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=volume&page=12161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=12159",
"results": [
{
"id": "mp-1228808",
"created_at": "2022-09-04T14:39:27.886119Z",
"structure_string": "Bi44 Se48 Cl36\n1.0\n0.034675 -8.271952 -0.009341\n-12.287596 -4.084032 0.178652\n-0.233485 -0.041672 -37.171905\nBi Se Cl\n44 48 36\ndirect\n0.242446 0.519473 0.296621 Bi\n0.757554 0.480527 0.703379 Bi\n0.551544 0.897332 0.618685 Bi\n0.448456 0.102668 0.381315 Bi\n0.448357 0.108865 0.719737 Bi\n0.551643 0.891135 0.280263 Bi\n0.392631 0.210655 0.486856 Bi\n0.607369 0.789345 0.513144 Bi\n0.193248 0.608376 0.090798 Bi\n0.806752 0.391624 0.909202 Bi\n0.641001 0.220394 0.600645 Bi\n0.138644 0.220127 0.600649 Bi\n0.358999 0.779606 0.399355 Bi\n0.861356 0.779873 0.399351 Bi\n0.100479 0.781919 0.900741 Bi\n0.899521 0.218081 0.099259 Bi\n0.507827 0.486910 0.200541 Bi\n0.007845 0.480811 0.203651 Bi\n0.492173 0.513090 0.799459 Bi\n0.992155 0.519189 0.796349 Bi\n0.618056 0.781972 0.900662 Bi\n0.381944 0.218028 0.099338 Bi\n0.742338 0.511663 0.298591 Bi\n0.257662 0.488337 0.701409 Bi\n0.907572 0.182978 0.506341 Bi\n0.092428 0.817022 0.493659 Bi\n0.948571 0.105220 0.719053 Bi\n0.051429 0.894780 0.280947 Bi\n0.562073 0.392361 0.410296 Bi\n0.049580 0.391565 0.410296 Bi\n0.437927 0.607639 0.589704 Bi\n0.950420 0.608435 0.589704 Bi\n0.302238 0.890769 0.780773 Bi\n0.801992 0.893036 0.780084 Bi\n0.697762 0.109231 0.219227 Bi\n0.198008 0.106964 0.219916 Bi\n0.694739 0.607545 0.090835 Bi\n0.305261 0.392455 0.909165 Bi\n0.198948 0.101812 0.882291 Bi\n0.801052 0.898188 0.117709 Bi\n0.351691 0.799062 0.004795 Bi\n0.851011 0.800926 0.006923 Bi\n0.648309 0.200938 0.995205 Bi\n0.148989 0.199074 0.993077 Bi\n0.652308 0.685146 0.968389 Se\n0.347692 0.314854 0.031611 Se\n0.160630 0.685478 0.968426 Se\n0.839370 0.314522 0.031574 Se\n0.192234 0.619128 0.229682 Se\n0.807766 0.380872 0.770318 Se\n0.452499 0.591847 0.039899 Se\n0.956146 0.585215 0.039076 Se\n0.547501 0.408153 0.960101 Se\n0.043854 0.414785 0.960924 Se\n0.293732 0.916088 0.925952 Se\n0.794335 0.914764 0.926027 Se\n0.706268 0.083912 0.074048 Se\n0.205665 0.085236 0.073973 Se\n0.657997 0.175409 0.425333 Se\n0.164814 0.174603 0.425481 Se\n0.342003 0.824591 0.574667 Se\n0.835186 0.825397 0.574519 Se\n0.694760 0.116692 0.772294 Se\n0.193051 0.114612 0.771855 Se\n0.305240 0.883308 0.227706 Se\n0.806949 0.885388 0.228145 Se\n0.457547 0.081906 0.574926 Se\n0.542453 0.918094 0.425074 Se\n0.557768 0.884389 0.727741 Se\n0.442232 0.115611 0.272259 Se\n0.088959 0.824913 0.075229 Se\n0.911041 0.175087 0.924771 Se\n0.290380 0.422186 0.461017 Se\n0.709620 0.577814 0.538983 Se\n0.588680 0.824049 0.075184 Se\n0.411320 0.175951 0.924816 Se\n0.055774 0.881694 0.727714 Se\n0.944226 0.118306 0.272286 Se\n0.555801 0.382641 0.269096 Se\n0.059189 0.380165 0.269977 Se\n0.444199 0.617359 0.730904 Se\n0.940811 0.619835 0.730023 Se\n0.590672 0.313848 0.533133 Se\n0.097314 0.314512 0.533140 Se\n0.409328 0.686152 0.466867 Se\n0.902686 0.685488 0.466860 Se\n0.801057 0.400136 0.461510 Se\n0.198943 0.599864 0.538490 Se\n0.956409 0.083547 0.576309 Se\n0.043591 0.916453 0.423691 Se\n0.693350 0.616839 0.230909 Se\n0.306650 0.383161 0.769091 Se\n0.445713 0.601299 0.885300 Cl\n0.943455 0.607462 0.885730 Cl\n0.554287 0.398701 0.114700 Cl\n0.056545 0.392538 0.114270 Cl\n0.510102 0.960152 0.834795 Cl\n0.489898 0.039849 0.165205 Cl\n0.841878 0.312655 0.192337 Cl\n0.158122 0.687345 0.807663 Cl\n0.087735 0.326638 0.852209 Cl\n0.582979 0.334958 0.851650 Cl\n0.912265 0.673362 0.147791 Cl\n0.417021 0.665042 0.148350 Cl\n0.339162 0.312070 0.192674 Cl\n0.660838 0.687930 0.807326 Cl\n0.027332 0.959710 0.834499 Cl\n0.972668 0.040290 0.165501 Cl\n0.307025 0.392328 0.615258 Cl\n0.692975 0.607672 0.384742 Cl\n0.729278 0.040947 0.665514 Cl\n0.232996 0.039622 0.665537 Cl\n0.270722 0.959053 0.334486 Cl\n0.767004 0.960378 0.334463 Cl\n0.335414 0.329097 0.351974 Cl\n0.664586 0.670903 0.648026 Cl\n0.807707 0.390506 0.615066 Cl\n0.192293 0.609494 0.384934 Cl\n0.834057 0.334908 0.352398 Cl\n0.165943 0.665092 0.647602 Cl\n-0.000000 -0.000000 0.000000 Cl\n0.244962 0.000270 0.499977 Cl\n0.755038 0.999730 0.500023 Cl\n0.500000 -0.000000 0.000000 Cl\n0.408314 0.687707 0.307563 Cl\n0.910196 0.688815 0.307344 Cl\n0.591686 0.312293 0.692437 Cl\n0.089804 0.311185 0.692656 Cl\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Bi",
"Se",
"Cl"
],
"chemical_system": "Bi-Cl-Se",
"density": 6.258648564642566,
"density_atomic": 0.033827932247966076,
"volume": 3783.855278582571,
"volume_molar": 17.802272736791604,
"formula_full": "Bi44 Se48 Cl36",
"formula_reduced": "Bi11(Se4Cl3)3",
"formula_anonymous": "A9B11C12",
"energy": -526.96791067,
"energy_per_atom": -4.116936802109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.20791067,
"band_gap": 1.1162999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.363000Z",
"spacegroup": 2
},
{
"id": "mp-1198351",
"created_at": "2022-09-04T14:43:39.002155Z",
"structure_string": "La24 Mo48 O180\n1.0\n0.000000 -13.262325 0.000000\n-14.033731 0.000000 1.283325\n0.011747 0.000000 -20.358192\nLa Mo O\n24 48 180\ndirect\n0.632325 0.555995 0.709661 La\n0.132325 0.944005 0.290339 La\n0.367675 0.444005 0.290339 La\n0.867675 0.055995 0.709661 La\n0.617146 0.715933 0.545847 La\n0.117146 0.784067 0.454153 La\n0.382854 0.284067 0.454153 La\n0.882854 0.215933 0.545847 La\n0.114375 0.647848 0.622867 La\n0.614375 0.852152 0.377133 La\n0.885625 0.352152 0.377133 La\n0.385625 0.147848 0.622867 La\n0.341536 0.822559 0.944830 La\n0.841536 0.677441 0.055170 La\n0.658464 0.177441 0.055170 La\n0.158464 0.322559 0.944830 La\n0.374973 0.977004 0.794067 La\n0.874973 0.522996 0.205933 La\n0.625027 0.022996 0.205933 La\n0.125027 0.477004 0.794067 La\n0.873059 0.888746 0.865649 La\n0.373059 0.611254 0.134351 La\n0.126941 0.111254 0.134351 La\n0.626941 0.388746 0.865649 La\n0.652729 0.433573 0.516285 Mo\n0.152729 0.066427 0.483715 Mo\n0.347271 0.566427 0.483715 Mo\n0.847271 0.933573 0.516285 Mo\n0.414901 0.588717 0.819525 Mo\n0.914901 0.911283 0.180475 Mo\n0.585099 0.411283 0.180475 Mo\n0.085099 0.088717 0.819525 Mo\n0.405551 0.730054 0.661978 Mo\n0.905551 0.769946 0.338022 Mo\n0.594449 0.269946 0.338022 Mo\n0.094449 0.230054 0.661978 Mo\n0.402366 0.873448 0.510653 Mo\n0.902366 0.626552 0.489347 Mo\n0.597634 0.126552 0.489347 Mo\n0.097634 0.373448 0.510653 Mo\n0.581838 0.782171 0.860101 Mo\n0.081838 0.717829 0.139899 Mo\n0.418162 0.217829 0.139899 Mo\n0.918162 0.282171 0.860101 Mo\n0.588031 0.985206 0.646833 Mo\n0.088031 0.514794 0.353167 Mo\n0.411969 0.014794 0.353167 Mo\n0.911969 0.485206 0.646833 Mo\n0.148113 0.775787 0.790465 Mo\n0.648113 0.724213 0.209535 Mo\n0.851887 0.224213 0.209535 Mo\n0.351887 0.275787 0.790465 Mo\n0.142467 0.922049 0.633734 Mo\n0.642467 0.577951 0.366266 Mo\n0.857533 0.077951 0.366266 Mo\n0.357533 0.422049 0.633734 Mo\n0.163166 0.598847 0.979559 Mo\n0.663166 0.901153 0.020441 Mo\n0.836834 0.401153 0.020441 Mo\n0.336834 0.098847 0.979559 Mo\n0.063599 0.874744 0.016382 Mo\n0.563599 0.625256 0.983618 Mo\n0.936401 0.125256 0.983618 Mo\n0.436401 0.374744 0.016382 Mo\n0.841354 0.784053 0.672307 Mo\n0.341354 0.715947 0.327693 Mo\n0.158646 0.215947 0.327693 Mo\n0.658646 0.284053 0.672307 Mo\n0.656378 0.095812 0.856881 Mo\n0.156378 0.404188 0.143119 Mo\n0.343622 0.904188 0.143119 Mo\n0.843622 0.595812 0.856881 Mo\n0.808263 0.523171 0.698037 O\n0.308263 0.976829 0.301963 O\n0.191737 0.476829 0.301963 O\n0.691737 0.023171 0.698037 O\n0.476511 0.462353 0.664496 O\n0.976511 0.037647 0.335504 O\n0.523489 0.537647 0.335504 O\n0.023489 0.962353 0.664496 O\n0.656590 0.537085 0.577246 O\n0.156590 0.962915 0.422754 O\n0.343410 0.462915 0.422754 O\n0.843410 0.037085 0.577246 O\n0.732115 0.708816 0.668929 O\n0.232115 0.791184 0.331071 O\n0.267885 0.291184 0.331071 O\n0.767885 0.208816 0.668929 O\n0.523397 0.664961 0.645532 O\n0.023397 0.835039 0.354468 O\n0.476603 0.335039 0.354468 O\n0.976603 0.164961 0.645532 O\n0.591073 0.697810 