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=total_magnetization&page=11452",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=11450",
"results": [
{
"id": "mp-1177587",
"created_at": "2022-09-04T14:42:56.041719Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.681695 0.000000 0.000000\n4.180955 7.712047 0.000000\n4.195819 2.706900 14.248526\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.295327 0.438803 0.318046 Li\n0.186135 0.159316 0.552734 Li\n0.687069 0.663198 0.050964 Li\n0.175556 0.069734 0.179612 Li\n0.211665 0.851135 0.827573 Li\n0.712889 0.349380 0.328855 Li\n0.270164 0.579128 0.633598 Li\n0.772633 0.079737 0.130418 Li\n0.811609 0.925533 0.821308 Li\n0.687378 0.557066 0.688096 Li\n0.360024 0.201430 0.976894 Li\n0.863887 0.698651 0.481075 Li\n0.288525 0.779077 0.075005 Mn\n0.030054 0.533882 0.821533 Mn\n0.787171 0.277972 0.572901 Mn\n0.476044 0.961536 0.676117 Mn\n0.533113 0.038106 0.320275 V\n0.218022 0.717100 0.425346 V\n0.972197 0.461738 0.179299 V\n0.714830 0.216609 0.923512 V\n0.011987 0.217127 0.735128 P\n0.513877 0.721504 0.236127 P\n0.019101 0.237833 0.020931 P\n0.096566 0.164074 0.375475 P\n0.404345 0.326237 0.125475 P\n0.476461 0.280320 0.475049 P\n0.521402 0.738909 0.524885 P\n0.593989 0.662918 0.876834 P\n0.908090 0.819440 0.628635 P\n0.977389 0.778975 0.979122 P\n0.487504 0.269234 0.760057 P\n0.987277 0.776714 0.262329 P\n0.022172 0.602195 0.239212 O\n0.460489 0.785587 0.136287 O\n0.393966 0.640534 0.308612 O\n0.004014 0.215380 0.473117 O\n0.299387 0.450468 0.465265 O\n0.360585 0.513012 0.129897 O\n0.234436 0.294402 0.147045 O\n0.265240 0.197655 0.352574 O\n0.202382 0.067483 0.727833 O\n0.703438 0.568599 0.228586 O\n0.201464 0.078527 0.035385 O\n0.144607 0.971962 0.374782 O\n0.107754 0.859160 0.188556 O\n0.020900 0.748627 0.536899 O\n0.125623 0.812785 0.996242 O\n0.425266 0.147200 0.553211 O\n0.505065 0.265295 0.030399 O\n0.029383 0.704900 0.706018 O\n0.048020 0.726517 0.880056 O\n0.624875 0.314897 0.491627 O\n0.931042 0.639889 0.056208 O\n0.029958 0.724482 0.363114 O\n0.531818 0.202843 0.198118 O\n0.551693 0.222063 0.376738 O\n0.523390 0.092891 0.737705 O\n0.494974 0.883763 0.263675 O\n0.430507 0.818787 0.617400 O\n0.932521 0.312984 0.113333 O\n0.958908 0.277478 0.634921 O\n0.466709 0.777443 0.805090 O\n0.069129 0.369962 0.938329 O\n0.383961 0.687222 0.511131 O\n0.970960 0.279586 0.301694 O\n0.565911 0.872358 0.442267 O\n0.882646 0.187951 0.004525 O\n0.894340 0.133238 0.808100 O\n0.505079 0.706800 0.976740 O\n0.797886 0.947869 0.974093 O\n0.864352 0.008836 0.626401 O\n0.297376 0.414148 0.756583 O\n0.797238 0.922471 0.258178 O\n0.741121 0.785476 0.647196 O\n0.761128 0.699268 0.855386 O\n0.701971 0.579182 0.540459 O\n0.649858 0.470113 0.871623 O\n0.607128 0.352338 0.686648 O\n0.533509 0.215539 0.860364 O\n0.986534 0.386250 0.758163 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8658791393076237,
"density_atomic": 0.0838582617135429,
"volume": 953.9906786200435,
"volume_molar": 7.181332687972281,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.86515244,
"energy_per_atom": -7.5983144055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.41715244,
"band_gap": 0.4357000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.813000Z",
"spacegroup": 1
},
{
"id": "mp-505176",
"created_at": "2022-09-04T14:43:04.699657Z",
