0.710117 0.581435 0.983949 Na\n0.418565 0.128682 0.983949 Na\n0.126580 0.709162 0.014833 Na\n0.290838 0.417418 0.014833 Na\n0.582582 0.873420 0.014833 Na\n0.333333 0.666667 0.510401 Na\n0.391486 0.897975 0.769279 Na\n0.102025 0.493512 0.769279 Na\n0.506488 0.608514 0.769279 Na\n0.611001 0.109821 0.234846 Na\n0.890179 0.501180 0.234846 Na\n0.498820 0.388999 0.234846 Na\n0.000000 0.000000 0.999467 Ca\n0.584034 0.875754 0.513854 Fe\n0.124246 0.708280 0.513854 Fe\n0.291720 0.415966 0.513854 Fe\n0.421659 0.130510 0.485873 Fe\n0.869490 0.291149 0.485873 Fe\n0.708851 0.578341 0.485873 Fe\n0.806388 0.058908 0.241150 P\n0.941092 0.747480 0.241150 P\n0.252520 0.193612 0.241150 P\n0.194540 0.941801 0.758636 P\n0.058199 0.252738 0.758636 P\n0.747262 0.805460 0.758636 P\n0.626252 0.117027 0.719479 P\n0.882973 0.509225 0.719479 P\n0.490775 0.373748 0.719479 P\n0.373332 0.882549 0.280032 P\n0.117451 0.490783 0.280032 P\n0.509217 0.626668 0.280032 P\n0.870717 0.994888 0.236050 O\n0.005112 0.875829 0.236050 O\n0.124171 0.129283 0.236050 O\n0.129214 0.004810 0.764645 O\n0.995190 0.124403 0.764645 O\n0.875597 0.870786 0.764645 O\n0.865380 0.151638 0.399628 O\n0.848362 0.713741 0.399628 O\n0.286259 0.134620 0.399628 O\n0.135033 0.848655 0.600209 O\n0.151345 0.286378 0.600209 O\n0.713622 0.864967 0.600209 O\n0.554319 0.120034 0.550368 O\n0.879966 0.434285 0.550368 O\n0.565715 0.445681 0.550368 O\n0.442229 0.873229 0.450269 O\n0.126771 0.569001 0.450269 O\n0.430999 0.557771 0.450269 O\n0.804331 0.108153 0.046079 O\n0.891847 0.696178 0.046079 O\n0.303822 0.195669 0.046079 O\n0.196690 0.891522 0.952888 O\n0.108478 0.305168 0.952888 O\n0.694832 0.803310 0.952888 O\n0.587666 0.138331 0.914145 O\n0.861669 0.449335 0.914145 O\n0.550665 0.412334 0.914145 O\n0.411708 0.859837 0.085924 O\n0.140163 0.551871 0.085924 O\n0.448129 0.588292 0.085924 O\n0.614449 0.997598 0.718113 O\n0.002402 0.616852 0.718113 O\n0.383148 0.385551 0.718113 O\n0.385278 0.000622 0.283431 O\n0.999378 0.384655 0.283431 O\n0.615345 0.614722 0.283431 O\n0.750557 0.204674 0.683955 O\n0.795326 0.545883 0.683955 O\n0.454117 0.249443 0.683955 O\n0.249741 0.791842 0.317562 O\n0.208158 0.457899 0.317562 O\n0.542101 0.750259 0.317562 O\n0.680369 0.981979 0.304924 O\n0.018021 0.698390 0.304924 O\n0.301610 0.319631 0.304924 O\n0.319747 0.018962 0.694049 O\n0.981038 0.300785 0.694049 O\n0.699215 0.680253 0.694049 O\n0.483175 0.764782 0.728181 F\n0.235218 0.718393 0.728181 F\n0.281607 0.516825 0.728181 F\n0.510428 0.229710 0.264461 F\n0.770290 0.280718 0.264461 F\n0.719282 0.489572 0.264461 F\n",
"nsites": 95,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "Ca-F-Fe-Na-O-P",
"density": 3.0606991374350003,
"density_atomic": 0.08203228541987627,
"volume": 1158.080620498983,
"volume_molar": 7.34118369270844,
"formula_full": "Na22 Ca1 Fe6 P12 O48 F6",
"formula_reduced": "Na22CaFe6P12(O8F)6",
"formula_anonymous": "AB6C6D12E22F48",
"energy": -641.69072313,
"energy_per_atom": -6.754639190842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -592.40672313,
"band_gap": 2.4256,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9972245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.128000Z",
"spacegroup": 143
},
{
"id": "mp-1232976",
"created_at": "2022-09-04T14:41:36.302867Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.060082 -5.736705 -0.112289\n-5.630161 0.056060 0.062802\n0.092068 -0.155838 -8.125614\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.442121 0.501775 0.689039 Sr\n0.977124 0.011057 0.261701 Sr\n0.729786 0.464828 0.888181 Li\n0.026848 0.984672 0.759656 Pr\n0.475003 0.477299 0.247658 Pr\n0.049275 0.499912 0.023804 Fe\n0.499807 0.003131 0.497097 Fe\n0.984129 0.510613 0.500639 Ru\n0.514117 0.992873 0.000380 Ru\n0.984649 0.408748 0.743957 O\n0.484276 0.081710 0.756807 O\n0.027694 0.575075 0.264892 O\n0.516943 0.903043 0.247634 O\n0.241965 0.257623 0.460252 O\n0.739372 0.267663 0.059768 O\n0.790843 0.780095 0.957931 O\n0.234675 0.770623 0.537080 O\n0.759201 0.780757 0.547838 O\n0.294650 0.727670 0.942035 O\n0.253819 0.214082 0.053291 O\n0.711797 0.286751 0.452030 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.1399052601035695,
"density_atomic": 0.08006470986041687,
"volume": 262.28784237913254,
"volume_molar": 7.521591935446807,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.43462702,
