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&page=157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=155",
"results": [
{
"id": "mp-1245182",
"created_at": "2022-09-04T14:43:12.972673Z",
"structure_string": "W25 O75\n1.0\n12.087525 0.251650 -0.121315\n0.253601 11.509265 0.646486\n-0.129084 0.685846 12.557636\nW O\n25 75\ndirect\n0.005865 0.948514 0.934813 W\n0.275257 0.093646 0.153542 W\n0.152549 0.749387 0.372623 W\n0.874658 0.342587 0.250258 W\n0.822608 0.666471 0.634835 W\n0.239340 0.468745 0.269563 W\n0.636762 0.151692 0.836112 W\n0.190434 0.071615 0.724847 W\n0.128429 0.474363 0.982070 W\n0.571552 0.856838 0.554755 W\n0.409916 0.943857 0.792643 W\n0.867822 0.228829 0.519915 W\n0.084705 0.515191 0.692683 W\n0.803096 0.388205 0.725663 W\n0.432624 0.604128 0.452737 W\n0.587638 0.096019 0.137610 W\n0.860655 0.651569 0.341054 W\n0.773160 0.822809 0.083801 W\n0.418716 0.519223 0.879937 W\n0.506194 0.379118 0.173172 W\n0.508893 0.757843 0.009564 W\n0.035890 0.203942 0.113039 W\n0.579950 0.328387 0.479144 W\n0.455190 0.117891 0.405373 W\n0.995336 0.931104 0.532192 W\n0.362723 0.525968 0.343695 O\n0.789260 0.402146 0.143930 O\n0.351499 0.096120 0.288068 O\n0.585137 0.156140 0.485605 O\n0.847458 0.397221 0.855849 O\n0.519879 0.083253 0.778194 O\n0.870700 0.617543 0.491604 O\n0.806942 0.252456 0.369148 O\n0.559540 0.493920 0.435731 O\n0.846819 0.706352 0.175606 O\n0.397266 0.541990 0.576293 O\n0.188880 0.359501 0.356890 O\n0.193066 0.218571 0.681138 O\n0.082540 0.058135 0.828953 O\n0.110890 0.821326 0.498274 O\n0.527716 0.627865 0.932711 O\n0.929195 0.495951 0.663998 O\n0.563015 0.505754 0.207882 O\n0.162792 0.468082 0.588969 O\n0.615488 0.762264 0.116480 O\n0.679313 0.945711 0.517134 O\n0.512557 0.906548 0.930731 O\n0.353310 0.377507 0.201832 O\n0.123609 0.440713 0.830587 O\n0.515192 0.880823 0.688197 O\n0.618611 0.159012 0.978729 O\n0.044346 0.599734 0.966534 O\n0.873590 0.489909 0.316367 O\n0.216360 0.219496 0.063474 O\n0.033733 0.345964 0.014622 O\n0.024169 0.333885 0.220666 O\n0.095486 0.666849 0.684658 O\n0.975292 0.988800 0.399285 O\n0.894521 0.914409 0.048375 O\n0.268089 0.965351 0.095134 O\n0.389635 0.738949 0.082570 O\n0.304503 0.052031 0.843745 O\n0.158768 0.605741 0.306241 O\n0.938247 0.886691 0.832263 O\n0.881992 0.071652 0.557088 O\n0.567396 0.057622 0.278933 O\n0.352685 0.172169 0.482891 O\n0.894652 0.817065 0.575728 O\n0.683583 0.741082 0.621480 O\n0.492319 0.327888 0.585150 O\n0.752999 0.059636 0.828717 O\n0.522603 0.732628 0.472710 O\n0.866141 0.680376 0.764197 O\n0.112530 0.848612 0.979723 O\n0.165420 0.480546 0.132184 O\n0.470034 0.397791 0.820565 O\n0.676474 0.294364 0.760282 O\n0.354541 0.812280 0.846985 O\n0.281108 0.502206 0.952863 O\n0.994764 0.280269 0.480389 O\n0.687552 0.970515 0.115298 O\n0.125071 0.101711 0.213664 O\n0.298607 0.710476 0.427613 O\n0.886856 0.266486 0.668038 O\n0.094100 0.008486 0.618166 O\n0.010072 0.104559 0.014295 O\n0.370169 0.613233 0.768804 O\n0.727022 0.527016 0.669683 O\n0.481640 0.414302 0.031785 O\n0.504854 0.291390 0.340814 O\n0.988554 0.739937 0.342499 O\n0.314136 0.982954 0.666470 O\n0.730586 0.723277 0.344290 O\n0.755030 0.772031 0.959742 O\n0.727099 0.330471 0.538554 O\n0.440635 0.102534 0.098606 O\n0.617347 0.251117 0.159437 O\n0.463182 0.960061 0.470487 O\n0.179920 0.861936 0.276581 O\n0.894179 0.191980 0.171149 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 5.529310507199296,
"density_atomic": 0.057450905315186755,
"volume": 1740.616609109651,
"volume_molar": 10.482238229252218,
"formula_full": "W25 O75",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -889.76041165,
"energy_per_atom": -8.8976041165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.28541165,
"band_gap": 2.085,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.182000Z",
"spacegroup": 1
},
{
"id": "mp-1245267",
"created_at": "2022-09-04T14:41:37.083372Z",
"structure_string": "W25 O75\n1.0\n12.435992 -0.639328 -0.034682\n-0.635512 12.373257 -0.479054\n-0.042659 -0.476098 11.696474\nW O\n25 75\ndirect\n0.996480 0.896385 0.960374 W\n0.159023 0.085144 0.334364 W\n0.110339 0.802035 0.223997 W\n0.163861 0.502209 0.136117 W\n0.536812 0.657272 0.742741 W\n0.950874 0.464892 0.800836 W\n0.607910 0.116097 0.855113 W\n0.220923 0.115177 0.014085 W\n0.277330 0.790330 0.731203 W\n0.577568 0.781589 0.477195 W\n0.365478 0.088153 0.791873 W\n0.973549 0.158173 0.593731 W\n0.166364 0.389938 0.590760 W\n0.657829 0.398101 0.829391 W\n0.875915 0.552634 0.521769 W\n0.677598 0.975050 0.115549 W\n0.104271 0.753989 0.539442 W\n0.803290 0.729582 0.132452 W\n0.380005 0.466231 0.912328 W\n0.575438 0.280070 0.315279 W\n0.560657 0.566815 0.240960 W\n0.959571 0.185321 0.911649 W\n0.411823 0.254907 0.542447 W\n0.335774 0.324561 0.241102 W\n0.777283 0.946647 0.459065 W\n0.788487 0.652594 0.499866 O\n0.131014 0.637981 0.179794 O\n0.222096 0.432164 0.251429 O\n0.467237 0.360689 0.635771 O\n0.668039 0.339968 0.691997 O\n0.608856 0.765629 0.819360 O\n0.239458 0.832205 0.564942 O\n0.892610 0.253740 0.553220 O\n0.685493 0.101973 0.734166 O\n0.795910 0.041646 0.176977 O\n0.866295 0.511563 0.675492 O\n0.002544 0.573117 0.894147 O\n0.248393 0.159781 0.842879 O\n0.387244 0.133734 0.636681 O\n0.893741 0.018344 0.557337 O\n0.304582 0.383587 0.808900 O\n0.612812 0.538882 0.780931 O\n0.608215 0.430751 0.300669 O\n0.102160 0.397198 0.459540 O\n0.701979 0.632766 0.229482 O\n0.268656 0.279843 0.546265 O\n0.060552 0.124831 0.445609 O\n0.844039 0.444249 0.419063 O\n0.269784 0.499284 0.601249 O\n0.575055 0.663567 0.591003 O\n0.664762 0.037664 0.969148 O\n0.047535 0.424195 0.087236 O\n0.020840 0.610080 0.510146 O\n0.092597 0.197796 0.993536 O\n0.197263 0.076006 0.162686 O\n0.248922 0.829671 0.212589 O\n0.479499 0.199412 0.834627 O\n0.723434 0.062601 0.419903 O\n0.682984 0.822152 0.121023 O\n0.081500 0.945855 0.285721 O\n0.515935 0.652275 0.363679 O\n0.292106 0.948929 0.749507 O\n0.066535 0.454271 0.699196 O\n0.870338 0.843120 0.034462 O\n0.267354 0.045585 0.408546 O\n0.406818 0.731460 0.703355 O\n0.464539 0.848989 0.506441 O\n0.688769 0.862065 0.571667 O\n0.643499 0.848791 0.359784 O\n0.542634 0.215414 0.455911 O\n0.492521 0.004599 0.812883 O\n0.934582 0.726967 0.202953 O\n0.792717 0.628627 0.020914 O\n0.996540 0.817823 0.832074 O\n0.152792 0.694265 0.684599 O\n0.259383 0.777443 0.877234 O\n0.660312 0.267855 0.907114 O\n0.136871 0.991168 0.952745 O\n0.352108 0.065814 0.971773 O\n0.098141 0.243654 0.650671 O\n0.568718 0.014009 0.196617 O\n0.853046 0.213234 0.999809 O\n0.509529 0.608243 0.112696 O\n0.929524 0.144316 0.752012 O\n0.853222 0.887979 0.347496 O\n0.979761 0.336978 0.865634 O\n0.426140 0.449275 0.212819 O\n0.798651 0.445643 0.867781 O\n0.273214 0.502306 0.023815 O\n0.465311 0.236767 0.206757 O\n0.077012 0.827178 0.069043 O\n0.418108 0.589912 0.843600 O\n0.012423 0.842688 0.587189 O\n0.511362 0.412382 0.923221 O\n0.405352 0.331911 0.392645 O\n0.291804 0.263855 0.091940 O\n0.687540 0.228423 0.256629 O\n0.224935 0.230406 0.308610 O\n0.105748 0.757816 0.377852 O\n0.940741 0.029658 0.931226 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 5.370316272718896,
