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=energy_uncorrected&page=155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=153",
"results": [
{
"id": "mp-1076118",
"created_at": "2022-09-04T14:43:41.413272Z",
"structure_string": "Sr24 Ca8 Co28 Cu4 O80\n1.0\n-0.054728 -0.005970 10.845786\n11.143345 0.011352 -0.056981\n-5.528526 15.791420 -5.401143\nSr Ca Co Cu O\n24 8 28 4 80\ndirect\n0.307289 0.060336 0.610662 Sr\n0.312319 0.557871 0.613380 Sr\n0.809374 0.064778 0.612654 Sr\n0.807489 0.561437 0.613148 Sr\n0.195871 0.435677 0.388094 Sr\n0.197597 0.442383 0.889966 Sr\n0.195679 0.936114 0.385936 Sr\n0.695560 0.440807 0.387415 Sr\n0.694403 0.442980 0.888624 Sr\n0.695349 0.935987 0.386225 Sr\n0.698162 0.937401 0.890356 Sr\n0.057013 0.294284 0.112424 Sr\n0.059923 0.300612 0.612303 Sr\n0.060744 0.800300 0.612427 Sr\n0.556077 0.306653 0.612442 Sr\n0.553538 0.800867 0.110500 Sr\n0.559782 0.797049 0.609856 Sr\n0.441862 0.200578 0.385370 Sr\n0.448045 0.204014 0.890505 Sr\n0.445636 0.696242 0.385001 Sr\n0.442149 0.695779 0.887500 Sr\n0.943569 0.200389 0.384868 Sr\n0.944018 0.201352 0.890630 Sr\n0.946640 0.694994 0.384812 Sr\n0.303865 0.060495 0.107882 Ca\n0.302661 0.568982 0.107156 Ca\n0.801940 0.063695 0.107680 Ca\n0.798869 0.567191 0.108030 Ca\n0.199815 0.932323 0.897107 Ca\n0.058619 0.792558 0.107958 Ca\n0.555341 0.290942 0.109034 Ca\n0.958657 0.708816 0.895315 Ca\n0.008110 0.000238 0.005000 Co\n0.001205 0.996896 0.494664 Co\n0.009941 0.505864 0.008797 Co\n0.006351 0.504514 0.508059 Co\n0.502366 0.999067 0.999079 Co\n0.503343 0.000856 0.498512 Co\n0.505193 0.503444 0.005373 Co\n0.504474 0.501586 0.501978 Co\n0.259043 0.252475 0.006970 Co\n0.253152 0.250502 0.502775 Co\n0.253092 0.751073 0.001278 Co\n0.255804 0.750440 0.503087 Co\n0.758366 0.256474 0.011285 Co\n0.749842 0.249283 0.495844 Co\n0.756679 0.749933 0.999538 Co\n0.755188 0.750558 0.500660 Co\n0.105303 0.085790 0.243121 Co\n0.113788 0.088904 0.755559 Co\n0.106854 0.592937 0.244749 Co\n0.607286 0.095550 0.245804 Co\n0.609999 0.091023 0.749704 Co\n0.605912 0.587778 0.242760 Co\n0.359084 0.405346 0.244476 Co\n0.354194 0.904182 0.245456 Co\n0.852490 0.404192 0.243804 Co\n0.867653 0.411315 0.754504 Co\n0.860184 0.905499 0.245997 Co\n0.865816 0.902709 0.753368 Co\n0.107817 0.599763 0.753543 Cu\n0.623022 0.604011 0.752796 Cu\n0.362254 0.402648 0.752131 Cu\n0.357926 0.904461 0.753423 Cu\n0.119537 0.116557 0.494745 O\n0.134058 0.126216 0.992919 O\n0.120763 0.615081 0.494597 O\n0.122599 0.628490 0.991295 O\n0.619973 0.120139 0.493940 O\n0.632358 0.133964 0.995571 O\n0.625350 0.623057 0.492209 O\n0.632316 0.633158 0.996925 O\n0.128390 0.387574 0.011811 O\n0.130112 0.369960 0.503663 O\n0.134414 0.882281 0.013799 O\n0.132861 0.872054 0.504353 O\n0.632465 0.385126 0.015749 O\n0.630627 0.373657 0.504539 O\n0.631587 0.891063 0.011195 O\n0.636040 0.875745 0.505647 O\n0.369255 0.123931 0.492929 O\n0.381874 0.115599 0.995037 O\n0.372371 0.623700 0.493574 O\n0.374069 0.619099 0.996532 O\n0.870638 0.124994 0.494115 O\n0.875926 0.115362 0.994050 O\n0.873356 0.627086 0.492762 O\n0.882125 0.613654 0.996651 O\n0.378600 0.376117 0.014067 O\n0.377414 0.377166 0.503389 O\n0.377426 0.882786 0.012082 O\n0.385703 0.882580 0.503397 O\n0.876041 0.378129 0.013624 O\n0.880504 0.382013 0.502227 O\n0.882627 0.873757 0.012873 O\n0.884462 0.883285 0.503450 O\n0.092225 0.091439 0.138742 O\n0.088285 0.090369 0.648352 O\n0.092950 0.601543 0.139255 O\n0.068878 0.581486 0.636114 O\n0.590760 0.101881 0.141020 O\n0.583110 0.095755 0.642775 O\n0.589570 0.596060 0.138544 O\n0.577433 0.586331 0.637104 O\n0.437022 0.410537 0.352970 O\n0.438974 0.415706 0.866581 O\n0.435706 0.911759 0.355411 O\n0.442927 0.909424 0.866871 O\n0.933448 0.409185 0.351291 O\n0.939057 0.405028 0.859168 O\n0.939071 0.910911 0.356692 O\n0.948706 0.899090 0.860292 O\n0.336207 0.284528 0.140087 O\n0.323294 0.300729 0.638305 O\n0.330750 0.788910 0.141165 O\n0.324034 0.797875 0.640191 O\n0.834708 0.284113 0.140616 O\n0.837400 0.308978 0.647297 O\n0.842378 0.788688 0.143395 O\n0.835770 0.800096 0.645077 O\n0.181879 0.190040 0.351272 O\n0.192889 0.207318 0.858829 O\n0.182420 0.696353 0.353204 O\n0.187272 0.710473 0.868242 O\n0.682565 0.198686 0.355198 O\n0.688785 0.206148 0.853050 O\n0.684533 0.693162 0.350639 O\n0.700974 0.701759 0.868667 O\n0.426117 0.058983 0.239323 O\n0.438815 0.060153 0.751109 O\n0.424922 0.560894 0.237066 O\n0.456605 0.550138 0.752834 O\n0.925139 0.061581 0.238466 O\n0.937221 0.061964 0.753258 O\n0.925707 0.558404 0.236847 O\n0.936251 0.573835 0.760407 O\n0.184865 0.439008 0.246941 O\n0.192762 0.448998 0.751858 O\n0.174318 0.925724 0.240499 O\n0.181363 0.936313 0.762100 O\n0.673163 0.426832 0.239738 O\n0.701175 0.449168 0.751384 O\n0.685821 0.940267 0.247143 O\n0.688344 0.936802 0.751542 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.8784201754878005,
"density_atomic": 0.07544013321554092,
"volume": 1908.7983260657275,
"volume_molar": 7.982675140291797,
"formula_full": "Sr24 Ca8 Co28 Cu4 O80",
"formula_reduced": "Sr6Ca2Co7CuO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -943.79024806,
"energy_per_atom": -6.554098944861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -842.96624806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3543051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.805000Z",
"spacegroup": 1
},
{
"id": "mp-1224991",
"created_at": "2022-09-04T14:45:07.323418Z",
"structure_string": "K2 Na2 Ca4 Mg15 Si24 O72\n1.0\n9.161551 8.240962 0.000000\n-9.161551 8.240962 0.000000\n0.000000 3.634852 9.495399\nK Na Ca Mg Si O\n2 2 4 15 24 72\ndirect\n0.160544 0.160544 0.353472 K\n0.827526 0.827526 0.686703 K\n0.776168 0.223660 0.499622 Na\n0.223660 0.776168 0.499622 Na\n0.113181 0.553866 0.167668 Ca\n0.445617 0.886862 0.832413 Ca\n0.886862 0.445617 0.832413 Ca\n0.553866 0.113181 0.167668 Ca\n0.178671 0.821418 0.000202 Mg\n0.843986 0.483619 0.335072 Mg\n0.516200 0.156118 0.665063 Mg\n0.483619 0.843986 0.335072 Mg\n0.156118 0.516200 0.665063 Mg\n0.821418 0.178671 0.000202 Mg\n0.333154 0.333154 0.668052 Mg\n0.999534 0.999534 0.000497 Mg\n0.666586 0.666586 0.332326 Mg\n0.261338 0.074260 0.833055 Mg\n0.925816 0.738851 0.166715 Mg\n0.594976 0.404869 0.499965 Mg\n0.738851 0.925816 0.166715 Mg\n0.404869 0.594976 0.499965 Mg\n0.074260 0.261338 0.833055 Mg\n0.411725 0.243512 0.948438 Si\n0.076361 0.906217 0.281619 Si\n0.743302 0.573608 0.614262 Si\n0.573608 0.743302 0.614262 Si\n0.243512 0.411725 0.948438 Si\n0.906217 0.076361 0.281619 Si\n0.588130 0.756523 0.051947 Si\n0.256738 0.426205 0.385532 Si\n0.923585 0.093729 0.718432 Si\n0.426205 0.256738 0.385532 Si\n0.093729 0.923585 0.718432 Si\n0.756523 0.588130 0.051947 Si\n0.331306 0.990162 0.124837 Si\n0.998600 0.655089 0.457065 Si\n0.665052 0.322253 0.792337 Si\n0.322253 0.665052 0.792337 Si\n0.990162 0.331306 0.124837 Si\n0.655089 0.998600 0.457065 Si\n0.668374 0.010244 0.875481 Si\n0.334872 0.677557 0.207689 Si\n0.001061 0.345293 0.543191 Si\n0.677557 0.334872 0.207689 Si\n0.345293 0.001061 0.543191 Si\n0.010244 0.668374 0.875481 Si\n0.467790 0.467790 0.616878 O\n0.134320 0.134320 0.952655 O\n0.801135 0.801135 0.285712 O\n0.865412 0.865412 0.046491 O\n0.532080 0.532080 0.382816 O\n0.198841 0.198841 0.712989 O\n0.436226 0.945535 0.176266 O\n0.100722 0.605057 0.507754 O\n0.770454 0.277269 0.843497 O\n0.277269 0.770454 0.843497 