"energy_per_atom": -7.544506048571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.67862702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9972393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.180000Z",
"spacegroup": 1
},
{
"id": "mp-1216219",
"created_at": "2022-09-04T14:41:31.329110Z",
"structure_string": "Zn3 Cr1 H80 S8 N8 O56\n1.0\n9.612933 0.000000 0.000000\n-4.659365 11.822484 0.000000\n-2.445614 -5.907944 12.514727\nZn Cr H S N O\n3 1 80 8 8 56\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Cr\n0.517698 0.186436 0.078614 H\n0.017761 0.686483 0.078623 H\n0.560836 0.392111 0.578517 H\n0.060979 0.892154 0.578592 H\n0.982239 0.313517 0.921377 H\n0.482302 0.813564 0.921386 H\n0.939021 0.107846 0.421408 H\n0.439164 0.607889 0.421483 H\n0.702717 0.273212 0.169513 H\n0.202912 0.773187 0.169430 H\n0.466563 0.396359 0.669547 H\n0.966580 0.896314 0.669557 H\n0.797088 0.226813 0.830570 H\n0.297283 0.726788 0.830487 H\n0.033420 0.103686 0.330443 H\n0.533437 0.603641 0.330453 H\n0.676939 0.408651 0.410390 H\n0.182016 0.909006 0.412036 H\n0.730002 0.503052 0.912030 H\n0.230034 0.003072 0.912030 H\n0.817984 0.090994 0.587964 H\n0.323061 0.591349 0.589610 H\n0.769966 0.996928 0.087970 H\n0.269998 0.496948 0.087970 H\n0.757516 0.521135 0.378551 H\n0.263257 0.021201 0.380399 H\n0.617195 0.359191 0.880413 H\n0.117229 0.859247 0.880421 H\n0.736743 0.978799 0.619601 H\n0.242484 0.478865 0.621449 H\n0.882771 0.140753 0.119579 H\n0.382805 0.640809 0.119587 H\n0.576454 0.146915 0.178100 H\n0.076474 0.646891 0.178082 H\n0.601497 0.531293 0.678127 H\n0.101577 0.031264 0.678143 H\n0.923526 0.353109 0.821918 H\n0.423546 0.853085 0.821900 H\n0.898423 0.968736 0.321857 H\n0.398503 0.468707 0.321873 H\n0.911066 0.312470 0.559399 H\n0.411824 0.813231 0.559155 H\n0.647664 0.745925 0.059037 H\n0.147698 0.245895 0.059041 H\n0.588176 0.186769 0.440845 H\n0.088934 0.687530 0.440601 H\n0.852302 0.754105 0.940959 H\n0.352336 0.254075 0.940963 H\n0.614555 0.847646 0.401525 H\n0.115535 0.345913 0.400073 H\n0.287009 0.553934 0.901581 H\n0.786930 0.053887 0.901581 H\n0.884465 0.654087 0.599927 H\n0.385445 0.152354 0.598475 H\n0.213070 0.946113 0.098419 H\n0.712991 0.446066 0.098419 H\n0.544594 0.274495 0.207627 H\n0.044037 0.774182 0.207358 H\n0.663009 0.433168 0.707306 H\n0.163077 0.933133 0.707284 H\n0.955963 0.225818 0.792642 H\n0.455406 0.725505 0.792373 H\n0.836923 0.066867 0.292716 H\n0.336991 0.566832 0.292694 H\n0.479478 0.838198 0.311462 H\n0.979656 0.336297 0.309828 H\n0.332180 0.473400 0.811454 H\n0.832082 0.973232 0.811453 H\n0.020344 0.663703 0.690172 H\n0.520522 0.161802 0.688538 H\n0.167918 0.026768 0.188547 H\n0.667820 0.526600 0.188546 H\n0.899357 0.422655 0.645859 H\n0.399875 0.923080 0.645262 H\n0.245328 0.222159 0.145222 H\n0.745284 0.722165 0.145195 H\n0.600125 0.076920 0.354738 H\n0.100643 0.577345 0.354141 H\n0.254716 0.277835 0.854805 H\n0.754672 0.777841 0.854778 H\n0.490755 0.905199 0.132322 S\n0.990707 0.405229 0.132353 S\n0.141462 0.227027 0.632325 S\n0.641698 0.727280 0.632309 S\n0.009293 0.594771 0.867647 S\n0.509245 0.094801 0.867678 S\n0.358302 0.272720 0.367691 S\n0.858538 0.772973 0.367675 S\n0.584571 0.220726 0.158573 N\n0.084702 0.720781 0.158607 N\n0.573935 0.437912 0.658633 N\n0.073974 0.937897 0.658662 N\n0.915298 0.279219 0.841393 N\n0.415429 0.779274 0.841427 N\n0.926026 0.062103 0.341338 N\n0.426065 0.562088 0.341367 N\n0.008800 0.343663 0.383750 O\n0.508274 0.846034 0.385524 O\n0.877265 0.039465 0.885507 O\n0.377280 0.539368 0.885586 O\n0.491726 0.153966 0.614476 O\n0.991200 0.656337 0.616250 O\n0.622720 0.460632 0.114414 O\n0.122735 0.960535 0.114493 O\n0.365060 0.918740 0.068384 O\n0.865191 0.418876 0.068438 O\n0.703337 0.649452 0.568080 O\n0.203100 0.149307 0.568076 O\n0.134809 0.581124 0.931562 O\n0.634940 0.081260 0.931616 O\n0.796900 0.850693 0.431924 O\n0.296663 0.350548 0.431920 O\n0.763411 0.448120 0.385389 O\n0.273450 0.951406 0.391854 O\n0.618525 0.440447 0.891763 O\n0.118540 0.940492 0.891808 O\n0.726550 0.048594 0.608146 O\n0.236589 0.551880 0.614611 O\n0.881460 0.059508 0.108192 O\n0.381475 0.559553 0.108237 O\n0.888147 0.384557 0.569114 O\n0.386454 0.884006 0.568294 O\n0.681635 0.684160 0.068381 O\n0.181612 0.184130 0.068394 O\n0.613546 0.115994 0.431706 O\n0.111853 0.615443 0.430886 O\n0.818388 0.815870 0.931606 O\n0.318365 0.315840 0.931619 O\n0.605810 0.029362 0.224416 O\n0.105755 0.529456 