"structure_string": "Co8 P8 H16 O36\n1.0\n14.195296 0.000000 0.000000\n0.000000 6.409319 0.000000\n0.000000 5.669381 7.388179\nCo P H O\n8 8 16 36\ndirect\n0.389080 0.816071 0.418273 Co\n0.889080 0.183929 0.081727 Co\n0.610920 0.183929 0.581727 Co\n0.110920 0.816071 0.918273 Co\n0.248228 0.297208 0.150898 Co\n0.748228 0.702792 0.349102 Co\n0.751772 0.702792 0.849102 Co\n0.251772 0.297208 0.650898 Co\n0.084719 0.388703 0.850028 P\n0.584719 0.611297 0.649972 P\n0.915281 0.611297 0.149972 P\n0.415281 0.388703 0.350028 P\n0.187325 0.859544 0.573247 P\n0.687325 0.140456 0.926753 P\n0.812675 0.140456 0.426753 P\n0.312675 0.859544 0.073247 P\n0.052285 0.044310 0.303242 H\n0.552285 0.955690 0.196758 H\n0.947715 0.955690 0.696758 H\n0.447715 0.044310 0.803242 H\n0.024001 0.849064 0.261450 H\n0.524001 0.150936 0.238550 H\n0.975999 0.150936 0.738550 H\n0.475999 0.849064 0.761450 H\n0.180534 0.571935 0.312268 H\n0.680534 0.428065 0.187732 H\n0.819466 0.428065 0.687732 H\n0.319466 0.571935 0.812268 H\n0.108758 0.364010 0.455374 H\n0.608758 0.635990 0.044626 H\n0.891242 0.635990 0.544626 H\n0.391242 0.364010 0.955374 H\n0.980376 0.322976 0.870556 O\n0.480376 0.677024 0.629444 O\n0.019624 0.677024 0.129444 O\n0.519624 0.322976 0.370556 O\n0.143773 0.194295 0.842420 O\n0.643773 0.805705 0.657580 O\n0.856227 0.805705 0.157580 O\n0.356227 0.194295 0.342420 O\n0.125626 0.432341 0.983540 O\n0.625626 0.567659 0.516460 O\n0.874374 0.567659 0.016460 O\n0.374374 0.432341 0.483540 O\n0.161371 0.080826 0.377245 O\n0.661371 0.919174 0.122755 O\n0.838629 0.919174 0.622755 O\n0.338629 0.080826 0.877245 O\n0.202727 0.948537 0.692625 O\n0.702727 0.051463 0.807375 O\n0.797273 0.051463 0.307375 O\n0.297273 0.948537 0.192625 O\n0.270419 0.679953 0.600065 O\n0.770419 0.320047 0.899935 O\n0.729581 0.320047 0.399935 O\n0.229581 0.679953 0.100065 O\n0.094237 0.673740 0.651885 O\n0.594237 0.326260 0.848115 O\n0.905763 0.326260 0.348115 O\n0.405763 0.673740 0.151885 O\n0.997432 0.975301 0.277463 O\n0.497432 0.024699 0.222537 O\n0.002568 0.024699 0.722537 O\n0.502568 0.975301 0.777463 O\n0.155507 0.491429 0.435413 O\n0.655507 0.508571 0.064587 O\n0.844493 0.508571 0.564587 O\n0.344493 0.491429 0.935413 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P",
"density": 3.2394974581666034,
"density_atomic": 0.1011614774197071,
"volume": 672.1926343352616,
"volume_molar": 5.952998032061991,
"formula_full": "Co8 P8 H16 O36",
"formula_reduced": "Co2P2H4O9",
"formula_anonymous": "A2B2C4D9",
"energy": -462.66703339,
"energy_per_atom": -6.8039269616176465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.83103339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.874000Z",
"spacegroup": 14
},
{
"id": "mp-1177603",
"created_at": "2022-09-04T14:39:10.405432Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.457888 0.000000 0.000000\n-0.052441 8.867443 0.000000\n-0.365387 -0.152056 12.427692\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003721 0.002231 0.999049 Li\n0.000133 0.897063 0.750626 Li\n0.000799 0.000042 0.500442 Li\n0.006911 0.103805 0.249232 Li\n0.290188 0.194473 0.952835 Li\n0.294223 0.807234 0.450504 Li\n0.498247 0.498560 0.000678 Li\n0.497385 0.602269 0.747308 Li\n0.503048 0.503647 0.500512 Li\n0.502828 0.398384 0.249589 Li\n0.708987 0.194376 0.552624 Li\n0.707462 0.804267 0.049048 Li\n0.210128 0.498172 0.852719 Mn\n0.288684 0.992524 0.142770 Mn\n0.789276 0.499434 0.645426 Mn\n0.790802 0.502429 0.147270 Mn\n0.214381 0.499601 0.356032 V\n0.284116 0.003548 0.640974 V\n0.715281 0.002693 0.858009 V\n0.716507 0.998291 0.359236 V\n0.999177 0.199856 0.750979 P\n0.004853 0.799136 0.249945 P\n0.155267 0.646088 0.603247 