0.789555 O\n0.091073 0.802190 0.210445 O\n0.408927 0.302190 0.210445 O\n0.908927 0.197810 0.789555 O\n0.647283 0.693026 0.418178 O\n0.147283 0.806974 0.581822 O\n0.352717 0.306974 0.581822 O\n0.852717 0.193026 0.418178 O\n0.793463 0.677076 0.528299 O\n0.293463 0.822924 0.471701 O\n0.206537 0.322924 0.471701 O\n0.706537 0.177076 0.528299 O\n0.737151 0.863986 0.496148 O\n0.237151 0.636014 0.503852 O\n0.262849 0.136014 0.503852 O\n0.762849 0.363986 0.496148 O\n0.466160 0.624414 0.497595 O\n0.966160 0.875586 0.502405 O\n0.533840 0.375586 0.502405 O\n0.033840 0.124414 0.497595 O\n0.528862 0.833437 0.481287 O\n0.028862 0.666563 0.518713 O\n0.471138 0.166563 0.518713 O\n0.971138 0.333437 0.481287 O\n0.600063 0.860550 0.626232 O\n0.100063 0.639450 0.373768 O\n0.399937 0.139450 0.373768 O\n0.899937 0.360550 0.626232 O\n0.121332 0.481395 0.559137 O\n0.621332 0.018605 0.440862 O\n0.878668 0.518605 0.440862 O\n0.378668 0.981395 0.559137 O\n0.287636 0.672538 0.645247 O\n0.787636 0.827462 0.354753 O\n0.712364 0.327462 0.354753 O\n0.212364 0.172538 0.645247 O\n0.138772 0.817248 0.709150 O\n0.638772 0.682752 0.290850 O\n0.861228 0.182752 0.290850 O\n0.361228 0.317248 0.709150 O\n0.952815 0.711327 0.666777 O\n0.452815 0.788673 0.333223 O\n0.047185 0.288673 0.333223 O\n0.547185 0.211327 0.666777 O\n0.552818 0.866846 0.971301 O\n0.052818 0.633154 0.028699 O\n0.447182 0.133154 0.028699 O\n0.947182 0.366846 0.971301 O\n0.350081 0.898317 0.054374 O\n0.850081 0.601683 0.945626 O\n0.649919 0.101683 0.945626 O\n0.149919 0.398317 0.054374 O\n0.203437 0.695563 0.934669 O\n0.703437 0.804437 0.065331 O\n0.796563 0.304437 0.065331 O\n0.296563 0.195563 0.934669 O\n0.162573 0.893199 0.961522 O\n0.662573 0.606801 0.038478 O\n0.837427 0.106801 0.038478 O\n0.337427 0.393199 0.961522 O\n0.437672 0.677688 0.890489 O\n0.937672 0.822312 0.109511 O\n0.562328 0.322312 0.109511 O\n0.062328 0.177688 0.890489 O\n0.467369 0.850357 0.850945 O\n0.967369 0.649643 0.149055 O\n0.532631 0.149643 0.149055 O\n0.032631 0.350357 0.850945 O\n0.360256 0.992961 0.921655 O\n0.860256 0.507039 0.078345 O\n0.639744 0.007039 0.078345 O\n0.139744 0.492961 0.921655 O\n0.261153 0.823905 0.831217 O\n0.761153 0.676095 0.168783 O\n0.738847 0.176095 0.168783 O\n0.238847 0.323905 0.831217 O\n0.543297 0.040078 0.823938 O\n0.043297 0.459922 0.176062 O\n0.456703 0.959922 0.176062 O\n0.956703 0.540078 0.823938 O\n0.195967 0.023521 0.831669 O\n0.695967 0.476479 0.168331 O\n0.804033 0.976479 0.168331 O\n0.304033 0.523521 0.831669 O\n0.350501 0.148056 0.772442 O\n0.850501 0.351944 0.227558 O\n0.649499 0.851944 0.227558 O\n0.149499 0.648056 0.772442 O\n0.404417 0.831947 0.718864 O\n0.904417 0.668053 0.281136 O\n0.595583 0.168053 0.281136 O\n0.095583 0.331947 0.718864 O\n0.469714 0.014925 0.687901 O\n0.969714 0.485075 0.312099 O\n0.530286 0.985075 0.312099 O\n0.030286 0.514925 0.687901 O\n0.246234 0.967516 0.681589 O\n0.746234 0.532484 0.318411 O\n0.753766 0.032484 0.318411 O\n0.253766 0.467516 0.681589 O\n0.981178 0.007702 0.802063 O\n0.481178 0.492298 0.197937 O\n0.018822 0.992298 0.197937 O\n0.518822 0.507702 0.802063 O\n0.840442 0.715812 0.835816 O\n0.340442 0.784188 0.164184 O\n0.159558 0.284188 0.164184 O\n0.659558 0.215812 0.835816 O\n0.964412 0.013659 0.937522 O\n0.464412 0.486341 0.062478 O\n0.035588 0.986341 0.062478 O\n0.535588 0.513659 0.937522 O\n0.763876 0.918890 0.966237 O\n0.263876 0.581110 0.033763 O\n0.236124 0.081110 0.033763 O\n0.736124 0.418890 0.966237 O\n0.681531 0.859793 0.849075 O\n0.181531 0.640207 0.150925 O\n0.318469 0.140207 0.150925 O\n0.818469 0.359793 0.849075 O\n0.846033 0.870548 0.743694 O\n0.346033 0.629452 0.256306 O\n0.153967 0.129452 0.256306 O\n0.653967 0.370548 0.743694 O\n0.039992 0.812461 0.836318 O\n0.539992 0.687539 0.163682 O\n0.960008 0.187539 0.163682 O\n0.460008 0.312461 0.836318 O\n0.958833 0.818653 0.972571 O\n0.458833 0.681347 0.027429 O\n0.041167 0.181347 0.027429 O\n0.541167 0.318653 0.972571 O\n0.772035 0.036980 0.827239 O\n0.272035 0.463020 0.172761 O\n0.227965 0.963020 0.172761 O\n0.727965 0.536980 0.827239 O\n0.662094 0.358916 0.606040 O\n0.162094 0.141084 0.393960 O\n0.337906 0.641084 0.393960 O\n0.837906 0.858916 0.606040 O\n0.652545 0.504513 0.440446 O\n0.152545 0.995487 0.559554 O\n0.347455 0.495487 0.559554 O\n0.847455 0.004513 0.440446 O\n0.414105 0.955792 0.428184 O\n0.914105 0.544208 0.571816 O\n0.585895 0.044208 0.571816 O\n0.085895 0.455792 0.428184 O\n0.396923 0.648570 0.747149 O\n0.896923 0.851430 0.252851 O\n0.603077 0.351430 0.252851 O\n0.103077 0.148570 0.747149 O\n0.411480 0.792263 0.581829 O\n0.911480 0.707737 0.418171 O\n0.588520 0.207737 0.418171 O\n0.088520 0.292263 0.581829 O\n0.133185 0.797581 0.073117 O\n0.633185 0.702419 0.926883 O\n0.866815 0.202419 0.926883 O\n0.366815 0.297581 0.073117 O\n",
"nsites": 252,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 4.741511513388746,
"density_atomic": 0.0665106875443036,
"volume": 3788.8647569932223,
"volume_molar": 9.05439559016523,
"formula_full": "La24 Mo48 O180",
"formula_reduced": "La2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -2159.7580705,
"energy_per_atom": -8.570468533730159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1882.4020705,
"band_gap": 2.5836,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.358000Z",
"spacegroup": 14
},
{
"id": "mp-1257168",
"created_at": "2022-09-04T14:44:56.039542Z",
"structure_string": "Si60 O120\n1.0\n12.084896 -0.000004 0.000422\n-6.042842 10.465575 -0.000383\n-0.000020 0.000021 29.960619\nSi O\n60 120\ndirect\n0.682957 0.374292 0.032640 Si\n0.611186 0.323246 0.365969 Si\n0.662277 0.302490 0.699306 Si\n0.287960 0.625744 0.532636 Si\n0.359769 0.676795 0.865978 Si\n0.308654 0.697506 0.199306 Si\n0.359737 0.697497 0.300696 Si\n0.308699 0.625731 0.967362 Si\n0.287939 0.676824 0.634025 Si\n0.611187 0.302508 0.800696 Si\n0.662245 0.374319 0.467356 Si\n0.682960 0.323213 0.134027 Si\n0.513735 0.413341 0.967868 Si\n0.572128 0.114950 0.301202 Si\n0.870518 0.471745 0.634534 Si\n0.457207 0.586698 0.467865 Si\n0.398795 0.885061 0.801205 Si\n0.100382 0.528283 0.134538 Si\n0.398800 0.528287 0.365466 Si\n0.100401 0.586673 0.032131 Si\n0.457206 0.885064 0.698800 Si\n0.572150 0.471749 0.865467 Si\n0.870522 0.413344 0.532127 Si\n0.513735 0.114935 0.198797 Si\n0.283122 0.395748 0.850384 Si\n0.589706 0.901931 0.183711 Si\n0.083558 0.702378 0.517042 Si\n0.687820 0.604286 0.350379 Si\n0.381228 0.098069 0.683715 Si\n0.887355 0.297634 0.017046 Si\n0.381209 0.297682 0.482950 Si\n0.887378 0.604262 0.149622 Si\n0.687833 0.098106 0.816291 Si\n0.589739 0.702372 0.982956 Si\n0.083514 0.395778 0.649618 Si\n0.283081 0.901902 0.316286 Si\n0.233998 0.335427 0.952225 Si\n0.650048 0.913137 0.285555 Si\n0.072342 0.751497 0.618895 Si\n0.736942 0.664620 0.452224 Si\n0.320882 0.086875 0.785560 Si\n0.898551 0.248530 0.118895 Si\n0.320881 0.248552 0.381107 Si\n0.898590 0.664596 0.047778 Si\n0.736953 0.086894 0.714438 Si\n0.650072 0.751491 0.881113 Si\n0.072327 0.335427 0.547772 Si\n0.233983 0.913100 0.214434 Si\n0.955489 0.120584 0.967075 Si\n0.864880 0.849459 0.300402 Si\n0.136069 0.030011 0.633745 Si\n0.015452 0.879448 0.467077 Si\n0.106063 0.150588 0.800401 Si\n0.834894 0.970039 0.133748 Si\n0.106036 0.970043 0.366257 Si\n0.834908 0.879430 0.032931 Si\n0.015466 0.150616 0.699588 Si\n0.864898 0.029989 0.866257 Si\n0.136049 0.120611 0.532931 Si\n0.955488 0.849442 0.199587 Si\n0.912879 0.000000 -0.000000 O\n0.985453 0.927434 0.333335 O\n0.058156 0.072704 0.666668 O\n0.058077 0.000024 0.500007 O\n0.985477 0.072616 0.833328 O\n0.912847 0.927400 0.166668 O\n0.324214 0.577752 0.333531 O\n0.407693 0.760984 0.666871 O\n0.224498 0.661270 0.000210 O\n0.646732 0.422272 0.833529 O\n0.563209 0.239015 0.166872 O\n0.746437 0.338771 0.500201 O\n0.563201 0.338752 0.999802 O\n0.746440 0.422240 0.666462 O\n0.646717 0.239045 0.333123 O\n0.407728 0.661277 0.499803 O\n0.224470 0.577760 0.166463 O\n0.324222 0.760983 0.833132 O\n0.109006 0.214263 0.973299 O\n0.771221 0.909317 0.306613 O\n0.076156 