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=nsites&page=10160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10158",
"results": [
{
"id": "mp-557747",
"created_at": "2022-09-04T14:43:07.750350Z",
"structure_string": "K8 Sr4 P8 O28\n1.0\n5.796515 0.000000 0.000000\n0.000000 9.287722 0.000000\n0.000000 4.080019 14.378398\nK Sr P O\n8 4 8 28\ndirect\n0.738209 0.534298 0.163681 K\n0.266387 0.031817 0.386505 K\n0.733613 0.968183 0.613495 K\n0.238209 0.465702 0.336319 K\n0.261791 0.465702 0.836319 K\n0.766387 0.968183 0.113495 K\n0.233613 0.031817 0.886505 K\n0.761791 0.534298 0.663681 K\n0.273689 0.263217 0.132490 Sr\n0.226311 0.263217 0.632490 Sr\n0.773689 0.736783 0.367510 Sr\n0.726311 0.736783 0.867510 Sr\n0.800061 0.308786 0.965645 P\n0.731164 0.181075 0.806183 P\n0.699939 0.308786 0.465645 P\n0.231164 0.818925 0.693817 P\n0.768836 0.181075 0.306183 P\n0.300061 0.691214 0.534355 P\n0.268836 0.818925 0.193817 P\n0.199939 0.691214 0.034355 P\n0.519463 0.265649 0.756941 O\n0.019463 0.734351 0.743059 O\n0.554805 0.734237 0.513038 O\n0.728257 0.013908 0.812810 O\n0.271743 0.986092 0.187190 O\n0.445195 0.265763 0.486962 O\n0.961028 0.258033 0.771755 O\n0.155411 0.717134 0.445825 O\n0.228257 0.986092 0.687190 O\n0.480537 0.734351 0.243059 O\n0.038972 0.741967 0.228245 O\n0.844589 0.282866 0.554175 O\n0.234544 0.538712 0.104688 O\n0.461028 0.741967 0.728245 O\n0.945195 0.734237 0.013038 O\n0.655411 0.282866 0.054175 O\n0.344589 0.717134 0.945825 O\n0.734544 0.461288 0.395312 O\n0.538972 0.258033 0.271755 O\n0.054805 0.265763 0.986962 O\n0.771743 0.013908 0.312810 O\n0.765456 0.461288 0.895312 O\n0.980537 0.265649 0.256941 O\n0.699550 0.180535 0.917023 O\n0.265456 0.538712 0.604688 O\n0.300450 0.819465 0.082977 O\n0.199550 0.819465 0.582977 O\n0.800450 0.180535 0.417023 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Sr",
"P",
"O"
],
"chemical_system": "K-O-P-Sr",
"density": 2.9153759516709443,
"density_atomic": 0.06200897674564577,
"volume": 774.0814720567137,
"volume_molar": 9.711724134236535,
"formula_full": "K8 Sr4 P8 O28",
"formula_reduced": "K2SrP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -337.84130751,
"energy_per_atom": -7.038360573125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.60530751,
"band_gap": 4.7677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.108000Z",
"spacegroup": 14
},
{
"id": "mp-777891",
"created_at": "2022-09-04T14:42:58.476058Z",
"structure_string": "Li8 Fe8 F32\n1.0\n7.499907 0.000000 0.000000\n0.000000 7.619701 0.000000\n0.000000 0.000000 10.343649\nLi Fe F\n8 8 32\ndirect\n0.000000 0.253787 0.770127 Li\n0.000000 0.825784 0.775454 Li\n0.000000 0.022553 0.265124 Li\n0.000000 0.565993 0.280703 Li\n0.500000 0.065993 0.719297 Li\n0.500000 0.325784 0.224546 Li\n0.500000 0.522553 0.734876 Li\n0.500000 0.753788 0.229873 Li\n0.246539 0.495965 0.003791 Fe\n0.249846 0.742800 0.504894 Fe\n0.250154 0.242800 0.495106 Fe\n0.253461 0.995965 0.996209 Fe\n0.746539 0.995965 0.996209 Fe\n0.749846 0.242800 0.495106 Fe\n0.750154 0.742800 0.504894 Fe\n0.753461 0.495965 0.003791 Fe\n0.000000 0.208123 0.570390 F\n0.000000 0.787232 0.581628 F\n0.000000 0.035063 0.067317 F\n0.000000 0.473705 0.087627 F\n0.167163 0.438994 0.839876 F\n0.176083 0.198748 0.324082 F\n0.162983 0.771430 0.335881 F\n0.169248 0.026557 0.822569 F\n0.189802 0.492149 0.475352 F\n0.190516 0.744513 0.969509 F\n0.309484 0.244512 0.030491 F\n0.310198 