0.224634 O\n0.118025 0.194726 0.724358 O\n0.618795 0.695153 0.724417 O\n0.894245 0.470544 0.775366 O\n0.394190 0.970638 0.775584 O\n0.381205 0.304847 0.275583 O\n0.881975 0.805274 0.275642 O\n0.420738 0.811465 0.175329 O\n0.920794 0.311475 0.175279 O\n0.254484 0.363462 0.675430 O\n0.754560 0.863908 0.675259 O\n0.079206 0.688525 0.824721 O\n0.579262 0.188535 0.824671 O\n0.245440 0.136092 0.324741 O\n0.745516 0.636538 0.324570 O\n0.581899 0.863966 0.064054 O\n0.081961 0.364147 0.064125 O\n0.982437 0.200426 0.564249 O\n0.483001 0.700588 0.563988 O\n0.918039 0.635853 0.935875 O\n0.418101 0.136034 0.935946 O\n0.516999 0.299412 0.436012 O\n0.017563 0.799574 0.435751 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"Zn",
"Cr",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-S-Zn",
"density": 1.8603189774526925,
"density_atomic": 0.10968280988853732,
"volume": 1422.2830374106159,
"volume_molar": 5.490505546055816,
"formula_full": "Zn3 Cr1 H80 S8 N8 O56",
"formula_reduced": "Zn3CrH80S8(NO7)8",
"formula_anonymous": "AB3C8D8E56F80",
"energy": -864.01267921,
"energy_per_atom": -5.538542815448718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -820.6536792099998,
"band_gap": 2.8637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.160000Z",
"spacegroup": 2
},
{
"id": "mp-1198429",
"created_at": "2022-09-04T14:41:33.203731Z",
"structure_string": "Na12 Mg6 B18 P12 H6 O76\n1.0\n5.933252 -10.276694 0.000000\n5.933252 10.276694 0.000000\n0.000000 0.000000 12.207213\nNa Mg B P H O\n12 6 18 12 6 76\ndirect\n0.287167 0.018185 0.822736 Na\n0.981815 0.268982 0.822736 Na\n0.731018 0.712833 0.822736 Na\n0.712833 0.981815 0.322736 Na\n0.018185 0.731018 0.322736 Na\n0.268982 0.287167 0.322736 Na\n0.666667 0.333333 0.176252 Na\n0.333333 0.666667 0.676252 Na\n0.333333 0.666667 0.163776 Na\n0.666667 0.333333 0.663776 Na\n0.000000 0.000000 0.078564 Na\n0.000000 0.000000 0.578564 Na\n0.499621 0.495665 0.077195 Mg\n0.504335 0.003956 0.077195 Mg\n0.996044 0.500379 0.077195 Mg\n0.500379 0.504335 0.577195 Mg\n0.495665 0.996044 0.577195 Mg\n0.003956 0.499621 0.577195 Mg\n0.296453 0.043681 0.225666 B\n0.956319 0.252772 0.225666 B\n0.747228 0.703547 0.225666 B\n0.703547 0.956319 0.725666 B\n0.043681 0.747228 0.725666 B\n0.252772 0.296453 0.725666 B\n0.407370 0.494574 0.829535 B\n0.505426 0.912796 0.829535 B\n0.087204 0.592630 0.829535 B\n0.592630 0.505426 0.329535 B\n0.494574 0.087204 0.329535 B\n0.912796 0.407370 0.329535 B\n0.039088 0.747632 0.927665 B\n0.252368 0.291456 0.927665 B\n0.708544 0.960912 0.927665 B\n0.960912 0.252368 0.427665 B\n0.747632 0.708544 0.427665 B\n0.291456 0.039088 0.427665 B\n0.803953 0.617774 0.037346 P\n0.382226 0.186179 0.037346 P\n0.813821 0.196047 0.037346 P\n0.196047 0.382226 0.537346 P\n0.617774 0.813821 0.537346 P\n0.186179 0.803953 0.537346 P\n0.188379 0.808042 0.112705 P\n0.191958 0.380338 0.112705 P\n0.619662 0.811621 0.112705 P\n0.811621 0.191958 0.612706 P\n0.808042 0.619662 0.612706 P\n0.380338 0.188379 0.612706 P\n0.337554 0.836839 0.907748 H\n0.163161 0.500715 0.907748 H\n0.499285 0.662446 0.907748 H\n0.662446 0.163161 0.407748 H\n0.836839 0.499285 0.407748 H\n0.500715 0.337554 0.407748 H\n0.834940 0.717953 0.134829 O\n0.282047 0.116986 0.134829 O\n0.883014 0.165060 0.134829 O\n0.165060 0.282047 0.634829 O\n0.717953 0.883014 0.634829 O\n0.116986 0.834940 0.634829 O\n0.669008 0.573107 0.990964 O\n0.426893 0.095901 0.990964 O\n0.904099 0.330992 0.990964 O\n0.330992 0.426893 0.490964 O\n0.573107 0.904099 0.490964 O\n0.095901 0.669008 0.490964 O\n0.899840 0.704364 0.943986 O\n0.295636 0.195476 0.943986 O\n0.804524 0.100160 0.943986 O\n0.100160 0.295636 0.443986 O\n0.704364 0.804524 0.443986 O\n0.195476 0.899840 0.443986 O\n0.202744 0.902246 0.208661 O\n0.097754 0.300498 0.208661 O\n0.699502 0.797256 0.208661 O\n0.797256 0.097754 0.708661 O\n0.902246 0.699502 0.708661 O\n0.300498 0.202744 0.708661 O\n0.830279 0.511231 0.075400 O\n0.488769 0.319048 0.075400 O\n0.680952 0.169721 0.075400 O\n0.169721 0.488769 0.575400 O\n0.511231 0.680952 0.575400 O\n0.319048 0.830279 0.575400 O\n0.105751 0.671790 0.161080 O\n0.328210 0.433961 0.161080 O\n0.566039 0.894249 0.161080 O\n0.894249 0.328210 0.661080 O\n0.671790 0.566039 0.661080 O\n0.433961 0.105751 0.661080 O\n0.320438 0.834007 0.069524 O\n0.165993 0.486431 0.069524 O\n0.513569 0.679562 0.069524 O\n0.679562 0.165993 0.569524 O\n0.834007 0.513569 