"density_atomic": 0.055798915849429524,
"volume": 1792.149515410744,
"volume_molar": 10.79257664476929,
"formula_full": "W25 O75",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -889.69063297,
"energy_per_atom": -8.8969063297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.21563297,
"band_gap": 1.9476,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.635000Z",
"spacegroup": 1
},
{
"id": "mp-1245268",
"created_at": "2022-09-04T14:42:11.144994Z",
"structure_string": "W25 O75\n1.0\n12.065521 0.544158 0.178840\n0.543413 12.641217 -0.161948\n0.176965 -0.172450 11.899261\nW O\n25 75\ndirect\n0.842191 0.965396 0.866955 W\n0.135060 0.031813 0.237360 W\n0.212365 0.670986 0.264910 W\n0.983962 0.388877 0.256566 W\n0.633030 0.836150 0.733368 W\n0.094264 0.547507 0.013119 W\n0.637659 0.220667 0.833676 W\n0.134047 0.906775 0.770284 W\n0.251022 0.651256 0.798115 W\n0.762932 0.867951 0.442299 W\n0.357952 0.998551 0.729730 W\n0.004624 0.351306 0.579096 W\n0.248307 0.367128 0.772329 W\n0.788359 0.479227 0.787385 W\n0.633697 0.461967 0.521041 W\n0.662382 0.147708 0.132991 W\n0.897967 0.606573 0.457686 W\n0.681042 0.785376 0.038637 W\n0.489867 0.499168 0.886827 W\n0.556867 0.381690 0.255769 W\n0.453578 0.643550 0.169920 W\n0.980286 0.147450 0.075304 W\n0.467898 0.216159 0.557855 W\n0.293917 0.265781 0.294333 W\n0.032538 0.869045 0.455566 W\n0.532798 0.568262 0.528859 O\n0.843198 0.405858 0.230936 O\n0.173330 0.359528 0.284822 O\n0.364445 0.237228 0.440410 O\n0.835640 0.602057 0.757048 O\n0.497161 0.915011 0.698710 O\n0.980415 0.525089 0.552358 O\n0.987627 0.358689 0.417077 O\n0.538975 0.344588 0.532418 O\n0.810403 0.163620 0.130907 O\n0.683925 0.433393 0.660829 O\n0.213970 0.634706 0.952959 O\n0.141149 0.923249 0.915261 O\n0.195199 0.032951 0.720642 O\n0.093599 0.985832 0.389802 O\n0.630716 0.528226 0.843258 O\n0.624515 0.704157 0.697861 O\n0.598842 0.381885 0.113702 O\n0.357343 0.428747 0.871588 O\n0.528153 0.747204 0.098307 O\n0.386815 0.101312 0.623255 O\n0.362913 0.730316 0.275214 O\n0.660674 0.404834 0.363776 O\n0.223021 0.250133 0.836578 O\n0.684287 0.878011 0.580194 O\n0.610986 0.182943 0.993402 O\n0.137026 0.449296 0.897725 O\n0.957794 0.552511 0.325460 O\n0.987793 0.026281 0.200304 O\n0.134635 0.108151 0.089357 O\n0.043493 0.450527 0.123718 O\n0.361266 0.318963 0.671364 O\n0.975493 0.728445 0.487956 O\n0.798051 0.880299 0.980385 O\n0.218291 0.918087 0.192809 O\n0.533846 0.550522 0.255895 O\n0.385681 0.049574 0.861161 O\n0.977421 0.616074 0.964067 O\n0.732249 0.072548 0.839359 O\n0.996971 0.214723 0.579511 O\n0.902248 0.883094 0.347834 O\n0.666909 0.934392 0.358346 O\n0.888662 0.942919 0.516558 O\n0.771965 0.721522 0.417360 O\n0.563868 0.193662 0.706222 O\n0.759298 0.277743 0.797947 O\n0.731452 0.796439 0.174601 O\n0.605469 0.840256 0.891147 O\n0.784400 0.867527 0.763049 O\n0.239590 0.534029 0.711393 O\n0.416351 0.617921 0.819312 O\n0.552574 0.347333 0.875433 O\n0.973221 0.945985 0.772740 O\n0.131393 0.750015 0.764373 O\n0.137156 0.366113 0.650876 O\n0.640584 0.014255 0.138462 O\n0.924849 0.043850 0.969860 O\n0.211212 0.573385 0.363311 O\n0.897713 0.390973 0.688499 O\n0.101262 0.877462 0.587577 O\n0.997763 0.245806 0.206976 O\n0.317628 0.586455 0.148354 O\n0.838143 0.445147 0.918918 O\n0.489577 0.549262 0.031356 O\n0.408401 0.381936 0.295000 O\n0.112221 0.642279 0.154478 O\n0.297915 0.858187 0.744226 O\n0.769216 0.530726 0.484029 O\n0.734751 0.659891 0.993620 O\n0.569101 0.130933 0.487562 O\n0.351433 0.229292 0.161202 O\n0.588171 0.225098 0.256604 O\n0.214936 0.140605 0.308614 O\n0.129843 0.782454 0.347218 O\n0.981751 0.245701 0.976657 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 5.315528548462843,
"density_atomic": 0.055229657828095614,
"volume": 1810.621393151733,
"volume_molar": 10.903816892627036,
"formula_full": "W25 O75",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -889.49225105,
"energy_per_atom": -8.8949225105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.01725105,
"band_gap": 0.3377,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9987895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.465000Z",
"spacegroup": 1
},
{
"id": "mp-1226658",
"created_at": "2022-09-04T14:47:19.857382Z",
"structure_string": "K19 Ti3 Sb29 O88\n1.0\n-0.009740 -0.011794 -10.304557\n0.004635 -10.416023 -0.011893\n-20.049102 0.005559 -2.823107\nK Ti Sb O\n19 3 29 88\ndirect\n0.205558 0.717862 0.339851 K\n0.292499 0.218299 0.159556 K\n0.794802 0.283831 0.661797 K\n0.714918 0.778438 0.845674 K\n0.640845 0.898407 0.017618 K\n0.866590 0.411362 0.480944 K\n0.368539 0.093073 0.981575 K\n0.133119 0.589302 0.519383 K\n0.001450 0.963141 0.252706 K\n0.496991 0.461900 0.249213 K\n0.993234 0.037457 0.748183 K\n0.508127 0.537182 0.750597 K\n0.801397 0.701792 0.140515 K\n0.700529 0.213880 0.352171 K\n0.199140 0.289134 0.852557 K\n0.297249 0.785049 0.649725 K\n0.394799 0.873285 0.471585 K\n0.078662 0.393444 0.024850 K\n0.605985 0.126827 0.528812 K\n0.702169 0.332658 0.076243 Ti\n0.800520 0.834147 0.422980 Ti\n0.198988 0.165795 0.576939 Ti\n0.459727 0.560300 0.067993 Sb\n0.044059 0.065472 0.433524 Sb\n0.544167 0.434256 0.933508 Sb\n0.956117 0.934229 0.566434 Sb\n0.942642 0.046388 0.068835 Sb\n0.557357 0.543909 0.430421 Sb\n0.055319 0.959199 0.928986 Sb\n0.442278 0.456567 0.569590 Sb\n0.148680 0.559227 0.185427 Sb\n0.352314 0.060709 0.315175 Sb\n0.852121 0.441715 0.816965 Sb\n0.648623 0.939339 0.684859 Sb\n0.171108 0.792336 0.077261 Sb\n0.325263 0.290410 0.426126 Sb\n0.823760 0.210377 0.925130 Sb\n0.674953 0.709614 0.573979 Sb\n0.646365 0.073132 0.190179 Sb\n0.854060 0.573631 0.308813 Sb\n0.356065 0.928644 0.809124 Sb\n0.144937 0.426812 0.691083 Sb\n0.923439 0.298706 0.192614 Sb\n0.578716 0.799643 0.307112 Sb\n0.074398 0.698232 0.809374 Sb\n0.421477 0.200122 0.692040 Sb\n0.395739 0.848890 0.169804 Sb\n0.105041 0.348486 0.330726 Sb\n0.605513 0.153149 0.829520 Sb\n0.895025 0.651460 0.670082 Sb\n0.297595 0.672079 0.925946 Sb\n0.419193 0.898715 0.344484 O\n0.081498 0.399081 0.154522 O\n0.580755 0.100688 0.655287 O\n0.916391 0.603118 0.847090 O\n0.488683 0.664258 0.368199 O\n0.013395 