O\n0.945535 0.436226 0.176266 O\n0.605057 0.100722 0.507754 O\n0.563548 0.054302 0.823826 O\n0.229528 0.722490 0.156462 O\n0.898848 0.394557 0.492676 O\n0.722490 0.229528 0.156462 O\n0.394557 0.898848 0.492676 O\n0.054302 0.563548 0.823826 O\n0.387515 0.211938 0.811211 O\n0.053636 0.877017 0.142783 O\n0.720046 0.544544 0.476106 O\n0.544544 0.720046 0.476106 O\n0.211938 0.387515 0.811211 O\n0.877017 0.053636 0.142783 O\n0.612383 0.787890 0.188998 O\n0.279978 0.455337 0.523704 O\n0.946314 0.122656 0.857341 O\n0.455337 0.279978 0.523704 O\n0.122656 0.946314 0.857341 O\n0.787890 0.612383 0.188998 O\n0.305695 0.958229 0.987049 O\n0.970500 0.624568 0.319380 O\n0.634696 0.293167 0.657056 O\n0.624568 0.970500 0.319380 O\n0.293167 0.634696 0.657056 O\n0.958229 0.305695 0.987049 O\n0.693971 0.041923 0.013257 O\n0.365288 0.706715 0.342892 O\n0.029254 0.375401 0.680989 O\n0.375401 0.029254 0.680989 O\n0.041923 0.693971 0.013257 O\n0.706715 0.365288 0.342892 O\n0.367862 0.132898 0.089538 O\n0.031242 0.797568 0.421950 O\n0.704789 0.464866 0.755151 O\n0.464866 0.704789 0.755151 O\n0.132898 0.367862 0.089538 O\n0.797568 0.031242 0.421950 O\n0.632742 0.867129 0.910525 O\n0.295309 0.535006 0.244682 O\n0.969440 0.202310 0.578025 O\n0.535006 0.295309 0.244682 O\n0.202310 0.969439 0.578025 O\n0.867129 0.632742 0.910525 O\n0.548411 0.280209 0.930347 O\n0.211769 0.954957 0.257434 O\n0.879278 0.619547 0.593365 O\n0.619547 0.879278 0.593365 O\n0.280209 0.548411 0.930347 O\n0.954957 0.211769 0.257434 O\n0.451712 0.719654 0.069600 O\n0.120567 0.380405 0.407143 O\n0.788110 0.044851 0.743151 O\n0.380405 0.120567 0.407143 O\n0.044851 0.788110 0.743151 O\n0.719654 0.451712 0.069600 O\n0.676334 0.676334 0.651424 O\n0.345113 0.345113 0.986075 O\n0.008864 0.008864 0.319037 O\n0.655809 0.655809 0.012691 O\n0.323016 0.323016 0.348653 O\n0.991141 0.991141 0.680001 O\n",
"nsites": 119,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-K-Mg-Na-O-Si",
"density": 2.8664659967245343,
"density_atomic": 0.08299593692264415,
"volume": 1433.8051284475916,
"volume_molar": 7.255946475564099,
"formula_full": "K2 Na2 Ca4 Mg15 Si24 O72",
"formula_reduced": "K2Na2Ca4Mg15(SiO3)24",
"formula_anonymous": "A2B2C4D15E24F72",
"energy": -892.22911632,
"energy_per_atom": -7.497723666554622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -842.76511632,
"band_gap": 0.1160999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.393000Z",
"spacegroup": 8
},
{
"id": "mp-558884",
"created_at": "2022-09-04T14:39:05.334965Z",
"structure_string": "Cr4 P12 H68 N12 O52\n1.0\n10.840724 0.000000 0.000000\n0.000000 9.598699 0.000000\n0.000000 9.023309 13.072530\nCr P H N O\n4 12 68 12 52\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.367714 0.357948 0.743333 P\n0.084764 0.851390 0.639714 P\n0.132286 0.357948 0.243333 P\n0.867714 0.642052 0.756667 P\n0.632286 0.642052 0.256667 P\n0.400524 0.607088 0.367811 P\n0.584764 0.148610 0.860286 P\n0.599476 0.392912 0.632189 P\n0.415236 0.851390 0.139714 P\n0.900524 0.392912 0.132189 P\n0.099476 0.607088 0.867811 P\n0.915236 0.148610 0.360286 P\n0.562861 0.986401 0.339966 H\n0.781002 0.319521 0.551170 H\n0.437139 0.013599 0.660034 H\n0.398790 0.371981 0.179721 H\n0.212106 0.614366 0.741502 H\n0.886771 0.298481 0.862851 H\n0.967736 0.447414 0.684316 H\n0.250509 0.986304 0.212370 H\n0.652139 0.101770 0.197327 H\n0.661768 0.788636 0.643773 H\n0.134665 0.273696 0.930449 H\n0.712106 0.385634 0.758498 H\n0.787894 0.385634 0.258498 H\n0.376567 0.736656 0.004267 H\n0.218998 0.680479 0.448830 H\n0.560328 0.132009 0.602832 H\n0.601825 0.643960 0.401763 H\n0.212649 0.371621 0.485924 H\n0.439672 0.867991 0.397168 H\n0.532264 0.447414 0.184316 H\n0.347861 0.898230 0.802673 H\n0.060328 0.867991 0.897168 H\n0.281002 0.680479 0.948830 H\n0.101825 0.356040 0.098237 H\n0.717033 0.155638 0.440565 H\n0.787351 0.628379 0.514076 H\n0.898175 0.643960 0.901763 H\n0.617985 0.791568 0.938699 H\n0.161768 0.211364 0.856227 H\n0.865335 0.726304 0.069551 H\n0.718998 0.319521 0.051170 H\n0.287894 0.614366 0.241502 H\n0.623433 0.263344 0.995733 H\n0.622068 0.903445 0.097587 H\n0.217033 0.844362 0.059435 H\n0.398175 0.356040 0.598237 H\n0.847861 0.101770 0.697327 H\n0.882015 0.791568 0.438699 H\n0.750509 0.013696 0.287630 H\n0.601210 0.628019 0.820279 H\n0.937139 0.986401 0.839966 H\n0.101210 0.371981 0.679721 H\n0.152139 0.898230 0.302673 H\n0.123433 0.736656 0.504267 H\n0.749491 0.013696 0.787630 H\n0.386771 0.701519 0.637149 H\n0.282967 0.844362 0.559435 H\n0.613229 0.298481 0.362851 H\n0.113229 0.701519 0.137149 H\n0.939672 0.132009 0.102832 H\n0.338232 0.211364 0.356227 H\n0.249491 0.986304 0.712370 H\n0.287351 0.371621 0.985924 H\n0.377932 0.096555 0.902413 H\n0.382015 0.208432 0.061301 H\n0.838232 0.788636 0.143773 H\n0.876567 0.263344 0.495733 H\n0.782967 0.155638 0.940565 H\n0.365335 0.273696 0.430449 H\n0.467736 0.552586 0.815684 H\n0.634665 0.726304 0.569551 H\n0.877932 0.903445 0.597587 H\n0.032264 0.552586 0.315684 H\n0.117985 0.208432 0.561301 H\n0.122068 0.096555 0.402413 H\n0.898790 0.628019 0.320279 H\n0.712649 0.628379 0.014076 H\n0.062861 0.013599 0.160034 H\n0.639794 0.323393 0.751867 N\n0.139794 0.676607 0.748133 N\n0.445906 0.380328 0.644097 N\n0.360206 0.676607 0.248133 N\n0.945906 0.619672 0.855903 N\n0.066145 0.192629 0.348889 N\n0.566145 0.807371 0.151111 N\n0.933855 0.807371 0.651111 N\n0.554094 0.619672 0.355903 N\n0.860206 0.323393 0.251867 N\n0.433855 0.192629 0.848889 N\n0.054094 0.380328 0.144097 N\n0.234578 0.314265 0.740422 O\n0.508837 0.037944 0.611341 O\n0.128378 0.681682 0.465767 O\n0.871622 0.318318 0.534233 O\n0.351002 0.426443 0.438197 O\n0.888082 0.482015 0.758793 O\n0.127201 0.336617 0.515674 O\n0.984485 0.598096 0.349666 O\n0.374145 0.820426 0.574531 O\n0.111918 0.517985 0.241207 O\n0.165502 0.994224 0.232136 O\n0.856637 0.282346 0.097655 O\n0.635914 0.829213 0.572780 O\n0.734578 0.685735 0.759578 O\n0.484485 0.401904 0.150334 O\n0.364086 0.170787 0.427220 O\n0.334498 0.994224 0.732136 O\n0.148998 0.426443 0.938197 O\n0.110619 0.007928 0.638012 O\n0.361501 0.853605 0.049708 O\n0.861501 0.146395 0.450292 O\n0.491163 0.962056 0.388659 O\n0.125855 0.820426 0.074531 O\n0.874145 0.179574 0.925469 O\n0.389381 0.007928 0.138012 O\n0.356637 0.717654 0.402345 O\n0.625855 0.179574 0.425469 O\n0.851002 0.573557 0.061803 O\n0.864086 0.829213 0.072780 O\n0.015515 0.401904 0.650334 O\n0.008837 0.962056 0.888659 O\n0.628378 0.318318 0.034233 O\n0.665502 0.005776 0.267864 O\n0.138499 0.853605 0.549708 O\n0.143363 0.717654 0.902345 O\n0.611918 0.482015 0.258793 O\n0.372799 0.336617 0.015674 O\n0.834498 0.005776 0.767864 O\n0.135914 0.170787 0.927220 O\n0.889381 0.992072 0.361988 O\n0.991163 0.037944 0.111341 O\n0.872799 0.663383 0.484326 O\n0.388082 0.517985 0.741207 O\n0.610619 0.992072 0.861988 O\n0.627201 0.663383 0.984326 O\n0.515515 0.598096 0.849666 O\n0.765422 0.685735 0.259578 O\n0.638499 0.146395 0.950292 O\n0.371622 0.681682 0.965767 O\n0.265422 0.314265 0.240422 O\n0.643363 0.282346 0.597655 O\n0.648998 0.573557 0.561803 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Cr",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-P",
"density": 2.012074962313375,
"density_atomic": 0.10880062934968512,
"volume": 1360.286249120197,
"volume_molar": 5.535023828442062,
"formula_full": "Cr4 P12 H68 N12 O52",
