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=created_at&page=142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=140",
"results": [
{
"id": "mp-1099868",
"created_at": "2022-09-04T14:39:10.081485Z",
"structure_string": "K8 Na24 V16 Mo16 O80\n1.0\n0.001950 0.064099 11.331494\n11.662943 -0.019787 0.002075\n-5.858246 14.690835 -5.579500\nK Na V Mo O\n8 24 16 16 80\ndirect\n0.306827 0.070658 0.117611 K\n0.307002 0.570828 0.117322 K\n0.805897 0.071522 0.117343 K\n0.805736 0.570833 0.116965 K\n0.185430 0.925205 0.877255 K\n0.055311 0.796486 0.117611 K\n0.557463 0.296770 0.116548 K\n0.557255 0.795993 0.117003 K\n0.305105 0.070940 0.608852 Na\n0.305750 0.570576 0.608918 Na\n0.805663 0.071017 0.609028 Na\n0.805280 0.571039 0.609175 Na\n0.198628 0.432500 0.394536 Na\n0.196232 0.427788 0.888658 Na\n0.199631 0.931971 0.395476 Na\n0.700574 0.433795 0.396691 Na\n0.695876 0.427818 0.888189 Na\n0.700013 0.933359 0.396852 Na\n0.696827 0.928546 0.888474 Na\n0.055086 0.290641 0.106410 Na\n0.054763 0.288261 0.607570 Na\n0.054534 0.786925 0.606254 Na\n0.555649 0.288197 0.609065 Na\n0.555192 0.787834 0.608861 Na\n0.449962 0.213839 0.397015 Na\n0.446785 0.209648 0.888878 Na\n0.450726 0.713361 0.396717 Na\n0.445628 0.710072 0.888721 Na\n0.950018 0.213286 0.396833 Na\n0.947568 0.210233 0.889559 Na\n0.949698 0.713579 0.396872 Na\n0.946010 0.710207 0.889248 Na\n0.111293 0.094853 0.257111 V\n0.100173 0.086904 0.743939 V\n0.109108 0.585835 0.254583 V\n0.099918 0.578811 0.746049 V\n0.612011 0.090955 0.257482 V\n0.603569 0.086871 0.747657 V\n0.610094 0.589085 0.257455 V\n0.600884 0.584115 0.746929 V\n0.355979 0.414800 0.255450 V\n0.351225 0.411916 0.746877 V\n0.361069 0.917360 0.257620 V\n0.354788 0.913081 0.743841 V\n0.863379 0.416476 0.257483 V\n0.850805 0.411679 0.747831 V\n0.861676 0.916803 0.257062 V\n0.849768 0.913193 0.747746 V\n0.999787 0.998597 0.996588 Mo\n0.006891 0.000224 0.500228 Mo\n0.000030 0.496024 0.994353 Mo\n0.007630 0.499981 0.501352 Mo\n0.499268 0.996057 0.993224 Mo\n0.507304 0.000249 0.501170 Mo\n0.499682 0.495800 0.992967 Mo\n0.506231 0.499427 0.500390 Mo\n0.250628 0.248524 0.995206 Mo\n0.257423 0.251130 0.501133 Mo\n0.249901 0.746422 0.994754 Mo\n0.257497 0.749857 0.499515 Mo\n0.751467 0.247869 0.994550 Mo\n0.757000 0.251075 0.500842 Mo\n0.749119 0.746642 0.992584 Mo\n0.757047 0.751074 0.501135 Mo\n0.124130 0.116893 0.483237 O\n0.118152 0.122073 0.986982 O\n0.124619 0.617149 0.484445 O\n0.118286 0.613467 0.979763 O\n0.624314 0.116990 0.484116 O\n0.617826 0.113378 0.977495 O\n0.624233 0.616884 0.484083 O\n0.617230 0.613936 0.977711 O\n0.130640 0.377566 0.007195 O\n0.141206 0.384302 0.519351 O\n0.128773 0.876325 0.007373 O\n0.140612 0.883562 0.516917 O\n0.629929 0.375961 0.002727 O\n0.640236 0.383640 0.517958 O\n0.628074 0.875278 0.001579 O\n0.640941 0.884088 0.518980 O\n0.374325 0.117057 0.483979 O\n0.370074 0.117040 0.981471 O\n0.373412 0.615499 0.482070 O\n0.368412 0.613769 0.979578 O\n0.873525 0.116647 0.483022 O\n0.869571 