0.992149 0.524648 F\n0.330752 0.526557 0.177431 F\n0.337017 0.271430 0.664119 F\n0.323917 0.698748 0.675918 F\n0.332837 0.938994 0.160124 F\n0.500000 0.287232 0.418372 F\n0.500000 0.535063 0.932683 F\n0.500000 0.973705 0.912373 F\n0.500000 0.708123 0.429610 F\n0.667163 0.938994 0.160124 F\n0.676083 0.698748 0.675918 F\n0.662983 0.271430 0.664119 F\n0.669248 0.526557 0.177431 F\n0.689802 0.992149 0.524648 F\n0.690516 0.244512 0.030491 F\n0.809484 0.744513 0.969509 F\n0.810198 0.492149 0.475352 F\n0.830752 0.026557 0.822569 F\n0.837017 0.771430 0.335881 F\n0.823917 0.198748 0.324082 F\n0.832837 0.438994 0.839876 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.11886928337198,
"density_atomic": 0.08120329548720491,
"volume": 591.109014874443,
"volume_molar": 7.416128525164228,
"formula_full": "Li8 Fe8 F32",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -276.4452991,
"energy_per_atom": -5.759277064583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.6132991,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9988953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.737000Z",
"spacegroup": 31
},
{
"id": "mp-769501",
"created_at": "2022-09-04T14:42:58.502032Z",
"structure_string": "Na8 Ni4 P4 C4 O28\n1.0\n6.617457 0.000000 0.000000\n0.070451 8.879630 0.000000\n0.051224 0.249553 10.290070\nNa Ni P C O\n8 4 4 4 28\ndirect\n0.010325 0.751574 0.877735 Na\n0.489040 0.750956 0.880122 Na\n0.014190 0.735651 0.377214 Na\n0.481787 0.735181 0.376356 Na\n0.977855 0.262977 0.633612 Na\n0.513352 0.254820 0.117756 Na\n0.991019 0.252434 0.113698 Na\n0.731391 0.089682 0.404759 Na\n0.748126 0.648120 0.609724 Ni\n0.752790 0.652383 0.110898 Ni\n0.256347 0.350495 0.887741 Ni\n0.251921 0.344846 0.393327 Ni\n0.249695 0.574382 0.639445 P\n0.250535 0.577231 0.142266 P\n0.751942 0.425630 0.858627 P\n0.750530 0.417851 0.353765 P\n0.753264 0.923552 0.641489 C\n0.750150 0.928775 0.148088 C\n0.251554 0.076630 0.857101 C\n0.246293 0.070621 0.355664 C\n0.248295 0.935959 0.844047 O\n0.246454 0.930194 0.338481 O\n0.747793 0.859382 0.527261 O\n0.749671 0.868858 0.034326 O\n0.747241 0.829135 0.739854 O\n0.748398 0.832640 0.246419 O\n0.062638 0.674897 0.606218 O\n0.436745 0.669721 0.602086 O\n0.064315 0.676500 0.106806 O\n0.438846 0.672689 0.107507 O\n0.753932 0.578935 0.927105 O\n0.748025 0.568498 0.425481 O\n0.250239 0.541993 0.790490 O\n0.248040 0.540799 0.292548 O\n0.755559 0.460053 0.709065 O\n0.762315 0.455188 0.203341 O\n0.241655 0.423164 0.569957 O\n0.250124 0.425541 0.070656 O\n0.565197 0.331665 0.898835 O\n0.940294 0.327016 0.892829 O\n0.560784 0.320265 0.377020 O\n0.933724 0.316344 0.392617 O\n0.250627 0.173963 0.761054 O\n0.248926 0.170597 0.260335 O\n0.256072 0.138949 0.970787 O\n0.246003 0.128637 0.470044 O\n0.764003 0.064507 0.648148 O\n0.752136 0.070441 0.165265 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.8523212804952847,
"density_atomic": 0.07938471875305621,
"volume": 604.650375462243,
"volume_molar": 7.586020149209329,
"formula_full": "Na8 Ni4 P4 C4 O28",
"formula_reduced": "Na2NiPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -329.45773649,
"energy_per_atom": -6.863702843541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.05773649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0197157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.479000Z",
"spacegroup": 1
},
{
"id": "mp-1210262",
"created_at": "2022-09-04T14:43:04.165872Z",