P\n0.152288 0.355523 0.106343 P\n0.347978 0.851998 0.894875 P\n0.348932 0.148808 0.397000 P\n0.500152 0.293938 0.750603 P\n0.505066 0.704594 0.250551 P\n0.647055 0.853903 0.602108 P\n0.646847 0.145170 0.105021 P\n0.846535 0.643974 0.893188 P\n0.842844 0.354909 0.397265 P\n0.017712 0.588673 0.893976 O\n0.012665 0.410890 0.395183 O\n0.070767 0.088195 0.666604 O\n0.078526 0.907445 0.164565 O\n0.125624 0.295655 0.812767 O\n0.127161 0.702881 0.309952 O\n0.143725 0.821785 0.588182 O\n0.135808 0.179693 0.093279 O\n0.252972 0.599315 0.702614 O\n0.249146 0.938573 0.979432 O\n0.250116 0.591698 0.504099 O\n0.242696 0.404170 0.211287 O\n0.251037 0.064635 0.482788 O\n0.276027 0.902583 0.785648 O\n0.254606 0.408105 0.012600 O\n0.272026 0.096978 0.288692 O\n0.347003 0.676881 0.906103 O\n0.348014 0.323561 0.410765 O\n0.381419 0.198244 0.685525 O\n0.387868 0.795704 0.182769 O\n0.423346 0.402949 0.835595 O\n0.431690 0.597032 0.334400 O\n0.471143 0.901237 0.589142 O\n0.467405 0.103697 0.092591 O\n0.526294 0.892466 0.908443 O\n0.526491 0.108179 0.408625 O\n0.576544 0.399931 0.665736 O\n0.582577 0.596654 0.164891 O\n0.615136 0.197817 0.816168 O\n0.619810 0.804994 0.315244 O\n0.641755 0.681332 0.588712 O\n0.646533 0.318841 0.092831 O\n0.722670 0.904633 0.712029 O\n0.746272 0.590895 0.988233 O\n0.721449 0.093631 0.212866 O\n0.747866 0.939507 0.518405 O\n0.754940 0.595424 0.788724 O\n0.747473 0.410328 0.496059 O\n0.743731 0.059849 0.018383 O\n0.746963 0.401413 0.296337 O\n0.858006 0.820595 0.906084 O\n0.854097 0.179331 0.411262 O\n0.873409 0.287236 0.688723 O\n0.876447 0.710762 0.185394 O\n0.932959 0.090521 0.837570 O\n0.935403 0.910962 0.334650 O\n0.983481 0.590336 0.604980 O\n0.981093 0.412845 0.105089 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9332642263827893,
"density_atomic": 0.08583001139064349,
"volume": 932.0749083428524,
"volume_molar": 7.016357871130945,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.55878101,
"energy_per_atom": -7.581984762625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.11078101,
"band_gap": 0.1815999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.841000Z",
"spacegroup": 1
},
{
"id": "mp-540518",
"created_at": "2022-09-04T14:46:26.604765Z",
"structure_string": "Li16 Ni12 P16 O60\n1.0\n6.437086 0.000000 0.000000\n0.000000 10.326444 0.000000\n0.000000 0.000000 17.493058\nLi Ni P O\n16 12 16 60\ndirect\n0.234856 0.519366 0.001471 Li\n0.117716 0.953300 0.031744 Li\n0.840169 0.177087 0.097896 Li\n0.292993 0.767648 0.209082 Li\n0.792993 0.267648 0.290918 Li\n0.340169 0.677087 0.402104 Li\n0.617716 0.453300 0.468256 Li\n0.734856 0.019366 0.498529 Li\n0.234856 0.980634 0.501471 Li\n0.117716 0.546700 0.531744 Li\n0.840169 0.322913 0.597896 Li\n0.292993 0.732352 0.709082 Li\n0.792993 0.232352 0.790918 Li\n0.340169 0.822913 0.902104 Li\n0.617716 0.046700 0.968256 Li\n0.734856 0.480634 0.998529 Li\n0.489384 0.512366 0.132479 Ni\n0.504447 0.000190 0.171098 Ni\n0.231742 0.258362 0.236320 Ni\n0.731742 0.758362 0.263680 Ni\n0.004447 0.500190 0.328902 Ni\n0.989384 0.012366 0.367521 Ni\n0.489384 0.987634 0.632479 Ni\n0.504447 0.499810 0.671098 Ni\n0.231742 0.241638 0.736320 Ni\n0.731742 0.741638 0.763680 Ni\n0.004447 0.999810 0.828902 Ni\n0.989384 0.487634 0.867521 Ni\n0.540007 0.780290 0.048788 P\n0.365691 0.239652 0.063158 P\n0.985812 0.519380 0.171597 P\n0.999517 0.995224 0.209264 P\n0.499517 0.495224 0.290736 P\n0.485812 0.019380 0.328403 P\n0.865691 0.739652 0.436842 P\n0.040007 0.280290 0.451212 