0.163511 0.131434 O\n0.511905 0.335219 0.630872 O\n0.990738 0.842868 0.864782 O\n0.021927 0.896535 0.113580 O\n0.474924 0.395556 0.386909 O\n0.975188 0.106582 0.885897 O\n0.524814 0.604792 0.612969 O\n0.499985 0.729915 0.103223 O\n0.996120 0.231441 0.395966 O\n0.495418 0.270427 0.895147 O\n0.003280 0.768403 0.604109 O\n0.328543 0.502905 0.143254 O\n0.172907 0.003361 0.357378 O\n0.669737 0.496063 0.856822 O\n0.827499 0.997014 0.642390 O\n0.891612 0.717708 0.369795 O\n0.609841 0.217373 0.128979 O\n0.108102 0.282202 0.630084 O\n0.411018 0.787977 0.872565 O\n0.398984 0.580617 0.497351 O\n0.102547 0.078417 0.002211 O\n0.600656 0.419976 0.502397 O\n0.901411 0.923068 0.996827 O\n0.722873 0.490694 0.378252 O\n0.777458 0.991485 0.120267 O\n0.276572 0.510007 0.621575 O\n0.224564 0.007785 0.879619 O\n0.224808 0.745114 0.176787 O\n0.275531 0.244752 0.323852 O\n0.774636 0.256231 0.822820 O\n0.724643 0.755466 0.676339 O\n0.310278 0.914971 0.088578 O\n0.188629 0.416054 0.411335 O\n0.688447 0.084363 0.910654 O\n0.810994 0.583942 0.589063 O\n0.996417 0.646348 0.240264 O\n0.504215 0.146816 0.259102 O\n0.003841 0.354559 0.760120 O\n0.494815 0.854260 0.739851 O\n0.893867 0.981873 0.397607 O\n0.609191 0.481413 0.103556 O\n0.106295 0.017784 0.602277 O\n0.390237 0.514231 0.895004 O\n0.656717 0.873183 0.385049 O\n0.843753 0.371189 0.115492 O\n0.343509 0.126425 0.614241 O\n0.148001 0.615052 0.888081 O\n0.524011 0.979902 0.139569 O\n0.977103 0.481669 0.359182 O\n0.475145 0.024013 0.858951 O\n0.022540 0.518419 0.640359 O\n0.658311 0.686295 0.477274 O\n0.843644 0.189290 0.021783 O\n0.341461 0.314214 0.522639 O\n0.166056 0.814955 0.977020 O\n0.717690 0.674142 0.270737 O\n0.784397 0.172876 0.227582 O\n0.283494 0.326681 0.727556 O\n0.224162 0.815819 0.776813 O\n0.079794 0.629752 0.100519 O\n0.422741 0.129767 0.400469 O\n0.922462 0.367906 0.899710 O\n0.577924 0.870351 0.599454 O\n0.679298 0.929909 0.250223 O\n0.821317 0.428400 0.249879 O\n0.318035 0.070143 0.749136 O\n0.177713 0.571078 0.750697 O\n0.310710 0.658357 0.023005 O\n0.186396 0.162872 0.477938 O\n0.684322 0.335677 0.977854 O\n0.813813 0.837116 0.521807 O\n0.466847 0.742554 0.238176 O\n0.035551 0.242642 0.261330 O\n0.532878 0.257578 0.760772 O\n0.968297 0.757282 0.738382 O\n0.294504 0.980140 0.232428 O\n0.206821 0.479188 0.267576 O\n0.705484 0.019834 0.767396 O\n0.794709 0.521592 0.733502 O\n0.080821 0.900186 0.481349 O\n0.419851 0.398994 0.018741 O\n0.919617 0.099532 0.518486 O\n0.571149 0.601092 0.980892 O\n",
"nsites": 139,
"nelements": 4,
"elements": [
"K",
"Ti",
"Sb",
"O"
],
"chemical_system": "K-O-Sb-Ti",
"density": 4.495844625079633,
"density_atomic": 0.06460216573878584,
"volume": 2151.6306521678607,
"volume_molar": 9.321886799198172,
"formula_full": "K19 Ti3 Sb29 O88",
"formula_reduced": "K19Ti3Sb29O88",
"formula_anonymous": "A3B19C29D88",
"energy": -889.28719478,
"energy_per_atom": -6.397749602733813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -828.83119478,
"band_gap": 1.5473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.505000Z",
"spacegroup": 1
},
{
"id": "mp-1196509",
"created_at": "2022-09-04T14:39:12.933111Z",
"structure_string": "Cr4 P12 H64 C12 N4 O48\n1.0\n9.419616 0.000000 0.000000\n0.000000 16.412412 0.000000\n-4.491890 0.000000 8.963035\nCr P H C N O\n4 12 64 12 4 48\ndirect\n0.033869 0.290879 0.164776 Cr\n0.966131 0.790879 0.335224 Cr\n0.966131 0.709121 0.835224 Cr\n0.033869 0.209121 0.664776 Cr\n0.040123 0.121927 0.376601 P\n0.959877 0.621927 0.123399 P\n0.959877 0.878073 0.623399 P\n0.040123 0.378073 0.876601 P\n0.668939 0.217237 0.993542 P\n0.331061 0.717237 0.506458 P\n0.331061 0.782763 0.006458 P\n0.668939 0.282763 0.493542 P\n0.448656 0.035842 0.219326 P\n0.551344 0.535842 0.280674 P\n0.551344 0.964158 0.780674 P\n0.448656 0.464158 0.719326 P\n0.906367 0.074854 0.121982 H\n0.093633 0.574854 0.378018 H\n0.093633 0.925146 0.878018 H\n0.906367 0.425146 0.621982 H\n0.909543 0.998857 0.250040 H\n0.090457 0.498857 0.249960 H\n0.090457 0.001143 0.749960 H\n0.909543 0.501143 0.750040 H\n0.551843 0.174991 0.149882 H\n0.448157 0.674991 0.350118 H\n0.448157 0.825009 0.850118 H\n0.551843 0.325009 0.649882 H\n0.753580 0.201318 0.263084 H\n0.246420 0.701318 0.236916 H\n0.246420 0.798682 0.736916 H\n0.753580 0.298682 0.763084 H\n0.709072 0.975999 0.298240 H\n0.290928 0.475999 0.201760 H\n0.290928 0.024001 0.701760 H\n0.709072 0.524001 0.798240 H\n0.727660 0.068780 0.394942 H\n0.272340 0.568780 0.105058 H\n0.272340 0.931220 0.605058 H\n0.727660 0.431220 0.894942 H\n0.283830 0.177282 0.167178 H\n0.716170 0.677282 0.332822 H\n0.716170 0.822718 0.832822 H\n0.283830 0.322718 0.667178 H\n0.205666 0.224747 0.009541 H\n0.794334 0.724747 0.490459 H\n0.794334 0.775253 0.990459 H\n0.205666 0.275253 0.509541 H\n0.352402 0.334142 0.328110 H\n0.647598 0.834142 0.171890 H\n0.647598 0.665858 0.671890 H\n0.352402 0.165858 0.828110 H\n0.900878 0.343231 0.367957 H\n0.099122 0.843231 0.132043 H\n0.099122 0.656769 0.632043 H\n0.900878 0.156769 0.867957 H\n0.274516 0.388888 0.408257 H\n0.725484 0.888888 0.091743 H\n0.725484 0.611112 0.591743 H\n0.274516 0.111112 0.908257 H\n0.817944 0.401154 0.231796 H\n0.182056 0.901154 0.268204 H\n0.182056 0.598846 0.768204 H\n0.817944 0.098846 0.731796 H\n0.263749 0.084078 0.368785 H\n0.736251 0.584078 0.131215 H\n0.736251 0.915922 0.631215 H\n0.263749 0.415922 0.868785 H\n0.525956 0.335605 0.922836 H\n0.474044 0.835605 0.577164 H\n0.474044 0.664395 0.077164 H\n0.525956 0.164395 0.422836 H\n0.653983 0.049621 0.076244 H\n0.346017 0.549621 0.423756 H\n0.346017 0.950379 0.923756 H\n0.653983 0.450379 0.576244 H\n0.431419 0.902217 0.230562 H\n0.568581 0.402217 0.269438 H\n0.568581 0.097783 0.769438 H\n0.431419 0.597783 0.730562 H\n0.888738 0.063681 0.221418 C\n0.111262 0.563681 0.278582 C\n0.111262 0.936319 0.778582 C\n0.888738 0.436319 0.721418 C\n0.672687 0.169275 0.160964 C\n0.327313 0.669275 0.339036 C\n0.327313 0.830725 0.839036 C\n0.672687 0.330725 0.660964 C\n0.666107 0.039003 0.285994 C\n0.333893 0.539003 0.214006 C\n0.333893 0.960997 0.714006 C\n0.666107 0.460997 0.785994 C\n0.715618 0.080267 0.178965 N\n0.284382 0.580267 0.321035 N\n0.284382 0.919733 0.821035 N\n0.715618 0.419733 0.678965 N\n0.060979 0.205875 0.325766 O\n0.939021 0.705875 0.174234 O\n0.939021 0.794125 0.674234 O\n0.060979 0.294125 0.825766 O\n0.249473 0.347991 0.328257 O\n0.750527 0.847991 0.171743 O\n0.750527 0.652009 0.671743 O\n0.249473 0.152009 0.828257 O\n0.217667 0.224096 0.111541 O\n0.782333 0.724096 0.388459 O\n0.782333 0.775904 0.888459 O\n0.217667 0.275904 0.611541 O\n0.919558 0.374856 0.293862 O\n0.080442 0.874856 