"structure_string": "Na4 Ca4 Be4 Al1 Si7 O24 F4\n1.0\n-5.316195 5.316195 5.013111\n5.316195 -5.316195 5.013111\n5.316195 5.316195 -5.013111\nNa Ca Be Al Si O F\n4 4 4 1 7 24 4\ndirect\n0.662272 0.509885 0.674069 Na\n0.835816 0.988202 0.325931 Na\n0.490115 0.164184 0.152386 Na\n0.011798 0.337728 0.847614 Na\n0.335225 0.499794 0.346260 Ca\n0.153534 0.988965 0.653740 Ca\n0.500206 0.846466 0.835431 Ca\n0.011035 0.664775 0.164569 Ca\n0.722552 0.864603 0.644025 Be\n0.220578 0.078527 0.355975 Be\n0.135397 0.779422 0.857949 Be\n0.921473 0.277448 0.142051 Be\n0.500000 0.500000 0.000000 Al\n0.494227 0.994227 0.500000 Si\n0.005773 0.505773 0.500000 Si\n0.727934 0.586800 0.366567 Si\n0.220232 0.361366 0.633433 Si\n0.413200 0.779768 0.141134 Si\n0.638634 0.272066 0.858866 Si\n0.000000 0.000000 0.000000 Si\n0.380228 0.531470 0.641563 O\n0.889907 0.738665 0.358437 O\n0.468530 0.110093 0.848758 O\n0.261335 0.619772 0.151242 O\n0.531591 0.449660 0.177672 O\n0.271988 0.353919 0.822328 O\n0.550340 0.728012 0.081931 O\n0.646081 0.468409 0.918069 O\n0.529640 0.865626 0.582977 O\n0.282649 0.946663 0.417023 O\n0.134374 0.717351 0.664014 O\n0.053337 0.470360 0.335986 O\n0.784285 0.878973 0.842900 O\n0.036073 0.941385 0.157100 O\n0.121027 0.963927 0.905312 O\n0.058615 0.215715 0.094688 O\n0.667089 0.665791 0.509275 O\n0.156516 0.157814 0.490725 O\n0.334209 0.843484 0.001298 O\n0.842186 0.332911 0.998702 O\n0.787859 0.447330 0.417442 O\n0.029888 0.370417 0.582558 O\n0.552670 0.970112 0.340529 O\n0.629583 0.212141 0.659471 O\n0.376941 0.238172 0.355190 F\n0.882983 0.021752 0.644810 F\n0.761828 0.117017 0.138769 F\n0.978248 0.623059 0.861231 F\n",
"nsites": 48,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Be",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Be-Ca-F-Na-O-Si",
"density": 2.847686677185794,
"density_atomic": 0.08469779807074428,
"volume": 566.7207541795567,
"volume_molar": 7.110150319338852,
"formula_full": "Na4 Ca4 Be4 Al1 Si7 O24 F4",
"formula_reduced": "Na4Ca4Be4AlSi7(O6F)4",
"formula_anonymous": "AB4C4D4E4F7G24",
"energy": -352.10237066,
"energy_per_atom": -7.335466055416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.76637066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0346375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.986000Z",
"spacegroup": 82
},
{
"id": "mp-759044",
"created_at": "2022-09-04T14:43:09.258003Z",
"structure_string": "Li9 Mg1 Ni12 O26\n1.0\n-7.551840 0.000000 0.000000\n-0.296805 -7.724389 0.000000\n2.053477 1.854656 7.674669\nLi Mg Ni O\n9 1 12 26\ndirect\n0.996783 0.993661 0.500051 Li\n0.930270 0.617267 0.882694 Li\n0.693400 0.449630 0.041199 Li\n0.612754 0.064062 0.436818 Li\n0.472840 0.306863 0.192971 Li\n0.538361 0.705316 0.797170 Li\n0.223323 0.149780 0.351836 Li\n0.084094 0.390853 0.114582 Li\n0.158854 0.768262 0.725561 Li\n0.996247 0.003183 0.001032 Mg\n0.919136 0.611509 0.378094 Ni\n0.765085 0.850080 0.156435 Ni\n0.846287 0.231817 0.770534 Ni\n0.694823 0.455125 0.533107 Ni\n0.536143 0.696736 0.310643 Ni\n0.380710 0.926040 0.076030 Ni\n0.615323 0.070988 0.920273 Ni\n0.464408 0.305641 0.694148 Ni\n0.309635 0.537369 0.463028 Ni\n0.151947 0.769499 0.230768 Ni\n0.232844 0.159513 0.845648 Ni\n0.077778 0.388723 0.615672 Ni\n0.003356 0.968751 0.245559 O\n0.937547 0.623100 0.146585 O\n0.928010 0.590074 0.615516 O\n0.853009 0.251087 0.543908 O\n0.753201 0.835795 0.380513 O\n0.696361 0.480785 0.290182 O\n0.831830 