0.116831 0.981075 O\n0.874687 0.617369 0.484592 O\n0.866999 0.613072 0.977954 O\n0.378856 0.376975 0.002319 O\n0.391260 0.385136 0.519443 O\n0.380779 0.876094 0.004973 O\n0.390507 0.884357 0.517795 O\n0.884439 0.377218 0.008249 O\n0.891183 0.385111 0.519404 O\n0.879198 0.878475 0.004883 O\n0.891038 0.885161 0.518895 O\n0.072501 0.097207 0.145192 O\n0.077717 0.111227 0.641696 O\n0.072574 0.587060 0.143313 O\n0.081224 0.605380 0.644313 O\n0.574502 0.084114 0.143597 O\n0.582560 0.106168 0.643452 O\n0.572513 0.582831 0.143614 O\n0.580872 0.604448 0.643120 O\n0.437789 0.388445 0.356770 O\n0.435146 0.393364 0.850417 O\n0.442858 0.888603 0.357492 O\n0.429971 0.896309 0.849434 O\n0.945015 0.388609 0.357986 O\n0.934861 0.392862 0.851357 O\n0.944361 0.887663 0.356556 O\n0.931161 0.896612 0.852678 O\n0.326791 0.308201 0.142844 O\n0.332467 0.287698 0.643222 O\n0.324024 0.809047 0.144304 O\n0.336899 0.786604 0.641662 O\n0.827037 0.309345 0.143582 O\n0.830487 0.288131 0.643402 O\n0.822133 0.809675 0.142801 O\n0.831069 0.788607 0.644099 O\n0.194780 0.220480 0.358558 O\n0.182573 0.203818 0.851560 O\n0.195794 0.712820 0.355703 O\n0.186170 0.694916 0.851745 O\n0.694336 0.219804 0.357680 O\n0.688978 0.207870 0.851731 O\n0.692715 0.718427 0.357678 O\n0.685507 0.706798 0.850324 O\n0.457124 0.055230 0.267596 O\n0.439557 0.054099 0.747093 O\n0.453901 0.553731 0.266959 O\n0.436678 0.551422 0.747660 O\n0.956968 0.054969 0.266697 O\n0.938624 0.049736 0.747459 O\n0.954433 0.557450 0.267306 O\n0.935714 0.550340 0.747492 O\n0.192574 0.446975 0.255785 O\n0.185583 0.440522 0.745830 O\n0.205742 0.964860 0.265769 O\n0.188864 0.949399 0.733465 O\n0.707300 0.461289 0.267039 O\n0.686529 0.445643 0.747787 O\n0.706962 0.962158 0.267529 O\n0.685835 0.946321 0.747422 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.8384812850784993,
"density_atomic": 0.07405972205527125,
"volume": 1944.376727373239,
"volume_molar": 8.131465515770687,
"formula_full": "K8 Na24 V16 Mo16 O80",
"formula_reduced": "KNa3V2(MoO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -1054.42897369,
"energy_per_atom": -7.322423428402778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.03697369,
"band_gap": 0.5920000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9470977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.822000Z",
"spacegroup": 1
},
{
"id": "mp-763831",
"created_at": "2022-09-04T14:39:10.090730Z",
"structure_string": "Li16 Mn2 O8 F4\n1.0\n2.864964 -4.910513 0.000000\n2.864964 4.910513 0.000000\n0.000000 0.000000 10.882140\nLi Mn O F\n16 2 8 4\ndirect\n0.686774 0.686774 0.273934 Li\n0.592131 0.592131 0.627568 Li\n0.407869 0.407869 0.127568 Li\n0.313226 0.313226 0.773934 Li\n0.331577 0.654848 0.902761 Li\n0.345152 0.668423 0.402761 Li\n0.002186 0.306347 0.263479 Li\n0.007557 0.384971 0.638807 Li\n0.992443 0.615029 0.138807 Li\n0.693653 0.997814 0.763479 Li\n0.997814 0.693653 0.763479 Li\n0.615029 0.992443 0.138807 Li\n0.668423 0.345152 0.402761 Li\n0.654848 0.331577 