"formula_reduced": "CrP3H17N3O13",
"formula_anonymous": "AB3C3D13E17",
"energy": -890.64434769,
"energy_per_atom": -6.017867214121622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -842.59234769,
"band_gap": 2.7258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.503000Z",
"spacegroup": 14
},
{
"id": "mp-758842",
"created_at": "2022-09-04T14:42:19.222645Z",
"structure_string": "Nb4 H56 C16 N4 O56\n1.0\n16.485304 0.000000 0.000000\n0.000000 6.643564 0.000000\n0.000000 6.056518 12.424331\nNb H C N O\n4 56 16 4 56\ndirect\n0.389945 0.009662 0.701172 Nb\n0.889945 0.990338 0.798828 Nb\n0.110055 0.009662 0.201172 Nb\n0.610055 0.990338 0.298828 Nb\n0.656506 0.364569 0.526060 H\n0.414401 0.636368 0.550102 H\n0.986807 0.704166 0.572794 H\n0.108705 0.202667 0.576089 H\n0.908863 0.806908 0.601959 H\n0.182927 0.554455 0.635654 H\n0.546946 0.173358 0.628602 H\n0.179736 0.051606 0.643523 H\n0.493436 0.686126 0.675428 H\n0.267122 0.412544 0.702010 H\n0.235111 0.637125 0.718035 H\n0.679468 0.601655 0.729786 H\n0.934591 0.463736 0.725159 H\n0.054421 0.980595 0.738738 H\n0.434591 0.536264 0.774841 H\n0.179468 0.398345 0.770214 H\n0.554421 0.019405 0.761262 H\n0.735111 0.362875 0.781965 H\n0.767122 0.587456 0.797990 H\n0.993436 0.313874 0.824572 H\n0.682927 0.445545 0.864346 H\n0.679736 0.948394 0.856477 H\n0.046946 0.826642 0.871398 H\n0.408863 0.193092 0.898041 H\n0.486807 0.295834 0.927206 H\n0.608705 0.797333 0.923911 H\n0.914401 0.363632 0.949898 H\n0.156506 0.635431 0.973940 H\n0.843494 0.364569 0.026060 H\n0.085599 0.636368 0.050102 H\n0.391295 0.202667 0.076089 H\n0.513193 0.704166 0.072794 H\n0.591137 0.806908 0.101959 H\n0.953054 0.173358 0.128602 H\n0.320264 0.051606 0.143523 H\n0.317073 0.554455 0.135654 H\n0.006564 0.686126 0.175428 H\n0.232878 0.412544 0.202010 H\n0.264889 0.637125 0.218035 H\n0.445579 0.980595 0.238738 H\n0.820532 0.601655 0.229786 H\n0.565409 0.463736 0.225159 H\n0.945579 0.019405 0.261262 H\n0.065409 0.536264 0.274841 H\n0.320532 0.398345 0.270214 H\n0.764889 0.362875 0.281965 H\n0.732878 0.587456 0.297990 H\n0.506564 0.313874 0.324572 H\n0.820264 0.948394 0.356477 H\n0.453054 0.826642 0.371398 H\n0.817073 0.445545 0.364346 H\n0.091137 0.193092 0.398041 H\n0.891295 0.797333 0.423911 H\n0.013193 0.295834 0.427206 H\n0.585599 0.363632 0.449898 H\n0.343494 0.635431 0.473940 H\n0.701500 0.920241 0.501741 C\n0.616126 0.821559 0.538903 C\n0.890481 0.258228 0.556162 C\n0.809737 0.319688 0.592599 C\n0.309737 0.680312 0.907401 C\n0.390481 0.741772 0.943838 C\n0.116126 0.178441 0.961097 C\n0.201500 0.079759 0.998259 C\n0.798500 0.920241 0.001741 C\n0.883874 0.821559 0.038903 C\n0.609519 0.258228 0.056162 C\n0.690263 0.319688 0.092599 C\n0.190263 0.680312 0.407401 C\n0.109519 0.741772 0.443838 C\n0.383874 0.178441 0.461097 C\n0.298500 0.079759 0.498259 C\n0.216137 0.501714 0.706217 N\n0.716137 0.498286 0.793783 N\n0.283863 0.501714 0.206217 N\n0.783863 0.498286 0.293783 N\n0.604250 0.293728 0.524450 O\n0.760155 0.447116 0.527193 O\n0.090535 0.666184 0.540488 O\n0.432869 0.144891 0.539814 O\n0.756134 0.906092 0.565051 O\n0.929125 0.675027 0.595519 O\n0.292429 0.982432 0.603978 O\n0.597434 0.718933 0.635625 O\n0.934304 0.120264 0.635292 O\n0.125510 0.105385 0.649925 O\n0.437539 0.675279 0.704547 O\n0.800863 0.222058 0.696916 O\n0.351598 0.258554 0.699350 O\n0.515870 0.095902 0.698762 O\n0.937539 0.324721 0.795453 O\n0.015870 0.904098 0.801238 O\n0.851598 0.741446 0.800650 O\n0.300863 0.777942 0.803084 O\n0.625510 0.894615 0.850075 O\n0.097434 0.281067 0.864375 O\n0.434304 0.879736 0.864708 O\n0.792429 0.017568 0.896022 O\n0.429125 0.324973 0.904481 O\n0.256134 0.093908 0.934949 O\n0.590535 0.333816 0.959512 O\n0.932869 0.855109 0.960186 O\n0.260155 0.552884 0.972807 O\n0.104250 0.706272 0.975550 O\n0.895750 0.293728 0.024450 O\n0.739845 0.447116 0.027193 O\n0.067131 0.144891 0.039814 O\n0.409465 0.666184 0.040488 O\n0.743866 0.906092 0.065051 O\n0.570875 0.675027 0.095519 O\n0.207571 0.982432 0.103978 O\n0.565696 0.120264 0.135292 O\n0.902566 0.718933 0.135625 O\n0.374490 0.105385 0.149925 O\n0.699137 0.222058 0.196916 O\n0.148402 0.258554 0.199350 O\n0.984130 0.095902 0.198762 O\n0.062461 0.675279 0.204547 O\n0.484130 0.904098 0.301238 O\n0.648402 0.741446 0.300650 O\n0.199137 0.777942 0.303084 O\n0.562461 0.324721 0.295453 O\n0.874490 0.894615 0.350075 O\n0.065696 0.879736 0.364708 O\n0.402566 0.281067 0.364375 O\n0.707571 0.017568 0.396022 O\n0.070875 0.324973 0.404481 O\n0.243866 0.093908 0.434949 O\n0.567131 0.855109 0.460186 O\n0.909465 0.333816 0.459512 O\n0.239845 0.552884 0.472807 O\n0.395750 0.706272 0.475550 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Nb",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Nb-O",
"density": 1.9186481515276699,
"density_atomic": 0.0999465510306088,
"volume": 1360.72729471525,
"volume_molar": 6.025361253492089,
"formula_full": "Nb4 H56 C16 N4 O56",
"formula_reduced": "NbH14C4NO14",
"formula_anonymous": "ABC4D14E14",
"energy": -882.48115915,
"energy_per_atom": -6.48883205257353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -842.56515915,
"band_gap": 4.1183,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.247000Z",
"spacegroup": 14
},
{
"id": "mp-1101717",
"created_at": "2022-09-04T14:40:36.407765Z",
"structure_string": "Pr16 Hf16 O64\n1.0\n10.827321 0.000000 0.000000\n0.000000 10.827321 0.000000\n0.000000 0.000000 10.827321\nPr Hf O\n16 16 64\ndirect\n0.122987 0.377407 0.375908 Pr\n0.124092 0.877013 0.877407 Pr\n0.122593 0.624092 0.622987 Pr\n0.125097 0.125097 0.125097 Pr\n0.374903 0.874903 0.625097 Pr\n0.377407 0.375908 0.122987 Pr\n0.375908 0.122987 0.377407 Pr\n0.377013 0.622593 0.875908 Pr\n0.622987 0.122593 0.624092 Pr\n0.624092 0.622987 0.122593 Pr\n0.622593 0.875908 0.377013 Pr\n0.625097 0.374903 0.874903 Pr\n0.874903 0.625097 0.374903 Pr\n0.877407 0.124092 0.877013 Pr\n0.875908 0.377013 0.622593 Pr\n0.877013 0.877407 0.124092 Pr\n0.120295 0.617904 0.116282 Hf\n0.116282 0.120295 0.617904 Hf\n0.122978 0.877022 0.377022 Hf\n0.117904 0.383718 0.879705 Hf\n0.382096 0.616282 0.379705 Hf\n0.377022 0.122978 0.877022 Hf\n0.383718 0.879705 0.117904 Hf\n0.379705 0.382096 0.616282 Hf\n0.620295 0.882096 0.883718 Hf\n0.616282 0.379705 0.382096 Hf\n0.622978 0.622978 0.622978 Hf\n0.617904 0.116282 0.120295 Hf\n0.882096 0.883718 0.620295 Hf\n0.877022 0.377022 0.122978 Hf\n0.883718 0.620295 0.882096 Hf\n0.879705 0.117904 0.383718 Hf\n0.035127 0.744333 0.248807 O\n0.001018 0.995634 0.282173 O\n0.001472 0.730423 0.998867 O\n0.002827 0.002827 0.002827 O\n0.989818 0.010182 0.510182 O\n0.998867 0.001472 0.730423 O\n0.004366 0.782173 0.498982 O\n0.039846 0.250552 0.751399 O\n0.249448 0.248601 0.539846 O\n0.248601 0.539846 0.249448 O\n0.256604 0.243396 0.756604 O\n0.248807 0.035127 0.744333 O\n0.217827 0.998982 0.495634 O\n0.230423 0.501133 0.998528 O\n0.255667 0.748807 0.464873 O\n0.248783 0.748783 0.751217 O\n0.251217 0.251217 0.251217 O\n0.244333 0.251193 0.964873 O\n0.269577 0.498867 0.498528 O\n0.282173 0.001018 0.995634 O\n0.251193 0.964873 0.244333 O\n0.243396 0.756604 0.256604 O\n0.251399 0.460154 0.749448 O\n0.250552 0.751399 0.039846 O\n0.460154 0.749448 0.251399 O\n0.497173 0.997173 0.502827 O\n0.510182 0.989818 0.010182 O\n0.501133 0.998528 0.230423 O\n0.495634 0.217827 0.998982 O\n0.498528 0.269577 0.498867 O\n0.464873 0.255667 0.748807 O\n0.498982 0.004366 0.782173 O\n0.501018 0.504366 0.717827 O\n0.535127 0.755667 0.751193 O\n0.501472 0.769577 0.001133 O\n0.502827 0.497173 0.997173 O\n0.498867 0.498528 0.269577 O\n0.489818 0.489818 0.489818 O\n0.504366 0.717827 0.501018 O\n0.539846 0.249448 0.248601 O\n0.749448 0.251399 0.460154 O\n0.748601 0.960154 0.750552 O\n0.756604 0.256604 0.243396 O\n0.748807 0.464873 0.255667 O\n0.717827 0.501018 0.504366 O\n0.730423 0.998867 0.001472 O\n0.755667 0.751193 0.535127 O\n0.748783 0.751217 0.248783 O\n0.751217 0.248783 0.748783 O\n0.744333 0.248807 0.035127 O\n0.769577 0.001133 0.501472 O\n0.782173 0.498982 0.004366 O\n0.751193 0.535127 0.755667 O\n0.743396 0.743396 0.743396 O\n0.751399 0.039846 0.250552 O\n0.750552 0.748601 0.960154 O\n0.960154 0.750552 0.748601 O\n0.995634 0.282173 0.001018 O\n0.010182 0.510182 0.989818 O\n0.001133 0.501472 0.769577 O\n0.997173 0.502827 0.497173 O\n0.998528 0.230423 0.501133 O\n0.964873 0.244333 0.251193 O\n0.998982 0.495634 0.217827 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Pr",