0.569524 O\n0.486431 0.320438 0.569524 O\n0.629964 0.565406 0.228375 O\n0.434594 0.064557 0.228375 O\n0.935443 0.370036 0.228375 O\n0.370036 0.434594 0.728375 O\n0.565406 0.935443 0.728375 O\n0.064557 0.629964 0.728375 O\n0.084990 0.818458 0.826689 O\n0.181542 0.266532 0.826689 O\n0.733468 0.915010 0.826689 O\n0.915010 0.181542 0.326689 O\n0.818458 0.733468 0.326689 O\n0.266532 0.084990 0.326689 O\n0.368648 0.427375 0.927204 O\n0.572625 0.941272 0.927204 O\n0.058728 0.631352 0.927204 O\n0.631352 0.572625 0.427204 O\n0.427375 0.058728 0.427204 O\n0.941272 0.368648 0.427204 O\n0.371027 0.856627 0.831848 O\n0.143373 0.514399 0.831848 O\n0.485601 0.628973 0.831848 O\n0.628973 0.143373 0.331848 O\n0.856627 0.485601 0.331848 O\n0.514399 0.371027 0.331848 O\n0.113525 0.836412 0.019694 O\n0.163588 0.277113 0.019694 O\n0.722887 0.886475 0.019694 O\n0.886475 0.163588 0.519694 O\n0.836412 0.722887 0.519694 O\n0.277113 0.113525 0.519694 O\n0.333333 0.666667 0.364429 O\n0.666667 0.333333 0.864429 O\n0.000000 0.000000 0.289883 O\n0.000000 0.000000 0.789883 O\n",
"nsites": 130,
"nelements": 6,
"elements": [
"Na",
"Mg",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-Mg-Na-O-P",
"density": 2.4651715277447295,
"density_atomic": 0.08732741701484774,
"volume": 1488.6504656137593,
"volume_molar": 6.8960481895119985,
"formula_full": "Na12 Mg6 B18 P12 H6 O76",
"formula_reduced": "Na6Mg3B9P6H3O38",
"formula_anonymous": "A3B3C6D6E9F38",
"energy": -944.48627432,
"energy_per_atom": -7.265279033230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -892.27427432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3822067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.560000Z",
"spacegroup": 173
},
{
"id": "mp-684743",
"created_at": "2022-09-04T14:41:08.876027Z",
"structure_string": "Ga1 Ge5 H6 C4 N1 O12\n1.0\n4.652899 6.435495 0.000000\n-4.652899 6.435495 0.000000\n0.000000 6.358323 6.463376\nGa Ge H C N O\n1 5 6 4 1 12\ndirect\n0.750664 0.249336 0.500000 Ga\n0.748107 0.756088 0.754829 Ge\n0.507460 0.501093 0.744937 Ge\n0.498907 0.492540 0.255063 Ge\n0.248715 0.751285 0.500000 Ge\n0.243912 0.251893 0.245171 Ge\n0.811783 0.870322 0.323136 H\n0.654052 0.033088 0.190413 H\n0.228539 0.919011 0.095729 H\n0.966912 0.345948 0.809587 H\n0.129678 0.188217 0.676864 H\n0.080989 0.771461 0.904271 H\n0.034564 0.202811 0.814437 C\n0.797189 0.965436 0.185563 C\n0.174040 0.904548 0.017923 C\n0.095452 0.825960 0.982077 C\n0.972042 0.027958 0.000000 N\n0.004936 0.278020 0.272803 O\n0.721980 0.995064 0.727197 O\n0.716235 0.564844 0.003976 O\n0.719509 0.444638 0.562878 O\n0.566835 0.718242 0.719628 O\n0.555362 0.280491 0.437122 O\n0.281758 0.433165 0.280372 O\n0.435156 0.283765 0.996024 O\n0.418697 0.716146 0.283135 O\n0.288378 0.002705 0.423735 O\n0.283854 0.581303 0.716865 O\n0.997295 0.711622 0.576265 O\n",
"nsites": 29,
"nelements": 6,
"elements": [
"Ga",
"Ge",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-Ge-H-N-O",
"density": 2.973003645414805,
"density_atomic": 0.07492090215908231,
"volume": 387.0748905081686,
"volume_molar": 8.03799819069579,
"formula_full": "Ga1 Ge5 H6 C4 N1 O12",
"formula_reduced": "GaGe5H6C4NO12",
"formula_anonymous": "ABC4D5E6F12",
"energy": -183.21106543,
"energy_per_atom": -6.317622945862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.60606543,
"band_gap": 1.4324,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.662000Z",
"spacegroup": 5
},
{
"id": "mp-738680",
"created_at": "2022-09-04T14:41:08.608865Z",
"structure_string": "Zr4 H108 C32 N8 Cl20 O8\n1.0\n7.316827 0.000000 0.000000\n0.000000 14.713841 0.000000\n0.000000 0.000000 19.749574\nZr H C N Cl O\n4 108 32 8 20 8\ndirect\n0.724354 0.025763 0.351782 Zr\n0.775646 0.974237 0.851782 Zr\n0.224354 0.474237 0.648218 Zr\n0.275646 0.525763 0.148218 Zr\n0.942569 0.969803 0.468975 H\n0.557431 0.030197 0.968975 H\n0.442569 0.530197 0.531025 H\n0.057431 0.469803 0.031025 H\n0.791402 0.134930 0.101822 H\n0.708598 0.865070 0.601822 H\n0.291402 0.365070 0.898178 H\n0.208598 0.634930 0.398178 H\n0.442439 0.434687 0.404618 H\n0.057561 0.565313 0.904618 H\n0.942439 0.065313 0.595382 H\n0.557561 0.934687 0.095382 H\n0.066807 0.070890 0.138680 H\n0.433193 0.929110 0.638680 H\n0.566807 0.429110 0.861320 H\n0.933193 0.570890 0.361320 H\n0.192962 0.167342 0.107693 H\n0.307038 0.832658 0.607693 H\n0.692962 0.332658 0.892307 H\n0.807038 0.667342 