0.902761 Li\n0.384971 0.007557 0.638807 Li\n0.306347 0.002186 0.263479 Li\n0.974154 0.974154 0.500254 Mn\n0.025846 0.025846 0.000254 Mn\n0.650282 0.650282 0.450977 O\n0.349718 0.349718 0.950977 O\n0.334287 0.673597 0.718504 O\n0.015678 0.015678 0.684895 O\n0.326403 0.665713 0.218504 O\n0.984322 0.984322 0.184895 O\n0.665713 0.326403 0.218504 O\n0.673597 0.334287 0.718504 O\n0.003980 0.351883 0.450496 F\n0.648117 0.996020 0.950496 F\n0.996020 0.648117 0.950496 F\n0.351883 0.003980 0.450496 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.304447689522204,
"density_atomic": 0.0979785292300899,
"volume": 306.18953188763305,
"volume_molar": 6.146388200886116,
"formula_full": "Li16 Mn2 O8 F4",
"formula_reduced": "Li8Mn(O2F)2",
"formula_anonymous": "AB2C4D8",
"energy": -163.9484006,
"energy_per_atom": -5.464946686666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.2684006,
"band_gap": 2.4668,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.994000Z",
"spacegroup": 36
},
{
"id": "mp-559916",
"created_at": "2022-09-04T14:39:10.093379Z",
"structure_string": "Na17 Al5 O16\n1.0\n16.618993 3.014689 0.000000\n-16.618993 3.014689 0.000000\n0.000000 2.991707 5.241010\nNa Al O\n17 5 16\ndirect\n0.329118 0.787646 0.050735 Na\n0.086926 0.910058 0.193935 Na\n0.787646 0.329118 0.050735 Na\n0.393666 0.669457 0.057258 Na\n0.509517 0.417510 0.611380 Na\n0.910058 0.086926 0.193935 Na\n0.827169 0.179674 0.463666 Na\n0.326583 0.601166 0.586310 Na\n0.601166 0.326583 0.586310 Na\n0.576252 0.484182 0.079238 Na\n0.179674 0.827169 0.463666 Na\n0.671958 0.222291 0.623995 Na\n0.669457 0.393666 0.057258 Na\n0.484182 0.576252 0.079238 Na\n0.417510 0.509517 0.611380 Na\n0.222291 0.671958 0.623995 Na\n0.999043 0.999043 0.487629 Na\n0.817189 0.177669 0.991587 Al\n0.177669 0.817189 0.991587 Al\n0.906409 0.086938 0.675625 Al\n0.086938 0.906409 0.675625 Al\n0.995658 0.995658 0.003930 Al\n0.278154 0.278154 0.022817 O\n0.790296 0.222600 0.768002 O\n0.126484 0.867430 0.878526 O\n0.953978 0.040530 0.824793 O\n0.372778 0.186316 0.377121 O\n0.040530 0.953978 0.824793 O\n0.710136 0.710136 0.300789 O\n0.896889 0.524609 0.288055 O\n0.093219 0.463910 0.015080 O\n0.524609 0.896889 0.288055 O\n0.186316 0.372778 0.377121 O\n0.620525 0.807066 0.658112 O\n0.222600 0.790296 0.768002 O\n0.807066 0.620525 0.658112 O\n0.867430 0.126484 0.878526 O\n0.463910 0.093219 0.015080 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Na",
"Al",
"O"
],
"chemical_system": "Al-Na-O",
"density": 2.4717835220641873,
"density_atomic": 0.07235880591667956,
"volume": 525.1606838807791,
"volume_molar": 8.322609368283986,
"formula_full": "Na17 Al5 O16",
"formula_reduced": "Na17Al5O16",
"formula_anonymous": "A5B16C17",
"energy": -206.81778689,
"energy_per_atom": -5.442573339210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.82578689,
"band_gap": 3.4127,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.471000Z",
"spacegroup": 8
},
{
"id": "mp-558759",
"created_at": "2022-09-04T14:39:10.093697Z",