"Hf",
"O"
],
"chemical_system": "Hf-O-Pr",
"density": 8.025142823824483,
"density_atomic": 0.07563245458185969,
"volume": 1269.2963692735345,
"volume_molar": 7.962376460335587,
"formula_full": "Pr16 Hf16 O64",
"formula_reduced": "PrHfO4",
"formula_anonymous": "ABC4",
"energy": -886.20951121,
"energy_per_atom": -9.231349075104166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -842.24151121,
"band_gap": 0.3012000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0308221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.832000Z",
"spacegroup": 198
},
{
"id": "mp-1196107",
"created_at": "2022-09-04T14:44:02.033732Z",
"structure_string": "Ta4 P8 H108 C36 Cl8\n1.0\n4.877392 13.493720 0.000000\n-4.877392 13.493720 0.000000\n0.000000 2.055737 14.633699\nTa P H C Cl\n4 8 108 36 8\ndirect\n0.593404 0.183327 0.586758 Ta\n0.816673 0.406596 0.913242 Ta\n0.406596 0.816673 0.413242 Ta\n0.183327 0.593404 0.086758 Ta\n0.846926 0.943864 0.670690 P\n0.056136 0.153074 0.829310 P\n0.153074 0.056136 0.329310 P\n0.943864 0.846926 0.170690 P\n0.353376 0.304485 0.505026 P\n0.695515 0.646624 0.994974 P\n0.646624 0.695515 0.494974 P\n0.304485 0.353376 0.005026 P\n0.432837 0.389332 0.714828 H\n0.610668 0.567163 0.785172 H\n0.567163 0.610668 0.285172 H\n0.389332 0.432837 0.214828 H\n0.304351 0.422764 0.662634 H\n0.577236 0.695649 0.837366 H\n0.695649 0.577236 0.337366 H\n0.422764 0.304351 0.162634 H\n0.367727 0.486537 0.606791 H\n0.513463 0.632273 0.893209 H\n0.632273 0.513463 0.393209 H\n0.486537 0.367727 0.106791 H\n0.614419 0.361920 0.589877 H\n0.638080 0.385581 0.910123 H\n0.385581 0.638080 0.410123 H\n0.361920 0.614419 0.089877 H\n0.793997 0.178881 0.582401 H\n0.821119 0.206003 0.917599 H\n0.206003 0.821119 0.417599 H\n0.178881 0.793997 0.082401 H\n0.691906 0.244171 0.689270 H\n0.755829 0.308094 0.810730 H\n0.308094 0.755829 0.310730 H\n0.244171 0.691906 0.189270 H\n0.555680 0.260434 0.393947 H\n0.739566 0.444320 0.106053 H\n0.444320 0.739566 0.606053 H\n0.260434 0.555680 0.893947 H\n0.702594 0.208306 0.432880 H\n0.791694 0.297406 0.067120 H\n0.297406 0.791694 0.567119 H\n0.208306 0.702594 0.932881 H\n0.522251 0.387917 0.449581 H\n0.612083 0.477749 0.050419 H\n0.477749 0.612083 0.550419 H\n0.387917 0.522251 0.949581 H\n0.974234 0.862940 0.809132 H\n0.137060 0.025766 0.690868 H\n0.025766 0.137060 0.190868 H\n0.862940 0.974234 0.309132 H\n0.782819 0.993141 0.831105 H\n0.006859 0.217181 0.668895 H\n0.217181 0.006859 0.168895 H\n0.993141 0.782819 0.331105 H\n0.851323 0.052842 0.780359 H\n0.947158 0.148677 0.719641 H\n0.148677 0.947158 0.219641 H\n0.052842 0.851323 0.280359 H\n0.009577 0.946757 0.603709 H\n0.053243 0.990423 0.896291 H\n0.990423 0.053243 0.396291 H\n0.946757 0.009577 0.103709 H\n0.011298 0.849950 0.537211 H\n0.150050 0.988702 0.962789 H\n0.988702 0.150050 0.462789 H\n0.849950 0.011298 0.037211 H\n0.108905 0.766441 0.640219 H\n0.233559 0.891095 0.859781 H\n0.891095 0.233559 0.359781 H\n0.766441 0.108905 0.140219 H\n0.910368 0.743412 0.626567 H\n0.256588 0.089632 0.873433 H\n0.089632 0.256588 0.373433 H\n0.743412 0.910368 0.126567 H\n0.807914 0.810471 0.733167 H\n0.189529 0.192086 0.766833 H\n0.192086 0.189529 0.266833 H\n0.810471 0.807914 0.233167 H\n0.996724 0.698339 0.728992 H\n0.301661 0.003276 0.771008 H\n0.003276 0.301661 0.271008 H\n0.698339 0.996724 0.228992 H\n0.291206 0.495531 0.407106 H\n0.504469 0.708794 0.092894 H\n0.708794 0.504469 0.592894 H\n0.495531 0.291206 0.907106 H\n0.186271 0.563464 0.512920 H\n0.436536 0.813729 0.987080 H\n0.813729 0.436536 0.487080 H\n0.563464 0.186271 0.012920 H\n0.142053 0.529213 0.424133 H\n0.470787 0.857947 0.075867 H\n0.857947 0.470787 0.575867 H\n0.529213 0.142053 0.924133 H\n0.131355 0.380647 0.536046 H\n0.619353 0.868645 0.963954 H\n0.868645 0.619353 0.463954 H\n0.380647 0.131355 0.036046 H\n0.184948 0.386203 0.636207 H\n0.613797 0.815052 0.863793 H\n0.815052 0.613797 0.363793 H\n0.386203 0.184948 0.136207 H\n0.279514 0.215853 0.598982 H\n0.784147 0.720486 0.901018 H\n0.720486 0.784147 0.401018 H\n0.215853 0.279514 0.098982 H\n0.433081 0.111611 0.428259 H\n0.888389 0.566919 0.071741 H\n0.566919 0.888389 0.571741 H\n0.111611 0.433081 0.928259 H\n0.457092 0.202295 0.355318 H\n0.797705 0.542908 0.144682 H\n0.542908 0.797705 0.644682 H\n0.202295 0.457092 0.855318 H\n0.279740 0.287001 0.375105 H\n0.712999 0.720260 0.124895 H\n0.720260 0.712999 0.624895 H\n0.287001 0.279740 0.875105 H\n0.399194 0.397023 0.648464 C\n0.602977 0.600806 0.851536 C\n0.600806 0.602977 0.351536 C\n0.397023 0.399194 0.148464 C\n0.684322 0.249203 0.615072 C\n0.750797 0.315678 0.884928 C\n0.315678 0.750797 0.384928 C\n0.249203 0.684322 0.115072 C\n0.588437 0.273170 0.449806 C\n0.726830 0.411563 0.050194 C\n0.411563 0.726830 0.550194 C\n0.273170 0.588437 0.949806 C\n0.866123 0.965405 0.783654 C\n0.034595 0.133877 0.716346 C\n0.133877 0.034595 0.216346 C\n0.965405 0.866123 0.283654 C\n0.010064 0.869756 0.606848 C\n0.130244 0.989936 0.893152 C\n0.989936 0.130244 0.393152 C\n0.869756 0.010064 0.106848 C\n0.895116 0.782840 0.692117 C\n0.217160 0.104884 0.807883 C\n0.104884 0.217160 0.307883 C\n0.782840 0.895116 0.192117 C\n0.231230 0.491717 0.457809 C\n0.508283 0.768770 0.042191 C\n0.768770 0.508283 0.542191 C\n0.491717 0.231230 0.957809 C\n0.224705 0.324002 0.575989 C\n0.675998 0.775295 0.924011 C\n0.775295 0.675998 0.424011 C\n0.324002 0.224705 0.075989 C\n0.383731 0.217797 0.406335 C\n0.782203 0.616269 0.093665 C\n0.616269 0.782203 0.593665 C\n0.217797 0.383731 0.906335 C\n0.714358 0.979093 0.493760 Cl\n0.020907 0.285642 0.006240 Cl\n0.285642 0.020907 0.506240 Cl\n0.979093 0.714358 0.993760 Cl\n0.521873 0.106427 0.705690 Cl\n0.893573 0.478127 0.794310 Cl\n0.478127 0.893573 0.294310 Cl\n0.106427 0.521873 0.205690 Cl\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Ta",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-P-Ta",
"density": 1.54867525839857,
"density_atomic": 0.08514131996367533,
"volume": 1926.2092726536177,
"volume_molar": 7.073111812888601,
"formula_full": "Ta4 P8 H108 C36 Cl8",
"formula_reduced": "TaP2H27C9Cl2",
"formula_anonymous": "AB2C2D9E27",
"energy": -846.9409583600001,
"energy_per_atom": -5.164274136341464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -842.02895836,
"band_gap": 2.8097000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.514000Z",