0.876480 0.639968 O\n0.861923 0.785782 0.473296 O\n0.199710 0.090719 0.806612 O\n0.894746 0.123556 0.139971 O\n0.199718 0.123561 0.360033 O\n0.894766 0.785772 0.026719 O\n0.861935 0.090705 0.693366 O\n0.771237 0.876473 0.860037 O\n0.076170 0.214263 0.526719 O\n0.109005 0.909293 0.193363 O\n0.918204 0.067294 0.916666 O\n0.918197 0.865452 0.249997 O\n0.120068 0.067317 0.583338 O\n0.052747 0.932761 0.416669 O\n0.052761 0.134621 0.749996 O\n0.850902 0.932747 0.083337 O\n0.885813 0.203550 0.978188 O\n0.781894 0.696813 0.311513 O\n0.288713 0.099640 0.644853 O\n0.085102 0.796466 0.478184 O\n0.189058 0.303234 0.811517 O\n0.682240 0.900353 0.144853 O\n0.188995 0.900361 0.355145 O\n0.682262 0.796437 0.021822 O\n0.085096 0.303263 0.688480 O\n0.781922 0.099654 0.855148 O\n0.288684 0.203608 0.521816 O\n0.885800 0.696785 0.188481 O\n0.632948 0.323546 0.083316 O\n0.661733 0.323771 0.416662 O\n0.661945 0.352504 0.750018 O\n0.337958 0.676493 0.583315 O\n0.309223 0.676277 0.916673 O\n0.308989 0.647495 0.250017 O\n0.358430 0.329058 0.968989 O\n0.656274 0.043803 0.302402 O\n0.941432 0.627052 0.635587 O\n0.612508 0.670983 0.468987 O\n0.314637 0.956202 0.802407 O\n0.029456 0.372978 0.135587 O\n0.314516 0.372981 0.364346 O\n0.029260 0.670829 0.030929 O\n0.612508 0.955978 0.697749 O\n0.656431 0.627053 0.864348 O\n0.941649 0.329173 0.530926 O\n0.358433 0.044008 0.197746 O\n0.755185 0.301173 0.013185 O\n0.684499 0.468670 0.346577 O\n0.516785 0.230453 0.679977 O\n0.215741 0.698861 0.513180 O\n0.286464 0.531372 0.846585 O\n0.454150 0.769534 0.179973 O\n0.286617 0.769732 0.320148 O\n0.454115 0.699038 0.986757 O\n0.215905 0.531335 0.653356 O\n0.684311 0.230284 0.820153 O\n0.516832 0.301020 0.486748 O\n0.754985 0.468704 0.153362 O\n0.777282 0.529102 0.031831 O\n0.456395 0.262904 0.365095 O\n0.722507 0.207942 0.698355 O\n0.193634 0.470928 0.531828 O\n0.514566 0.737144 0.865101 O\n0.248432 0.792049 0.198356 O\n0.514554 0.791830 0.301501 O\n0.248358 0.470941 0.968237 O\n0.193404 0.737061 0.634978 O\n0.456377 0.208178 0.801504 O\n0.722596 0.529108 0.468230 O\n0.777498 0.262974 0.134978 O\n0.222612 0.326227 0.897976 O\n0.659348 0.911231 0.231303 O\n0.074810 0.763007 0.564646 O\n0.748334 0.673817 0.397972 O\n0.311589 0.088771 0.731304 O\n0.896096 0.237011 0.064649 O\n0.311682 0.237157 0.435357 O\n0.896681 0.673890 0.102029 O\n0.748468 0.089361 0.768687 O\n0.659264 0.762880 0.935362 O\n0.074227 0.326135 0.602026 O\n0.222460 0.910641 0.268685 O\n0.564446 0.556984 0.987665 O\n0.428398 0.022158 0.320958 O\n0.963532 0.421224 0.654391 O\n0.406479 0.443056 0.487662 O\n0.542514 0.977863 0.820960 O\n0.007361 0.578807 0.154398 O\n0.542437 0.578997 0.345667 O\n0.007606 0.442952 0.012375 O\n0.406681 0.978086 0.678942 O\n0.428509 0.421032 0.845670 O\n0.963316 0.557067 0.512372 O\n0.564251 0.021909 0.178937 O\n0.564343 0.421141 0.916668 O\n0.564521 0.157717 0.249979 O\n0.827744 0.420955 0.583348 O\n0.406599 0.578898 0.416666 O\n0.406401 0.842289 0.749983 O\n0.143165 0.579077 0.083353 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5798092167162228,
"density_atomic": 0.04750242649226945,
"volume": 3789.2801124442185,
"volume_molar": 12.677543453448727,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1503.2126388399995,
"energy_per_atom": -8.351181326888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.77263884,
"band_gap": 5.5917,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.895000Z",
"spacegroup": 178
},
{
"id": "mp-1196639",
"created_at": "2022-09-04T14:42:49.462310Z",
"structure_string": "K8 Si16 B8 P8 H216 C72\n1.0\n0.000000 -14.273435 0.000000\n-15.390547 0.000000 6.400160\n0.055363 0.000000 -17.304860\nK Si B P H C\n8 16 8 8 216 72\ndirect\n0.929903 0.932670 0.087488 K\n0.570097 0.432670 0.587488 K\n0.070097 0.067330 0.912512 K\n0.429903 0.567330 0.412512 K\n0.816530 0.761772 0.808910 K\n0.683470 0.261772 0.308910 K\n0.183470 0.238228 0.191090 K\n0.316530 0.738228 0.691090 K\n0.774633 0.941465 0.290238 Si\n0.725367 0.441465 0.790238 Si\n0.225367 0.058535 0.709762 Si\n0.274633 0.558535 0.209762 Si\n0.887803 0.771403 0.188236 Si\n0.612197 0.271403 0.688236 Si\n0.112197 0.228597 0.811764 Si\n0.387803 0.728597 0.311764 Si\n0.128598 0.631620 0.779170 Si\n0.371402 0.131620 0.279170 Si\n0.871402 0.368380 0.220830 Si\n0.628598 0.868380 0.720830 Si\n0.329036 0.626944 0.850716 Si\n0.170964 0.126944 0.350716 Si\n0.670964 0.373056 0.149284 Si\n0.829036 0.873056 0.649284 Si\n0.763696 0.812865 0.994804 B\n0.736304 0.312865 0.494804 B\n0.236304 0.187135 0.005196 B\n0.263696 0.687135 0.505196 B\n0.094333 0.861722 0.917192 B\n0.405667 0.361722 0.417192 B\n0.905667 0.138278 0.082808 B\n0.594333 0.638278 0.582808 B\n0.721475 0.824339 0.105561 P\n0.778525 0.324339 0.605561 P\n0.278525 0.175661 0.894439 P\n0.221475 0.675661 0.394439 P\n0.204835 0.793241 0.919261 P\n0.295165 0.293241 0.419261 P\n0.795165 0.206759 0.080739 P\n0.704835 0.706759 0.580739 P\n0.704185 0.669248 0.076969 H\n0.795815 0.169248 0.576969 H\n0.295815 0.330752 0.923031 H\n0.204185 0.830752 0.423031 H\n0.604373 0.711213 0.043214 H\n0.895627 0.211213 0.543214 H\n0.395627 0.288787 0.956786 H\n0.104373 0.788787 0.456786 H\n0.621175 0.733503 0.152462 H\n0.878825 0.233503 0.652462 H\n0.378825 0.266497 0.847538 H\n0.121175 0.766497 0.347538 H\n0.585743 0.906986 0.184836 H\n0.914257 0.406986 0.684836 H\n0.414257 0.093014 0.815164 H\n0.085743 0.593014 0.315164 H\n0.573581 0.872179 0.073966 H\n0.926419 0.372179 0.573966 H\n0.426419 0.127821 0.926034 H\n0.073581 0.627821 0.426034 H\n0.645212 0.963712 0.129752 H\n0.854788 0.463712 0.629752 H\n0.354788 0.036288 0.870248 H\n0.145212 0.536288 0.370248 H\n0.810816 0.075125 0.260200 H\n0.689184 0.575125 0.760200 H\n0.189184 0.924875 0.739800 H\n0.310816 0.424875 0.239800 H\n0.740896 0.099792 0.352052 H\n0.759104 0.599792 0.852052 H\n0.259104 0.900208 0.647948 H\n0.240896 0.400208 0.147948 H\n0.687639 0.053066 0.251004 H\n0.812361 0.553066 0.751004 H\n0.312361 0.946934 0.748996 H\n0.187639 0.446934 0.248996 H\n0.604622 0.908935 0.313108 H\n0.895378 0.408935 0.813108 H\n0.395377 0.091065 0.686892 H\n0.104622 0.591065 0.186892 H\n0.658874 0.977377 0.407661 H\n0.841126 0.477377 0.907661 H\n0.341126 0.022623 0.592339 H\n0.158874 0.522623 0.092339 H\n0.683745 0.864014 0.364551 H\n0.816255 0.364014 0.864551 H\n0.316255 0.135986 0.635449 H\n0.183745 0.635986 0.135449 H\n0.895028 0.908902 0.382598 H\n0.604972 0.408902 0.882598 H\n0.104972 0.091098 0.617402 H\n0.395028 0.591098 0.117402 H\n0.850887 0.016386 0.427030 H\n0.649113 0.516386 0.927030 H\n0.149113 0.983614 0.572970 H\n0.350887 0.483614 0.072970 H\n0.937669 0.989264 0.347699 H\n0.562331 0.489264 0.847699 H\n0.062331 0.010736 0.652301 H\n0.437669 0.510736 0.152301 H\n0.861867 0.766487 0.331647 H\n0.638133 0.266487 0.831647 H\n0.138133 0.233513 0.668353 H\n0.361867 0.733513 0.168353 H\n0.912386 0.668831 0.259886 H\n0.587614 0.168831 0.759886 H\n0.087614 0.331169 0.740114 H\n0.412386 0.831169 0.240114 H\n0.790663 0.688775 0.254658 H\n0.709337 0.188775 0.754658 H\n0.209337 0.311225 0.745342 H\n0.290663 0.811225 0.245342 H\n0.840104 0.633505 0.064926 H\n0.659896 0.133505 0.564926 H\n0.159896 0.366495 0.935074 H\n0.340104 0.866495 0.435074 H\n0.959240 0.634705 0.093108 H\n0.540760 0.134705 0.593108 H\n0.040760 0.365295 0.906892 H\n0.459240 0.865295 0.406892 H\n0.922115 0.694179 0.032874 H\n0.577885 0.194179 0.532874 H\n0.077885 0.305821 0.967126 H\n0.422115 0.805821 0.467126 H\n0.040847 0.839923 0.169361 H\n0.459153 0.339923 0.669361 H\n0.959153 0.160077 0.830639 H\n0.540847 0.660077 0.330639 H\n0.058232 0.759427 0.210145 H\n0.441768 0.259427 0.710145 H\n0.941768 0.240573 0.789855 H\n0.558232 0.740573 0.289855 H\n0.019695 0.864721 0.277246 H\n0.480305 0.364721 0.777246 H\n0.980305 0.135279 0.722754 H\n0.519695 0.635279 0.222754 H\n0.701382 0.775060 0.945622 H\n0.798618 0.275060 0.445622 H\n0.298618 0.224940 0.054378 H\n0.201382 0.724940 0.554378 H\n0.837569 0.772520 0.976917 H\n0.662431 0.272520 0.476917 H\n0.162431 0.227480 0.023083 