0.206138 O\n0.080442 0.625144 0.706138 O\n0.919558 0.125144 0.793862 O\n0.999667 0.380722 0.006904 O\n0.000333 0.880722 0.493096 O\n0.000333 0.619278 0.993096 O\n0.999667 0.119278 0.506904 O\n0.836465 0.220964 0.006105 O\n0.163535 0.720964 0.493895 O\n0.163535 0.779036 0.993895 O\n0.836465 0.279036 0.506105 O\n0.419608 0.953146 0.284282 O\n0.580392 0.453146 0.215718 O\n0.580392 0.046854 0.715718 O\n0.419608 0.546854 0.784282 O\n0.371186 0.036652 0.049790 O\n0.628814 0.536652 0.450210 O\n0.628814 0.963348 0.950210 O\n0.371186 0.463348 0.549790 O\n0.400633 0.104780 0.294632 O\n0.599367 0.604780 0.205368 O\n0.599367 0.895220 0.705368 O\n0.400633 0.395220 0.794632 O\n0.192537 0.066981 0.413624 O\n0.807463 0.566981 0.086376 O\n0.807463 0.933019 0.586376 O\n0.192537 0.433019 0.913624 O\n0.609683 0.304788 0.010889 O\n0.390317 0.804788 0.489111 O\n0.390317 0.695212 0.989111 O\n0.609683 0.195212 0.510889 O\n0.549093 0.171465 0.858009 O\n0.450907 0.671465 0.641991 O\n0.450907 0.828535 0.141991 O\n0.549093 0.328535 0.358009 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Cr",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-O-P",
"density": 1.9321256026144933,
"density_atomic": 0.10392063470496522,
"volume": 1385.6728301248513,
"volume_molar": 5.794942243277377,
"formula_full": "Cr4 P12 H64 C12 N4 O48",
"formula_reduced": "CrP3H16C3NO12",
"formula_anonymous": "ABC3D3E12F16",
"energy": -889.2580915200001,
"energy_per_atom": -6.175403413333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -846.84209152,
"band_gap": 2.7993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.2873742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.742000Z",
"spacegroup": 14
},
{
"id": "mp-5053",
"created_at": "2022-09-04T14:42:43.701140Z",
"structure_string": "K24 Cr24 F96\n1.0\n7.584264 0.000000 0.000000\n0.000000 16.076028 0.000000\n0.000000 0.000000 18.710525\nK Cr F\n24 24 96\ndirect\n0.750000 0.543199 0.968437 K\n0.250000 0.456801 0.031563 K\n0.750000 0.043199 0.531563 K\n0.250000 0.956801 0.468437 K\n0.250000 0.039320 0.023195 K\n0.750000 0.960680 0.976805 K\n0.250000 0.539320 0.476805 K\n0.750000 0.460680 0.523195 K\n0.250000 0.069803 0.679869 K\n0.750000 0.930197 0.320131 K\n0.250000 0.569803 0.820131 K\n0.750000 0.430197 0.179869 K\n0.250000 0.399104 0.665671 K\n0.750000 0.600896 0.334329 K\n0.250000 0.899104 0.834329 K\n0.750000 0.100896 0.165671 K\n0.250000 0.281878 0.210222 K\n0.750000 0.718122 0.789778 K\n0.250000 0.781878 0.289778 K\n0.750000 0.218122 0.710222 K\n0.750000 0.459422 0.714702 K\n0.250000 0.540578 0.285298 K\n0.750000 0.959422 0.785298 K\n0.250000 0.040578 0.214702 K\n0.499288 0.131807 0.868980 Cr\n0.999288 0.868193 0.131020 Cr\n0.000712 0.631807 0.631020 Cr\n0.500712 0.368193 0.368980 Cr\n0.500712 0.868193 0.131020 Cr\n0.000712 0.131807 0.868980 Cr\n0.999288 0.368193 0.368980 Cr\n0.499288 0.631807 0.631020 Cr\n0.497973 0.364057 0.873790 Cr\n0.997973 0.635943 0.126210 Cr\n0.002027 0.864057 0.626210 Cr\n0.502027 0.135943 0.373790 Cr\n0.502027 0.635943 0.126210 Cr\n0.002027 0.364057 0.873790 Cr\n0.997973 0.135943 0.373790 Cr\n0.497973 0.864057 0.626210 Cr\n0.499046 0.247225 0.046973 Cr\n0.999046 0.752775 0.953027 Cr\n0.000954 0.747225 0.453027 Cr\n0.500954 0.252775 0.546973 Cr\n0.500954 0.752775 0.953027 Cr\n0.000954 0.247225 0.046973 Cr\n0.999046 0.252775 0.546973 Cr\n0.499046 0.747225 0.453027 Cr\n0.541047 0.096897 0.773540 F\n0.041047 0.903103 0.226460 F\n0.958953 0.596897 0.726460 F\n0.458953 0.403103 0.273540 F\n0.458953 0.903103 0.226460 F\n0.958953 0.096897 0.773540 F\n0.041047 0.403103 0.273540 F\n0.541047 0.596897 0.726460 F\n0.458420 0.163645 0.969963 F\n0.958420 0.836355 0.030037 F\n0.041580 0.663645 0.530037 F\n0.541580 0.336355 0.469963 F\n0.541580 0.836355 0.030037 F\n0.041580 0.163645 0.969963 F\n0.958420 0.336355 0.469963 F\n0.458420 0.663645 0.530037 F\n0.461496 0.019355 0.899114 F\n0.961496 0.980645 0.100886 F\n0.038504 0.519355 0.600886 F\n0.538504 0.480645 0.399114 F\n0.538504 0.980645 0.100886 F\n0.038504 0.019355 0.899114 F\n0.961496 0.480645 0.399114 F\n0.461496 0.519355 0.600886 F\n0.548813 0.248369 0.840050 F\n0.048813 0.751631 0.159950 F\n0.951187 0.748369 0.659950 F\n0.451187 0.251631 0.340050 F\n0.451187 0.751631 0.159950 F\n0.951187 0.248369 0.840050 F\n0.048813 0.251631 0.340050 F\n0.548813 0.748369 0.659950 F\n0.460308 0.399001 0.778019 F\n0.960308 0.600999 0.221981 F\n0.039692 0.899001 0.721981 F\n0.539692 0.100999 0.278019 F\n0.539692 0.600999 0.221981 F\n0.039692 0.399001 0.778019 F\n0.960308 0.100999 0.278019 F\n0.460308 0.899001 0.721981 F\n0.750000 0.113903 0.893607 F\n0.250000 0.886097 0.106393 F\n0.750000 0.613903 0.606393 F\n0.250000 0.386097 0.393607 F\n0.750000 0.393790 0.859665 F\n0.250000 0.606210 0.140335 F\n0.750000 0.893790 0.640335 F\n0.250000 0.106210 0.359665 F\n0.250000 0.147719 0.845193 F\n0.750000 0.852281 0.154807 F\n0.250000 0.647719 0.654807 F\n0.750000 0.352281 0.345193 F\n0.250000 0.333511 0.888808 F\n0.750000 0.666489 0.111192 F\n0.250000 0.833511 0.611192 F\n0.750000 0.166489 0.388808 F\n0.457441 0.473238 0.909353 F\n0.957441 0.526762 0.090647 F\n0.042559 0.973238 0.590647 F\n0.542559 0.026762 0.409353 F\n0.542559 0.526762 0.090647 F\n0.042559 0.473238 0.909353 F\n0.957441 0.026762 0.409353 F\n0.457441 0.973238 0.590647 F\n0.250000 0.281208 0.039155 F\n0.750000 0.718792 0.960845 F\n0.250000 0.781208 0.460845 F\n0.750000 0.218792 0.539155 F\n0.442115 0.163734 0.115778 F\n0.942115 0.836266 0.884222 F\n0.057885 0.663734 0.384222 F\n0.557885 0.336266 0.615778 F\n0.557885 0.836266 0.884222 F\n0.057885 0.163734 0.115778 F\n0.942115 0.336266 0.615778 F\n0.442115 0.663734 0.384222 F\n0.552032 0.331977 0.973719 F\n0.052032 0.668023 0.026281 F\n0.947968 0.831977 0.526281 F\n0.447968 0.168023 0.473719 F\n0.447968 0.668023 0.026281 F\n0.947968 0.331977 0.973719 F\n0.052032 0.168023 0.473719 F\n0.552032 0.831977 0.526281 F\n0.519631 0.327882 0.119806 F\n0.019631 0.672118 0.880194 F\n0.980369 0.827882 0.380194 F\n0.480369 0.172118 0.619806 F\n0.480369 0.672118 0.880194 F\n0.980369 0.327882 0.119806 F\n0.019631 0.172118 0.619806 F\n0.519631 0.827882 0.380194 F\n0.750000 0.213276 0.052468 F\n0.250000 0.786724 0.947532 F\n0.750000 0.713276 0.447532 F\n0.250000 0.286724 0.552468 F\n",
"nsites": 144,
"nelements": 3,
"elements": [
"K",
"Cr",
"F"
],
"chemical_system": "Cr-F-K",
"density": 2.9189554296864553,
"density_atomic": 0.06312251913673902,
"volume": 2281.277774862887,
"volume_molar": 9.540399911724926,
"formula_full": "K24 Cr24 F96",
"formula_reduced": "KCrF4",
"formula_anonymous": "ABC4",
"energy": -889.23746838,