"structure_string": "Cd8 Te12 Cl12 O26\n1.0\n-8.015409 0.000000 0.000000\n-0.021022 -10.105825 0.000000\n3.717984 3.442235 13.426163\nCd Te Cl O\n8 12 12 26\ndirect\n0.092010 0.647128 0.465147 Cd\n0.108319 0.155258 0.961862 Cd\n0.907990 0.352872 0.534853 Cd\n0.412017 0.355212 0.540769 Cd\n0.587983 0.644788 0.459231 Cd\n0.394441 0.844422 0.039120 Cd\n0.891681 0.844742 0.038138 Cd\n0.605559 0.155578 0.960880 Cd\n0.299827 0.005212 0.396525 Te\n0.248139 0.560469 0.243403 Te\n0.553624 0.275809 0.318478 Te\n0.983664 0.676012 0.709459 Te\n0.700173 0.994788 0.603475 Te\n0.861495 0.999144 0.393781 Te\n0.016336 0.323988 0.290541 Te\n0.279375 0.437498 0.757118 Te\n0.751861 0.439531 0.756597 Te\n0.446376 0.724191 0.681522 Te\n0.138505 0.000856 0.606219 Te\n0.720625 0.562502 0.242882 Te\n0.321000 0.963343 0.888732 Cl\n0.480964 0.801567 0.215009 Cl\n0.679000 0.036657 0.111268 Cl\n0.969763 0.782562 0.209087 Cl\n0.608563 0.679846 0.966218 Cl\n0.110277 0.683268 0.966932 Cl\n0.519036 0.198433 0.784991 Cl\n0.391437 0.320154 0.033782 Cl\n0.176435 0.036543 0.113625 Cl\n0.889723 0.316732 0.033068 Cl\n0.030237 0.217438 0.790913 Cl\n0.823565 0.963457 0.886375 Cl\n0.062804 0.887790 0.468112 O\n0.238079 0.815228 0.625895 O\n0.398804 0.592588 0.558794 O\n0.706801 0.329046 0.625517 O\n0.601196 0.407412 0.441206 O\n0.598765 0.821356 0.603631 O\n0.798230 0.663968 0.376191 O\n0.926235 0.914792 0.629736 O\n0.201770 0.336032 0.623809 O\n0.073765 0.085208 0.370264 O\n0.251388 0.377444 0.275187 O\n0.500739 0.476010 0.724574 O\n0.078473 0.401950 0.429599 O\n0.354840 0.057105 0.538672 O\n0.645160 0.942895 0.461328 O\n0.010034 0.493146 0.739043 O\n0.499261 0.523990 0.275426 O\n0.293199 0.670954 0.374483 O\n0.937196 0.112210 0.531888 O\n0.921527 0.598050 0.570401 O\n0.254724 0.625859 0.728649 O\n0.748612 0.622556 0.724813 O\n0.761921 0.184772 0.374105 O\n0.401235 0.178644 0.396369 O\n0.745276 0.374141 0.271351 O\n0.989966 0.506854 0.260957 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Cd",
"Te",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O-Te",
"density": 4.995751845380891,
"density_atomic": 0.05333086365950817,
"volume": 1087.550360524855,
"volume_molar": 11.29203681839556,
"formula_full": "Cd8 Te12 Cl12 O26",
"formula_reduced": "Cd4Te6Cl6O13",
"formula_anonymous": "A4B6C6D13",
"energy": -282.77137383,
"energy_per_atom": -4.875368514310345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.54137383,
"band_gap": 3.3117,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.212000Z",
"spacegroup": 2
},
{
"id": "mp-29449",
"created_at": "2022-09-04T14:39:10.095653Z",