P\n0.540007 0.719710 0.548788 P\n0.365691 0.260348 0.563158 P\n0.985812 0.980620 0.671597 P\n0.999517 0.504776 0.709264 P\n0.499517 0.004776 0.790736 P\n0.485812 0.480620 0.828403 P\n0.865691 0.760348 0.936842 P\n0.040007 0.219710 0.951212 P\n0.406264 0.877437 0.004216 O\n0.777899 0.810334 0.019478 O\n0.494696 0.637311 0.032298 O\n0.459251 0.373739 0.047991 O\n0.532408 0.137323 0.081117 O\n0.798674 0.504904 0.118124 O\n0.184654 0.235807 0.119572 O\n0.181220 0.545090 0.123612 O\n0.541699 0.810426 0.134134 O\n0.815073 0.015785 0.155744 O\n0.189561 0.958296 0.159516 O\n0.002284 0.396244 0.225429 O\n0.966859 0.631961 0.233035 O\n0.464574 0.388047 0.228733 O\n0.522646 0.620252 0.239898 O\n0.022646 0.120252 0.260102 O\n0.964574 0.888047 0.271267 O\n0.466859 0.131961 0.266965 O\n0.502284 0.896244 0.274571 O\n0.689561 0.458296 0.340484 O\n0.315073 0.515785 0.344256 O\n0.041699 0.310426 0.365866 O\n0.681220 0.045090 0.376388 O\n0.684654 0.735807 0.380428 O\n0.298674 0.004904 0.381876 O\n0.032408 0.637323 0.418883 O\n0.959251 0.873739 0.452009 O\n0.994696 0.137311 0.467702 O\n0.277899 0.310334 0.480522 O\n0.906264 0.377437 0.495784 O\n0.406264 0.622563 0.504216 O\n0.777899 0.689666 0.519478 O\n0.494696 0.862689 0.532298 O\n0.459251 0.126261 0.547991 O\n0.532408 0.362677 0.581117 O\n0.798674 0.995096 0.618124 O\n0.184654 0.264193 0.619572 O\n0.181220 0.954910 0.623612 O\n0.541699 0.689574 0.634134 O\n0.815073 0.484215 0.655744 O\n0.189561 0.541704 0.659516 O\n0.002284 0.103756 0.725429 O\n0.966859 0.868039 0.733035 O\n0.464574 0.111953 0.728733 O\n0.522646 0.879748 0.739898 O\n0.022646 0.379748 0.760102 O\n0.964574 0.611953 0.771267 O\n0.466859 0.368039 0.766965 O\n0.502284 0.603756 0.774571 O\n0.689561 0.041704 0.840484 O\n0.315073 0.984215 0.844256 O\n0.041699 0.189574 0.865866 O\n0.681220 0.454910 0.876388 O\n0.684654 0.764193 0.880428 O\n0.298674 0.495096 0.881876 O\n0.032408 0.862677 0.918883 O\n0.959251 0.626261 0.952009 O\n0.994696 0.362689 0.967702 O\n0.277899 0.189666 0.980522 O\n0.906264 0.122563 0.995784 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.242987544426164,
"density_atomic": 0.08943911590517624,
"volume": 1162.8021917195747,
"volume_molar": 6.73322930247287,
"formula_full": "Li16 Ni12 P16 O60",
"formula_reduced": "Li4Ni3P4O15",
"formula_anonymous": "A3B4C4D15",
"energy": -733.14089096,
"energy_per_atom": -7.0494316438461535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.42889096,
"band_gap": 3.7007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.815000Z",
"spacegroup": 33
},
{
"id": "mp-1517481",
"created_at": "2022-09-04T14:48:17.958082Z",
"structure_string": "K4 La4 Eu4 Sb4 O24\n1.0\n8.388402 0.000000 0.000000\n0.000000 8.492306 0.000000\n0.000000 0.000000 8.468877\nK La Eu Sb O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 -0.000000 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 La\n0.500000 0.000000 -0.000000 La\n-0.000000 0.000000 -0.000000 La\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.750000 Eu\n0.250000 0.750000 0.250000 Eu\n0.750000 0.250000 0.250000 Eu\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.016747 0.214704 0.274262 O\n0.983253 0.785296 0.274262 O\n0.983253 0.214704 0.725738 O\n0.016747 0.785296 0.725738 O\n0.279998 0.015949 0.194681 O\n0.279998 0.984051 0.805319 O\n0.720002 0.984051 0.194681 O\n0.720002 0.015949 0.805319 O\n0.211924 0.262291 0.016357 O\n0.788076 0.262291 0.983643 O\n0.211924 0.737709 0.983643 O\n0.788076 0.737709 0.016357 O\n0.483253 0.285296 0.225738 O\n0.516747 0.714704 0.225738 O\n0.516747 0.285296 0.774262 O\n0.483253 0.714704 0.774262 O\n0.220002 0.484051 0.305319 O\n0.220002 0.515949 0.694681 O\n0.779998 0.515949 0.305319 O\n0.779998 0.484051 0.694681 O\n0.288076 0.237709 0.483643 O\n0.711924 0.237709 0.516357 O\n0.288076 0.762291 0.516357 O\n0.711924 0.762291 0.483643 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"La",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-K-La-O-Sb",