"spacegroup": 15
},
{
"id": "mp-558065",
"created_at": "2022-09-04T14:45:23.910173Z",
"structure_string": "In16 P24 O84\n1.0\n9.906232 0.000000 0.000000\n0.000000 13.469723 0.000000\n0.000000 4.402905 12.927833\nIn P O\n16 24 84\ndirect\n0.227319 0.780013 0.732366 In\n0.756592 0.221840 0.766239 In\n0.220625 0.481772 0.520014 In\n0.259526 0.980334 0.022714 In\n0.272681 0.280013 0.732366 In\n0.740474 0.019666 0.977286 In\n0.279375 0.981772 0.520014 In\n0.727318 0.719987 0.267634 In\n0.256592 0.278160 0.233761 In\n0.243408 0.778160 0.233761 In\n0.240474 0.480334 0.022714 In\n0.779375 0.518228 0.479986 In\n0.743408 0.721840 0.766239 In\n0.759526 0.519666 0.977286 In\n0.772681 0.219987 0.267634 In\n0.720625 0.018228 0.479986 In\n0.173928 0.510971 0.765619 P\n0.326072 0.010971 0.765619 P\n0.030095 0.174477 0.924565 P\n0.020082 0.702180 0.433940 P\n0.968985 0.829528 0.577468 P\n0.530095 0.325523 0.075435 P\n0.531015 0.329528 0.577468 P\n0.031015 0.170472 0.422532 P\n0.641838 0.983318 0.738950 P\n0.479918 0.202180 0.433940 P\n0.358162 0.016682 0.261050 P\n0.468985 0.670472 0.422532 P\n0.520082 0.797820 0.566060 P\n0.483014 0.195137 0.934244 P\n0.469905 0.674477 0.924565 P\n0.979918 0.297820 0.566060 P\n0.858162 0.483318 0.738950 P\n0.673928 0.989029 0.234381 P\n0.141838 0.516682 0.261050 P\n0.983014 0.304863 0.065756 P\n0.969905 0.825523 0.075435 P\n0.016986 0.695137 0.934244 P\n0.826072 0.489029 0.234381 P\n0.516986 0.804863 0.065756 P\n0.661116 0.039142 0.623357 O\n0.077055 0.247513 0.319995 O\n0.209696 0.453558 0.196451 O\n0.876360 0.151439 0.415571 O\n0.415403 0.280698 0.847310 O\n0.447989 0.725127 0.509014 O\n0.106504 0.225083 0.825805 O\n0.104120 0.343125 0.607157 O\n0.893496 0.774917 0.174195 O\n0.123640 0.848561 0.584429 O\n0.606504 0.274917 0.174195 O\n0.376360 0.348561 0.584429 O\n0.623640 0.651439 0.415571 O\n0.311128 0.128811 0.721076 O\n0.603278 0.722486 0.651119 O\n0.867381 0.676230 0.909569 O\n0.188872 0.628811 0.721076 O\n0.103278 0.777514 0.348881 O\n0.189541 0.629820 0.222896 O\n0.108917 0.069093 0.457459 O\n0.483514 0.980334 0.767005 O\n0.983514 0.519666 0.232995 O\n0.052011 0.225127 0.509014 O\n0.290304 0.953558 0.196451 O\n0.132619 0.323770 0.090431 O\n0.607899 0.635584 0.895897 O\n0.584597 0.719302 0.152690 O\n0.401404 0.114189 0.510834 O\n0.272485 0.959008 0.874858 O\n0.709696 0.046442 0.803549 O\n0.811128 0.371189 0.278924 O\n0.011075 0.732349 0.033425 O\n0.772485 0.540992 0.125142 O\n0.891083 0.930907 0.542541 O\n0.601985 0.409594 0.990344 O\n0.161116 0.460858 0.376643 O\n0.411916 0.090691 0.971764 O\n0.393496 0.725083 0.825805 O\n0.838884 0.539142 0.623357 O\n0.084597 0.780698 0.847310 O\n0.107899 0.864416 0.104103 O\n0.088084 0.590691 0.971764 O\n0.511075 0.767651 0.966575 O\n0.395880 0.843125 0.607157 O\n0.392101 0.364416 0.104103 O\n0.810459 0.370180 0.777104 O\n0.689541 0.870180 0.777104 O\n0.898015 0.909594 0.990344 O\n0.895880 0.656875 0.392843 O\n0.398015 0.590406 0.009656 O\n0.577055 0.252487 0.680005 O\n0.915403 0.219302 0.152690 O\n0.632619 0.176230 0.909569 O\n0.588084 0.909309 0.028236 O\n0.227515 0.459008 0.874858 O\n0.552011 0.274873 0.490986 O\n0.598596 0.885811 0.489166 O\n0.988925 0.267651 0.966575 O\n0.892101 0.135584 0.895897 O\n0.604120 0.156875 0.392843 O\n0.688872 0.871189 0.278924 O\n0.098596 0.614189 0.510834 O\n0.896722 0.222486 0.651119 O\n0.422945 0.747513 0.319995 O\n0.743953 0.043539 0.306612 O\n0.396722 0.277514 0.348881 O\n0.516486 0.019666 0.232995 O\n0.016486 0.480334 0.767005 O\n0.608917 0.430907 0.542541 O\n0.727515 0.040992 0.125142 O\n0.911916 0.409309 0.028236 O\n0.256047 0.956461 0.693388 O\n0.947989 0.774873 0.490986 O\n0.488925 0.232349 0.033425 O\n0.756047 0.543539 0.306612 O\n0.101985 0.090406 0.009656 O\n0.391083 0.569093 0.457459 O\n0.922945 0.752487 0.680005 O\n0.367381 0.823770 0.090431 O\n0.243953 0.456461 0.693388 O\n0.338884 0.960858 0.376643 O\n0.790304 0.546442 0.803549 O\n0.310459 0.129820 0.222896 O\n0.901404 0.385811 0.489166 O\n",
"nsites": 124,
"nelements": 3,
"elements": [
"In",
"P",
"O"
],
"chemical_system": "In-O-P",
"density": 3.7777250385977537,
"density_atomic": 0.07188343009763051,
"volume": 1725.0150671940096,
"volume_molar": 8.377648022389664,
"formula_full": "In16 P24 O84",
"formula_reduced": "In4(P2O7)3",
"formula_anonymous": "A4B6C21",
"energy": -899.4777862799999,
"energy_per_atom": -7.25385311516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -841.76978628,
"band_gap": 3.4044000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.42e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.859000Z",
"spacegroup": 14
},
{
"id": "mp-1199390",
"created_at": "2022-09-04T14:45:31.195967Z",
"structure_string": "Ag4 H80 S24 N20 O36\n1.0\n10.991420 0.000000 0.000000\n0.000000 10.168229 0.000000\n0.000000 1.143445 16.000302\nAg H S N O\n4 80 24 20 36\ndirect\n0.935964 0.827444 0.539919 Ag\n0.435964 0.172556 0.960081 Ag\n0.064036 0.172556 0.460081 Ag\n0.564036 0.827444 0.039919 Ag\n0.123123 0.879533 0.778794 H\n0.623123 0.120467 0.721206 H\n0.876877 0.120467 0.221206 H\n0.376877 0.879533 0.278794 H\n0.028278 0.879053 0.863110 H\n0.528278 0.120947 0.636890 H\n0.971722 0.120947 0.136890 H\n0.471722 0.879053 0.363110 H\n0.997961 0.978010 0.779945 H\n0.497961 0.021990 0.720055 H\n0.002039 0.021990 0.220055 H\n0.502039 0.978010 0.279945 H\n0.121286 0.009047 0.840948 H\n0.621286 0.990953 0.659052 H\n0.878714 0.990953 0.159052 H\n0.378714 0.009047 0.340948 H\n0.939192 0.513898 0.808950 H\n0.439192 0.486102 0.691050 H\n0.060808 0.486102 0.191050 H\n0.560808 0.513898 0.308950 H\n0.947420 0.388880 0.888433 H\n0.447420 0.611120 0.611567 H\n0.052580 0.611120 0.111567 H\n0.552580 0.388880 0.388433 H\n0.911054 0.354432 0.789191 H\n0.411054 0.645568 0.710809 H\n0.088946 0.645568 0.210809 H\n0.588946 0.354432 0.289191 H\n0.812946 0.437951 0.846083 H\n0.312946 0.562049 0.653917 H\n0.187054 0.562049 0.153917 H\n0.687054 0.437951 0.346083 H\n0.865755 0.499341 0.601869 H\n0.365755 0.500659 0.898131 H\n0.134245 0.500659 0.398131 H\n0.634245 0.499341 0.101869 H\n0.732256 0.474548 0.655137 H\n0.232256 0.525452 0.844863 H\n0.267744 0.525452 0.344863 H\n0.767744 0.474548 0.155137 H\n0.786741 0.356091 0.596320 H\n0.286741 0.643909 0.903680 H\n0.213259 0.643909 0.403680 H\n0.713259 0.356091 0.096320 H\n0.733974 0.503446 0.549233 H\n0.233974 0.496554 0.950767 H\n0.266026 0.496554 0.450767 H\n0.766026 0.503446 0.049233 H\n0.835299 0.815764 0.321608 H\n0.335299 0.184236 0.178392 H\n0.164701 0.184236 0.678392 H\n0.664701 0.815764 0.821608 H\n0.745369 0.690680 0.357406 H\n0.245369 0.309320 0.142594 H\n0.254631 0.309320 0.642594 H\n0.754631 0.690680 0.857406 H\n0.837331 0.670415 0.274955 H\n0.337331 0.329585 0.225045 H\n0.162669 0.329585 0.725045 H\n0.662669 0.670415 0.774955 H\n0.714101 0.769020 0.264287 H\n0.214101 0.230980 0.235713 H\n0.285899 0.230980 0.735713 H\n0.785899 0.769020 0.764287 H\n0.694831 0.011231 0.439423 H\n0.194831 0.988769 0.060577 H\n0.305169 0.988769 0.560577 H\n0.805169 0.011231 0.939423 H\n0.767923 0.121267 0.497842 H\n0.267923 0.878733 0.002158 H\n0.232077 0.878733 0.502158 H\n0.732077 0.121267 0.997842 H\n0.635549 0.162224 0.452200 H\n0.135549 0.837776 0.047800 H\n0.364451 0.837776 0.547800 H\n0.864451 0.162224 0.952200 H\n0.761857 0.149288 0.391656 H\n0.261857 0.850712 0.108344 H\n0.238143 