0.218169 0.993454 O\n0.594981 0.067561 0.147708 O\n0.757695 0.862573 0.926358 O\n0.533221 0.726023 0.076444 O\n0.693798 0.434426 0.784185 O\n0.633897 0.087562 0.698046 O\n0.541653 0.656083 0.542426 O\n0.475993 0.307677 0.463610 O\n0.366356 0.917108 0.302308 O\n0.311287 0.563034 0.235271 O\n0.467264 0.277421 0.921830 O\n0.240363 0.142729 0.081395 O\n0.394539 0.931776 0.849830 O\n0.161202 0.785791 0.002873 O\n0.295009 0.528847 0.688511 O\n0.226995 0.186412 0.613869 O\n0.134434 0.754468 0.456023 O\n0.092650 0.394108 0.388277 O\n0.058965 0.379340 0.843291 O\n0.008073 0.034490 0.759121 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.477218536642019,
"density_atomic": 0.10721725070006519,
"volume": 447.6891515739157,
"volume_molar": 5.6167647656314506,
"formula_full": "Li9 Mg1 Ni12 O26",
"formula_reduced": "Li9Mg(Ni6O13)2",
"formula_anonymous": "AB9C12D26",
"energy": -283.06752553,
"energy_per_atom": -5.897240115208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.71352553,
"band_gap": 0.3863999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9885372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.087000Z",
"spacegroup": 1
},
{
"id": "mp-568896",
"created_at": "2022-09-04T14:42:58.010076Z",
"structure_string": "La3 Al9 Br36\n1.0\n5.378908 -9.316543 0.000000\n5.378908 9.316543 0.000000\n0.000000 0.000000 19.128221\nLa Al Br\n3 9 36\ndirect\n0.000000 0.729351 0.666667 La\n0.270649 0.270649 0.000000 La\n0.729351 0.000000 0.333333 La\n0.368372 0.671198 0.053743 Al\n0.671198 0.368372 0.946257 Al\n0.328802 0.697174 0.387076 Al\n0.900118 0.900118 0.500000 Al\n0.697174 0.328802 0.612924 Al\n0.099882 0.000000 0.833333 Al\n0.302826 0.631628 0.720410 Al\n0.631628 0.302826 0.279590 Al\n0.000000 0.099882 0.166667 Al\n0.861088 0.577532 0.984074 Br\n0.422468 0.283556 0.317407 Br\n0.205752 0.970770 0.933921 Br\n0.083599 0.584764 0.777322 Br\n0.577532 0.861088 0.015926 Br\n0.495267 0.774263 0.788444 Br\n0.498835 0.415236 0.889345 Br\n0.278996 0.504733 0.455111 Br\n0.501165 0.916401 0.443988 Br\n0.794248 0.765018 0.399412 Br\n0.584764 0.083599 0.222678 Br\n0.766158 0.290484 0.376312 Br\n0.475674 0.709516 0.290355 Br\n0.290484 0.766158 0.623688 Br\n0.234982 0.029230 0.732746 Br\n0.721004 0.225737 0.878222 Br\n0.765018 0.794248 0.600588 Br\n0.803566 0.878606 0.196934 Br\n0.924960 0.121394 0.469733 Br\n0.504733 0.278996 0.544889 Br\n0.716444 0.138912 0.650740 Br\n0.709516 0.475674 0.709645 Br\n0.774263 0.495267 0.211556 Br\n0.970770 0.205752 0.066079 Br\n0.415236 0.498835 0.110655 Br\n0.196434 0.075040 0.136400 Br\n0.916401 0.501165 0.556012 Br\n0.075040 0.196434 0.863600 Br\n0.138912 0.716444 0.349260 Br\n0.878606 0.803566 0.803066 Br\n0.121394 0.924960 0.530267 Br\n0.029230 0.234982 0.267254 Br\n0.283556 0.422468 0.682593 Br\n0.233842 0.524326 0.957021 Br\n0.225737 0.721004 0.121778 Br\n0.524326 0.233842 0.042979 Br\n",
"nsites": 48,
"nelements": 3,
"elements": [
"La",
"Al",
"Br"
],
"chemical_system": "Al-Br-La",
"density": 3.0628056878990413,
"density_atomic": 0.025037314917720696,
"volume": 1917.1384854063153,
"volume_molar": 24.052662115687575,
"formula_full": "La3 Al9 Br36",
"formula_reduced": "La(AlBr4)3",
"formula_anonymous": "AB3C12",
"energy": -192.38788881,
"energy_per_atom": -4.008081016875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.16388881,
"band_gap": 2.5299,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0591858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.992000Z",