"density": 6.0303191816532,
"density_atomic": 0.06630240719921747,
"volume": 603.2963460860905,
"volume_molar": 9.08283879031028,
"formula_full": "K4 La4 Eu4 Sb4 O24",
"formula_reduced": "KLaEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -309.05695278,
"energy_per_atom": -7.726423819500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.56895278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.649000Z",
"spacegroup": 48
},
{
"id": "mp-770624",
"created_at": "2022-09-04T14:48:22.014713Z",
"structure_string": "Li16 Co8 P8 O32 F8\n1.0\n5.130515 0.000000 0.000000\n0.000000 11.368743 0.000000\n0.000000 0.000000 12.970569\nLi Co P O F\n16 8 8 32 8\ndirect\n0.223561 0.178412 0.240645 Li\n0.223561 0.678412 0.759355 Li\n0.234318 0.399297 0.630806 Li\n0.234318 0.899297 0.369194 Li\n0.265682 0.399297 0.130806 Li\n0.265682 0.899297 0.869194 Li\n0.276439 0.678412 0.259355 Li\n0.276439 0.178412 0.740645 Li\n0.723561 0.821588 0.259355 Li\n0.723561 0.321588 0.740645 Li\n0.734318 0.100703 0.130806 Li\n0.734318 0.600703 0.869194 Li\n0.765682 0.600703 0.369194 Li\n0.765682 0.100703 0.630806 Li\n0.776439 0.321588 0.240645 Li\n0.776439 0.821588 0.759355 Li\n0.217523 0.669357 0.489877 Co\n0.217523 0.169357 0.510123 Co\n0.282477 0.169357 0.010123 Co\n0.282477 0.669357 0.989877 Co\n0.717523 0.330643 0.010123 Co\n0.717523 0.830643 0.989877 Co\n0.782477 0.330643 0.510123 Co\n0.782477 0.830643 0.489877 Co\n0.205846 0.913783 0.126712 P\n0.205846 0.413783 0.873288 P\n0.294154 0.413783 0.373288 P\n0.294154 0.913783 0.626712 P\n0.705846 0.086217 0.373288 P\n0.705846 0.586217 0.626712 P\n0.794154 0.586217 0.126712 P\n0.794154 0.086217 0.873288 P\n0.098574 0.600068 0.118342 O\n0.098574 0.100068 0.881658 O\n0.169819 0.353394 0.470633 O\n0.169819 0.853394 0.529367 O\n0.185135 0.357054 0.275389 O\n0.185135 0.857054 0.724611 O\n0.220511 0.046454 0.624735 O\n0.220511 0.546454 0.375265 O\n0.279489 0.046454 0.124735 O\n0.279489 0.546454 0.875265 O\n0.314865 0.857054 0.224611 O\n0.314865 0.357054 0.775389 O\n0.330181 0.353394 0.970633 O\n0.330181 0.853394 0.029367 O\n0.401426 0.600068 0.618342 O\n0.401426 0.100068 0.381658 O\n0.598574 0.899932 0.618342 O\n0.598574 0.399932 0.381658 O\n0.669819 0.646606 0.029367 O\n0.669819 0.146606 0.970633 O\n0.685135 0.642946 0.224611 O\n0.685135 0.142946 0.775389 O\n0.720511 0.453546 0.124735 O\n0.720511 0.953546 0.875265 O\n0.779489 0.953546 0.375265 O\n0.779489 0.453546 0.624735 O\n0.814865 0.142946 0.275389 O\n0.814865 0.642946 0.724611 O\n0.830181 0.146606 0.470633 O\n0.830181 0.646606 0.529367 O\n0.901426 0.899932 0.118342 O\n0.901426 0.399932 0.881658 O\n0.000000 0.250000 0.100338 F\n0.000000 0.250000 0.638266 F\n0.000000 0.750000 0.361734 F\n0.000000 0.750000 0.899662 F\n0.500000 0.250000 0.600338 F\n0.500000 0.250000 0.138266 F\n0.500000 0.750000 0.399662 F\n0.500000 0.750000 0.861734 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-Li-O-P",
"density": 3.2798089723015247,
"density_atomic": 0.09516999738366927,
"volume": 756.5409475608,