"energy_per_atom": -6.175260197083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -796.90946838,
"band_gap": 2.9232,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.4096593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.497000Z",
"spacegroup": 62
},
{
"id": "mp-1205043",
"created_at": "2022-09-04T14:48:04.855975Z",
"structure_string": "Rb14 Fe14 P16 H8 O72\n1.0\n8.331927 0.000000 0.000000\n0.000000 22.542219 0.000000\n-3.275132 0.000000 9.588628\nRb Fe P H O\n14 14 16 8 72\ndirect\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.368459 0.855250 0.233024 Rb\n0.631541 0.355250 0.266976 Rb\n0.631541 0.144750 0.766976 Rb\n0.368459 0.644750 0.733024 Rb\n0.072485 0.756913 0.398725 Rb\n0.927515 0.256913 0.101275 Rb\n0.927515 0.243087 0.601275 Rb\n0.072485 0.743087 0.898725 Rb\n0.877445 0.935431 0.391762 Rb\n0.122555 0.435431 0.108238 Rb\n0.122555 0.064569 0.608238 Rb\n0.877445 0.564569 0.891762 Rb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.603843 0.077882 0.384512 Fe\n0.396157 0.577882 0.115488 Fe\n0.396157 0.922118 0.615488 Fe\n0.603843 0.422118 0.884512 Fe\n0.484324 0.166450 0.078597 Fe\n0.515676 0.666450 0.421403 Fe\n0.515676 0.833550 0.921403 Fe\n0.484324 0.333550 0.578597 Fe\n0.220252 0.124389 0.216414 Fe\n0.779748 0.624389 0.283586 Fe\n0.779748 0.875611 0.783586 Fe\n0.220252 0.375611 0.716414 Fe\n0.501633 0.212334 0.375992 P\n0.498367 0.712334 0.124008 P\n0.498367 0.787666 0.624008 P\n0.501633 0.287666 0.875992 P\n0.156988 0.134155 0.926608 P\n0.843012 0.634155 0.573392 P\n0.843012 0.865845 0.073392 P\n0.156988 0.365845 0.426608 P\n0.841918 0.091444 0.188841 P\n0.158082 0.591444 0.311159 P\n0.158082 0.908556 0.811159 P\n0.841918 0.408556 0.688841 P\n0.307437 0.994943 0.318935 P\n0.692563 0.494943 0.181065 P\n0.692563 0.005057 0.681065 P\n0.307437 0.505057 0.818935 P\n0.253891 0.187042 0.491578 H\n0.746109 0.687042 0.008422 H\n0.746109 0.812958 0.508422 H\n0.253891 0.312958 0.991578 H\n0.284986 0.218924 0.631864 H\n0.715014 0.718924 0.868136 H\n0.715014 0.781076 0.368136 H\n0.284986 0.281076 0.131864 H\n0.610667 0.160873 0.463886 O\n0.389333 0.660873 0.036114 O\n0.389333 0.839127 0.536114 O\n0.610667 0.339127 0.963886 O\n0.308895 0.196425 0.338548 O\n0.691105 0.696425 0.161452 O\n0.691105 0.803575 0.661452 O\n0.308895 0.303575 0.838548 O\n0.548116 0.224087 0.240770 O\n0.451884 0.724087 0.259230 O\n0.451884 0.775913 0.759230 O\n0.548116 0.275913 0.740770 O\n0.457043 0.730152 0.537034 O\n0.542957 0.230152 0.962966 O\n0.542957 0.269848 0.462966 O\n0.457043 0.769848 0.037034 O\n0.109842 0.082011 0.012700 O\n0.890158 0.582011 0.487300 O\n0.890158 0.917989 0.987300 O\n0.109842 0.417989 0.512700 O\n0.011696 0.151586 0.799449 O\n0.988304 0.651586 0.700551 O\n0.988304 0.848414 0.200551 O\n0.011696 0.348414 0.299449 O\n0.212966 0.183559 0.045871 O\n0.787034 0.683559 0.454129 O\n0.787034 0.816441 0.954129 O\n0.212966 0.316441 0.545871 O\n0.327722 0.119867 0.900832 O\n0.672278 0.619867 0.599168 O\n0.672278 0.880133 0.099168 O\n0.327722 0.380133 0.400832 O\n0.881118 0.031682 0.131063 O\n0.118882 0.531682 0.368937 O\n0.118882 0.968318 0.868937 O\n0.881118 0.468318 0.631063 O\n0.688287 0.121341 0.078836 O\n0.311713 0.621341 0.421164 O\n0.311713 0.878659 0.921164 O\n0.688287 0.378659 0.578836 O\n0.803736 0.076173 0.326436 O\n0.196264 0.576173 0.173564 O\n0.196264 0.923827 0.673564 O\n0.803736 0.423827 0.826436 O\n0.989906 0.136732 0.224788 O\n0.010094 0.636732 0.275212 O\n0.010094 0.863268 0.775212 O\n0.989906 0.363268 0.724788 O\n0.726534 0.050996 0.578795 O\n0.273466 0.550996 0.921205 O\n0.273466 0.949004 0.421205 O\n0.726534 0.449004 0.078795 O\n0.257717 0.058239 0.356131 O\n0.742283 0.558239 0.143869 O\n0.742283 0.941761 0.643869 O\n0.257717 0.441761 0.856131 O\n0.501182 0.995519 0.336271 O\n0.498818 0.495519 0.163729 O\n0.498818 0.004481 0.663729 O\n0.501182 0.504481 0.836271 O\n0.204689 0.976771 0.168219 O\n0.795311 0.476771 0.331781 O\n0.795311 0.023229 0.831781 O\n0.204689 0.523229 0.668219 O\n0.446570 0.106477 0.207891 O\n0.553430 0.606477 0.292109 O\n0.553430 0.893523 0.792109 O\n0.446570 0.393523 0.707891 O\n0.240861 0.181659 0.584883 O\n0.759139 0.681659 0.915117 O\n0.759139 0.818341 0.415117 O\n0.240861 0.318341 0.084883 O\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Rb",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P-Rb",
"density": 3.350680396955301,
"density_atomic": 0.06885303590550491,
"volume": 1800.9372915695355,
"volume_molar": 8.746369249810407,
"formula_full": "Rb14 Fe14 P16 H8 O72",
"formula_reduced": "Rb7Fe7P8(HO9)4",
"formula_anonymous": "A4B7C7D8E36",
"energy": -888.99422434,
"energy_per_atom": -7.169308260806451,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -807.94622434,
"band_gap": 0.0021999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0994147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.366000Z",
"spacegroup": 14
},
{
"id": "mp-1247426",
"created_at": "2022-09-04T14:39:23.035564Z",
"structure_string": "Zn16 Si40 N64\n1.0\n10.717049 0.000000 0.000000\n0.000000 9.833000 0.000000\n0.000000 0.000000 13.487965\nZn Si N\n16 40 64\ndirect\n0.079213 0.133652 0.018887 Zn\n0.579213 0.366348 0.981113 Zn\n0.920787 0.633652 0.481113 Zn\n0.420787 0.866348 0.518887 Zn\n0.920787 0.866348 0.981113 Zn\n0.420787 0.633652 0.018887 Zn\n0.079213 0.366348 0.518887 Zn\n0.579213 0.133652 0.481113 Zn\n0.348620 0.093173 0.043258 Zn\n0.848620 0.406827 0.956742 Zn\n0.651380 0.593173 0.456742 Zn\n0.151380 0.906827 0.543258 Zn\n0.651380 0.906827 0.956742 Zn\n0.151380 0.593173 0.043258 Zn\n0.348620 0.406827 0.543258 Zn\n0.848620 0.093173 0.456742 Zn\n0.397915 0.236159 0.838624 Si\n0.897915 0.263841 0.161376 Si\n0.602085 0.736159 0.661376 Si\n0.102085 0.763841 0.338624 Si\n0.602085 0.763841 0.161376 Si\n0.102085 0.736159 0.838624 Si\n0.397915 0.263841 0.338624 Si\n0.897915 0.236159 0.661376 Si\n0.163141 0.239203 0.720919 Si\n0.663141 0.260797 0.279081 Si\n0.836859 0.739203 0.779081 Si\n0.336859 0.760797 0.220919 Si\n0.836859 0.760797 0.279081 Si\n0.336859 0.739203 0.720919 Si\n0.163141 0.260797 0.220919 Si\n0.663141 0.239203 0.779081 Si\n0.253857 0.979751 0.836884 Si\n0.753857 0.520249 0.163116 Si\n0.746143 0.479751 0.663116 Si\n0.246143 0.020249 0.336884 Si\n0.746143 0.020249 0.163116 Si\n0.246143 0.479751 0.836884 Si\n0.253857 0.520249 0.336884 Si\n0.753857 0.979751 0.663116 Si\n0.983719 0.005155 0.785519 Si\n0.483719 0.494845 0.214481 Si\n0.016281 0.505155 0.714481 Si\n0.516281 0.994845 0.285519 Si\n0.016281 0.994845 0.214481 Si\n0.516281 0.505155 0.785519 Si\n0.983719 0.494845 0.285519 Si\n0.483719 0.005155 0.714481 