"structure_string": "Rb16 Cu20 Cl36\n1.0\n8.836865 0.000000 0.000000\n0.000000 15.622660 0.000000\n0.000000 4.886377 15.097377\nRb Cu Cl\n16 20 36\ndirect\n0.309173 0.997900 0.000471 Rb\n0.690827 0.997900 0.500471 Rb\n0.164831 0.982029 0.301338 Rb\n0.835169 0.982029 0.801338 Rb\n0.473253 0.469744 0.478359 Rb\n0.526747 0.469744 0.978359 Rb\n0.045014 0.482580 0.118205 Rb\n0.954986 0.482580 0.618205 Rb\n0.184983 0.732359 0.885102 Rb\n0.815017 0.732359 0.385102 Rb\n0.344512 0.752131 0.569214 Rb\n0.655488 0.752131 0.069214 Rb\n0.462609 0.249529 0.764610 Rb\n0.537391 0.249529 0.264610 Rb\n0.027209 0.260690 0.401335 Rb\n0.972791 0.260690 0.901335 Rb\n0.628297 0.575256 0.718290 Cu\n0.371703 0.575256 0.218290 Cu\n0.881929 0.572791 0.815482 Cu\n0.118071 0.572791 0.315482 Cu\n0.390886 0.159445 0.559948 Cu\n0.609114 0.159445 0.059948 Cu\n0.150985 0.143474 0.662846 Cu\n0.849015 0.143474 0.162846 Cu\n0.678971 0.700300 0.797209 Cu\n0.321029 0.700300 0.297209 Cu\n0.084828 0.787501 0.122046 Cu\n0.915172 0.787501 0.622046 Cu\n0.356559 0.982214 0.736323 Cu\n0.643441 0.982214 0.236323 Cu\n0.205289 0.024595 0.585482 Cu\n0.794711 0.024595 0.085482 Cu\n0.226803 0.482519 0.796495 Cu\n0.773197 0.482519 0.296495 Cu\n0.743964 0.241858 0.586634 Cu\n0.256036 0.241858 0.086634 Cu\n0.311895 0.454081 0.683088 Cl\n0.688105 0.454081 0.183088 Cl\n0.121454 0.479276 0.917841 Cl\n0.878546 0.479276 0.417841 Cl\n0.164664 0.108468 0.809166 Cl\n0.835336 0.108468 0.309166 Cl\n0.316055 0.090381 0.454213 Cl\n0.683945 0.090381 0.954213 Cl\n0.721609 0.830994 0.690287 Cl\n0.278391 0.830994 0.190287 Cl\n0.186539 0.895011 0.694356 Cl\n0.813461 0.895011 0.194356 Cl\n0.003440 0.854966 0.487441 Cl\n0.996560 0.854966 0.987441 Cl\n0.460480 0.892444 0.873949 Cl\n0.539520 0.892444 0.373949 Cl\n0.032136 0.656044 0.703456 Cl\n0.967864 0.656044 0.203456 Cl\n0.446838 0.636415 0.786797 Cl\n0.553162 0.636415 0.286797 Cl\n0.646804 0.613339 0.571187 Cl\n0.353196 0.613339 0.071187 Cl\n0.808105 0.638822 0.924822 Cl\n0.191895 0.638822 0.424822 Cl\n0.821663 0.272200 0.701370 Cl\n0.178337 0.272200 0.201370 Cl\n0.631633 0.251741 0.464295 Cl\n0.368367 0.251741 0.964295 Cl\n0.542126 0.081495 0.675737 Cl\n0.457874 0.081495 0.175737 Cl\n0.956363 0.099414 0.588652 Cl\n0.043637 0.099414 0.088652 Cl\n0.252819 0.279319 0.570438 Cl\n0.747181 0.279319 0.070438 Cl\n0.745223 0.449673 0.811017 Cl\n0.254777 0.449673 0.311017 Cl\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Rb",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Rb",
"density": 3.1188486620835745,
"density_atomic": 0.034544411212645995,
"volume": 2084.273474999692,
"volume_molar": 17.43303923442012,
"formula_full": "Rb16 Cu20 Cl36",
"formula_reduced": "Rb4Cu5Cl9",
"formula_anonymous": "A4B5C9",
"energy": -266.37878204,
"energy_per_atom": -3.699705306111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.27478204,
"band_gap": 1.7887,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2469095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.190000Z",
"spacegroup": 7
},
{
"id": "mp-1173333",
"created_at": "2022-09-04T14:39:10.101731Z",