"volume_molar": 6.327772329048495,
"formula_full": "Li16 Co8 P8 O32 F8",
"formula_reduced": "Li2CoPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -486.25108477,
"energy_per_atom": -6.753487288472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.46708477,
"band_gap": 2.6473000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.542000Z",
"spacegroup": 60
},
{
"id": "mp-705094",
"created_at": "2022-09-04T14:39:41.852874Z",
"structure_string": "Co8 As8 O20\n1.0\n6.324060 0.000000 0.000000\n1.779553 9.280617 0.000000\n1.325158 3.705753 8.639644\nCo As O\n8 8 20\ndirect\n0.325198 0.264882 0.455632 Co\n0.145621 0.938899 0.629287 Co\n0.599303 0.410854 0.155762 Co\n0.902773 0.608764 0.847801 Co\n0.097227 0.391236 0.152199 Co\n0.400697 0.589146 0.844238 Co\n0.854379 0.061101 0.370713 Co\n0.674802 0.735118 0.544368 Co\n0.786924 0.390424 0.486058 As\n0.261274 0.281078 0.833861 As\n0.385529 0.032889 0.255718 As\n0.738726 0.718922 0.166139 As\n0.213076 0.609576 0.513942 As\n0.769365 0.225584 0.990249 As\n0.614471 0.967111 0.744282 As\n0.230635 0.774416 0.009751 As\n0.829562 0.030287 0.592597 O\n0.404895 0.641931 0.618356 O\n0.970790 0.659449 0.615566 O\n0.760606 0.609457 0.377172 O\n0.824091 0.568948 0.091417 O\n0.625840 0.943098 0.364454 O\n0.374160 0.056902 0.635546 O\n0.876571 0.234413 0.157936 O\n0.029210 0.340551 0.384434 O\n0.123429 0.765587 0.842064 O\n0.170438 0.969713 0.407403 O\n0.010023 0.198992 0.872224 O\n0.685320 0.438771 0.910634 O\n0.378589 0.231510 0.242092 O\n0.175909 0.431052 0.908583 O\n0.595105 0.358069 0.381644 O\n0.621411 0.768490 0.757908 O\n0.314680 0.561229 0.089366 O\n0.239394 0.390543 0.622828 O\n0.989977 0.801008 0.127776 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"As",
"O"
],
"chemical_system": "As-Co-O",
"density": 4.554632399195313,
"density_atomic": 0.07099599028232538,
"volume": 507.0708902973396,
"volume_molar": 8.482367435191938,
"formula_full": "Co8 As8 O20",
"formula_reduced": "Co2As2O5",
"formula_anonymous": "A2B2C5",
"energy": -246.86941924,
"energy_per_atom": -6.857483867777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.02541924,
"band_gap": 1.9352,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.686000Z",
"spacegroup": 2
},
{
"id": "mp-1203055",
"created_at": "2022-09-04T14:39:22.131285Z",
"structure_string": "Ho4 Cu8 Br26 N6\n1.0\n11.022618 0.000000 0.000000\n0.000000 11.022618 0.000000\n0.000000 0.000000 11.022618\nHo Cu Br N\n4 8 26 6\ndirect\n0.750000 0.750000 0.750000 Ho\n0.250000 0.750000 0.250000 Ho\n0.250000 0.250000 0.750000 Ho\n0.750000 0.250000 0.250000 Ho\n0.630725 0.369275 0.630725 Cu\n0.369275 0.369275 0.369275 Cu\n0.369275 0.630725 0.630725 Cu\n0.630725 0.630725 0.369275 Cu\n0.869275 0.130725 0.869275 Cu\n0.130725 0.130725 0.130725 Cu\n0.130725 0.869275 0.869275 Cu\n0.869275 0.869275 0.130725 Cu\n0.777884 0.725294 0.499618 Br\n0.222116 0.725294 0.500382 Br\n0.222116 0.274706 0.499618 Br\n0.777884 0.274706 0.500382 Br\n0.499618 0.777884 0.725294 Br\n0.500382 0.222116 0.725294 Br\n0.499618 0.222116 0.274706 Br\n0.500382 0.777884 0.274706 Br\n0.725294 0.499618 0.777884 Br\n0.725294 0.500382 0.222116 Br\n0.274706 0.499618 0.222116 Br\n0.274706 0.500382 0.777884 Br\n0.722116 0.774706 0.000382 Br\n0.277884 0.774706 0.999618 Br\n0.277884 0.225294 0.000382 Br\n0.722116 0.225294 0.999618 Br\n0.000382 0.722116 0.774706 Br\n0.999618 0.277884 0.774706 Br\n0.000382 0.277884 0.225294 Br\n0.999618 0.722116 0.225294 Br\n0.774706 0.000382 0.722116 Br\n0.774706 0.999618 0.277884 Br\n0.225294 0.000382 0.277884 Br\n0.225294 0.999618 0.722116 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ho",