Si\n0.825475 0.144565 0.962396 Si\n0.325475 0.355435 0.037604 Si\n0.174525 0.644565 0.537604 Si\n0.674525 0.855435 0.462396 Si\n0.174525 0.855435 0.037604 Si\n0.674525 0.644565 0.962396 Si\n0.825475 0.355435 0.462396 Si\n0.325475 0.144565 0.537604 Si\n0.920769 0.253699 0.034670 N\n0.420769 0.246301 0.965330 N\n0.079231 0.753699 0.465330 N\n0.579231 0.746301 0.534670 N\n0.079231 0.746301 0.965330 N\n0.579231 0.753699 0.034670 N\n0.920769 0.246301 0.534670 N\n0.420769 0.253699 0.465330 N\n0.938582 0.048898 0.902951 N\n0.438582 0.451102 0.097049 N\n0.061418 0.548898 0.597049 N\n0.561418 0.951102 0.402951 N\n0.061418 0.951102 0.097049 N\n0.561418 0.548898 0.902951 N\n0.938582 0.451102 0.402951 N\n0.438582 0.048898 0.597049 N\n0.729819 0.260142 0.896992 N\n0.229819 0.239858 0.103008 N\n0.270181 0.760142 0.603008 N\n0.770181 0.739858 0.396992 N\n0.270181 0.739858 0.103008 N\n0.770181 0.760142 0.896992 N\n0.729819 0.239858 0.396992 N\n0.229819 0.260142 0.603008 N\n0.261220 0.963012 0.963819 N\n0.761220 0.536988 0.036181 N\n0.738780 0.463012 0.536181 N\n0.238780 0.036988 0.463819 N\n0.738780 0.036988 0.036181 N\n0.238780 0.463012 0.963819 N\n0.261220 0.536988 0.463819 N\n0.761220 0.963012 0.536181 N\n0.022699 0.146811 0.712182 N\n0.522699 0.353189 0.287818 N\n0.977301 0.646811 0.787818 N\n0.477301 0.853189 0.212182 N\n0.977301 0.853189 0.287818 N\n0.477301 0.646811 0.712182 N\n0.022699 0.353189 0.212182 N\n0.522699 0.146811 0.787818 N\n0.373079 0.899798 0.771412 N\n0.873079 0.600202 0.228588 N\n0.626921 0.399798 0.728588 N\n0.126921 0.100202 0.271412 N\n0.626921 0.100202 0.228588 N\n0.126921 0.399798 0.771412 N\n0.373079 0.600202 0.271412 N\n0.873079 0.899798 0.728588 N\n0.260154 0.152837 0.804421 N\n0.760154 0.347163 0.195579 N\n0.739846 0.652837 0.695579 N\n0.239846 0.847163 0.304421 N\n0.739846 0.847163 0.195579 N\n0.239846 0.652837 0.804421 N\n0.260154 0.347163 0.304421 N\n0.760154 0.152837 0.695579 N\n0.116663 0.903382 0.795048 N\n0.616663 0.596618 0.204952 N\n0.883337 0.403382 0.704952 N\n0.383337 0.096618 0.295048 N\n0.883337 0.096618 0.204952 N\n0.383337 0.403382 0.795048 N\n0.116663 0.596618 0.295048 N\n0.616663 0.903382 0.704952 N\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Zn",
"Si",
"N"
],
"chemical_system": "N-Si-Zn",
"density": 3.582359761592831,
"density_atomic": 0.08442548421608895,
"volume": 1421.3717707896974,
"volume_molar": 7.133084063321678,
"formula_full": "Zn16 Si40 N64",
"formula_reduced": "Zn2Si5N8",
"formula_anonymous": "A2B5C8",
"energy": -888.04556329,
"energy_per_atom": -7.400379694083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.94156329,
"band_gap": 1.9910999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0123061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.913000Z",
"spacegroup": 61
},
{
"id": "mp-694189",
"created_at": "2022-09-04T14:39:40.767986Z",
"structure_string": "Co12 Sn4 C48 Cl4 O48\n1.0\n16.452117 0.000000 0.000000\n0.000000 8.590532 0.000000\n0.000000 4.495834 15.879468\nCo Sn C Cl O\n12 4 48 4 48\ndirect\n0.622079 0.068292 0.750872 Co\n0.122079 0.931708 0.749128 Co\n0.377921 0.931708 0.249128 Co\n0.877921 0.068292 0.250872 Co\n0.846188 0.169230 0.883763 Co\n0.346188 0.830770 0.616237 Co\n0.153812 0.830770 0.116237 Co\n0.653812 0.169230 0.383763 Co\n0.677747 0.758364 0.008036 Co\n0.177747 0.241636 0.491964 Co\n0.322253 0.241636 0.991964 Co\n0.822253 0.758364 0.508036 Co\n0.737667 0.947251 0.864448 Sn\n0.237667 0.052749 0.635552 Sn\n0.262333 0.052749 0.135552 Sn\n0.762333 0.947251 0.364448 Sn\n0.619750 0.867725 0.739957 C\n0.119750 0.132275 0.760043 C\n0.380250 0.132275 0.260043 C\n0.880250 0.867725 0.239957 C\n0.548872 0.153601 0.672633 C\n0.048872 0.846399 0.827367 C\n0.451128 0.846399 0.327367 C\n0.951128 0.153601 0.172633 C\n0.698359 0.205461 0.699903 C\n0.198359 0.794539 0.800097 C\n0.301641 0.794539 0.300097 C\n0.801641 0.205461 0.199903 C\n0.567703 0.103660 0.836741 C\n0.067703 0.896340 0.663259 C\n0.432297 0.896340 0.163259 C\n0.932297 0.103660 0.336741 C\n0.881933 0.145361 0.786229 C\n0.381933 0.854639 0.713771 C\n0.118067 0.854639 0.213771 C\n0.618067 0.145361 0.286229 C\n0.760148 0.292999 0.887171 C\n0.260148 0.707001 0.612829 C\n0.239852 0.707001 0.112829 C\n0.739852 0.292999 0.387171 C\n0.917750 0.319785 0.888921 C\n0.417750 0.680215 0.611079 C\n0.082250 0.680215 0.111079 C\n0.582250 0.319785 0.388921 C\n0.876932 0.030289 0.979054 C\n0.376932 0.969711 0.520946 C\n0.123068 0.969711 0.020946 C\n0.623068 0.030289 0.479054 C\n0.601598 0.695273 0.947372 C\n0.101598 0.304727 0.552628 C\n0.398402 0.304727 0.052628 C\n0.898402 0.695273 0.447372 C\n0.665469 0.946850 0.030837 C\n0.165469 0.053150 0.469163 C\n0.334531 0.053150 0.969163 C\n0.834531 0.946850 0.530837 C\n0.638403 0.642096 0.105825 C\n0.138403 0.357904 0.394175 C\n0.361597 0.357904 0.894175 C\n0.861597 0.642096 0.605825 C\n0.771837 0.651781 0.016653 C\n0.271837 0.348219 0.483347 C\n0.228163 0.348219 0.983347 C\n0.728163 0.651781 0.516653 C\n0.812699 0.767637 0.801567 Cl\n0.312699 0.232363 0.698433 Cl\n0.187301 0.232363 0.198433 Cl\n0.687301 0.767637 0.301567 Cl\n0.614480 0.739234 0.730699 O\n0.114480 0.260766 0.769301 O\n0.385520 0.260766 0.269301 O\n0.885520 0.739234 0.230699 O\n0.504107 0.212601 0.619129 O\n0.004107 0.787399 0.880871 O\n0.495893 0.787399 0.380871 O\n0.995893 0.212601 0.119129 O\n0.744366 0.302129 0.663935 O\n0.244366 0.697871 0.836065 O\n0.255634 0.697871 0.336065 O\n0.755634 0.302129 0.163935 O\n0.527644 0.129137 0.889576 O\n0.027644 0.870863 0.610424 O\n0.472356 0.870863 0.110424 O\n0.972356 0.129137 0.389576 O\n0.908145 0.138394 0.722140 O\n0.408145 0.861606 0.777860 O\n0.091855 0.861606 0.277860 O\n0.591855 0.138394 0.222140 O\n0.707161 0.379200 0.891578 O\n0.207161 0.620800 0.608422 O\n0.292839 0.620800 0.108422 O\n0.792839 0.379200 0.391578 O\n0.963404 0.419671 0.892653 O\n0.463404 0.580329 0.607347 O\n0.036596 0.580329 0.107347 O\n0.536596 0.419671 0.392653 O\n0.903557 0.949605 0.041561 O\n0.403557 0.050395 0.458439 O\n0.096443 0.050395 0.958439 O\n0.596443 0.949605 0.541561 O\n0.549193 0.647617 0.913840 O\n0.049193 0.352383 0.586160 O\n0.450807 0.352383 0.086160 O\n0.950807 0.647617 0.413840 O\n0.654438 0.067431 0.047856 O\n0.154438 0.932569 0.452144 O\n0.345562 0.932569 0.952144 O\n0.845562 0.067431 0.547856 O\n0.610828 0.566146 0.168435 O\n0.110828 0.433854 0.331565 O\n0.389172 0.433854 0.831565 O\n0.889172 0.566146 0.668435 O\n0.829682 0.572019 0.026854 O\n0.329682 0.427981 0.473146 O\n0.170318 0.427981 0.973146 O\n0.670318 0.572019 0.526854 O\n",
"nsites": 116,
"nelements": 5,
"elements": [
"Co",