H\n0.337569 0.727480 0.523083 H\n0.773048 0.886922 0.996418 H\n0.726952 0.386922 0.496418 H\n0.226952 0.113078 0.003582 H\n0.273048 0.613078 0.503582 H\n0.140325 0.742874 0.022881 H\n0.359675 0.242874 0.522881 H\n0.859675 0.257126 0.977119 H\n0.640325 0.757126 0.477119 H\n0.190194 0.849348 0.071797 H\n0.309806 0.349348 0.571797 H\n0.809806 0.150652 0.928203 H\n0.690194 0.650652 0.428203 H\n0.264015 0.755936 0.034919 H\n0.235985 0.255936 0.534919 H\n0.735985 0.244064 0.965081 H\n0.764015 0.744064 0.465081 H\n0.367918 0.845007 0.946939 H\n0.132082 0.345007 0.446939 H\n0.632082 0.154993 0.053061 H\n0.867918 0.654993 0.553061 H\n0.284371 0.930902 0.990429 H\n0.215629 0.430902 0.490429 H\n0.715629 0.069098 0.009571 H\n0.784371 0.569098 0.509571 H\n0.307132 0.887767 0.880822 H\n0.192868 0.387767 0.380822 H\n0.692868 0.112233 0.119178 H\n0.807132 0.612233 0.619178 H\n0.071001 0.564783 0.878116 H\n0.428999 0.064783 0.378116 H\n0.928999 0.435217 0.121884 H\n0.571001 0.935217 0.621884 H\n0.981917 0.563436 0.806236 H\n0.518083 0.063436 0.306236 H\n0.018083 0.436564 0.193764 H\n0.481917 0.936564 0.693764 H\n0.007724 0.661179 0.893288 H\n0.492276 0.161179 0.393288 H\n0.992276 0.338821 0.106712 H\n0.507724 0.838821 0.606712 H\n0.207704 0.533038 0.645357 H\n0.292296 0.033038 0.145357 H\n0.792296 0.466962 0.354643 H\n0.707704 0.966962 0.854643 H\n0.098015 0.492329 0.661286 H\n0.401985 0.992329 0.161286 H\n0.901985 0.507671 0.338714 H\n0.598015 0.007671 0.838714 H\n0.197901 0.478867 0.715760 H\n0.302099 0.978867 0.215760 H\n0.802099 0.521133 0.284240 H\n0.697901 0.021133 0.784240 H\n0.036928 0.753325 0.761322 H\n0.463072 0.253325 0.261322 H\n0.963072 0.246675 0.238678 H\n0.536928 0.746675 0.738678 H\n0.997178 0.647289 0.692458 H\n0.502822 0.147289 0.192458 H\n0.002821 0.352711 0.307542 H\n0.497179 0.852711 0.807542 H\n0.099088 0.692601 0.668027 H\n0.400912 0.192601 0.168027 H\n0.900912 0.307399 0.331973 H\n0.599088 0.807399 0.831973 H\n0.263667 0.566215 0.951985 H\n0.236333 0.066215 0.451985 H\n0.736333 0.433785 0.048015 H\n0.763667 0.933785 0.548015 H\n0.354909 0.499565 0.890294 H\n0.145091 0.999565 0.390294 H\n0.645091 0.500435 0.109706 H\n0.854909 0.000435 0.609706 H\n0.240776 0.493187 0.847788 H\n0.259224 0.993187 0.347788 H\n0.759224 0.506813 0.152212 H\n0.740776 0.006813 0.652212 H\n0.351808 0.531204 0.695556 H\n0.148192 0.031204 0.195556 H\n0.648192 0.468796 0.304444 H\n0.851808 0.968796 0.804444 H\n0.443695 0.520508 0.760138 H\n0.056305 0.020508 0.260138 H\n0.556305 0.479492 0.239862 H\n0.943695 0.979492 0.739862 H\n0.441817 0.612338 0.732681 H\n0.058183 0.112338 0.232681 H\n0.558183 0.387662 0.267319 H\n0.941817 0.887662 0.767319 H\n0.465616 0.731465 0.902597 H\n0.034384 0.231465 0.402597 H\n0.534385 0.268535 0.097403 H\n0.965615 0.768535 0.597403 H\n0.476257 0.638859 0.928254 H\n0.023743 0.138859 0.428254 H\n0.523743 0.361141 0.071746 H\n0.976257 0.861141 0.571746 H\n0.403302 0.725890 0.989574 H\n0.096698 0.225890 0.489574 H\n0.596698 0.274110 0.010426 H\n0.903302 0.774110 0.510426 H\n0.098842 0.881289 0.856056 H\n0.401158 0.381289 0.356056 H\n0.901158 0.118711 0.143944 H\n0.598842 0.618711 0.643944 H\n0.021463 0.823310 0.918150 H\n0.478537 0.323310 0.418150 H\n0.978537 0.176690 0.081850 H\n0.521463 0.676690 0.581850 H\n0.103245 0.926844 0.982383 H\n0.396755 0.426844 0.482383 H\n0.896755 0.073156 0.017617 H\n0.603245 0.573156 0.517617 H\n0.803345 0.855877 0.187129 C\n0.696655 0.355877 0.687129 C\n0.196655 0.144123 0.812871 C\n0.303345 0.644123 0.312871 C\n0.656410 0.724864 0.093465 C\n0.843590 0.224864 0.593465 C\n0.343590 0.275136 0.906535 C\n0.156410 0.775136 0.406535 C\n0.622203 0.899604 0.126702 C\n0.877797 0.399604 0.626702 C\n0.377797 0.100396 0.873298 C\n0.122203 0.600396 0.373298 C\n0.231411 0.694443 0.836855 C\n0.268589 0.194443 0.336855 C\n0.768589 0.305557 0.163145 C\n0.731411 0.805557 0.663145 C\n0.199688 0.784487 0.022079 C\n0.300312 0.284487 0.522079 C\n0.800312 0.215513 0.977921 C\n0.699688 0.715513 0.477921 C\n0.301100 0.871178 0.936244 C\n0.198900 0.371178 0.436244 C\n0.698900 0.128822 0.063756 C\n0.801100 0.628822 0.563756 C\n0.751012 0.053147 0.287194 C\n0.748988 0.553147 0.787194 C\n0.248988 0.946853 0.712806 C\n0.251012 0.446853 0.212806 C\n0.670561 0.920859 0.348659 C\n0.829439 0.420859 0.848659 C\n0.329439 0.079141 0.651341 C\n0.170561 0.579141 0.151341 C\n0.874534 0.965157 0.368150 C\n0.625466 0.465157 0.868150 C\n0.125466 0.034843 0.631850 C\n0.374534 0.534843 0.131850 C\n0.860188 0.719683 0.266201 C\n0.639812 0.219683 0.766201 C\n0.139812 0.280317 0.733799 C\n0.360188 0.780317 0.233799 C\n0.902374 0.675172 0.084795 C\n0.597626 0.175172 0.584795 C\n0.097626 0.324828 0.915205 C\n0.402374 0.824828 0.415205 C\n0.012358 0.813941 0.214159 C\n0.487642 0.313941 0.714159 C\n0.987642 0.186059 0.785841 C\n0.512358 0.686059 0.285841 C\n0.039149 0.602852 0.845360 C\n0.460851 0.102852 0.345360 C\n0.960851 0.397148 0.154640 C\n0.539149 0.897148 0.654640 C\n0.162625 0.524172 0.693072 C\n0.337375 0.024172 0.193072 C\n0.837375 0.475828 0.306928 C\n0.662625 0.975828 0.806928 C\n0.059154 0.687408 0.720367 C\n0.440846 0.187408 0.220367 C\n0.940846 0.312592 0.279633 C\n0.559154 0.812592 0.779633 C\n0.293146 0.538347 0.888330 C\n0.206854 0.038347 0.388330 C\n0.706854 0.461653 0.111670 C\n0.793146 0.961653 0.611670 C\n0.396937 0.567549 0.749210 C\n0.103063 0.067549 0.249210 C\n0.603062 0.432451 0.250790 C\n0.896938 0.932451 0.750790 C\n0.426447 0.687876 0.925133 C\n0.073553 0.187876 0.425133 C\n0.573553 0.312124 0.074867 C\n0.926447 0.812124 0.574867 C\n",
"nsites": 328,
"nelements": 6,
"elements": [
"K",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-K-P-Si",
"density": 0.9530539863069554,
"density_atomic": 0.08639753953010698,
"volume": 3796.4044090133116,
"volume_molar": 6.970268821025236,
"formula_full": "K8 Si16 B8 P8 H216 C72",
"formula_reduced": "KSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1656.61096414,
"energy_per_atom": -5.0506431833536585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1656.61096414,
"band_gap": 2.7658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.467000Z",
"spacegroup": 14
},
{
"id": "mp-569386",
"created_at": "2022-09-04T14:43:06.956945Z",
"structure_string": "P24 N8 Cl96\n1.0\n21.761794 0.000000 0.000000\n0.000000 12.172178 0.000000\n0.000000 4.200451 14.332423\nP N Cl\n24 8 96\ndirect\n0.707239 0.929037 0.129443 P\n0.470004 0.791833 0.666620 P\n0.775150 0.009398 0.953202 P\n0.036576 0.755071 0.657315 P\n0.716274 0.412762 0.064090 P\n0.283726 0.587238 0.935910 P\n0.724850 0.509398 0.453202 P\n0.970004 0.708167 0.833380 P\n0.470331 0.760571 0.284536 P\n0.529996 0.208167 0.333380 P\n0.463424 0.255071 0.157315 P\n0.529669 0.239429 0.715464 P\n0.275150 0.490602 0.546798 P\n0.207239 0.570963 0.370557 P\n0.224850 0.990602 0.046798 P\n0.783726 0.912762 0.564090 P\n0.963424 0.244929 0.342685 P\n0.029996 0.291833 0.166620 P\n0.792761 0.429037 0.629443 P\n0.970331 0.739429 0.215464 P\n0.216274 0.087238 0.435910 P\n0.536576 0.744929 0.842685 P\n0.029669 0.260571 0.784536 P\n0.292761 0.070963 0.870557 P\n0.015427 0.294245 0.269125 N\n0.240896 0.012390 0.940888 N\n0.484573 0.794245 0.769125 N\n0.515427 0.205755 0.230875 N\n0.759104 0.987610 0.059112 N\n0.259104 0.512390 0.440888 N\n0.984573 0.705755 0.730875 N\n0.740896 0.487610 0.559112 N\n0.409314 0.850776 0.352972 Cl\n0.450768 0.422288 0.130784 Cl\n0.783538 0.865769 0.915544 Cl\n0.695557 0.764838 0.137273 Cl\n0.455045 0.635599 0.656103 Cl\n0.532382 0.670892 0.214431 Cl\n0.223737 0.505147 0.858080 Cl\n0.796302 0.338764 0.014638 Cl\n0.536595 0.856580 0.576580 Cl\n0.296302 0.161236 0.485362 Cl\n0.723737 0.994853 0.641920 Cl\n0.617729 0.816658 0.803556 Cl\n0.893087 0.827920 0.254313 Cl\n0.950768 0.077712 0.369216 Cl\n0.451238 0.150428 0.677469 Cl\n0.709904 0.263340 0.183933 Cl\n0.125821 0.497405 0.401574 Cl\n0.960930 0.602368 0.346092 Cl\n0.395420 0.882896 0.621895 Cl\n0.544955 0.364401 0.343897 Cl\n0.354411 0.410015 0.573427 Cl\n0.804443 0.264838 0.637273 