0.392307 H\n0.078062 0.092525 0.049585 H\n0.421938 0.907475 0.549585 H\n0.578062 0.407475 0.950415 H\n0.921938 0.592525 0.450415 H\n0.947172 0.186120 0.211372 H\n0.552828 0.813880 0.711372 H\n0.447172 0.313880 0.788628 H\n0.052828 0.686120 0.288628 H\n0.751628 0.247670 0.180626 H\n0.748372 0.752330 0.680626 H\n0.251628 0.252330 0.819374 H\n0.248372 0.747670 0.319374 H\n0.979029 0.291661 0.167253 H\n0.520971 0.708339 0.667253 H\n0.479029 0.208339 0.832747 H\n0.020971 0.791661 0.332747 H\n0.754428 0.280618 0.052427 H\n0.745572 0.719382 0.552427 H\n0.254428 0.219382 0.947573 H\n0.245572 0.780618 0.447573 H\n0.882775 0.204116 0.999188 H\n0.617225 0.795884 0.499188 H\n0.382775 0.295884 0.000812 H\n0.117225 0.704116 0.500812 H\n0.998099 0.291468 0.046595 H\n0.501901 0.708532 0.546595 H\n0.498099 0.208532 0.953405 H\n0.001901 0.791468 0.453405 H\n0.188723 0.944773 0.361583 H\n0.311277 0.055227 0.861583 H\n0.688723 0.555227 0.638417 H\n0.811277 0.444773 0.138417 H\n0.232970 0.960172 0.450253 H\n0.267030 0.039828 0.950253 H\n0.732970 0.539828 0.549747 H\n0.767030 0.460172 0.049747 H\n0.197719 0.056578 0.396726 H\n0.302281 0.943422 0.896726 H\n0.697719 0.443422 0.603274 H\n0.802281 0.556578 0.103274 H\n0.252199 0.076410 0.272369 H\n0.247801 0.923590 0.772369 H\n0.752199 0.423590 0.727631 H\n0.747801 0.576410 0.227631 H\n0.413252 0.096397 0.204942 H\n0.086748 0.903603 0.704942 H\n0.913252 0.403603 0.795058 H\n0.586748 0.596397 0.295058 H\n0.372821 0.182029 0.267453 H\n0.127179 0.817971 0.767453 H\n0.872821 0.317971 0.732547 H\n0.627179 0.682029 0.232547 H\n0.224237 0.339975 0.344476 H\n0.275763 0.660025 0.844476 H\n0.724237 0.160025 0.655524 H\n0.775763 0.839975 0.155524 H\n0.226864 0.319226 0.434028 H\n0.273136 0.680774 0.934028 H\n0.726864 0.180774 0.565972 H\n0.773136 0.819226 0.065972 H\n0.339749 0.241609 0.377618 H\n0.160251 0.758391 0.877618 H\n0.839749 0.258391 0.622382 H\n0.660251 0.741609 0.122382 H\n0.692832 0.418552 0.334222 H\n0.807168 0.581448 0.834222 H\n0.192832 0.081448 0.665778 H\n0.307168 0.918552 0.165778 H\n0.489583 0.390075 0.287782 H\n0.010417 0.609925 0.787782 H\n0.989583 0.109925 0.712218 H\n0.510417 0.890075 0.212218 H\n0.639249 0.301375 0.318812 H\n0.860751 0.698625 0.818812 H\n0.139249 0.198625 0.681188 H\n0.360751 0.801375 0.181188 H\n0.722144 0.367670 0.450291 H\n0.777856 0.632330 0.950291 H\n0.222144 0.132330 0.549709 H\n0.277856 0.867670 0.049709 H\n0.609139 0.259207 0.445562 H\n0.890861 0.740793 0.945562 H\n0.109139 0.240793 0.554438 H\n0.390861 0.759207 0.054438 H\n0.516938 0.347824 0.498403 H\n0.983062 0.652176 0.998403 H\n0.016938 0.152176 0.501597 H\n0.483062 0.847824 0.001597 H\n0.073053 0.123905 0.099772 C\n0.426947 0.876095 0.599772 C\n0.573053 0.376095 0.900228 C\n0.926947 0.623905 0.400228 C\n0.894849 0.230028 0.170933 C\n0.605151 0.769972 0.670933 C\n0.394849 0.269972 0.829067 C\n0.105151 0.730028 0.329067 C\n0.883479 0.243599 0.046381 C\n0.616521 0.756401 0.546381 C\n0.383479 0.256401 0.953619 C\n0.116521 0.743599 0.453619 C\n0.157712 0.985880 0.406359 C\n0.342288 0.014120 0.906359 C\n0.657712 0.514120 0.593641 C\n0.842288 0.485880 0.093641 C\n0.383730 0.108094 0.258915 C\n0.116270 0.891906 0.758915 C\n0.883730 0.391906 0.741085 C\n0.616270 0.608094 0.241085 C\n0.304227 0.312962 0.386808 C\n0.195773 0.687038 0.886808 C\n0.804227 0.187038 0.613192 C\n0.695773 0.812962 0.113192 C\n0.581782 0.369066 0.328640 C\n0.918218 0.630934 0.828640 C\n0.081782 0.130934 0.671360 C\n0.418218 0.869066 0.171360 C\n0.589615 0.332907 0.451146 C\n0.910385 0.667093 0.951146 C\n0.089615 0.167093 0.548854 C\n0.410385 0.832907 0.048854 C\n0.903953 0.180063 0.104918 N\n0.596047 0.819937 0.604918 N\n0.403953 0.319937 0.895082 N\n0.096047 0.680063 0.395082 N\n0.476666 0.366202 0.393285 N\n0.023334 0.633798 0.893285 N\n0.976666 0.133798 0.606715 N\n0.523334 0.866202 0.106715 N\n0.899968 0.173474 0.351681 Cl\n0.600032 0.826526 0.851681 Cl\n0.399968 0.326526 0.648319 Cl\n0.100032 0.673474 0.148319 Cl\n0.600561 0.866103 0.367058 Cl\n0.899439 0.133897 0.867058 Cl\n0.100561 0.633897 0.632942 Cl\n0.399439 0.366103 0.132942 Cl\n0.911060 0.967616 0.253895 Cl\n0.588940 0.032384 0.753895 Cl\n0.411060 0.532384 0.746105 Cl\n0.088940 0.467616 0.246105 Cl\n0.593575 0.066585 0.465650 Cl\n0.906425 0.933415 0.965650 Cl\n0.093575 0.433415 0.534350 Cl\n0.406425 0.566585 0.034350 Cl\n0.948575 0.932262 0.572347 Cl\n0.551425 0.067738 0.072347 Cl\n0.448575 0.567738 0.427653 Cl\n0.051425 0.432262 0.927653 Cl\n0.525153 0.071377 0.298247 O\n0.974847 0.928623 0.798247 O\n0.025153 0.428623 0.701753 O\n0.474847 0.571377 0.201753 O\n0.963905 0.980552 0.419756 O\n0.536095 0.019448 0.919756 O\n0.463905 0.519448 0.580244 O\n0.036095 0.480552 0.080244 O\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Zr",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Zr",