"Cu",
"Br",
"N"
],
"chemical_system": "Br-Cu-Ho-N",
"density": 4.128490190031553,
"density_atomic": 0.032854768105185166,
"volume": 1339.2272275102707,
"volume_molar": 18.329579258389533,
"formula_full": "Ho4 Cu8 Br26 N6",
"formula_reduced": "Ho2Cu4Br13N3",
"formula_anonymous": "A2B3C4D13",
"energy": -163.07987401,
"energy_per_atom": -3.7063607729545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.02987401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.276000Z",
"spacegroup": 201
},
{
"id": "mp-1106331",
"created_at": "2022-09-04T14:40:16.543114Z",
"structure_string": "Na6 Y2 N12\n1.0\n0.000000 5.052599 10.926994\n3.632856 0.000000 10.926994\n3.632856 5.052599 0.000000\nNa Y N\n6 2 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.834665 0.834665 0.165335 Na\n0.165335 0.165335 0.834665 Na\n0.415335 0.415335 0.084665 Na\n0.084665 0.084665 0.415335 Na\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Y\n0.234713 0.765287 0.234713 N\n0.765287 0.234713 0.765287 N\n0.015287 0.484713 0.015287 N\n0.484713 0.015287 0.484713 N\n0.867573 0.282770 0.160346 N\n0.689310 0.160346 0.282770 N\n0.160346 0.689310 0.867573 N\n0.282770 0.867573 0.689310 N\n0.382427 0.967230 0.089654 N\n0.560690 0.089654 0.967230 N\n0.089654 0.560690 0.382427 N\n0.967230 0.382427 0.560690 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Y",
"N"
],
"chemical_system": "N-Na-Y",
"density": 2.0028518119747254,
"density_atomic": 0.04985816380156541,
"volume": 401.1379175454523,
"volume_molar": 12.078545018159936,
"formula_full": "Na6 Y2 N12",
"formula_reduced": "Na3YN6",
"formula_anonymous": "AB3C6",
"energy": -93.81540562,
"energy_per_atom": -4.690770281000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.48340562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.150000Z",
"spacegroup": 70
},
{
"id": "mp-1219465",
"created_at": "2022-09-04T14:44:12.919448Z",
"structure_string": "Sm4 Re12 O60\n1.0\n8.741884 0.000000 0.000000\n0.000000 11.618509 0.000000\n0.000000 0.000000 14.790015\nSm Re O\n4 12 60\ndirect\n0.768839 0.723166 0.827526 Sm\n0.231161 0.223166 0.172474 Sm\n0.268839 0.223166 0.672474 Sm\n0.731161 0.723166 0.327526 Sm\n0.806751 0.862023 0.583167 Re\n0.193249 0.362023 0.416833 Re\n0.306751 0.362023 0.916833 Re\n0.693249 0.862023 0.083167 Re\n0.603433 0.464871 0.671593 Re\n0.396567 0.964871 0.328407 Re\n0.103433 0.964871 0.828407 Re\n0.896567 0.464871 0.171593 Re\n0.600674 0.051741 0.819479 Re\n0.399326 0.551741 0.180521 Re\n0.100674 0.551741 0.680521 Re\n0.899326 0.051741 0.319479 Re\n0.547798 0.529027 0.570921 O\n0.452202 0.029027 0.429079 O\n0.047798 0.029027 0.929079 O\n0.952202 0.529027 0.070921 O\n0.726390 0.994253 0.609294 O\n0.273610 0.494253 0.390706 O\n0.226390 0.494253 0.890706 O\n0.773610 0.994253 0.109294 O\n0.006991 0.693120 0.920220 O\n0.993009 0.193120 0.079780 O\n0.506991 0.193120 0.579780 O\n0.493009 0.693120 0.420220 O\n0.753657 0.763232 0.668219 O\n0.246343 0.263232 0.331781 O\n0.253657 0.263232 0.831781 O\n0.746343 0.763232 0.168219 O\n0.626846 0.569284 0.758282 O\n0.373154 0.069284 0.241718 O\n0.126846 0.069284 0.741718 O\n0.873154 0.569284 0.258282 O\n0.746693 0.551191 0.931692 O\n0.253307 0.051191 0.068308 O\n0.246693 0.051191 0.568308 O\n0.753307 0.551191 0.431692 O\n0.632888 0.901087 0.811251 O\n0.367112 0.401087 0.188749 O\n0.132888 0.401087 0.688749 O\n0.867112 0.901087 0.311251 O\n0.776539 