Cl\n0.843152 0.832904 0.485243 Cl\n0.790096 0.763340 0.683933 Cl\n0.854411 0.089985 0.926573 Cl\n0.485107 0.225291 0.038044 Cl\n0.863114 0.988269 0.612758 Cl\n0.363114 0.511731 0.887242 Cl\n0.382271 0.183342 0.196444 Cl\n0.981084 0.875770 0.086941 Cl\n0.963405 0.356580 0.076580 Cl\n0.590686 0.149224 0.647028 Cl\n0.636886 0.488269 0.112758 Cl\n0.514893 0.774709 0.961956 Cl\n0.229110 0.562289 0.244763 Cl\n0.304443 0.235162 0.862727 Cl\n0.014893 0.725291 0.538044 Cl\n0.723729 0.563457 0.943089 Cl\n0.276271 0.436543 0.056911 Cl\n0.467618 0.329108 0.785569 Cl\n0.276263 0.005147 0.358080 Cl\n0.776263 0.494853 0.141920 Cl\n0.967618 0.170892 0.714431 Cl\n0.036595 0.643420 0.923420 Cl\n0.776271 0.063457 0.443089 Cl\n0.374179 0.997405 0.901574 Cl\n0.117729 0.683342 0.696444 Cl\n0.909314 0.649224 0.147028 Cl\n0.213040 0.396713 0.631975 Cl\n0.286960 0.896713 0.131975 Cl\n0.716462 0.365769 0.415544 Cl\n0.548762 0.849572 0.322531 Cl\n0.290096 0.736660 0.816067 Cl\n0.039070 0.397632 0.653908 Cl\n0.216462 0.134231 0.084456 Cl\n0.223729 0.936543 0.556911 Cl\n0.343152 0.667096 0.014757 Cl\n0.951238 0.349572 0.822531 Cl\n0.481084 0.624230 0.413059 Cl\n0.106913 0.172080 0.745687 Cl\n0.270890 0.062289 0.744763 Cl\n0.549232 0.577712 0.869216 Cl\n0.713040 0.103287 0.868025 Cl\n0.195557 0.735162 0.362727 Cl\n0.625821 0.002595 0.098426 Cl\n0.729110 0.937711 0.255237 Cl\n0.145589 0.910015 0.073427 Cl\n0.786960 0.603287 0.368025 Cl\n0.048762 0.650428 0.177469 Cl\n0.090686 0.350776 0.852972 Cl\n0.604580 0.117104 0.378105 Cl\n0.645589 0.589985 0.426573 Cl\n0.209904 0.236660 0.316067 Cl\n0.203698 0.661236 0.985362 Cl\n0.882271 0.316658 0.303556 Cl\n0.283538 0.634231 0.584456 Cl\n0.136886 0.011731 0.387242 Cl\n0.895420 0.617104 0.878105 Cl\n0.656848 0.332904 0.985243 Cl\n0.044955 0.135599 0.156103 Cl\n0.985107 0.274709 0.461956 Cl\n0.874179 0.502595 0.598426 Cl\n0.018916 0.124230 0.913059 Cl\n0.156848 0.167096 0.514757 Cl\n0.032382 0.829108 0.285569 Cl\n0.770890 0.437711 0.755237 Cl\n0.955045 0.864401 0.843897 Cl\n0.539070 0.102368 0.846092 Cl\n0.518916 0.375770 0.586941 Cl\n0.104580 0.382896 0.121895 Cl\n0.463405 0.143420 0.423420 Cl\n0.460930 0.897632 0.153908 Cl\n0.606913 0.327920 0.754313 Cl\n0.393087 0.672080 0.245687 Cl\n0.049232 0.922288 0.630784 Cl\n0.703698 0.838764 0.514638 Cl\n",
"nsites": 128,
"nelements": 3,
"elements": [
"P",
"N",
"Cl"
],
"chemical_system": "Cl-N-P",
"density": 1.8627953527839658,
"density_atomic": 0.03371532596621772,
"volume": 3796.493028964163,
"volume_molar": 17.861730792797616,
"formula_full": "P24 N8 Cl96",
"formula_reduced": "P3NCl12",
"formula_anonymous": "AB3C12",
"energy": -511.2475067,
"energy_per_atom": -3.99412114609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.4155067,
"band_gap": 1.7955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.027000Z",
"spacegroup": 14
},
{
"id": "mp-680306",
"created_at": "2022-09-04T14:39:35.380177Z",
"structure_string": "Rb56 Si40 O68\n1.0\n8.000233 0.000000 0.000000\n0.000000 14.730443 0.000000\n0.000000 6.954067 32.231335\nRb Si O\n56 40 68\ndirect\n0.946438 0.204049 0.742495 Rb\n0.402340 0.420937 0.287667 Rb\n0.361448 0.799440 0.639311 Rb\n0.030604 0.177936 0.628549 Rb\n0.136668 0.574024 0.215341 Rb\n0.097660 0.920937 0.787667 Rb\n0.861448 0.700560 0.860689 Rb\n0.098715 0.209040 0.855418 Rb\n0.401285 0.709040 0.355418 Rb\n0.011037 0.705512 0.741866 Rb\n0.632300 0.856559 0.527756 Rb\n0.457358 0.050999 0.933876 Rb\n0.902340 0.079063 0.212333 Rb\n0.509756 0.491755 0.066359 Rb\n0.363332 0.074024 0.715341 Rb\n0.597660 0.579063 0.712333 Rb\n0.629317 0.626622 0.467063 Rb\n0.490244 0.508245 0.933641 Rb\n0.870683 0.126622 0.967063 Rb\n0.042642 0.550999 0.433876 Rb\n0.444976 0.552520 0.609852 Rb\n0.598715 0.290960 0.644582 Rb\n0.370683 0.373378 0.532937 Rb\n0.947907 0.680536 0.615614 Rb\n0.129317 0.873378 0.032937 Rb\n0.469396 0.677936 0.128549 Rb\n0.132300 0.643441 0.972244 Rb\n0.553562 0.704049 0.242495 Rb\n0.901285 0.790960 0.144582 Rb\n0.863332 0.425976 0.784659 Rb\n0.552093 0.180536 0.115614 Rb\n0.969396 0.822064 0.371451 Rb\n0.516225 0.050400 0.608185 Rb\n0.052093 0.319464 0.384386 Rb\n0.488963 0.205512 0.241866 Rb\n0.867700 0.356559 0.027756 Rb\n0.367700 0.143441 0.472244 Rb\n0.944976 0.947480 0.890148 Rb\n0.530604 0.322064 0.871451 Rb\n0.638552 0.200560 0.360689 Rb\n0.983775 0.550400 0.108185 Rb\n0.483775 0.949600 0.391815 Rb\n0.009756 0.008245 0.433641 Rb\n0.053562 0.795951 0.257505 Rb\n0.555024 0.447480 0.390148 Rb\n0.511037 0.794488 0.758134 Rb\n0.138552 0.299440 0.139311 Rb\n0.055024 0.052520 0.109852 Rb\n0.990244 0.991755 0.566359 Rb\n0.636668 0.925976 0.284659 Rb\n0.016225 0.449600 0.891815 Rb\n0.446438 0.295951 0.757505 Rb\n0.988963 0.294488 0.258134 Rb\n0.542642 0.949001 0.066124 Rb\n0.957358 0.449001 0.566124 Rb\n0.447907 0.819464 0.884386 Rb\n0.104623 0.935393 0.675840 Si\n0.816366 0.474478 0.301345 Si\n0.762238 0.854308 0.654044 Si\n0.706881 0.145650 0.840559 Si\n0.395377 0.435393 0.175840 Si\n0.270845 0.154203 0.020171 Si\n0.293119 0.854350 0.159441 Si\n0.237762 0.145692 0.345956 Si\n0.227506 0.985571 0.298214 Si\n0.895377 0.064607 0.324160 Si\n0.737762 0.354308 0.154044 Si\n0.641133 0.939722 0.173675 Si\n0.514343 0.247882 0.992515 Si\n0.772494 0.014429 0.701786 Si\n0.485657 0.752118 0.007485 Si\n0.789052 0.180521 0.476340 Si\n0.210948 0.819479 0.523660 Si\n0.710948 0.680521 0.976340 Si\n0.262238 0.645692 0.845956 Si\n0.255914 0.772445 0.457464 Si\n0.858867 0.439722 0.673675 Si\n0.727506 0.514429 0.201786 Si\n0.770845 0.345797 0.479829 Si\n0.604623 0.564607 0.824160 Si\n0.183634 0.525522 0.698655 Si\n0.141133 0.560278 0.326325 Si\n0.744086 0.227555 0.542536 Si\n0.229155 0.654203 0.520171 Si\n0.206881 0.354350 0.659441 Si\n0.985657 0.747882 0.492515 Si\n0.729155 0.845797 0.979829 Si\n0.014343 0.252118 0.507485 Si\n0.755914 0.727555 0.042536 Si\n0.289052 0.319479 0.023660 Si\n0.793119 0.645650 0.340559 Si\n0.316366 0.025522 0.198655 Si\n0.272494 0.485571 0.798214 Si\n0.358867 0.060278 0.826325 Si\n0.244086 0.272445 0.957464 Si\n0.683634 0.974478 0.801345 Si\n0.706594 0.885749 0.605750 O\n0.247298 0.622021 0.671373 O\n0.004111 0.636805 0.339812 O\n0.723248 0.980934 0.751487 O\n0.520739 0.504247 0.198936 O\n0.762228 0.247270 0.815231 O\n0.737772 0.747270 0.315231 O\n0.790826 0.617173 0.182736 O\n0.978672 0.511847 0.695860 O\n0.722971 0.625031 0.788976 O\n0.803393 0.997602 0.362987 O\n0.495889 0.136805 0.839812 O\n0.264313 0.614444 0.290491 O\n0.020739 0.995753 0.301064 O\n0.223248 0.519066 0.748513 O\n0.752702 0.377979 0.328627 O\n0.478672 0.988153 0.804140 O\n0.028031 0.135861 0.342284 O\n0.793406 0.385749 0.105750 O\n0.222971 0.874969 0.711024 O\n0.277029 0.374969 0.211024 O\n0.773481 0.499818 0.632086 O\n0.185607 0.565480 0.820195 O\n0.696607 0.497602 0.862987 O\n0.237772 0.752730 0.184769 O\n0.764313 0.885556 0.209509 O\n0.521328 0.011847 0.195860 O\n0.685607 0.934520 0.679805 O\n0.735687 0.385556 0.709509 O\n0.979261 0.004247 0.698936 O\n0.209174 0.382827 0.817264 O\n0.262228 0.252730 0.684769 O\n0.971969 0.864139 0.657716 O\n0.814393 0.434520 0.179805 O\n0.747298 0.877979 0.828627 O\n0.297016 0.247305 0.322161 O\n0.235687 0.114444 0.790491 O\n0.252702 0.122021 0.171373 O\n0.273481 0.000182 0.867914 O\n0.290826 0.882827 0.317264 O\n0.772974 0.119553 0.888034 O\n0.276470 0.434668 0.685831 O\n0.206594 0.614251 0.894250 O\n0.272974 0.380447 0.611966 O\n0.223530 0.934668 0.185831 O\n0.303393 0.502398 0.137013 O\n0.727026 0.619553 0.388034 O\n0.471969 0.635861 0.842284 O\n0.709174 0.117173 0.682736 O\n0.479261 0.495753 0.801064 O\n0.777029 0.125031 0.288976 O\n0.995889 0.363195 0.660188 O\n0.702984 0.752695 0.677839 O\n0.196607 0.002398 0.637013 O\n0.776470 0.065332 0.814169 O\n0.276752 0.019066 0.248513 O\n0.776752 0.480934 0.251487 O\n0.314393 0.065480 0.320195 O\n0.226519 0.500182 0.367914 O\n0.528031 0.364139 0.157716 O\n0.723530 0.565332 0.314169 O\n0.293406 0.114251 0.394250 O\n0.021328 0.488153 0.304140 O\n0.797016 0.252695 0.177839 O\n0.504111 0.863195 0.160188 O\n0.726519 0.999818 0.132086 O\n0.202984 0.747305 0.822161 O\n0.227026 0.880447 0.111966 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Rb",