"spacegroup": 152
},
{
"id": "mp-33326",
"created_at": "2022-09-04T14:42:59.954345Z",
"structure_string": "Li24 Mn8 P16\n1.0\n5.778731 0.000000 0.000000\n0.000000 11.537276 0.000000\n0.000000 0.000000 11.594732\nLi Mn P\n24 8 16\ndirect\n0.002046 0.625003 0.752574 Li\n0.001762 0.875078 0.749153 Li\n0.998238 0.875078 0.250847 Li\n0.995183 0.375722 0.745279 Li\n0.004817 0.375722 0.254721 Li\n0.500000 0.369651 0.000000 Li\n0.504958 0.875865 0.748407 Li\n0.504817 0.624278 0.745279 Li\n0.495042 0.875865 0.251593 Li\n0.500000 0.130543 0.000000 Li\n0.497954 0.374997 0.752574 Li\n0.501762 0.124922 0.250847 Li\n0.498238 0.124922 0.749153 Li\n0.500000 0.124514 0.500000 Li\n0.502046 0.374997 0.247426 Li\n0.500000 0.625256 0.500000 Li\n0.495183 0.624278 0.254721 Li\n0.000000 0.869457 0.000000 Li\n0.004958 0.124135 0.251593 Li\n0.995042 0.124135 0.748407 Li\n0.000000 0.875486 0.500000 Li\n0.000000 0.630349 0.000000 Li\n0.997954 0.625003 0.247426 Li\n0.000000 0.374744 0.500000 Li\n0.500000 0.880741 0.000000 Mn\n0.500000 0.875047 0.500000 Mn\n0.500000 0.375013 0.500000 Mn\n0.500000 0.618947 0.000000 Mn\n0.000000 0.119259 0.000000 Mn\n0.000000 0.124953 0.500000 Mn\n0.000000 0.381053 0.000000 Mn\n0.000000 0.624987 0.500000 Mn\n0.283511 0.749993 0.886638 P\n0.246301 0.749461 0.386041 P\n0.216489 0.250007 0.886638 P\n0.253699 0.250539 0.386041 P\n0.250000 0.000000 0.112784 P\n0.250000 0.000000 0.614557 P\n0.250000 0.500000 0.113171 P\n0.250000 0.500000 0.613892 P\n0.716489 0.749993 0.113362 P\n0.750000 0.000000 0.887216 P\n0.753699 0.749461 0.613959 P\n0.750000 0.000000 0.385443 P\n0.783511 0.250007 0.113362 P\n0.750000 0.500000 0.886829 P\n0.746301 0.250539 0.613959 P\n0.750000 0.500000 0.386108 P\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"P"
],
"chemical_system": "Li-Mn-P",
"density": 2.366484009710677,
"density_atomic": 0.06209330292739522,
"volume": 773.030226079706,
"volume_molar": 9.698535069138776,
"formula_full": "Li24 Mn8 P16",
"formula_reduced": "Li3MnP2",
"formula_anonymous": "AB2C3",
"energy": -230.96411094,
"energy_per_atom": -4.81175231125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.96411094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.8657785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.760000Z",
"spacegroup": 17
},
{
"id": "mp-559744",
"created_at": "2022-09-04T14:43:09.814501Z",
"structure_string": "K4 V4 I8 O32\n1.0\n5.308492 0.000000 0.000000\n0.000000 9.792972 0.000000\n0.000000 5.848497 15.414742\nK V I O\n4 4 8 32\ndirect\n0.227221 0.913887 0.909688 K\n0.772779 0.086113 0.090312 K\n0.727221 0.086113 0.590312 K\n0.272779 0.913887 0.409688 K\n0.220095 0.300825 0.685939 V\n0.779905 0.699175 0.314061 V\n0.720095 0.699175 0.814061 V\n0.279905 0.300825 0.185939 V\n0.326053 0.438085 0.428544 I\n0.173947 0.438085 0.928544 I\n0.224978 0.774073 0.679917 I\n0.775022 0.225927 0.320083 I\n0.826053 0.561915 0.071456 I\n0.673947 0.561915 0.571456 I\n0.275022 0.774073 0.179917 I\n0.724978 0.225927 0.820083 I\n0.761236 0.074247 0.421149 O\n0.680739 0.735513 0.904611 O\n0.053036 0.156280 0.276705 O\n0.261236 0.925753 0.078851 O\n0.318898 0.302063 0.376174 O\n0.942865 0.547874 0.323356 O\n0.465058 0.839527 0.741084 O\n0.034942 0.839527 0.241084 O\n0.554175 0.396055 0.664847 O\n0.442865 0.452126 0.176644 O\n0.445825 0.603945 0.335153 O\n0.534942 0.160473 0.258916 O\n0.819261 0.735513 0.404611 