"density": 1.4113992165959828,
"density_atomic": 0.08465759516662649,
"volume": 2126.2120621985155,
"volume_molar": 7.113526846760742,
"formula_full": "Zr4 H108 C32 N8 Cl20 O8",
"formula_reduced": "ZrH27C8N2Cl5O2",
"formula_anonymous": "AB2C2D5E8F27",
"energy": -948.69481783,
"energy_per_atom": -5.270526765722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -928.03081783,
"band_gap": 3.926,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.577000Z",
"spacegroup": 19
},
{
"id": "mp-693763",
"created_at": "2022-09-04T14:41:12.019088Z",
"structure_string": "Al8 P8 H34 N7 O36 F5\n1.0\n9.456722 0.000000 0.000000\n0.025427 9.669679 0.000000\n0.008425 0.013008 9.955603\nAl P H N O F\n8 8 34 7 36 5\ndirect\n0.100612 0.257873 0.359646 Al\n0.155196 0.477033 0.822733 Al\n0.347531 0.523819 0.324720 Al\n0.397261 0.736773 0.859018 Al\n0.603593 0.238373 0.639960 Al\n0.654040 0.022435 0.175903 Al\n0.845600 0.975269 0.674625 Al\n0.897453 0.762213 0.139433 Al\n0.076519 0.791224 0.854215 P\n0.079617 0.485107 0.140773 P\n0.417361 0.514984 0.638465 P\n0.422428 0.209230 0.358269 P\n0.577634 0.708657 0.142578 P\n0.578668 0.016132 0.861484 P\n0.921877 0.982468 0.361666 P\n0.923623 0.293524 0.642326 P\n0.012148 0.098259 0.066454 H\n0.047435 0.238068 0.968211 H\n0.050719 0.629609 0.597680 H\n0.119728 0.703374 0.458603 H\n0.146121 0.036370 0.692796 H\n0.177627 0.980228 0.224139 H\n0.235047 0.890777 0.086013 H\n0.240399 0.175090 0.743258 H\n0.258082 0.825469 0.242543 H\n0.265301 0.109862 0.586805 H\n0.291579 0.564108 0.008623 H\n0.321982 0.019921 0.724758 H\n0.353803 0.964159 0.192643 H\n0.385212 0.291764 0.958723 H\n0.442519 0.387195 0.089357 H\n0.454750 0.760636 0.471099 H\n0.488086 0.901634 0.567385 H\n0.512211 0.401578 0.932642 H\n0.547317 0.261497 0.030883 H\n0.557545 0.886607 0.410556 H\n0.616598 0.792651 0.542493 H\n0.646151 0.464429 0.307696 H\n0.677889 0.520952 0.774374 H\n0.707822 0.063097 0.492939 H\n0.734507 0.609964 0.912305 H\n0.740414 0.324947 0.257018 H\n0.759319 0.675844 0.755141 H\n0.764947 0.390521 0.414043 H\n0.791696 0.937597 0.991536 H\n0.821373 0.479939 0.275623 H\n0.853269 0.535268 0.806222 H\n0.885098 0.208634 0.040464 H\n0.942881 0.113098 0.909590 H\n0.993547 0.599004 0.438506 H\n0.244119 0.084831 0.685387 N\n0.255903 0.915449 0.184827 N\n0.473040 0.335539 0.004316 N\n0.527969 0.835408 0.496097 N\n0.743834 0.415157 0.315164 N\n0.755862 0.585117 0.813758 N\n0.973091 0.164699 0.994989 N\n0.002687 0.906727 0.775513 O\n0.011695 0.772426 0.995147 O\n0.023216 0.090441 0.296374 O\n0.030955 0.666265 0.503177 O\n0.047862 0.342361 0.206673 O\n0.051609 0.472073 0.989409 O\n0.071741 0.654397 0.772859 O\n0.233093 0.837119 0.877850 O\n0.236913 0.526661 0.164754 O\n0.262575 0.476713 0.666066 O\n0.265412 0.164923 0.381978 O\n0.304711 0.570977 0.910000 O\n0.426968 0.348590 0.282997 O\n0.445335 0.529918 0.486656 O\n0.452650 0.658158 0.703677 O\n0.477016 0.908547 0.798203 O\n0.488332 0.220675 0.498364 O\n0.494448 0.096356 0.274043 O\n0.502242 0.597492 0.226708 O\n0.512945 0.720716 0.001305 O\n0.521911 0.407942 0.700114 O\n0.547017 0.158788 0.795147 O\n0.549889 0.030082 0.012823 O\n0.570804 0.847695 0.217788 O\n0.694282 0.070648 0.591397 O\n0.734093 0.661016 0.121995 O\n0.736480 0.977150 0.838138 O\n0.764303 0.022925 0.336258 O\n0.766707 0.339031 0.618889 O\n0.806220 0.929077 0.090237 O\n0.930064 0.153623 0.715572 O\n0.950586 0.973445 0.512443 O\n0.954847 0.840941 0.294483 O\n0.978258 0.591667 0.207362 O\n0.990241 0.286159 0.500825 O\n0.994992 0.406001 0.727398 O\n0.195616 0.427606 0.400859 F\n0.217610 0.299086 0.864864 F\n0.266338 0.696931 0.370433 F\n0.717805 0.200101 0.137480 F\n0.773582 0.802087 0.641273 F\n",
"nsites": 98,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "Al-F-H-N-O-P",
"density": 2.3109010968501162,
"density_atomic": 0.10764796551311076,
"volume": 910.374845756507,
"volume_molar": 5.594291291335688,
"formula_full": "Al8 P8 H34 N7 O36 F5",