"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.0591444456892707,
"density_atomic": 0.04317646779414221,
"volume": 3798.365368420666,
"volume_molar": 13.947738357645434,
"formula_full": "Rb56 Si40 O68",
"formula_reduced": "Rb14Si10O17",
"formula_anonymous": "A10B14C17",
"energy": -967.14364855,
"energy_per_atom": -5.897217369207317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.42764855,
"band_gap": 1.4386,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.863000Z",
"spacegroup": 14
},
{
"id": "mp-1206091",
"created_at": "2022-09-04T14:46:40.263666Z",
"structure_string": "Nd2 Zn1 Sb3\n1.0\n9.629808 0.000000 0.000000\n0.000000 9.629808 0.000000\n0.000000 0.000000 41.054780\nNd Zn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242978 Nd\n0.500000 0.500000 0.757022 Nd\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.691187 Sb\n0.500000 0.500000 0.308813 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Zn",
"Sb"
],
"chemical_system": "Nd-Sb-Zn",
"density": 0.3136775852979132,
"density_atomic": 0.001575985671798364,
"volume": 3807.141211603386,
"volume_molar": 382.11900449120895,
"formula_full": "Nd2 Zn1 Sb3",
"formula_reduced": "Nd2ZnSb3",
"formula_anonymous": "AB2C3",
"energy": -11.85748097,
"energy_per_atom": -1.9762468283333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.28148097,
"band_gap": 0.088,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1952311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.456000Z",
"spacegroup": 123
},
{
"id": "mp-651121",
"created_at": "2022-09-04T14:42:42.672553Z",
"structure_string": "Cs24 Hg8 I40\n1.0\n10.400348 0.000000 0.000000\n0.000000 18.936097 0.000000\n0.000000 0.000000 19.339094\nCs Hg I\n24 8 40\ndirect\n0.913729 0.595027 0.101710 Cs\n0.927684 0.355757 0.311026 Cs\n0.913729 0.095027 0.398290 Cs\n0.413729 0.404973 0.398290 Cs\n0.586271 0.595027 0.601710 Cs\n0.427684 0.644243 0.188974 Cs\n0.427684 0.144243 0.311026 Cs\n0.083433 0.680185 0.428138 Cs\n0.583433 0.819815 0.428138 Cs\n0.086271 0.404973 0.898290 Cs\n0.583433 0.319815 0.071862 Cs\n0.916567 0.819815 0.928138 Cs\n0.072316 0.144243 0.811026 Cs\n0.083433 0.180185 0.071862 Cs\n0.416567 0.680185 0.928138 Cs\n0.072316 0.644243 0.688974 Cs\n0.572316 0.355757 0.811026 Cs\n0.586271 0.095027 0.898290 Cs\n0.086271 0.904973 0.601710 Cs\n0.927684 0.855757 0.188974 Cs\n0.572316 0.855757 0.688974 Cs\n0.416567 0.180185 0.571862 Cs\n0.413729 0.904973 0.101710 Cs\n0.916567 0.319815 0.571862 Cs\n0.808750 0.566157 0.843590 Hg\n0.808750 0.066157 0.656410 Hg\n0.691250 0.066157 0.156410 Hg\n0.691250 0.566157 0.343590 Hg\n0.191250 0.433843 0.156410 Hg\n0.308750 0.433843 0.656410 Hg\n0.191250 0.933843 0.343590 Hg\n0.308750 0.933843 0.843590 Hg\n0.329856 0.751786 0.570944 I\n0.332131 0.996728 0.452019 I\n0.363507 0.527920 0.769004 I\n0.452993 0.615107 0.403343 I\n0.636493 0.972080 0.269004 I\n0.332131 0.496728 0.047981 I\n0.863507 0.972080 0.769004 I\n0.670144 0.748214 0.070944 I\n0.452993 0.115107 0.096657 I\n0.170144 0.251786 0.429056 I\n0.667869 0.503272 0.952019 I\n0.863507 0.472080 0.730996 I\n0.667869 0.003272 0.547981 I\n0.952993 0.884893 0.403343 I\n0.136493 0.027920 0.230996 I\n0.363507 0.027920 0.730996 I\n0.832131 0.003272 0.047981 I\n0.047007 0.115107 0.596657 I\n0.799718 0.693140 0.288288 I\n0.136493 0.527920 0.269004 I\n0.829856 0.748214 0.570944 I\n0.952993 0.384893 0.096657 I\n0.670144 0.248214 0.429056 I\n0.799718 0.193140 0.211712 I\n0.200282 0.806860 0.788288 I\n0.167869 0.996728 0.952019 I\n0.047007 0.615107 0.903343 I\n0.167869 0.496728 0.547981 I\n0.299718 0.806860 0.288288 I\n0.299718 0.306860 0.211712 I\n0.832131 0.503272 0.452019 I\n0.329856 0.251786 0.929056 I\n0.636493 0.472080 0.230996 I\n0.829856 0.248214 0.929056 I\n0.547007 0.884893 0.903343 I\n0.170144 0.751786 0.070944 I\n0.547007 0.384893 0.596657 I\n0.700282 0.693140 0.788288 I\n0.200282 0.306860 0.711712 I\n0.700282 0.193140 0.711712 I\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"I"
],
"chemical_system": "Cs-Hg-I",
"density": 4.30347703175917,
"density_atomic": 0.018904188157334346,
"volume": 3808.6798227336635,
"volume_molar": 31.856119447602733,
"formula_full": "Cs24 Hg8 I40",
"formula_reduced": "Cs3HgI5",
"formula_anonymous": "AB3C5",
"energy": -183.37406997,
"energy_per_atom": -2.5468620829166664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.21406997,
"band_gap": 2.035,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3044374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.009000Z",
"spacegroup": 61
},
{
"id": "mp-680198",
"created_at": "2022-09-04T14:43:11.521150Z",
"structure_string": "Cs16 Th8 P20 Se68\n1.0\n33.282721 0.000000 0.000000\n0.000000 10.411409 0.000000\n0.000000 1.135582 10.993678\nCs Th P Se\n16 8 20 68\ndirect\n0.733873 0.691284 0.803257 Cs\n0.272191 0.802490 0.165994 Cs\n0.266127 0.308716 0.196743 Cs\n0.766127 0.691284 0.303257 Cs\n0.727809 0.197510 0.834006 Cs\n0.054571 0.822101 0.646283 Cs\n0.445429 0.822101 0.146283 Cs\n0.554571 0.177899 0.853717 Cs\n0.233873 0.308716 0.696743 Cs\n0.065097 0.302861 0.732471 Cs\n0.772191 0.197510 0.334006 Cs\n0.434903 0.302861 0.232471 Cs\n0.945429 0.177899 0.353717 Cs\n0.565097 0.697139 0.767529 Cs\n0.227809 0.802490 0.665994 Cs\n0.934903 0.697139 0.267529 Cs\n0.599586 0.648151 0.290951 Th\n0.900414 0.648151 0.790951 Th\n0.608734 0.209473 0.340108 Th\n0.108734 0.790527 0.159892 Th\n0.891266 0.209473 0.840108 Th\n0.099586 0.351849 0.209049 Th\n0.391266 0.790527 0.659892 Th\n0.400414 0.351849 0.709049 Th\n0.528933 0.976770 0.446470 P\n0.813761 0.382214 0.002744 P\n0.313761 0.617786 0.497256 P\n0.471067 0.023230 0.553530 P\n0.686239 0.382214 0.502744 P\n0.665415 0.996370 0.137480 P\n0.135035 0.140489 0.482037 P\n0.834585 0.996370 0.637480 P\n0.334585 0.003630 0.862520 P\n0.136734 0.517759 0.904971 P\n0.028933 0.023230 0.053530 P\n0.863266 0.482241 0.095029 P\n0.363266 0.517759 0.404971 P\n0.635035 0.859511 0.017963 P\n0.364965 0.140489 0.982037 P\n0.636734 0.482241 0.595029 P\n0.971067 0.976770 0.946470 P\n0.864965 0.859511 0.517963 P\n0.165415 0.003630 0.362520 P\n0.186239 0.617786 0.997256 P\n0.353864 0.313204 0.476655 Se\n0.729270 0.983568 0.113598 Se\n0.359575 0.064708 0.676303 Se\n0.640514 0.194485 0.087951 Se\n0.640425 0.935292 0.323697 Se\n0.827794 0.173399 0.034264 Se\n0.244637 0.561748 0.938376 Se\n0.639407 0.433496 0.789181 Se\n0.471731 0.890108 0.723739 Se\n0.744637 0.438252 0.561624 Se\n0.139407 0.566504 0.710819 Se\n0.580309 0.031386 0.557539 Se\n0.360593 0.566504 0.210819 Se\n0.025313 0.230036 0.080295 Se\n0.854316 0.930422 0.330513 Se\n0.021489 0.463114 0.252584 Se\n0.028269 0.890108 0.223739 Se\n0.140425 0.064708 0.176303 Se\n0.525313 0.769964 0.419705 Se\n0.270730 0.016432 0.886402 Se\n0.860593 0.433496 0.289181 Se\n0.928631 0.839259 0.575686 Se\n0.428631 0.160741 0.924314 Se\n0.145684 0.069578 0.669487 Se\n0.974687 0.769964 0.919705 Se\n0.163845 0.323503 0.404537 Se\n0.521489 0.536886 0.247416 Se\n0.229270 0.016432 0.386402 Se\n0.580423 0.426356 0.497877 Se\n0.836155 0.676497 0.595463 Se\n0.478511 0.463114 0.752584 Se\n0.073781 0.576085 0.346089 Se\n0.327794 0.826601 0.465736 Se\n0.172206 0.826601 0.965736 Se\n0.859486 0.194485 0.587951 Se\n0.770730 0.983568 0.613598 Se\n0.755363 0.438252 0.061624 Se\n0.080423 0.573644 0.002123 Se\n0.859575 0.935292 0.823697 Se\n0.359486 0.805515 0.912049 Se\n0.670155 0.434205 0.305146 Se\n0.573781 0.423915 0.153911 Se\n0.571369 0.839259 0.075686 Se\n0.140514 0.805515 0.412049 Se\n0.255363 0.561748 0.438376 Se\n0.528269 0.109892 0.276261 Se\n0.474687 0.230036 0.580295 Se\n0.672206 0.173399 0.534264 Se\n0.978511 0.536886 0.747416 Se\n0.829845 0.434205 0.805146 Se\n0.071369 0.160741 0.424314 Se\n0.419691 0.968614 0.442461 Se\n0.336155 0.323503 0.904537 Se\n0.329845 0.565795 0.694854 Se\n0.170155 0.565795 0.194854 Se\n0.853864 0.686796 0.023345 Se\n0.926219 0.423915 0.653911 Se\n0.919577 0.426356 0.997877 Se\n0.646136 0.686796 0.523345 Se\n0.419577 0.573644 0.502123 Se\n0.663845 0.676497 0.095463 Se\n0.146136 0.313204 0.976655 Se\n0.645684 0.930422 0.830513 Se\n0.426219 0.576085 0.846089 Se\n0.080309 0.968614 0.942461 Se\n0.919691 0.031386 0.057539 Se\n0.971731 0.109892 0.776261 Se\n0.354316 0.069578 0.169487 Se\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Cs",