"structure_string": "Re3 O10\n1.0\n3.754507 3.738001 0.000000\n-3.754507 3.738001 0.000000\n0.000000 3.261526 7.741529\nRe O\n3 10\ndirect\n0.018217 0.513454 0.964312 Re\n0.486546 0.981783 0.035688 Re\n0.165903 0.834097 0.500000 Re\n0.753357 0.748431 0.996944 O\n0.251569 0.246643 0.003056 O\n0.251688 0.748312 0.000000 O\n0.751382 0.248618 0.000000 O\n0.126998 0.615995 0.720986 O\n0.384005 0.873002 0.279014 O\n0.140637 0.171030 0.539548 O\n0.403139 0.094412 0.538560 O\n0.905588 0.596861 0.461440 O\n0.828970 0.859363 0.460452 O\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Re",
"O"
],
"chemical_system": "O-Re",
"density": 5.491567212480232,
"density_atomic": 0.05982659419213493,
"volume": 217.29466929456328,
"volume_molar": 10.065992960688538,
"formula_full": "Re3 O10",
"formula_reduced": "Re3O10",
"formula_anonymous": "A3B10",
"energy": -100.76415901,
"energy_per_atom": -7.751089154615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.15415901,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.718000Z",
"spacegroup": 5
},
{
"id": "mp-32899",
"created_at": "2022-09-04T14:39:10.102544Z",
"structure_string": "Li22 S11\n1.0\n3.996357 0.000181 -0.000004\n1.998335 3.460856 -0.000004\n21.980393 12.690386 36.751074\nLi S\n22 11\ndirect\n0.526207 0.526207 0.038355 Li\n0.522153 0.522153 0.130343 Li\n0.751922 0.751922 0.067654 Li\n0.755206 0.755206 0.157680 Li\n0.533199 0.533199 0.218222 Li\n0.237722 0.237722 0.298802 Li\n0.742194 0.742194 0.252130 Li\n0.246172 0.246172 0.387411 Li\n0.248121 0.248121 0.477795 Li\n0.746527 0.746527 0.341850 Li\n0.748152 0.748152 0.432323 Li\n0.248464 0.248464 0.568597 Li\n0.749658 0.749658 0.522811 Li\n0.248538 0.248538 0.659494 Li\n0.749907 0.749907 0.613655 Li\n0.248382 0.248382 0.750432 Li\n0.749890 0.749890 0.704561 Li\n0.247615 0.247615 0.841558 Li\n0.749709 0.749709 0.795515 Li\n0.239387 0.239387 0.934718 Li\n0.747729 0.747729 0.886990 Li\n0.754732 0.754732 0.976021 Li\n0.986841 0.986841 0.003543 S\n0.986737 0.986737 0.094509 S\n0.986134 0.986134 0.185610 S\n0.997146 0.997146 0.364401 S\n0.995766 0.995766 0.273883 S\n0.000574 0.000574 0.454396 S\n0.001668 0.001668 0.635919 S\n0.001578 0.001578 0.726828 S\n0.001500 0.001500 0.545042 S\n0.001080 0.001080 0.817875 S\n0.999389 0.999389 0.909262 S\n",
"nsites": 33,
"nelements": 2,
"elements": [
"Li",
"S"
],
"chemical_system": "Li-S",
"density": 1.651171226497653,
"density_atomic": 0.06492427502296341,
"volume": 508.2844589073664,
"volume_molar": 9.275638053516957,
"formula_full": "Li22 S11",
"formula_reduced": "Li2S",
"formula_anonymous": "AB2",
"energy": -134.64237630999995,
"energy_per_atom": -4.0800720093939375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.10937631,
"band_gap": 1.8754,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.897000Z",
"spacegroup": 160
},
{
"id": "mp-1113576",
"created_at": "2022-09-04T14:39:10.103854Z",
"structure_string": "Cs2 Ag1 Au1 F6\n1.0\n0.000000 4.546441 4.546441\n4.546441 0.000000 4.546441\n4.546441 4.546441 0.000000\nCs Ag Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.754041 0.245959 0.245959 F\n0.245959 0.245959 0.754041 F\n0.245959 0.754041 0.754041 F\n0.245959 0.754041 0.245959 F\n0.754041 0.245959 0.754041 F\n0.754041 0.754041 0.245959 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"Au",