0.850712 0.608344 H\n0.738143 0.149288 0.891656 H\n0.966704 0.953092 0.395317 S\n0.466704 0.046908 0.104683 S\n0.033296 0.046908 0.604683 S\n0.533296 0.953092 0.895317 S\n0.712562 0.803083 0.592968 S\n0.212562 0.196917 0.907032 S\n0.287438 0.196917 0.407032 S\n0.787438 0.803083 0.092968 S\n0.053172 0.612458 0.579924 S\n0.553172 0.387542 0.920076 S\n0.946828 0.387542 0.420076 S\n0.446828 0.612458 0.079924 S\n0.105160 0.866748 0.331681 S\n0.605160 0.133252 0.168319 S\n0.894840 0.133252 0.668319 S\n0.394840 0.866748 0.831681 S\n0.614907 0.746728 0.494218 S\n0.114907 0.253272 0.005782 S\n0.385093 0.253272 0.505782 S\n0.885093 0.746728 0.994218 S\n0.087814 0.640445 0.701922 S\n0.587814 0.359555 0.798078 S\n0.912186 0.359555 0.298078 S\n0.412186 0.640445 0.201922 S\n0.069814 0.936809 0.815370 N\n0.569814 0.063191 0.684630 N\n0.930186 0.063191 0.184630 N\n0.430186 0.936809 0.315370 N\n0.903262 0.424190 0.833673 N\n0.403262 0.575810 0.666327 N\n0.096738 0.575810 0.166327 N\n0.596738 0.424190 0.333673 N\n0.779048 0.457940 0.600418 N\n0.279048 0.542060 0.899582 N\n0.220952 0.542060 0.399582 N\n0.720952 0.457940 0.100418 N\n0.783251 0.736786 0.303751 N\n0.283251 0.263214 0.196249 N\n0.216749 0.263214 0.696249 N\n0.716749 0.736786 0.803751 N\n0.716002 0.110411 0.444590 N\n0.216002 0.889589 0.055410 N\n0.283998 0.889589 0.555410 N\n0.783998 0.110411 0.944590 N\n0.150218 0.968793 0.268656 O\n0.650218 0.031207 0.231344 O\n0.849782 0.031207 0.731344 O\n0.349782 0.968793 0.768656 O\n0.050778 0.753073 0.292390 O\n0.550778 0.246927 0.207610 O\n0.949222 0.246927 0.707610 O\n0.449222 0.753073 0.792390 O\n0.202270 0.822782 0.392385 O\n0.702270 0.177218 0.107615 O\n0.797730 0.177218 0.607615 O\n0.297730 0.822782 0.892385 O\n0.616817 0.856099 0.427011 O\n0.116817 0.143901 0.072989 O\n0.383183 0.143901 0.572989 O\n0.883183 0.856099 0.927011 O\n0.486813 0.720471 0.521760 O\n0.986813 0.279529 0.978240 O\n0.513187 0.279529 0.478240 O\n0.013187 0.720471 0.021760 O\n0.670484 0.626264 0.462840 O\n0.170484 0.373736 0.037160 O\n0.329516 0.373736 0.537160 O\n0.829516 0.626264 0.962840 O\n0.146670 0.517614 0.740365 O\n0.646670 0.482386 0.759635 O\n0.853330 0.482386 0.259635 O\n0.353330 0.517614 0.240365 O\n0.972651 0.665629 0.746605 O\n0.472651 0.334371 0.753395 O\n0.027349 0.334371 0.253395 O\n0.527349 0.665629 0.246605 O\n0.174254 0.752874 0.705069 O\n0.674254 0.247126 0.794931 O\n0.825746 0.247126 0.294931 O\n0.325746 0.752874 0.205069 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Ag",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-S",
"density": 1.985111415521121,
"density_atomic": 0.09170996895283995,
"volume": 1788.24616203211,
"volume_molar": 6.566506159321424,
"formula_full": "Ag4 H80 S24 N20 O36",
"formula_reduced": "AgH20S6N5O9",
"formula_anonymous": "AB5C6D9E20",
"energy": -866.1163321500001,
"energy_per_atom": -5.281197147256098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -841.3843321499999,
"band_gap": 3.2499,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.759000Z",
"spacegroup": 14
},
{
"id": "mp-699914",
"created_at": "2022-09-04T14:44:58.770315Z",
"structure_string": "Mn8 P4 C44 S4 O32 F36\n1.0\n9.239148 0.000000 0.000000\n0.000000 14.702191 0.000000\n0.000000 4.541564 14.686558\nMn P C S O F\n8 4 44 4 32 36\ndirect\n0.737901 0.262189 0.671603 Mn\n0.990572 0.786730 0.141241 Mn\n0.509428 0.286730 0.141241 Mn\n0.490572 0.713270 0.858759 Mn\n0.762099 0.762189 0.671603 Mn\n0.237901 0.237811 0.328397 Mn\n0.009428 0.213270 0.858759 Mn\n0.262099 0.737811 0.328397 Mn\n0.964794 0.308720 0.710101 P\n0.035206 0.691280 0.289899 P\n0.535206 0.808720 0.710101 P\n0.464794 0.191280 0.289899 P\n0.145225 0.154767 0.274571 C\n0.017092 0.131657 0.975293 C\n0.982908 0.868343 0.024707 C\n0.820624 0.177874 0.615729 C\n0.560686 0.211802 0.657607 C\n0.886936 0.695965 0.374443 C\n0.516119 0.941678 0.693839 C\n0.983881 0.441678 0.693839 C\n0.113064 0.304035 0.625557 C\n0.349290 0.865108 0.102299 C\n0.679376 0.677874 0.615729 C\n0.354775 0.654767 0.274571 C\n0.226729 0.145241 0.437961 C\n0.588922 0.800484 0.903576 C\n0.911078 0.300484 0.903576 C\n0.411078 0.199516 0.096424 C\n0.482908 0.631657 0.975293 C\n0.180125 0.270862 0.869672 C\n0.060686 0.288198 0.342393 C\n0.726729 0.354759 0.562039 C\n0.517092 0.368343 0.024707 C\n0.854775 0.845233 0.725429 C\n0.273271 0.645241 0.437961 C\n0.849290 0.634892 0.897701 C\n0.386936 0.804035 0.625557 C\n0.150710 0.365108 0.102299 C\n0.016119 0.558322 0.306161 C\n0.320624 0.322126 0.384271 C\n0.319875 0.770862 0.869672 C\n0.439314 0.788198 0.342393 C\n0.483881 0.058322 0.306161 C\n0.888834 0.878163 0.179304 C\n0.611166 0.378163 0.179304 C\n0.111166 0.121837 0.820696 C\n0.088922 0.699516 0.096424 C\n0.819875 0.729138 0.130328 C\n0.645225 0.345233 0.725429 C\n0.680125 0.229138 0.130328 C\n0.179376 0.822126 0.384271 C\n0.939314 0.711802 0.657607 C\n0.613064 0.195965 0.374443 C\n0.388834 0.621837 0.820696 C\n0.773271 0.854759 0.562039 C\n0.650710 0.134892 0.897701 C\n0.794224 0.142825 0.814878 S\n0.205776 0.857175 0.185122 S\n0.294224 0.357175 0.185122 S\n0.705776 0.642825 0.814878 S\n0.710354 0.692967 0.123940 O\n0.635042 0.625043 0.579291 O\n0.282556 0.585666 0.506700 O\n0.324010 0.562615 0.802697 O\n0.550626 0.819391 0.353500 O\n0.856940 0.353873 0.935794 O\n0.789646 0.192967 0.123940 O\n0.580853 0.397780 0.753746 O\n0.824010 0.937385 0.197303 O\n0.474627 0.580766 0.048783 O\n0.949374 0.319391 0.353500 O\n0.717444 0.414334 0.493300 O\n0.643060 0.853873 0.935794 O\n0.143060 0.646127 0.064206 O\n0.449374 0.180609 0.646500 O\n0.525373 0.419234 0.951217 O\n0.025373 0.080766 0.048783 O\n0.419147 0.602220 0.246254 O\n0.919147 0.897780 0.753746 O\n0.356940 0.146127 0.064206 O\n0.210354 0.807033 0.876060 O\n0.675990 0.437385 0.197303 O\n0.135042 0.874957 0.420709 O\n0.782556 0.914334 0.493300 O\n0.050626 0.680609 0.646500 O\n0.080853 0.102220 0.246254 O\n0.217444 0.085666 0.506700 O\n0.364958 0.374957 0.420709 O\n0.175990 0.062615 0.802697 O\n0.289646 0.307033 0.876060 O\n0.974627 0.919234 0.951217 O\n0.864958 0.125043 0.579291 O\n0.386345 0.964883 0.723314 F\n0.578955 0.145731 0.461901 F\n0.621165 0.970786 0.742879 F\n0.524491 0.105665 0.868416 F\n0.024491 0.394335 0.131584 F\n0.113655 0.464883 0.723314 F\n0.814744 0.570172 0.978958 F\n0.032927 0.505019 0.394628 F\n0.121165 0.529214 0.257121 F\n0.421045 0.854269 0.538099 F\n0.120826 0.281259 0.083812 F\n0.879174 0.718741 0.916188 F\n0.243208 0.337001 0.645764 F\n0.532927 0.994981 0.605372 F\n0.314744 0.929828 0.021042 F\n0.475509 0.894335 0.131584 F\n0.613655 0.035117 0.276686 F\n0.133996 0.211802 0.625844 F\n0.886345 0.535117 0.276686 F\n0.878835 0.470786 0.742879 F\n0.685256 0.070172 0.978958 F\n0.756792 0.662999 0.354236 F\n0.467073 0.005019 0.394628 F\n0.620826 0.218741 0.916188 F\n0.967073 0.494981 0.605372 F\n0.078955 0.354269 0.538099 F\n0.866004 0.788198 0.374156 F\n0.366004 0.711802 0.625844 F\n0.975509 0.605665 0.868416 F\n0.378835 0.029214 0.257121 F\n0.633996 0.288198 0.374156 F\n0.921045 0.645731 0.461901 F\n0.379174 0.781259 0.083812 F\n0.743208 0.162999 0.354236 F\n0.256792 0.837001 0.645764 F\n0.185256 0.429828 0.021042 F\n",
"nsites": 128,
"nelements": 6,
"elements": [
"Mn",
"P",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Mn-O-P-S",
"density": 2.011044308136096,
"density_atomic": 0.06416171449095878,