"Th",
"P",
"Se"
],
"chemical_system": "Cs-P-Se-Th",
"density": 4.346506079215855,
"density_atomic": 0.029399955844340395,
"volume": 3809.529531030246,
"volume_molar": 20.483502736822256,
"formula_full": "Cs16 Th8 P20 Se68",
"formula_reduced": "Cs4Th2P5Se17",
"formula_anonymous": "A2B4C5D17",
"energy": -542.6659670399999,
"energy_per_atom": -4.845231848571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.56996704,
"band_gap": 1.3128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.500000Z",
"spacegroup": 14
},
{
"id": "mp-685447",
"created_at": "2022-09-04T14:43:05.225353Z",
"structure_string": "Pr10 Mo72 Se96\n1.0\n6.826381 0.002797 0.203029\n0.062561 57.226196 58.531083\n0.006556 0.001089 9.754126\nPr Mo Se\n10 72 96\ndirect\n0.999862 0.249839 0.001202 Pr\n0.000059 0.416683 0.999898 Pr\n0.000005 0.500004 0.999968 Pr\n-0.000003 0.583333 -0.000002 Pr\n0.999955 0.749993 0.000053 Pr\n0.000253 0.833359 0.999799 Pr\n0.000119 0.916822 0.998831 Pr\n0.000005 0.083334 -0.000008 Pr\n0.999748 0.333309 0.000192 Pr\n-0.000009 0.666660 0.000049 Pr\n0.234174 0.071977 0.560351 Mo\n0.235912 0.155319 0.558197 Mo\n0.234812 0.238355 0.560920 Mo\n0.235511 0.321789 0.560872 Mo\n0.235894 0.405182 0.560791 Mo\n0.235604 0.488498 0.560844 Mo\n0.235647 0.571837 0.560811 Mo\n0.235902 0.655174 0.560785 Mo\n0.424043 0.026765 0.235123 Mo\n0.236097 0.738501 0.560883 Mo\n0.422450 0.110466 0.236706 Mo\n0.235256 0.821806 0.560959 Mo\n0.443419 0.015480 0.578344 Mo\n0.424294 0.193439 0.234746 Mo\n0.235030 0.905385 0.560549 Mo\n0.438292 0.099165 0.574866 Mo\n0.423426 0.277021 0.236382 Mo\n0.235975 0.988701 0.558093 Mo\n0.443286 0.182113 0.578925 Mo\n0.423085 0.360377 0.236239 Mo\n0.439803 0.265606 0.577280 Mo\n0.423063 0.443739 0.236100 Mo\n0.439506 0.348878 0.576872 Mo\n0.423025 0.527092 0.235926 Mo\n0.439177 0.432259 0.577170 Mo\n0.423018 0.610399 0.236084 Mo\n0.439232 0.515614 0.577026 Mo\n0.561672 0.067504 0.425081 Mo\n0.423056 0.693709 0.236352 Mo\n0.439355 0.598931 0.577030 Mo\n0.556511 0.151167 0.421682 Mo\n0.577531 0.056198 0.763362 Mo\n0.422925 0.777060 0.236314 Mo\n0.439290 0.682249 0.577092 Mo\n0.562614 0.234212 0.425237 Mo\n0.575887 0.139889 0.765018 Mo\n0.423051 0.860421 0.235981 Mo\n0.439267 0.765588 0.577108 Mo\n0.560607 0.317774 0.423292 Mo\n0.578000 0.222821 0.763416 Mo\n0.422009 0.943848 0.236537 Mo\n0.439292 0.848908 0.576752 Mo\n0.560669 0.401056 0.422926 Mo\n0.576908 0.306269 0.763768 Mo\n0.437412 0.932452 0.574766 Mo\n0.560769 0.484397 0.422926 Mo\n0.577070 0.389592 0.763883 Mo\n0.560782 0.567740 0.422959 Mo\n0.576966 0.472930 0.763956 Mo\n0.560796 0.651078 0.422952 Mo\n0.576997 0.556256 0.763951 Mo\n0.560727 0.734413 0.422896 Mo\n0.576993 0.639600 0.763771 Mo\n0.560441 0.817768 0.423138 Mo\n0.764019 0.011347 0.441840 Mo\n0.576933 0.722950 0.763679 Mo\n0.560222 0.901063 0.422691 Mo\n0.765844 0.094698 0.439614 Mo\n0.576900 0.806273 0.763954 Mo\n0.556677 0.984558 0.421148 Mo\n0.764210 0.177958 0.441986 Mo\n0.576516 0.889641 0.763670 Mo\n0.764926 0.261289 0.439378 Mo\n0.575664 0.973240 0.765062 Mo\n0.764504 0.344846 0.439134 Mo\n0.764131 0.428163 0.439162 Mo\n0.764458 0.511502 0.439169 Mo\n0.764282 0.594837 0.439124 Mo\n0.764007 0.678159 0.439214 Mo\n0.763956 0.761474 0.439273 Mo\n0.764843 0.844882 0.439123 Mo\n0.765198 0.928321 0.439043 Mo\n0.122109 0.031363 0.378915 Se\n0.123045 0.114538 0.376667 Se\n0.122223 0.198015 0.379074 Se\n0.122445 0.281509 0.376928 Se\n0.121751 0.364809 0.376114 Se\n0.121768 0.448157 0.376368 Se\n0.237461 0.000070 0.237425 Se\n0.121587 0.531503 0.376232 Se\n0.242189 0.083183 0.242685 Se\n0.121605 0.614827 0.376250 Se\n0.237042 0.166776 0.237306 Se\n0.243618 0.061968 0.878149 Se\n0.121641 0.698155 0.376262 Se\n0.242059 0.249904 0.242336 Se\n0.249886 0.145482 0.876520 Se\n0.121751 0.781485 0.376419 Se\n0.241149 0.333337 0.242101 Se\n0.243604 0.228739 0.877179 Se\n0.121612 0.864825 0.376105 Se\n0.241743 0.416652 0.241768 Se\n0.245420 0.312057 0.878233 Se\n0.122492 0.947878 0.375804 Se\n0.241650 0.499996 0.241758 Se\n0.245890 0.395462 0.878198 Se\n0.241644 0.583321 0.241848 Se\n0.245779 0.478781 0.878238 Se\n0.377798 0.031003 0.750536 Se\n0.241712 0.666645 0.241866 Se\n0.245869 0.562110 0.878308 Se\n0.376966 0.113908 0.755690 Se\n0.241799 0.749973 0.241805 Se\n0.245921 0.645440 0.878296 Se\n0.376891 0.197689 0.750757 Se\n0.241384 0.833290 0.242134 Se\n0.245892 0.728785 0.878262 Se\n0.376233 0.280550 0.755139 Se\n0.241915 0.916572 0.242386 Se\n0.245720 0.812058 0.878240 Se\n0.376275 0.363920 0.754298 Se\n0.245498 0.895383 0.878859 Se\n0.376242 0.447264 0.754401 Se\n0.250233 0.978829 0.876497 Se\n0.376188 0.530594 0.754441 Se\n0.376242 0.613932 0.754328 Se\n0.376226 0.697277 0.754283 Se\n0.376138 0.780593 0.754507 Se\n0.376976 0.863884 0.754408 Se\n0.376896 0.947287 0.755336 Se\n0.623047 0.052755 0.244323 Se\n0.622180 0.135661 0.249459 Se\n0.623110 0.219391 0.244602 Se\n0.623069 0.302785 0.245642 Se\n0.623773 0.386065 0.245534 Se\n0.623714 0.469405 0.245563 Se\n0.750096 0.021180 0.123504 Se\n0.623763 0.552745 0.245589 Se\n0.756403 0.104701 0.121853 Se\n0.623886 0.636073 0.245614 Se\n0.749801 0.187846 0.123433 Se\n0.757806 0.083486 0.757307 Se\n0.623820 0.719392 0.245716 Se\n0.754478 0.271287 0.121072 Se\n0.762563 0.166599 0.762608 Se\n0.623727 0.802741 0.245706 Se\n0.754251 0.354602 0.121819 Se\n0.758090 0.250095 0.757662 Se\n0.623784 0.886132 0.244767 Se\n0.754208 0.437889 0.121711 Se\n0.758560 0.333370 0.757824 Se\n0.623106 0.968980 0.249245 Se\n0.754166 0.521237 0.121663 Se\n0.758228 0.416690 0.758175 Se\n0.754066 0.604561 0.121640 Se\n0.758318 0.500026 0.758118 Se\n0.876992 0.052128 0.623323 Se\n0.754105 0.687879 0.121770 Se\n0.758317 0.583351 0.758151 Se\n0.877924 0.135299 0.621085 Se\n0.754146 0.771196 0.121841 Se\n0.758286 0.666675 0.758203 Se\n0.877525 0.218790 0.624188 Se\n0.754671 0.854609 0.121719 Se\n0.758297 0.750011 0.758248 Se\n0.878304 0.301842 0.623944 Se\n0.756349 0.937933 0.122793 Se\n0.758993 0.833325 0.757995 Se\n0.878285 0.385174 0.623597 Se\n0.757909 0.916761 0.757663 Se\n0.878423 0.468513 0.623634 Se\n0.762914 0.999887 0.762700 Se\n0.878368 0.551848 0.623668 Se\n0.878320 0.635171 0.623801 Se\n0.878214 0.718511 0.623707 Se\n0.878335 0.801843 0.623942 Se\n0.877549 0.885159 0.623053 Se\n0.877771 0.968657 0.620931 Se\n",
"nsites": 178,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"Se"
],
"chemical_system": "Mo-Pr-Se",
"density": 6.928617333986503,
"density_atomic": 0.04672018865540012,
"volume": 3809.916122404741,
"volume_molar": 12.889804029727381,
"formula_full": "Pr10 Mo72 Se96",
"formula_reduced": "Pr5(Mo3Se4)12",
"formula_anonymous": "A5B36C48",
"energy": -1331.21640317,
"energy_per_atom": -7.478743838033707,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1285.90440317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2418114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.560000Z",
"spacegroup": 2
},
{
"id": "mp-651155",
"created_at": "2022-09-04T14:46:01.540336Z",