"F"
],
"chemical_system": "Ag-Au-Cs-F",
"density": 6.048730197467282,
"density_atomic": 0.053205352605043076,
"volume": 187.95101451977123,
"volume_molar": 11.318674654228662,
"formula_full": "Cs2 Ag1 Au1 F6",
"formula_reduced": "Cs2AgAuF6",
"formula_anonymous": "ABC2D6",
"energy": -39.71140751,
"energy_per_atom": -3.971140751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.93940751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.476000Z",
"spacegroup": 225
},
{
"id": "mp-1105260",
"created_at": "2022-09-04T14:39:10.105280Z",
"structure_string": "Tb8 In2 Ge8 Rh2\n1.0\n2.138763 10.222671 0.000000\n-2.138763 10.222671 0.000000\n0.000000 2.689421 10.019050\nTb In Ge Rh\n8 2 8 2\ndirect\n0.278071 0.278071 0.344833 Tb\n0.721929 0.721929 0.655167 Tb\n0.371082 0.371082 0.993013 Tb\n0.628918 0.628918 0.006987 Tb\n0.372703 0.372703 0.639456 Tb\n0.627297 0.627297 0.360544 Tb\n0.541440 0.541440 0.726609 Tb\n0.458560 0.458560 0.273391 Tb\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.063128 0.063128 0.217239 Ge\n0.936872 0.936872 0.782761 Ge\n0.132896 0.132896 0.809252 Ge\n0.867104 0.867104 0.190748 Ge\n0.144808 0.144808 0.548138 Ge\n0.855192 0.855192 0.451862 Ge\n0.804703 0.804703 0.849428 Ge\n0.195297 0.195297 0.150572 Ge\n0.240603 0.240603 0.893759 Rh\n0.759397 0.759397 0.106241 Rh\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Tb",
"In",
"Ge",
"Rh"
],
"chemical_system": "Ge-In-Rh-Tb",
"density": 8.671930712680634,
"density_atomic": 0.04565059156880238,
"volume": 438.11042338535657,
"volume_molar": 13.191813190249064,
"formula_full": "Tb8 In2 Ge8 Rh2",
"formula_reduced": "Tb4InGe4Rh",
"formula_anonymous": "ABC4D4",
"energy": -111.25804592,
"energy_per_atom": -5.562902296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.25804592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.885000Z",
"spacegroup": 12
},
{
"id": "mp-5752",
"created_at": "2022-09-04T14:39:10.106339Z",
"structure_string": "Tb1 Si2 Ir2\n1.0\n-2.044106 2.044106 5.000240\n2.044106 -2.044106 5.000240\n2.044106 2.044106 -5.000240\nTb Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.621544 0.621544 0.000000 Si\n0.378456 0.378456 0.000000 Si\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Tb",
"density": 11.91249149090016,
"density_atomic": 0.05982908170144714,
"volume": 83.57139801928567,
"volume_molar": 10.06557444764247,
"formula_full": "Tb1 Si2 Ir2",
"formula_reduced": "Tb(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -38.63537489,
"energy_per_atom": -7.727074978,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.63537489,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010583,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.116000Z",
"spacegroup": 139
},
{
"id": "mp-1046122",
"created_at": "2022-09-04T14:39:10.107806Z",