O\n0.557135 0.547874 0.823356 O\n0.128321 0.616740 0.015501 O\n0.181102 0.302063 0.876174 O\n0.628321 0.383260 0.484499 O\n0.945825 0.396055 0.164847 O\n0.965058 0.160473 0.758916 O\n0.871679 0.383260 0.984499 O\n0.238764 0.925753 0.578851 O\n0.681102 0.697937 0.623826 O\n0.054175 0.603945 0.835153 O\n0.946964 0.843720 0.723295 O\n0.319261 0.264487 0.095389 O\n0.371679 0.616740 0.515501 O\n0.818898 0.697937 0.123826 O\n0.738764 0.074247 0.921149 O\n0.446964 0.156280 0.776705 O\n0.057135 0.452126 0.676644 O\n0.553036 0.843720 0.223295 O\n0.180739 0.264487 0.595389 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"V",
"I",
"O"
],
"chemical_system": "I-K-O-V",
"density": 3.9109794163768257,
"density_atomic": 0.059898962092482834,
"volume": 801.3494445177353,
"volume_molar": 10.053831568403359,
"formula_full": "K4 V4 I8 O32",
"formula_reduced": "KV(IO4)2",
"formula_anonymous": "ABC2D8",
"energy": -281.97313988,
"energy_per_atom": -5.874440414166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.18913988000003,
"band_gap": 2.466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1350489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.684000Z",
"spacegroup": 14
},
{
"id": "mp-1203057",
"created_at": "2022-09-04T14:42:58.951058Z",
"structure_string": "Lu12 Mn12 Sn24\n1.0\n8.960464 0.000000 0.000000\n0.000000 10.257350 0.000000\n0.000000 0.000000 11.278790\nLu Mn Sn\n12 12 24\ndirect\n0.240433 0.828513 0.452346 Lu\n0.240433 0.171487 0.547654 Lu\n0.759567 0.328513 0.047654 Lu\n0.759567 0.671487 0.952346 Lu\n0.759567 0.171487 0.547654 Lu\n0.759567 0.828513 0.452346 Lu\n0.240433 0.671487 0.952346 Lu\n0.240433 0.328513 0.047654 Lu\n0.000000 0.834715 0.179029 Lu\n0.000000 0.165285 0.820971 Lu\n0.000000 0.334715 0.320971 Lu\n0.000000 0.665285 0.679029 Lu\n0.249198 0.588601 0.250927 Mn\n0.249198 0.411399 0.749073 Mn\n0.750802 0.088601 0.249073 Mn\n0.750802 0.911399 0.750927 Mn\n0.750802 0.411399 0.749073 Mn\n0.750802 0.588601 0.250927 Mn\n0.249198 0.911399 0.750927 Mn\n0.249198 0.088601 0.249073 Mn\n0.244049 0.500000 0.500000 Mn\n0.755951 0.000000 0.000000 Mn\n0.755951 0.500000 0.500000 Mn\n0.244049 0.000000 0.000000 Mn\n0.336652 0.837766 0.181282 Sn\n0.336652 0.162234 0.818718 Sn\n0.663348 0.337766 0.318718 Sn\n0.663348 0.662234 0.681282 Sn\n0.663348 0.162234 0.818718 Sn\n0.663348 0.837766 0.181282 Sn\n0.336652 0.662234 0.681282 Sn\n0.336652 0.337766 0.318718 Sn\n0.500000 0.542231 0.123628 Sn\n0.500000 0.457769 0.876372 Sn\n0.500000 0.042231 0.376372 Sn\n0.500000 0.957769 0.623628 Sn\n0.000000 0.540546 0.122771 Sn\n0.000000 0.459454 0.877229 Sn\n0.000000 0.040546 0.377229 Sn\n0.000000 0.959454 0.622771 Sn\n0.500000 0.628256 0.405735 Sn\n0.500000 0.371744 0.594265 Sn\n0.500000 0.128256 0.094265 Sn\n0.500000 0.871744 0.905735 Sn\n0.000000 0.628879 0.397811 Sn\n0.000000 0.371121 0.602189 Sn\n0.000000 0.128879 0.102189 Sn\n0.000000 0.871121 0.897811 Sn\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Lu",
"Mn",
"Sn"
],
"chemical_system": "Lu-Mn-Sn",
"density": 8.982996187130542,
"density_atomic": 0.046303418216447734,
"volume": 1036.6405299846656,
"volume_molar": 13.00582331060137,
"formula_full": "Lu12 Mn12 Sn24",
"formula_reduced": "LuMnSn2",
"formula_anonymous": "ABC2",
"energy": -276.13970192,
"energy_per_atom": -5.752910456666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.13970192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.4821026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.675000Z",