"structure_string": "Te16 I64\n1.0\n14.431409 0.000000 0.000000\n0.000000 11.619828 0.000000\n0.000000 3.184245 22.720555\nTe I\n16 64\ndirect\n0.369885 0.234627 0.830612 Te\n0.869885 0.765373 0.669388 Te\n0.861690 0.044504 0.810840 Te\n0.354070 0.827253 0.893499 Te\n0.645930 0.172747 0.106501 Te\n0.628741 0.639531 0.374199 Te\n0.145930 0.827253 0.393499 Te\n0.130115 0.234627 0.330612 Te\n0.128741 0.360469 0.125801 Te\n0.871259 0.639531 0.874199 Te\n0.854070 0.172747 0.606501 Te\n0.371259 0.360469 0.625801 Te\n0.638310 0.044504 0.310840 Te\n0.138310 0.955496 0.189160 Te\n0.361690 0.955496 0.689160 Te\n0.630115 0.765373 0.169388 Te\n0.243409 0.016460 0.801279 I\n0.748239 0.610020 0.256964 I\n0.482811 0.058030 0.906165 I\n0.506815 0.462637 0.350245 I\n0.239402 0.504259 0.560809 I\n0.737682 0.222514 0.825261 I\n0.006815 0.537363 0.149755 I\n0.523282 0.077354 0.406643 I\n0.743409 0.983540 0.698721 I\n0.017916 0.806637 0.274954 I\n0.756591 0.983540 0.198721 I\n0.983542 0.312975 0.537723 I\n0.001649 0.409665 0.345831 I\n0.741755 0.865354 0.883971 I\n0.017189 0.058030 0.406165 I\n0.471675 0.308016 0.527653 I\n0.742006 0.118520 0.514572 I\n0.242006 0.881480 0.985428 I\n0.028325 0.308016 0.027653 I\n0.493185 0.537363 0.649755 I\n0.498351 0.409665 0.845831 I\n0.982811 0.941970 0.593835 I\n0.011980 0.176149 0.215784 I\n0.748095 0.727220 0.578782 I\n0.237682 0.777486 0.674739 I\n0.251905 0.272780 0.421218 I\n0.993185 0.462637 0.850245 I\n0.757994 0.118520 0.014572 I\n0.248095 0.272780 0.921218 I\n0.740467 0.352676 0.632817 I\n0.758245 0.865354 0.383971 I\n0.971675 0.691984 0.972347 I\n0.511980 0.823851 0.284216 I\n0.517189 0.941970 0.093835 I\n0.516458 0.312975 0.037723 I\n0.258245 0.134646 0.116029 I\n0.482084 0.806637 0.774954 I\n0.759533 0.352676 0.132817 I\n0.260598 0.504259 0.060809 I\n0.483542 0.687025 0.962277 I\n0.257994 0.881480 0.485428 I\n0.739402 0.495741 0.939191 I\n0.240467 0.647324 0.867183 I\n0.248239 0.389980 0.243036 I\n0.501649 0.590335 0.154169 I\n0.517916 0.193363 0.225046 I\n0.023282 0.922646 0.093357 I\n0.976718 0.077354 0.906643 I\n0.982084 0.193363 0.725046 I\n0.476718 0.922646 0.593357 I\n0.751761 0.610020 0.756964 I\n0.998351 0.590335 0.654169 I\n0.488020 0.176149 0.715784 I\n0.760598 0.495741 0.439191 I\n0.262318 0.777486 0.174739 I\n0.016458 0.687025 0.462277 I\n0.256591 0.016460 0.301279 I\n0.241755 0.134646 0.616029 I\n0.762318 0.222514 0.325261 I\n0.988020 0.823851 0.784216 I\n0.251761 0.389980 0.743036 I\n0.751905 0.727220 0.078782 I\n0.528325 0.691984 0.472347 I\n0.259533 0.647324 0.367183 I\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Te",
"I"
],
"chemical_system": "I-Te",
"density": 4.42959911406012,
"density_atomic": 0.0209972595422376,
"volume": 3810.021009602413,
"volume_molar": 28.680603522978807,
"formula_full": "Te16 I64",
"formula_reduced": "TeI4",
"formula_anonymous": "AB4",
"energy": -181.64438316,
"energy_per_atom": -2.2705547895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.38838316,
"band_gap": 1.5632,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063626,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.825000Z",
"spacegroup": 14
},
{
"id": "mp-1196651",
"created_at": "2022-09-04T14:44:17.236264Z",
"structure_string": "Rb64 Mn40 O80\n1.0\n-0.010732 0.000004 12.353936\n10.877447 0.000000 -5.872852\n0.000007 28.377778 0.000010\nRb Mn O\n64 40 80\ndirect\n0.723260 0.377106 0.407074 Rb\n0.776741 0.622895 0.907074 Rb\n0.276740 0.622894 0.592926 Rb\n0.223259 0.377105 0.092926 Rb\n0.388463 0.231242 0.403022 Rb\n0.111537 0.768759 0.903022 Rb\n0.611537 0.768758 0.596978 Rb\n0.888463 0.231241 0.096978 Rb\n0.103381 0.771060 0.280421 Rb\n0.396621 0.228941 0.780421 Rb\n0.896619 0.228940 0.719579 Rb\n0.603379 0.771059 0.219579 Rb\n0.766448 0.588040 0.285356 Rb\n0.733552 0.411960 0.785355 Rb\n0.233551 0.411960 0.714644 Rb\n0.266448 0.588040 0.214645 Rb\n0.825131 0.155500 0.349062 Rb\n0.674869 0.844500 0.849063 Rb\n0.174869 0.844500 0.650938 Rb\n0.325131 0.155500 0.150937 Rb\n0.172839 0.340056 0.337902 Rb\n0.327161 0.659946 0.837901 Rb\n0.827161 0.659944 0.662098 Rb\n0.672839 0.340054 0.162099 Rb\n0.267064 0.113270 0.282287 Rb\n0.232936 0.886729 0.782287 Rb\n0.732936 0.886730 0.717713 Rb\n0.767064 0.113271 0.217713 Rb\n0.164807 0.809682 0.153534 Rb\n0.335195 0.190317 0.653534 Rb\n0.835193 0.190318 0.846466 Rb\n0.664805 0.809683 0.346466 Rb\n0.220983 0.896578 0.404196 Rb\n0.279016 0.103423 0.904196 Rb\n0.779017 0.103422 0.595804 Rb\n0.720984 0.896577 0.095804 Rb\n0.879191 0.718357 0.409305 Rb\n0.620809 0.281644 0.909305 Rb\n0.120809 0.281643 0.590695 Rb\n0.379191 0.718356 0.090695 Rb\n0.598840 0.247926 0.292531 Rb\n0.901161 0.752075 0.792531 Rb\n0.401160 0.752074 0.707469 Rb\n0.098839 0.247925 0.207469 Rb\n0.325174 0.680313 0.344654 Rb\n0.174826 0.319685 0.844654 Rb\n0.674826 0.319687 0.655346 Rb\n0.825174 0.680315 0.155346 Rb\n0.865923 0.219717 0.476788 Rb\n0.634077 0.780283 0.976788 Rb\n0.134077 0.780283 0.523212 Rb\n0.365923 0.219717 0.023212 Rb\n0.293459 0.119391 0.526295 Rb\n0.206540 0.880609 0.026295 Rb\n0.706541 0.880609 0.473705 Rb\n0.793460 0.119391 0.973705 Rb\n0.627953 0.303190 0.532344 Rb\n0.872047 0.696811 0.032344 Rb\n0.372047 0.696810 0.467656 Rb\n0.127953 0.303189 0.967656 Rb\n0.197545 0.356159 0.464749 Rb\n0.302455 0.643840 0.964749 Rb\n0.802455 0.643841 0.535251 Rb\n0.697545 0.356160 0.035251 Rb\n0.003362 0.490111 0.349526 Mn\n0.496639 0.509888 0.849526 Mn\n0.996638 0.509889 0.650474 Mn\n0.503361 0.490112 0.150474 Mn\n0.991938 0.001912 0.348699 Mn\n0.508064 0.998091 0.848699 Mn\n0.008062 0.998088 0.651301 Mn\n0.491936 0.001909 0.151301 Mn\n0.485066 0.505468 0.348427 Mn\n0.014933 0.494531 0.848427 Mn\n0.514934 0.494532 0.651573 Mn\n0.985067 0.505469 0.151573 Mn\n0.508978 0.985477 0.349971 Mn\n0.991020 0.014522 0.849972 Mn\n0.491022 0.014523 0.650029 Mn\n0.008980 0.985478 0.150028 Mn\n0.454834 0.952733 0.250598 Mn\n0.045164 0.047267 0.750597 Mn\n0.545166 0.047267 0.749402 Mn\n0.954836 0.952733 0.249403 Mn\n0.952885 0.450849 0.250524 Mn\n0.547114 0.549151 0.750523 Mn\n0.047115 0.549151 0.749476 Mn\n0.452886 0.450849 0.249477 Mn\n0.015963 0.025956 0.450153 Mn\n0.484036 0.974045 0.950152 Mn\n0.984037 0.974044 0.549847 Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 0.991550 O\n0.979767 0.376297 0.399518 O\n0.520232 0.623702 0.899518 O\n0.020233 0.623703 0.600482 O\n0.479768 0.376298 0.100482 O\n0.597067 0.967717 0.296212 O\n0.902933 0.032283 0.796212 O\n0.402933 0.032283 0.703788 O\n0.097067 0.967717 0.203788 O\n0.027379 0.109246 0.294201 O\n0.472620 0.890752 0.794200 O\n0.972621 0.890754 0.705799 O\n0.527380 0.109248 0.205800 O\n0.875073 0.957767 0.399030 O\n0.624927 0.042232 0.899031 O\n0.124927 0.042233 0.600970 O\n0.375073 0.957768 0.100969 O\n0.364186 0.940846 0.489511 O\n0.135816 0.059154 0.989511 O\n0.635814 0.059154 0.510489 O\n0.864184 0.940846 0.010489 O\n0.564214 0.636817 0.509084 O\n0.935786 0.363183 0.009084 O\n0.435786 0.363183 0.490916 O\n0.064214 0.636817 0.990916 O\n0.460805 0.363608 0.310173 O\n0.039196 0.636392 0.810173 O\n0.539195 0.636392 0.689827 O\n0.960804 0.363608 0.189827 O\n0.851964 0.399871 0.312596 O\n0.648037 0.600129 0.812597 O\n0.148036 0.600129 0.687404 O\n0.351963 0.399871 0.187403 O\n0.529704 0.893037 0.400504 O\n0.970296 0.106964 0.900504 O\n0.470296 0.106963 0.599496 O\n0.029704 0.893036 0.099496 O\n0.623059 0.536358 0.388892 O\n0.876941 0.463643 0.888893 O\n0.376941 0.463642 0.611108 O\n0.123059 0.536357 0.111107 O\n0.132428 0.089017 0.389877 O\n0.367570 0.910983 0.889878 O\n0.867572 0.910983 0.610123 O\n0.632430 0.089017 0.110122 O\n0.074582 0.633991 0.389985 O\n0.425420 0.366010 0.889984 O\n0.925418 0.366009 0.610015 O\n0.574580 0.633990 0.110016 O\n0.012741 0.125406 0.508543 O\n0.487259 0.874595 0.008543 O\n0.987259 0.874594 0.491457 O\n0.512741 0.125405 0.991457 O\n0.452650 0.584002 0.294960 O\n0.047351 0.415999 0.794960 O\n0.547350 0.415998 0.705040 O\n0.952649 0.584001 0.205040 O\n0.542137 0.124569 0.390309 O\n0.957863 0.875432 0.890309 O\n0.457863 0.875431 0.609691 O\n0.042137 0.124568 0.109691 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.8979800782750225,
"density_atomic": 0.048273729940994936,
"volume": 3811.5969125423603,
"volume_molar": 12.474985395495382,
"formula_full": "Rb64 Mn40 O80",
"formula_reduced": "Rb8Mn5O10",
"formula_anonymous": "A5B8C10",
"energy": -1136.03596044,
"energy_per_atom": -6.174108480652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.35596044,
"band_gap": 0.8201999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 184.003511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.284000Z",
"spacegroup": 14
}
]
}