"structure_string": "Ba4 Ca2 Cu2 Ni4 F28\n1.0\n5.401245 0.000000 0.000000\n-2.657787 6.881731 0.000000\n-0.100318 -0.581329 14.868427\nBa Ca Cu Ni F\n4 2 2 4 28\ndirect\n0.133172 0.383413 0.625207 Ba\n0.246245 0.383454 0.121773 Ba\n0.868268 0.612096 0.378618 Ba\n0.749630 0.611600 0.876103 Ba\n0.420617 0.006047 0.752352 Ca\n0.582358 0.004506 0.251766 Ca\n0.498831 0.004975 0.999888 Cu\n0.501176 0.000775 0.500587 Cu\n0.101046 0.237047 0.875839 Ni\n0.898897 0.761835 0.124448 Ni\n0.141045 0.240911 0.375915 Ni\n0.858355 0.759616 0.625019 Ni\n0.931896 0.988732 0.345722 F\n0.874305 0.265746 0.454799 F\n0.126473 0.735356 0.546078 F\n0.670651 0.499638 0.591357 F\n0.612906 0.110530 0.615913 F\n0.498594 0.886232 0.885152 F\n0.391504 0.239181 0.956889 F\n0.944683 0.017121 0.157339 F\n0.372385 0.319319 0.775482 F\n0.329636 0.496052 0.406116 F\n0.831394 0.246857 0.792154 F\n0.180249 0.501241 0.911286 F\n0.412786 0.245101 0.293133 F\n0.167151 0.752107 0.205432 F\n0.498621 0.112076 0.117587 F\n0.639819 0.684435 0.222224 F\n0.132199 0.831707 0.020083 F\n0.073094 0.015618 0.655195 F\n0.863746 0.166401 0.985020 F\n0.696648 0.830571 0.517135 F\n0.605824 0.748084 0.045863 F\n0.584734 0.753720 0.705408 F\n0.952287 0.320122 0.275743 F\n0.305525 0.168017 0.483447 F\n0.388086 0.886216 0.384982 F\n0.054392 0.975790 0.842498 F\n0.043859 0.681278 0.722003 F\n0.820323 0.500942 0.090099 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Cu",
"Ni",
"F"
],
"chemical_system": "Ba-Ca-Cu-F-Ni",
"density": 4.576923323828504,
"density_atomic": 0.07237746977345834,
"volume": 552.6581700797237,
"volume_molar": 8.320463230960293,
"formula_full": "Ba4 Ca2 Cu2 Ni4 F28",
"formula_reduced": "Ba2CaCuNi2F14",
"formula_anonymous": "ABC2D2E14",
"energy": -215.0037206,
"energy_per_atom": -5.375093015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.9037206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1041645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.066000Z",
"spacegroup": 1
},
{
"id": "mp-1225872",
"created_at": "2022-09-04T14:39:10.108249Z",
"structure_string": "Er4 Ni1 Sn8\n1.0\n0.000000 0.000000 4.390375\n4.386006 0.000000 0.000000\n0.000000 16.910116 0.000000\nEr Ni Sn\n4 1 8\ndirect\n0.250000 0.000000 0.095550 Er\n0.250000 0.500000 0.601938 Er\n0.750000 0.500000 0.395994 Er\n0.750000 0.000000 0.898842 Er\n0.250000 0.000000 0.309155 Ni\n0.250000 0.500000 0.233648 Sn\n0.250000 0.000000 0.745014 Sn\n0.750000 0.000000 0.235437 Sn\n0.750000 0.500000 0.754731 Sn\n0.250000 0.000000 0.454645 Sn\n0.250000 0.500000 0.934172 Sn\n0.750000 0.500000 0.057070 Sn\n0.750000 0.000000 0.571803 Sn\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Er",
"Ni",
"Sn"
],
"chemical_system": "Er-Ni-Sn",
"density": 8.554029525382514,
"density_atomic": 0.03992325358991485,
"volume": 325.62476329043415,
"volume_molar": 15.084293534435965,
"formula_full": "Er4 Ni1 Sn8",
"formula_reduced": "Er4NiSn8",
"formula_anonymous": "AB4C8",
"energy": -62.93833457000001,
"energy_per_atom": -4.841410351538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.93833457000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.804000Z",
"spacegroup": 25
}
]
}