"volume": 1994.9591592979777,
"volume_molar": 9.385878802924754,
"formula_full": "Mn8 P4 C44 S4 O32 F36",
"formula_reduced": "Mn2PC11SO8F9",
"formula_anonymous": "ABC2D8E9F11",
"energy": -895.26927613,
"energy_per_atom": -6.994291219765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -841.29727613,
"band_gap": 3.1308,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.594000Z",
"spacegroup": 14
},
{
"id": "mp-554996",
"created_at": "2022-09-04T14:46:19.151674Z",
"structure_string": "K10 B38 O62\n1.0\n5.834329 9.045620 0.000000\n-5.834329 9.045620 0.000000\n0.000000 1.265364 13.078311\nK B O\n10 38 62\ndirect\n0.944729 0.405196 0.832523 K\n0.291746 0.380795 0.696206 K\n0.405196 0.944729 0.332523 K\n0.619205 0.708254 0.803794 K\n0.000000 0.000000 0.500000 K\n0.594804 0.055271 0.667477 K\n0.000000 0.000000 0.000000 K\n0.380795 0.291746 0.196206 K\n0.708254 0.619205 0.303794 K\n0.055271 0.594804 0.167477 K\n0.465759 0.566305 0.618743 B\n0.111186 0.240838 0.356317 B\n0.906516 0.958842 0.240878 B\n0.716710 0.760752 0.524725 B\n0.311316 0.718192 0.496504 B\n0.958842 0.906516 0.740878 B\n0.676073 0.172431 0.865322 B\n0.239248 0.283290 0.975275 B\n0.327359 0.980500 0.698708 B\n0.793903 0.470634 0.072107 B\n0.888814 0.759162 0.643683 B\n0.688684 0.281808 0.503496 B\n0.240838 0.111186 0.856317 B\n0.019500 0.672641 0.801292 B\n0.172431 0.676073 0.365322 B\n0.718192 0.311316 0.996504 B\n0.041158 0.093484 0.259122 B\n0.470634 0.793903 0.572107 B\n0.283290 0.239248 0.475275 B\n0.534241 0.433695 0.381257 B\n0.281808 0.688684 0.003496 B\n0.323927 0.827569 0.134678 B\n0.093484 0.041158 0.759122 B\n0.760752 0.716710 0.024725 B\n0.608948 0.391052 0.750000 B\n0.048826 0.297404 0.539050 B\n0.702596 0.951174 0.960950 B\n0.433695 0.534241 0.881257 B\n0.529366 0.206097 0.427893 B\n0.566305 0.465759 0.118743 B\n0.672641 0.019500 0.301292 B\n0.980500 0.327359 0.198708 B\n0.297404 0.048826 0.039050 B\n0.206097 0.529366 0.927893 B\n0.759162 0.888814 0.143683 B\n0.391052 0.608948 0.250000 B\n0.951174 0.702596 0.460950 B\n0.827569 0.323927 0.634678 B\n0.334462 0.491731 0.864064 O\n0.987201 0.714579 0.554755 O\n0.817702 0.355347 0.008068 O\n0.012799 0.285421 0.445245 O\n0.783538 0.588656 0.000151 O\n0.355347 0.817702 0.508068 O\n0.118281 0.103383 0.332347 O\n0.201334 0.972384 0.691021 O\n0.206030 0.748350 0.432402 O\n0.285421 0.012799 0.945245 O\n0.439527 0.907781 0.639447 O\n0.793970 0.251650 0.567598 O\n0.339674 0.062731 0.768852 O\n0.251650 0.793970 0.067598 O\n0.508269 0.665538 0.635936 O\n0.561109 0.485177 0.833916 O\n0.588656 0.783538 0.500151 O\n0.514823 0.438891 0.666084 O\n0.714579 0.987201 0.054755 O\n0.279037 0.181685 0.056090 O\n0.027616 0.798666 0.808979 O\n0.249198 0.223600 0.379947 O\n0.937269 0.660326 0.731148 O\n0.103383 0.118281 0.832347 O\n0.223600 0.249198 0.879947 O\n0.326106 0.957531 0.123935 O\n0.644653 0.182298 0.491932 O\n0.384945 0.747317 0.216541 O\n0.406468 0.639507 0.948094 O\n0.615055 0.252683 0.783459 O\n0.971682 0.028318 0.750000 O\n0.747317 0.384945 0.716541 O\n0.042469 0.673894 0.376065 O\n0.776400 0.750802 0.120053 O\n0.665538 0.508269 0.135936 O\n0.593532 0.360493 0.051906 O\n0.491731 0.334462 0.364064 O\n0.748350 0.206030 0.932402 O\n0.673894 0.042469 0.876065 O\n0.896617 0.881719 0.167653 O\n0.750802 0.776400 0.620053 O\n0.972384 0.201334 0.191021 O\n0.639507 0.406468 0.448094 O\n0.907781 0.439527 0.139447 O\n0.957531 0.326106 0.623935 O\n0.092219 0.560473 0.860553 O\n0.411344 0.216462 0.499849 O\n0.252683 0.615055 0.283459 O\n0.028318 0.971682 0.250000 O\n0.182298 0.644653 0.991932 O\n0.798666 0.027616 0.308979 O\n0.438891 0.514823 0.166084 O\n0.660326 0.937269 0.231148 O\n0.216462 0.411344 0.999849 O\n0.062731 0.339674 0.268852 O\n0.360493 0.593532 0.551906 O\n0.181685 0.279037 0.556090 O\n0.560473 0.092219 0.360553 O\n0.720963 0.818315 0.943910 O\n0.485177 0.561109 0.333916 O\n0.881719 0.896617 0.667653 O\n0.818315 0.720963 0.443910 O\n",
"nsites": 110,
"nelements": 3,
"elements": [
"K",
"B",
"O"
],
"chemical_system": "B-K-O",
"density": 2.1577615082410753,
"density_atomic": 0.07968595356306692,
"volume": 1380.4189456419222,
"volume_molar": 7.557342907660403,
"formula_full": "K10 B38 O62",
"formula_reduced": "K5B19O31",
"formula_anonymous": "A5B19C31",
"energy": -883.43555446,
"energy_per_atom": -8.031232313272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -840.84155446,
"band_gap": 5.3619,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.676000Z",
"spacegroup": 15
},
{
"id": "mp-1196266",
"created_at": "2022-09-04T14:45:28.446960Z",
"structure_string": "Fe2 Si12 H108 C40\n1.0\n4.716895 8.528088 0.000000\n-4.716895 8.528088 0.000000\n0.000000 7.951803 22.434227\nFe Si H C\n2 12 108 40\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.174242 0.500618 0.093568 Si\n0.499382 0.825758 0.406432 Si\n0.825758 0.499382 0.906432 Si\n0.500618 0.174242 0.593568 Si\n0.813025 0.563586 0.135532 Si\n0.436414 0.186975 0.364468 Si\n0.186975 0.436414 0.864468 Si\n0.563586 0.813025 0.635532 Si\n0.100391 0.211053 0.114779 Si\n0.788947 0.899609 0.385221 Si\n0.899609 0.788947 0.885221 Si\n0.211053 0.100391 0.614779 Si\n0.471205 0.397432 0.074876 H\n0.602568 0.528795 0.425124 H\n0.528795 0.602568 0.925124 H\n0.397432 0.471205 0.574876 H\n0.425821 0.327442 0.025619 H\n0.672558 0.574179 0.474381 H\n0.574179 0.672558 0.974381 H\n0.327442 0.425821 0.525619 H\n0.437696 0.226263 0.100670 H\n0.773737 0.562304 0.399330 H\n0.562304 0.773737 0.899330 H\n0.226263 0.437696 0.600670 H\n0.237333 0.725975 0.043486 H\n0.274025 0.762667 0.456514 H\n0.762667 0.274025 0.956514 H\n0.725975 0.237333 0.543486 H\n0.023064 0.801612 0.050628 H\n0.198388 0.976936 0.449372 H\n0.976936 0.198388 0.949372 H\n0.801612 0.023064 0.550628 H\n0.165510 0.683504 0.994216 H\n0.316496 0.834490 0.505784 H\n0.834490 0.316496 0.005784 H\n0.683504 0.165510 0.494216 H\n0.258219 0.570328 0.164197 H\n0.429672 0.741781 0.335803 H\n0.741781 0.429672 0.835803 H\n0.570328 0.258219 0.664197 H\n0.191085 0.425474 0.203167 H\n0.574526 0.808915 0.296833 H\n0.808915 0.574526 0.796833 H\n0.425474 0.191085 0.703167 H\n0.045391 0.636345 0.185562 H\n0.363655 0.954609 0.314438 H\n0.954609 0.363655 0.814438 H\n0.636345 0.045391 0.685562 H\n0.831541 0.806179 0.145147 H\n0.193821 0.168459 0.354853 H\n0.168459 0.193821 0.854853 H\n0.806179 0.831541 0.645147 H\n0.628039 0.840211 0.159618 H\n0.159789 0.371961 0.340382 H\n0.371961 0.159789 0.840382 H\n0.840211 0.628039 0.659618 H\n0.730049 0.856795 0.085166 H\n0.143205 0.269951 0.414834 H\n0.269951 0.143205 0.914834 H\n0.856795 0.730049 0.585166 H\n0.888267 0.474339 0.238224 H\n0.525661 0.111733 0.261776 H\n0.111733 0.525661 0.761776 H\n0.474339 0.888267 0.738224 H\n0.807650 0.357816 0.228815 H\n0.642184 0.192350 0.271185 H\n0.192350 0.642184 0.771185 H\n0.357816 0.807650 0.728815 H\n0.674378 0.563709 0.240133 H\n0.436291 0.325622 0.259867 H\n0.325622 0.436291 0.759867 H\n0.563709 0.674378 0.740133 H\n0.633861 0.623713 0.064839 H\n0.376287 0.366139 0.435161 H\n0.366139 0.376287 0.935161 H\n0.623713 0.633861 0.564839 H\n0.523270 0.651793 0.137901 H\n0.348207 0.476730 0.362099 H\n0.476730 0.348207 0.862099 H\n0.651793 0.523270 0.637901 H\n0.649376 0.449972 0.120402 H\n0.550028 0.350624 0.379598 H\n0.350624 0.550028 0.879598 H\n0.449972 0.649376 0.620402 H\n0.118631 0.174239 0.222333 H\n0.825761 0.881369 0.277667 