"spacegroup": 55
},
{
"id": "mp-1194929",
"created_at": "2022-09-04T14:43:06.483238Z",
"structure_string": "K4 Nb4 V8 O32\n1.0\n5.682470 0.000000 0.000000\n0.000000 8.707431 0.000000\n0.000000 0.000000 15.201827\nK Nb V O\n4 4 8 32\ndirect\n0.250000 0.949275 0.874337 K\n0.250000 0.550725 0.374337 K\n0.750000 0.050725 0.125663 K\n0.750000 0.449275 0.625663 K\n0.250000 0.810023 0.616390 Nb\n0.250000 0.689977 0.116390 Nb\n0.750000 0.189977 0.383610 Nb\n0.750000 0.310023 0.883610 Nb\n0.250000 0.512629 0.787266 V\n0.250000 0.987371 0.287266 V\n0.750000 0.487371 0.212734 V\n0.750000 0.012629 0.712734 V\n0.250000 0.209519 0.528988 V\n0.250000 0.290481 0.028988 V\n0.750000 0.790481 0.471012 V\n0.750000 0.709519 0.971012 V\n0.006925 0.898986 0.699515 O\n0.493075 0.601014 0.199515 O\n0.506925 0.101014 0.300485 O\n0.993075 0.398986 0.800485 O\n0.993075 0.101014 0.300485 O\n0.506925 0.398986 0.800485 O\n0.493075 0.898986 0.699515 O\n0.006925 0.601014 0.199515 O\n0.998868 0.731208 0.536048 O\n0.501132 0.768792 0.036048 O\n0.498868 0.268792 0.463952 O\n0.001132 0.231208 0.963952 O\n0.001132 0.268792 0.463952 O\n0.498868 0.231208 0.963952 O\n0.501132 0.731208 0.536048 O\n0.998868 0.768792 0.036048 O\n0.250000 0.616417 0.684471 O\n0.250000 0.883583 0.184471 O\n0.750000 0.383583 0.315529 O\n0.750000 0.116417 0.815529 O\n0.250000 0.011778 0.551628 O\n0.250000 0.488222 0.051628 O\n0.750000 0.988222 0.448372 O\n0.750000 0.511778 0.948372 O\n0.250000 0.641015 0.866300 O\n0.250000 0.858985 0.366300 O\n0.750000 0.358985 0.133700 O\n0.750000 0.141015 0.633700 O\n0.750000 0.811598 0.879994 O\n0.750000 0.688402 0.379994 O\n0.250000 0.188402 0.120006 O\n0.250000 0.311598 0.620006 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Nb",
"V",
"O"
],
"chemical_system": "K-Nb-O-V",
"density": 3.1956127672211414,
"density_atomic": 0.06381433652338334,
"volume": 752.182074045563,
"volume_molar": 9.43697151468984,
"formula_full": "K4 Nb4 V8 O32",
"formula_reduced": "KNbV2O8",
"formula_anonymous": "ABC2D8",
"energy": -399.96660956,
"energy_per_atom": -8.332637699166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.38260956,
"band_gap": 2.4054,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.721000Z",
"spacegroup": 62
},
{
"id": "mp-774299",
"created_at": "2022-09-04T14:42:58.647339Z",
"structure_string": "Li8 Mn5 Fe3 B8 O24\n1.0\n5.231914 0.000000 0.000000\n0.084554 6.043199 0.000000\n0.342150 2.186018 16.100856\nLi Mn Fe B O\n8 5 3 8 24\ndirect\n0.849674 0.062756 0.390936 Li\n0.150644 0.436392 0.109749 Li\n0.651347 0.188683 0.858438 Li\n0.349599 0.311860 0.639710 Li\n0.651643 0.687206 0.358860 Li\n0.349521 0.812334 0.141806 Li\n0.847496 0.563122 0.890098 Li\n0.151195 0.937487 0.608424 Li\n0.668157 0.273857 0.040945 Mn\n0.166340 0.024521 0.789928 Mn\n0.166452 0.524044 0.290742 Mn\n0.667087 0.774076 0.540942 Mn\n0.332778 0.725140 0.960456 Mn\n0.327832 0.225941 0.461315 Fe\n0.838441 0.475607 0.710516 Fe\n0.836654 0.974292 0.210881 Fe\n0.329178 0.036690 0.297975 B\n0.828794 0.285464 0.547766 B\n0.670644 0.463448 0.202170 B\n0.169564 0.215413 0.951660 B\n0.830411 0.785861 0.049257 B\n0.328419 0.537272 0.796608 B\n0.170465 0.713938 0.451996 B\n0.670349 0.963616 0.702096 B\n0.589912 0.013419 0.308514 O\n0.185303 0.169595 0.346236 O\n0.707780 0.169289 0.491937 O\n0.285813 0.333563 0.008203 O\n0.785608 0.083205 0.758423 