"formula_reduced": "Al8P8H34N7O36F5",
"formula_anonymous": "A5B7C8D8E34F36",
"energy": -634.27551706,
"energy_per_atom": -6.472199153673469,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -604.70651706,
"band_gap": 4.8724,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.358000Z",
"spacegroup": 1
},
{
"id": "mp-776591",
"created_at": "2022-09-04T14:41:08.435536Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.488617 0.000000 0.000000\n-2.547012 6.981971 0.000000\n-0.371794 -1.504200 14.265790\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.256048 0.861944 0.695257 Li\n0.068225 0.465956 0.640715 Li\n0.407819 0.796846 0.974983 Li\n0.593851 0.202624 0.025904 Li\n0.932701 0.538317 0.357767 Li\n0.743236 0.132748 0.305797 Li\n0.335808 0.335428 0.835490 Mn\n0.666757 0.667543 0.667204 Mn\n0.668324 0.667265 0.166145 Mn\n0.334019 0.334194 0.331994 V\n0.994337 0.996795 0.499125 V\n0.001454 0.999051 0.000010 V\n0.013761 0.379104 0.145640 P\n0.320042 0.953629 0.186963 P\n0.348497 0.714940 0.480907 P\n0.640511 0.284691 0.518465 P\n0.681918 0.047810 0.812881 P\n0.992370 0.618723 0.854624 P\n0.052504 0.987548 0.325229 H\n0.278018 0.347635 0.007401 H\n0.390411 0.324811 0.661310 H\n0.616690 0.682550 0.338562 H\n0.722395 0.651754 0.992336 H\n0.943037 0.009134 0.675981 H\n0.093129 0.830530 0.902271 O\n0.059698 0.841219 0.225066 O\n0.137659 0.796243 0.447687 O\n0.211587 0.542771 0.885839 O\n0.297810 0.958389 0.078313 O\n0.036055 0.373437 0.254404 O\n0.351138 0.708349 0.587882 O\n0.249794 0.506036 0.430901 O\n0.054609 0.096966 0.371834 O\n0.274408 0.491689 0.107847 O\n0.280584 0.238223 0.961298 O\n0.576745 0.835540 0.766048 O\n0.541370 0.878278 0.214371 O\n0.388818 0.434348 0.706552 O\n0.619562 0.826432 0.447342 O\n0.371246 0.172760 0.552241 O\n0.617644 0.573460 0.292972 O\n0.461079 0.125247 0.786831 O\n0.423117 0.165502 0.233289 O\n0.721296 0.761005 0.039060 O\n0.729663 0.507918 0.892343 O\n0.942807 0.898834 0.629698 O\n0.744266 0.494632 0.567070 O\n0.629776 0.291785 0.409782 O\n0.979621 0.623028 0.747242 O\n0.705811 0.043167 0.921634 O\n0.792420 0.454500 0.118885 O\n0.852041 0.201627 0.547496 O\n0.942372 0.159415 0.774335 O\n0.911140 0.167628 0.098779 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.132110198347163,
"density_atomic": 0.09877725796907867,
"volume": 546.6845416675184,
"volume_molar": 6.09668752081089,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -396.84982422,
"energy_per_atom": -7.349070818888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.13582422,
"band_gap": 0.2444999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0008022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.300000Z",
"spacegroup": 1
},
{
"id": "mp-698354",
"created_at": "2022-09-04T14:41:05.204357Z",
"structure_string": "P6 H36 Os2 C12 S12 O12\n1.0\n5.692451 7.178258 0.000000\n-5.692451 7.178258 0.000000\n0.000000 1.674000 13.067111\nP H Os C S O\n6 36 2 12 12 12\ndirect\n0.648694 0.709834 0.649234 P\n0.290166 0.351306 0.850766 P\n0.351306 0.290166 0.350766 P\n0.709834 0.648694 0.149234 P\n0.066083 0.933917 0.750000 P\n0.933917 0.066083 0.250000 P\n0.696244 0.080452 0.658787 H\n0.919548 0.303756 0.841213 H\n0.303756 0.919548 0.341213 H\n0.080452 0.696244 0.158787 H\n0.596998 0.981698 0.756805 H\n0.018302 0.403002 0.743195 H\n0.403002 0.018302 0.243195 H\n0.981698 0.596998 0.256805 H\n0.524354 0.033094 0.632889 H\n0.966906 0.475646 0.867111 H\n0.475646 0.966906 0.367111 H\n0.033094 0.524354 0.132889 H\n0.889805 0.408583 0.526819 H\n0.591417 0.110195 0.973181 H\n0.110195 0.591417 0.473181 H\n0.408583 0.889805 0.026819 H\n0.689671 0.459192 0.521655 H\n0.540808 0.310329 0.978345 H\n0.310329 0.540808 0.478345 H\n0.459192 0.689671 0.021655 H\n0.769201 0.389402 0.641651 H\n0.610598 0.230799 0.858349 H\n0.230799 0.610598 0.358349 H\n0.389402 0.769201 0.141651 H\n0.071728 0.202744 0.539015 H\n0.797256 0.928272 0.960985 H\n0.928272 0.797256 0.460985 H\n0.202744 0.071728 0.039015 H\n0.144029 0.004460 0.535075 H\n0.995540 0.855971 0.964925 H\n0.855971 0.995540 0.464925 H\n0.004460 0.144029 0.035075 H\n0.231182 0.112610 0.608403 H\n0.887390 0.768818 0.891597 H\n0.768818 0.887390 0.391597 H\n0.112610 0.231182 0.108403 H\n0.336645 0.663355 0.750000 Os\n0.663355 0.336645 0.250000 Os\n0.626562 0.997124 0.674262 C\n0.002876 0.373438 0.825738 C\n0.373438 0.002876 0.325738 C\n0.997124 0.626562 0.174262 C\n0.782955 