"Sn",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-O-Sn",
"density": 1.9742933165367558,
"density_atomic": 0.05168686501303424,
"volume": 2244.283919536375,
"volume_molar": 11.651201438666003,
"formula_full": "Co12 Sn4 C48 Cl4 O48",
"formula_reduced": "Co3SnC12ClO12",
"formula_anonymous": "ABC3D12E12",
"energy": -887.26913913,
"energy_per_atom": -7.648871889051724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -832.18113913,
"band_gap": 3.2736,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2114179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.644000Z",
"spacegroup": 14
},
{
"id": "mp-1180394",
"created_at": "2022-09-04T14:43:07.291106Z",
"structure_string": "Pr4 Hf6 Mo18 O72\n1.0\n4.978815 2.874520 19.964637\n-4.978803 2.874543 19.964630\n0.000026 -5.749041 19.964630\nPr Hf Mo O\n4 6 18 72\ndirect\n0.803923 0.803875 0.803875 Pr\n0.303923 0.303875 0.303875 Pr\n0.196077 0.196125 0.196125 Pr\n0.696077 0.696125 0.696125 Pr\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 -0.000000 Hf\n0.095968 0.095995 0.095984 Hf\n0.595968 0.595984 0.595995 Hf\n0.904032 0.904005 0.904016 Hf\n0.404032 0.404016 0.404005 Hf\n0.844961 0.377774 0.202318 Mo\n0.377773 0.202313 0.844965 Mo\n0.202318 0.844965 0.377767 Mo\n0.344961 0.702318 0.877774 Mo\n0.702318 0.877767 0.344965 Mo\n0.877773 0.344965 0.702313 Mo\n0.155039 0.622226 0.797682 Mo\n0.622227 0.797687 0.155035 Mo\n0.797682 0.155035 0.622233 Mo\n0.655039 0.297682 0.122226 Mo\n0.297682 0.122233 0.655035 Mo\n0.122227 0.655035 0.297687 Mo\n0.250000 0.967107 0.532893 Mo\n0.967097 0.532900 0.250003 Mo\n0.532903 0.249997 0.967100 Mo\n0.750000 0.032893 0.467107 Mo\n0.032903 0.467100 0.749997 Mo\n0.467097 0.750003 0.032900 Mo\n0.775497 0.569419 0.064894 O\n0.569422 0.064892 0.775497 O\n0.064898 0.775495 0.569418 O\n0.275497 0.564894 0.069419 O\n0.564898 0.069418 0.275495 O\n0.069422 0.275497 0.564892 O\n0.224503 0.430581 0.935106 O\n0.430578 0.935108 0.224503 O\n0.935102 0.224505 0.430582 O\n0.724503 0.435106 0.930581 O\n0.435102 0.930582 0.724505 O\n0.930578 0.724503 0.435108 O\n0.993638 0.341781 0.159307 O\n0.341777 0.159310 0.993639 O\n0.159306 0.993641 0.341780 O\n0.493638 0.659307 0.841781 O\n0.659306 0.841780 0.493641 O\n0.841777 0.493639 0.659310 O\n0.006362 0.658219 0.840693 O\n0.658223 0.840690 0.006361 O\n0.840694 0.006359 0.658220 O\n0.506362 0.340693 0.158219 O\n0.340694 0.158220 0.506359 O\n0.158223 0.506361 0.340690 O\n0.927123 0.238738 0.186292 O\n0.238732 0.186287 0.927133 O\n0.186284 0.927132 0.238737 O\n0.427123 0.686292 0.738738 O\n0.686284 0.738737 0.427132 O\n0.738732 0.427133 0.686288 O\n0.072877 0.761262 0.813708 O\n0.761268 0.813712 0.072867 O\n0.813716 0.072868 0.761263 O\n0.572877 0.313708 0.261262 O\n0.313716 0.261263 0.572868 O\n0.261268 0.572867 0.313713 O\n0.681693 0.362118 0.399032 O\n0.362121 0.399032 0.681692 O\n0.399032 0.681693 0.362120 O\n0.181693 0.899032 0.862118 O\n0.899032 0.862120 0.181693 O\n0.862121 0.181692 0.899032 O\n0.318307 0.637882 0.600968 O\n0.637879 0.600968 0.318308 O\n0.600968 0.318307 0.637880 O\n0.818307 0.100968 0.137882 O\n0.100968 0.137880 0.818307 O\n0.137879 0.818308 0.100968 O\n0.078310 0.959502 0.726789 O\n0.959504 0.726791 0.078303 O\n0.726798 0.078300 0.959497 O\n0.578310 0.226789 0.459502 O\n0.226798 0.459497 0.578300 O\n0.459504 0.578303 0.226791 O\n0.921690 0.040498 0.273211 O\n0.040495 0.273209 0.921697 O\n0.273202 0.921700 0.040503 O\n0.421690 0.773211 0.540498 O\n0.773202 0.540503 0.421700 O\n0.540496 0.421697 0.773209 O\n0.197685 0.062194 0.420114 O\n0.062187 0.420116 0.197691 O\n0.420115 0.197690 0.062190 O\n0.697685 0.920114 0.562194 O\n0.920115 0.562190 0.697690 O\n0.562187 0.697691 0.920116 O\n0.802315 0.937806 0.579886 O\n0.937813 0.579884 0.802309 O\n0.579885 0.802310 0.937810 O\n0.302315 0.079886 0.437806 O\n0.079885 0.437810 0.302310 O\n0.437813 0.302309 0.079884 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Pr",
"Hf",
"Mo",
"O"
],
"chemical_system": "Hf-Mo-O-Pr",
"density": 4.371731549416064,
"density_atomic": 0.05833054078488772,
"volume": 1714.3677849444525,
"volume_molar": 10.324164115344903,
"formula_full": "Pr4 Hf6 Mo18 O72",
"formula_reduced": "Pr2Hf3(MoO4)9",
"formula_anonymous": "A2B3C9D36",
"energy": -887.2212103,
"energy_per_atom": -8.872212103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -780.1212103,
"band_gap": 3.704,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.313000Z",
"spacegroup": 167
},
{
"id": "mp-757767",
"created_at": "2022-09-04T14:47:32.808778Z",
"structure_string": "Li32 Mn8 P16 O72\n1.0\n6.753744 0.000000 0.000000\n0.000000 14.209890 0.000000\n0.000000 0.000000 14.603739\nLi Mn P O\n32 8 16 72\ndirect\n0.222144 0.997119 0.004477 Li\n0.722144 0.502881 0.004477 Li\n0.754500 0.752799 0.026937 Li\n0.254500 0.747201 0.026937 Li\n0.999707 0.367620 0.127782 Li\n0.499707 0.132380 0.127782 Li\n0.817183 0.971850 0.226115 Li\n0.317183 0.528150 0.226115 Li\n0.817183 0.471850 0.273885 Li\n0.317183 0.028150 0.273885 Li\n0.999707 0.867620 0.372218 Li\n0.499707 0.632380 0.372218 Li\n0.754500 0.252799 0.473063 Li\n0.254500 0.247201 0.473063 Li\n0.222144 0.497119 0.495523 Li\n0.722144 0.002881 0.495523 Li\n0.277856 0.997119 0.504477 Li\n0.777856 0.502881 0.504477 Li\n0.745500 0.752799 0.526937 Li\n0.245500 0.747201 0.526937 Li\n0.500293 0.367620 0.627782 Li\n0.000293 0.132380 0.627782 Li\n0.682817 0.971850 0.726115 Li\n0.182817 0.528150 0.726115 Li\n0.682817 0.471850 0.773885 Li\n0.182817 0.028150 0.773885 Li\n0.500293 0.867620 0.872218 Li\n0.000293 0.632380 0.872218 Li\n0.745500 0.252799 0.973063 Li\n0.245500 0.247201 0.973063 Li\n0.277856 0.497119 0.995523 Li\n0.777856 0.002881 0.995523 Li\n0.248347 0.751533 0.234578 Mn\n0.748347 0.748467 0.234578 Mn\n0.248347 0.251533 0.265422 Mn\n0.748347 0.248467 0.265422 Mn\n0.251653 0.751533 0.734578 Mn\n0.751653 0.748467 0.734578 Mn\n0.251653 0.251533 0.765422 Mn\n0.751653 0.248467 0.765422 Mn\n0.499402 0.895969 0.114167 P\n0.999402 0.604031 0.114167 P\n0.497200 0.359677 0.117379 P\n0.997200 0.140323 0.117379 P\n0.497200 0.859677 0.382621 P\n0.997200 0.640323 0.382621 P\n0.499402 0.395969 0.385833 P\n0.999402 0.104031 0.385833 P\n0.000598 0.895969 0.614167 P\n0.500598 0.604031 0.614167 P\n0.002800 0.359677 0.617379 P\n0.502800 0.140323 0.617379 P\n0.002800 0.859677 0.882621 P\n0.502800 0.640323 0.882621 P\n0.000598 0.395969 0.885833 P\n0.500598 0.104031 0.885833 P\n0.502303 0.910825 0.010302 O\n0.002303 0.589175 0.010302 O\n0.994822 0.215779 0.042378 O\n0.494822 0.284221 0.042378 O\n0.492292 0.461794 0.083127 O\n0.992292 0.038206 0.083127 O\n0.310930 0.835022 0.133173 