H\n0.881369 0.825761 0.777667 H\n0.174239 0.118631 0.722333 H\n0.314143 0.125304 0.176909 H\n0.874696 0.685857 0.323091 H\n0.685857 0.874696 0.823091 H\n0.125304 0.314143 0.676909 H\n0.236506 0.987301 0.193992 H\n0.012699 0.763494 0.306008 H\n0.763494 0.012699 0.806008 H\n0.987301 0.236506 0.693992 H\n0.842870 0.193343 0.170983 H\n0.806657 0.157130 0.329017 H\n0.157130 0.806657 0.829017 H\n0.193343 0.842870 0.670983 H\n0.006378 0.008238 0.147292 H\n0.991762 0.993622 0.352708 H\n0.993622 0.991762 0.852708 H\n0.008238 0.006378 0.647292 H\n0.884233 0.169279 0.095695 H\n0.830721 0.115767 0.404305 H\n0.115767 0.830721 0.904305 H\n0.169279 0.884233 0.595695 H\n0.361816 0.115210 0.039288 H\n0.884790 0.638184 0.460712 H\n0.638184 0.884790 0.960712 H\n0.115210 0.361816 0.539288 H\n0.200907 0.120336 0.015956 H\n0.879664 0.799093 0.484044 H\n0.799093 0.879664 0.984044 H\n0.120336 0.200907 0.515956 H\n0.304680 0.960131 0.071745 H\n0.039869 0.695320 0.428255 H\n0.695320 0.039869 0.928255 H\n0.960131 0.304680 0.571745 H\n0.020442 0.441330 0.088974 C\n0.558670 0.979558 0.411026 C\n0.979558 0.558670 0.911026 C\n0.441330 0.020442 0.588974 C\n0.396907 0.346606 0.071753 C\n0.653394 0.603093 0.428247 C\n0.603093 0.653394 0.928247 C\n0.346606 0.396907 0.571753 C\n0.145397 0.696756 0.040638 C\n0.303244 0.854603 0.459362 C\n0.854603 0.303244 0.959362 C\n0.696756 0.145397 0.540638 C\n0.163825 0.536135 0.169044 C\n0.463865 0.836175 0.330956 C\n0.836175 0.463865 0.830956 C\n0.536135 0.163825 0.669044 C\n0.747734 0.786694 0.130271 C\n0.213306 0.252266 0.369729 C\n0.252266 0.213306 0.869729 C\n0.786694 0.747734 0.630271 C\n0.796682 0.480163 0.218223 C\n0.519837 0.203318 0.281777 C\n0.203318 0.519837 0.781777 C\n0.480163 0.796682 0.718223 C\n0.639948 0.571060 0.112159 C\n0.428940 0.360052 0.387841 C\n0.360052 0.428940 0.887841 C\n0.571060 0.639948 0.612159 C\n0.201825 0.118337 0.183313 C\n0.881663 0.798175 0.316687 C\n0.798175 0.881663 0.816687 C\n0.118337 0.201825 0.683313 C\n0.941169 0.142644 0.133856 C\n0.857356 0.058831 0.366144 C\n0.058831 0.857356 0.866144 C\n0.142644 0.941169 0.633856 C\n0.257183 0.092081 0.054543 C\n0.907919 0.742817 0.445457 C\n0.742817 0.907919 0.945457 C\n0.092081 0.257183 0.554543 C\n",
"nsites": 162,
"nelements": 4,
"elements": [
"Fe",
"Si",
"H",
"C"
],
"chemical_system": "C-Fe-H-Si",
"density": 0.9549884067368299,
"density_atomic": 0.08975652435142992,
"volume": 1804.8827221262513,
"volume_molar": 6.70941839996065,
"formula_full": "Fe2 Si12 H108 C40",
"formula_reduced": "FeSi6(H27C10)2",
"formula_anonymous": "AB6C20D54",
"energy": -840.66303169,
"energy_per_atom": -5.189277973395062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -840.66303169,
"band_gap": 0.7316999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0049958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.379000Z",
"spacegroup": 15
},
{
"id": "mp-690382",
"created_at": "2022-09-04T14:42:26.813141Z",
"structure_string": "Na18 Mg6 Zr6 P18 O72\n1.0\n9.069827 0.000000 0.000000\n-4.520653 7.874029 0.000000\n-0.035455 -0.079427 22.205031\nNa Mg Zr P O\n18 6 6 18 72\ndirect\n0.665094 0.324885 0.672655 Na\n0.119500 0.222198 0.871137 Na\n0.339095 0.683207 0.832320 Na\n0.545256 0.085923 0.793950 Na\n0.343653 0.667644 0.339039 Na\n0.081688 0.542565 0.708393 Na\n0.038047 0.724972 0.917752 Na\n0.783850 0.568304 0.534838 Na\n0.006736 0.017791 0.498653 Na\n0.210994 0.416144 0.459925 Na\n0.749781 0.883793 0.372394 Na\n0.709380 0.038748 0.584118 Na\n0.904328 0.431651 0.296597 Na\n0.466079 0.915468 0.204292 Na\n0.686029 0.323425 0.165135 Na\n0.895874 0.778782 0.120636 Na\n0.401915 0.185910 0.036388 Na\n0.364780 0.355292 0.256525 Na\n0.129511 0.866830 0.781527 Mg\n0.868999 0.128701 0.715966 Mg\n0.867492 0.137617 0.214098 Mg\n0.795185 0.198106 0.448995 Mg\n0.531916 0.460851 0.383646 Mg\n0.197602 0.801271 0.048897 Mg\n0.805809 0.180214 0.954846 Zr\n0.533888 0.479362 0.880415 Zr\n0.470558 0.523028 0.621522 Zr\n0.199499 0.815338 0.548522 Zr\n0.141422 0.868945 0.287223 Zr\n0.463782 0.531285 0.116375 Zr\n0.802868 0.901946 0.844000 P\n0.289258 0.288000 0.750613 P\n0.233537 0.479018 0.982632 P\n0.433818 0.866599 0.683226 P\n0.371167 0.037316 0.915115 P\n0.473560 0.238409 0.513418 P\n0.870572 0.429930 0.819097 P\n0.955773 0.622619 0.416525 P\n0.902232 0.804206 0.651713 P\n0.093607 0.206555 0.348633 P\n0.033015 0.372186 0.582728 P\n0.126902 0.568889 0.181108 P\n0.534819 0.763642 0.484976 P\n0.621888 0.965885 0.085956 P\n0.571556 0.137492 0.317789 P\n0.766743 0.525621 0.015511 P\n0.701660 0.706495 0.250158 P\n0.196914 0.097339 0.152337 P\n0.714792 0.454038 0.834143 O\n0.671132 0.545075 0.960675 O\n0.839178 0.010756 0.902953 O\n0.386974 0.215001 0.902869 O\n0.772660 0.992095 0.791659 O\n0.633774 0.731030 0.855246 O\n0.418541 0.373204 0.697472 O\n0.366321 0.412695 0.806273 O\n0.336438 0.503651 0.923412 O\n0.459963 0.712795 0.668932 O\n0.603230 0.034901 0.687910 O\n0.556351 0.073729 0.925187 O\n0.118924 0.277966 0.737637 O\n0.379447 0.786673 0.500596 O\n0.067117 0.306647 0.974061 O\n0.205704 0.627467 0.992740 O\n0.326893 0.824112 0.740795 O\n0.337061 0.880241 0.627061 O\n0.299251 0.918165 0.859942 O\n0.511403 0.343424 0.574000 O\n0.051620 0.549280 0.568528 O\n0.259464 0.961202 0.970703 O\n0.446347 0.334628 0.462536 O\n0.302400 0.067785 0.523149 O\n0.035415 0.602704 0.812370 O\n0.891777 0.335284 0.873432 O\n0.078444 0.700314 0.361021 O\n0.280431 0.120093 0.765279 O\n0.824502 0.325117 0.760068 O\n0.036547 0.747690 0.471287 O\n0.997661 0.775888 0.702740 O\n0.998477 0.831596 0.589356 O\n0.118921 0.050123 0.333037 O\n0.268994 0.369395 0.356800 O\n0.956166 0.875735 0.837094 O\n0.216884 0.406276 0.595584 O\n0.784263 0.610935 0.404315 O\n0.045045 0.119054 0.166078 O\n0.732243 0.629245 0.640502 O\n0.866107 0.950370 0.658716 O\n0.991828 0.159210 0.408070 O\n0.002388 0.231158 0.294885 O\n0.964405 0.250955 0.528019 O\n0.178439 0.677521 0.241398 O\n0.720352 0.879674 0.236858 O\n0.916359 0.299749 0.638033 O\n0.110239 0.668884 0.129649 O\n0.963168 0.401610 0.193555 O\n0.700796 0.935714 0.479429 O\n0.556093 0.666787 0.539247 O\n0.742197 0.035572 0.031175 O\n0.944216 0.451463 0.428906 O\n0.490734 0.660033 0.425998 O\n0.699278 0.079756 0.141456 O\n0.665168 0.109869 0.370142 O\n0.670385 0.171510 0.257508 O\n0.778330 0.363770 0.004581 O\n0.936709 0.687068 0.023653 O\n0.625167 0.210046 0.505538 O\n0.881443 0.726052 0.261935 O\n0.447202 0.944720 0.073535 O\n0.398405 0.962938 0.308130 O\n0.537047 0.285493 0.327514 O\n0.654548 0.488906 0.073800 O\n0.627941 0.581419 0.194475 O\n0.581054 0.624750 0.304213 O\n0.367061 0.273779 0.145557 O\n0.233661 0.015271 0.208950 O\n0.601960 0.785452 0.099565 O\n0.170632 0.993230 0.095449 O\n0.330801 0.453087 0.036649 O\n0.284167 0.541113 0.170322 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Na",
"Mg",
"Zr",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P-Zr",
"density": 2.949222257364641,
"density_atomic": 0.07567176242289952,
"volume": 1585.7962885728432,
"volume_molar": 7.9582403887260345,
"formula_full": "Na18 Mg6 Zr6 P18 O72",
"formula_reduced": "Na3MgZr(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -890.11800584,
"energy_per_atom": -7.417650048666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -840.65400584,
"band_gap": 3.9455,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.568000Z",
"spacegroup": 1
}
]
}