0.456223 0.568712 C\n0.543777 0.217045 0.931288 C\n0.217045 0.543777 0.431288 C\n0.456223 0.782955 0.068712 C\n0.124614 0.100036 0.582618 C\n0.899964 0.875386 0.917382 C\n0.875386 0.899964 0.417382 C\n0.100036 0.124614 0.082618 C\n0.601198 0.629997 0.793117 S\n0.370003 0.398802 0.706883 S\n0.398802 0.370003 0.206883 S\n0.629997 0.601198 0.293117 S\n0.451583 0.732353 0.585259 S\n0.267647 0.548417 0.914741 S\n0.548417 0.267647 0.414741 S\n0.732353 0.451583 0.085259 S\n0.268141 0.908119 0.809002 S\n0.091881 0.731859 0.690998 S\n0.731859 0.091881 0.190998 S\n0.908119 0.268141 0.309002 S\n0.716845 0.858141 0.637123 O\n0.141859 0.283155 0.862877 O\n0.283155 0.141859 0.362877 O\n0.858141 0.716845 0.137123 O\n0.789357 0.608074 0.587451 O\n0.391926 0.210643 0.912549 O\n0.210643 0.391926 0.412549 O\n0.608074 0.789357 0.087451 O\n0.020514 0.078642 0.670751 O\n0.921358 0.979486 0.829249 O\n0.979486 0.921358 0.329249 O\n0.078642 0.020514 0.170751 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"P",
"H",
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-Os-P-S",
"density": 2.0579825777745655,
"density_atomic": 0.07491383782327109,
"volume": 1067.8934937057645,
"volume_molar": 8.038756169730359,
"formula_full": "P6 H36 Os2 C12 S12 O12",
"formula_reduced": "P3H18OsC6(SO)6",
"formula_anonymous": "AB3C6D6E6F18",
"energy": -447.72838134,
"energy_per_atom": -5.59660476675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.44838134,
"band_gap": 0.2296,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.603000Z",
"spacegroup": 15
},
{
"id": "mp-23830",
"created_at": "2022-09-04T14:41:08.795052Z",
"structure_string": "Cr1 H36 C12 S6 Cl3 O6\n1.0\n7.940861 -5.372628 0.000000\n7.940861 5.372628 0.000000\n4.305848 0.000000 8.566333\nCr H C S Cl O\n1 36 12 6 3 6\ndirect\n0.500000 0.500000 0.500000 Cr\n0.199011 0.402542 0.925496 H\n0.925496 0.199011 0.402542 H\n0.402542 0.925496 0.199011 H\n0.800989 0.597458 0.074504 H\n0.074504 0.800989 0.597458 H\n0.597458 0.074504 0.800989 H\n0.073216 0.288794 0.955190 H\n0.955190 0.073216 0.288794 H\n0.288794 0.955190 0.073216 H\n0.926784 0.711206 0.044810 H\n0.044810 0.926784 0.711206 H\n0.711206 0.044810 0.926784 H\n0.027605 0.494509 0.849400 H\n0.849400 0.027605 0.494509 H\n0.494509 0.849400 0.027605 H\n0.359134 0.009573 0.566712 H\n0.972395 0.505491 0.150600 H\n0.505491 0.150600 0.972395 H\n0.990427 0.433288 0.640866 H\n0.640866 0.990427 0.433288 H\n0.433288 0.640866 0.990427 H\n0.009573 0.566712 0.359134 H\n0.698180 0.475308 0.865495 H\n0.475308 0.865495 0.698180 H\n0.865495 0.698180 0.475308 H\n0.301820 0.524692 0.134505 H\n0.524692 0.134505 0.301820 H\n0.134505 0.301820 0.524692 H\n0.775703 0.270585 0.958074 H\n0.270585 0.958074 0.775703 H\n0.958074 0.775703 0.270585 H\n0.224297 0.729415 0.041926 H\n0.729415 0.041926 0.224297 H\n0.041926 0.224297 0.729415 H\n0.566712 0.359134 0.009573 H\n0.150600 0.972395 0.505491 H\n0.083652 0.323608 0.641028 C\n0.641028 0.083652 0.323608 C\n0.323608 0.641028 0.083652 C\n0.916348 0.676392 0.358972 C\n0.612465 0.124119 0.879060 C\n0.124119 0.879060 0.612465 C\n0.879060 0.612465 0.124119 C\n0.387535 0.875881 0.120940 C\n0.875881 0.120940 0.387535 C\n0.120940 0.387535 0.875881 C\n0.358972 0.916348 0.676392 C\n0.676392 0.358972 0.916348 C\n0.235762 0.333693 0.698792 S\n0.698792 0.235762 0.333693 S\n0.333693 0.698792 0.235762 S\n0.764238 0.666307 0.301208 S\n0.301208 0.764238 0.666307 S\n0.666307 0.301208 0.764238 S\n0.253424 0.253424 0.253424 Cl\n0.746576 0.746576 0.746576 Cl\n0.000000 0.000000 0.000000 Cl\n0.279341 0.485287 0.581893 O\n0.581893 0.279341 0.485287 O\n0.485287 0.581893 0.279341 O\n0.720659 0.514713 0.418107 O\n0.418107 0.720659 0.514713 O\n0.514713 0.418107 0.720659 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Cr",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cr-H-O-S",
"density": 1.4247713888040257,
"density_atomic": 0.08755897328763569,
"volume": 730.9359349127672,
"volume_molar": 6.877811072792004,
"formula_full": "Cr1 H36 C12 S6 Cl3 O6",
"formula_reduced": "CrH36C12S6(ClO2)3",
"formula_anonymous": "AB3C6D6E12F36",
"energy": -330.87640723000004,
"energy_per_atom": -5.169943862968751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.91340723,
"band_gap": 2.6428,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9990303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.561000Z",
"spacegroup": 148
}
]
}