O\n0.810930 0.664978 0.133173 O\n0.693422 0.839444 0.136979 O\n0.193422 0.660556 0.136979 O\n0.501320 0.987548 0.170935 O\n0.001320 0.512452 0.170935 O\n0.691550 0.349630 0.176330 O\n0.191550 0.150370 0.176330 O\n0.307242 0.351162 0.179136 O\n0.807242 0.148838 0.179136 O\n0.997004 0.800442 0.244280 O\n0.497004 0.699558 0.244280 O\n0.997004 0.300442 0.255720 O\n0.497004 0.199558 0.255720 O\n0.307242 0.851162 0.320864 O\n0.807242 0.648838 0.320864 O\n0.691550 0.849630 0.323670 O\n0.191550 0.650370 0.323670 O\n0.501320 0.487548 0.329065 O\n0.001320 0.012452 0.329065 O\n0.693422 0.339444 0.363021 O\n0.193422 0.160556 0.363021 O\n0.310930 0.335022 0.366827 O\n0.810930 0.164978 0.366827 O\n0.492292 0.961794 0.416873 O\n0.992292 0.538206 0.416873 O\n0.494822 0.784221 0.457622 O\n0.994822 0.715779 0.457622 O\n0.502303 0.410825 0.489698 O\n0.002303 0.089175 0.489698 O\n0.997697 0.910825 0.510302 O\n0.497697 0.589175 0.510302 O\n0.005178 0.284221 0.542378 O\n0.505178 0.215779 0.542378 O\n0.007708 0.461794 0.583127 O\n0.507708 0.038206 0.583127 O\n0.189070 0.835022 0.633173 O\n0.689070 0.664978 0.633173 O\n0.806578 0.839444 0.636979 O\n0.306578 0.660556 0.636979 O\n0.998680 0.987548 0.670935 O\n0.498680 0.512452 0.670935 O\n0.808450 0.349630 0.676330 O\n0.308450 0.150370 0.676330 O\n0.192758 0.351162 0.679136 O\n0.692758 0.148838 0.679136 O\n0.502996 0.800442 0.744280 O\n0.002996 0.699558 0.744280 O\n0.502996 0.300442 0.755720 O\n0.002996 0.199558 0.755720 O\n0.192758 0.851162 0.820864 O\n0.692758 0.648838 0.820864 O\n0.808450 0.849630 0.823670 O\n0.308450 0.650370 0.823670 O\n0.998680 0.487548 0.829065 O\n0.498680 0.012452 0.829065 O\n0.806578 0.339444 0.863021 O\n0.306578 0.160556 0.863021 O\n0.189070 0.335022 0.866827 O\n0.689070 0.164978 0.866827 O\n0.007708 0.961794 0.916873 O\n0.507708 0.538206 0.916873 O\n0.005178 0.784221 0.957622 O\n0.505178 0.715779 0.957622 O\n0.997697 0.410825 0.989698 O\n0.497697 0.089175 0.989698 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.735914365101426,
"density_atomic": 0.0913293982786985,
"volume": 1401.520237869064,
"volume_molar": 6.59386886752827,
"formula_full": "Li32 Mn8 P16 O72",
"formula_reduced": "Li4MnP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -887.08106266,
"energy_per_atom": -6.93032080203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -824.27306266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3099429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.156000Z",
"spacegroup": 61
},
{
"id": "mp-1202759",
"created_at": "2022-09-04T14:39:09.229639Z",
"structure_string": "La18 C18 O72\n1.0\n6.395745 -11.077755 0.000000\n6.395745 11.077755 0.000000\n0.000000 0.000000 10.079174\nLa C O\n18 18 72\ndirect\n0.895661 0.451119 0.259844 La\n0.555459 0.104339 0.259844 La\n0.548881 0.444541 0.259844 La\n0.895661 0.451119 0.740156 La\n0.555459 0.104339 0.740156 La\n0.548881 0.444541 0.740156 La\n0.227973 0.117336 0.243643 La\n0.889363 0.772027 0.243643 La\n0.882664 0.110637 0.243643 La\n0.227973 0.117336 0.756357 La\n0.889363 0.772027 0.756357 La\n0.882664 0.110637 0.756357 La\n0.213193 0.437565 0.244333 La\n0.224371 0.786807 0.244333 La\n0.562435 0.775629 0.244333 La\n0.213193 0.437565 0.755667 La\n0.224371 0.786807 0.755667 La\n0.562435 0.775629 0.755667 La\n0.174094 0.976892 0.500000 C\n0.802798 0.825906 0.500000 C\n0.023108 0.197202 0.500000 C\n0.778997 0.534660 0.500000 C\n0.755663 0.221003 0.500000 C\n0.465340 0.244337 0.500000 C\n0.133996 0.498476 0.500000 C\n0.364481 0.866004 0.500000 C\n0.501524 0.635519 0.500000 C\n0.086883 0.202206 0.000000 C\n0.115323 0.913117 0.000000 C\n0.797794 0.884677 0.000000 C\n0.442466 0.572566 0.000000 C\n0.130100 0.557534 0.000000 C\n0.427434 0.869900 0.000000 C\n0.845742 0.536214 0.000000 C\n0.690472 0.154258 0.000000 C\n0.463786 0.309528 0.000000 C\n0.179144 0.081307 0.500000 O\n0.902163 0.820856 0.500000 O\n0.918693 0.097837 0.500000 O\n0.173088 0.927878 0.387227 O\n0.754790 0.826912 0.387227 O\n0.072122 0.245210 0.387227 O\n0.173088 0.927878 0.612773 O\n0.754790 0.826912 0.612773 O\n0.072122 0.245210 0.612773 O\n0.834443 0.472732 0.500000 O\n0.638289 0.165557 0.500000 O\n0.527268 0.361711 0.500000 O\n0.812492 0.247959 0.387517 O\n0.435466 0.187508 0.387517 O\n0.752041 0.564534 0.387517 O\n0.812492 0.247959 0.612483 O\n0.435466 0.187508 0.612483 O\n0.752041 0.564534 0.612483 O\n0.233432 0.494418 0.500000 O\n0.260986 0.766568 0.500000 O\n0.505582 0.739014 0.500000 O\n0.084806 0.498498 0.387778 O\n0.413693 0.915194 0.387778 O\n0.501502 0.586307 0.387778 O\n0.084806 0.498498 0.612222 O\n0.413693 0.915194 0.612222 O\n0.501502 0.586307 0.612222 O\n0.166938 0.029762 0.000000 O\n0.862825 0.833062 0.000000 O\n0.970238 0.137175 0.000000 O\n0.144838 0.234703 0.111925 O\n0.089865 0.855162 0.111925 O\n0.765297 0.910135 0.111925 O\n0.144838 0.234703 0.888075 O\n0.089865 0.855162 0.888075 O\n0.765297 0.910135 0.888075 O\n0.185471 0.495533 0.000000 O\n0.310062 0.814529 0.000000 O\n0.504467 0.689938 0.000000 O\n0.412210 0.515404 0.112406 O\n0.103194 0.587790 0.112406 O\n0.484596 0.896806 0.112406 O\n0.412210 0.515404 0.887594 O\n0.103194 0.587790 0.887594 O\n0.484596 0.896806 0.887594 O\n0.848948 0.436222 0.000000 O\n0.587274 0.151052 0.000000 O\n0.563778 0.412726 0.000000 O\n0.845314 0.585342 0.112079 O\n0.740028 0.154686 0.112079 O\n0.414658 0.259972 0.112079 O\n0.845314 0.585342 0.887921 O\n0.740028 0.154686 0.887921 O\n0.414658 0.259972 0.887921 O\n0.666667 0.333333 0.237616 O\n0.666667 0.333333 0.762384 O\n0.000000 0.000000 0.255488 O\n0.000000 0.000000 0.744512 O\n0.333333 0.666667 0.259632 O\n0.333333 0.666667 0.740368 O\n0.340526 0.010110 0.193620 O\n0.669584 0.659474 0.193620 O\n0.989890 0.330416 0.193620 O\n0.340526 0.010110 0.806380 O\n0.669584 0.659474 0.806380 O\n0.989890 0.330416 0.806380 O\n0.326497 0.335007 0.304508 O\n0.008511 0.673503 0.304508 O\n0.664993 0.991489 0.304508 O\n0.326497 0.335007 0.695492 O\n0.008511 0.673503 0.695492 O\n0.664993 0.991489 0.695492 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"La",
"C",
"O"
],
"chemical_system": "C-La-O",
"density": 4.497674385670641,
"density_atomic": 0.07561812791944046,
"volume": 1428.2289574142521,
"volume_molar": 7.963885017645066,
"formula_full": "La18 C18 O72",
"formula_reduced": "LaCO4",
"formula_anonymous": "ABC4",
"energy": -886.9567929200002,
"energy_per_atom": -8.212562897407409,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -837.49279292,
"band_gap": 0.0405999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0255455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.525000Z",
"spacegroup": 174
}
]
}