O\n0.820837 0.326555 0.156598 O\n0.320568 0.080250 0.905496 O\n0.090981 0.264183 0.558119 O\n0.410842 0.485344 0.188431 O\n0.909840 0.236390 0.937971 O\n0.684063 0.418898 0.596573 O\n0.207865 0.421775 0.739481 O\n0.786343 0.582462 0.258489 O\n0.320778 0.577991 0.406339 O\n0.090342 0.765000 0.062618 O\n0.588714 0.513705 0.808357 O\n0.910142 0.735867 0.438320 O\n0.680263 0.919989 0.095868 O\n0.180914 0.669467 0.844181 O\n0.206085 0.920650 0.241540 O\n0.714792 0.668373 0.992096 O\n0.287131 0.831898 0.508537 O\n0.821420 0.827339 0.656498 O\n0.410977 0.985776 0.687899 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1582736001853053,
"density_atomic": 0.09428981405292816,
"volume": 509.06877356928425,
"volume_molar": 6.386841272822495,
"formula_full": "Li8 Mn5 Fe3 B8 O24",
"formula_reduced": "Li8Mn5Fe3(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -375.74643307,
"energy_per_atom": -7.828050688958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.15043307,
"band_gap": 2.6689000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.393000Z",
"spacegroup": 1
},
{
"id": "mp-1647864",
"created_at": "2022-09-04T14:43:02.809490Z",
"structure_string": "Na8 Co4 Si4 C4 O28\n1.0\n0.030075 -0.000821 5.150565\n9.667754 0.008420 -0.198499\n0.011811 12.584490 -0.002199\nNa Co Si C O\n8 4 4 4 28\ndirect\n0.241281 0.242546 0.001470 Na\n0.253293 0.240962 0.500847 Na\n0.245586 0.242877 0.251788 Na\n0.244285 0.241762 0.746444 Na\n0.754315 0.757102 0.248211 Na\n0.755779 0.758224 0.753578 Na\n0.758752 0.757446 0.498522 Na\n0.746600 0.759035 0.999158 Na\n0.806380 0.377989 0.874846 Co\n0.193623 0.622009 0.625155 Co\n0.813409 0.398882 0.375750 Co\n0.186522 0.601105 0.124243 Co\n0.683292 0.423244 0.125833 Si\n0.679254 0.431533 0.624605 Si\n0.316652 0.576742 0.374154 Si\n0.320753 0.568461 0.875405 Si\n0.745139 0.061244 0.375606 C\n0.727234 0.070792 0.874179 C\n0.254757 0.938746 0.124394 C\n0.273009 0.929222 0.625826 C\n0.264901 0.070839 0.126748 O\n0.236468 0.059544 0.624719 O\n0.735017 0.929153 0.373242 O\n0.763763 0.940462 0.875293 O\n0.963355 0.125712 0.377797 O\n0.926560 0.154090 0.872822 O\n0.036547 0.874282 0.122205 O\n0.073643 0.845954 0.627174 O\n0.533725 0.129260 0.375797 O\n0.499561 0.120635 0.874436 O\n0.466174 0.870728 0.124210 O\n0.500680 0.879387 0.625564 O\n0.184398 0.420968 0.377338 O\n0.177345 0.416113 0.873026 O\n0.815539 0.579021 0.122659 O\n0.822655 0.583898 0.626974 O\n0.362094 0.428764 0.126606 O\n0.357749 0.444575 0.623005 O\n0.637853 0.571226 0.373387 O\n0.642238 0.555425 0.876996 O\n0.761859 0.334353 0.018746 O\n0.754929 0.343464 0.516427 O\n0.770531 0.340072 0.234639 O\n0.747549 0.338293 0.731105 O\n0.229401 0.659913 0.265352 O\n0.252425 0.661736 0.768906 O\n0.238108 0.665669 0.481240 O\n0.245016 0.656537 0.983571 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Co",
"Si",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-Si",
"density": 2.7238452435545857,
"density_atomic": 0.07659024443757032,
"volume": 626.7116700368467,
"volume_molar": 7.8628039435345105,
"formula_full": "Na8 Co4 Si4 C4 O28",
"formula_reduced": "Na2CoSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -335.18767486,
"energy_per_atom": -6.983076559583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.39967486,
"band_gap": 0.2361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3246045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.737000Z",
"spacegroup": 2
}
]
}