0.396386 0.654219 O\n0.223461 0.896386 0.345781 O\n0.276539 0.896386 0.845781 O\n0.723461 0.396386 0.154219 O\n0.004062 0.876171 0.583181 O\n0.995938 0.376171 0.416819 O\n0.504062 0.376171 0.916819 O\n0.495938 0.876171 0.083181 O\n0.035762 0.360559 0.202607 O\n0.964238 0.860559 0.797393 O\n0.535762 0.860559 0.297393 O\n0.464238 0.360559 0.702607 O\n0.493912 0.709416 0.882274 O\n0.506088 0.209416 0.117726 O\n0.993912 0.209416 0.617726 O\n0.006088 0.709416 0.382274 O\n0.541297 0.083817 0.928383 O\n0.458703 0.583817 0.071617 O\n0.041297 0.583817 0.571617 O\n0.958703 0.083817 0.428383 O\n0.740763 0.810944 0.475755 O\n0.259237 0.310944 0.524245 O\n0.240763 0.310944 0.024245 O\n0.759237 0.810944 0.975755 O\n0.771826 0.123038 0.800968 O\n0.228174 0.623038 0.199032 O\n0.271826 0.623038 0.699032 O\n0.728174 0.123038 0.300968 O\n0.459812 0.100577 0.741349 O\n0.540188 0.600577 0.258651 O\n0.959812 0.600577 0.758651 O\n0.040188 0.100577 0.241349 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Sm",
"Re",
"O"
],
"chemical_system": "O-Re-Sm",
"density": 4.196028552405631,
"density_atomic": 0.05059289600764467,
"volume": 1502.1871843137083,
"volume_molar": 11.903135094480545,
"formula_full": "Sm4 Re12 O60",
"formula_reduced": "Sm(ReO5)3",
"formula_anonymous": "AB3C15",
"energy": -598.49429725,
"energy_per_atom": -7.87492496381579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.27429725,
"band_gap": 0.4797000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.603000Z",
"spacegroup": 33
},
{
"id": "mp-1200893",
"created_at": "2022-09-04T14:44:13.101467Z",
"structure_string": "Hg8 S8 N24\n1.0\n5.612100 0.000000 0.000000\n0.000000 10.303859 0.000000\n0.000000 0.000000 15.419390\nHg S N\n8 8 24\ndirect\n0.549978 0.123634 0.449938 Hg\n0.049978 0.376366 0.550062 Hg\n0.450022 0.623634 0.050062 Hg\n0.950022 0.876366 0.949938 Hg\n0.450022 0.876366 0.550062 Hg\n0.950022 0.623634 0.449938 Hg\n0.549978 0.376366 0.949938 Hg\n0.049978 0.123634 0.050062 Hg\n0.156652 0.927962 0.375554 S\n0.656652 0.572038 0.624446 S\n0.843348 0.427962 0.124446 S\n0.343348 0.072038 0.875554 S\n0.843348 0.072038 0.624446 S\n0.343348 0.427962 0.375554 S\n0.156652 0.572038 0.875554 S\n0.656652 0.927962 0.124446 S\n0.302724 0.050498 0.358549 N\n0.802724 0.449502 0.641451 N\n0.697276 0.550498 0.141451 N\n0.197276 0.949502 0.858549 N\n0.697276 0.949502 0.641451 N\n0.197276 0.550498 0.358549 N\n0.302724 0.449502 0.858549 N\n0.802724 0.050498 0.141451 N\n0.180545 0.839164 0.456411 N\n0.680545 0.660836 0.543589 N\n0.819455 0.339164 0.043589 N\n0.319455 0.160836 0.956411 N\n0.819455 0.160836 0.543589 N\n0.319455 0.339164 0.456411 N\n0.180545 0.660836 0.956411 N\n0.680545 0.839164 0.043589 N\n0.824066 0.219552 0.325515 N\n0.324066 0.280448 0.674485 N\n0.175934 0.719552 0.174485 N\n0.675934 0.780448 0.825515 N\n0.175934 0.780448 0.674485 N\n0.675934 0.719552 0.325515 N\n0.824066 0.280448 0.825515 N\n0.324066 0.219552 0.174485 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hg",
"S",
"N"
],
"chemical_system": "Hg-N-S",
"density": 4.092285026607418,
"density_atomic": 0.04486084917924262,
"volume": 891.6460729528106,
"volume_molar": 13.424045398557636,
"formula_full": "Hg8 S8 N24",
"formula_reduced": "HgSN3",
"formula_anonymous": "ABC3",
"energy": -181.23022542,
"energy_per_atom": -4.5307556355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.56622542,
"band_gap": 0.8006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.577000Z",
"spacegroup": 61
},
{
"id": "mp-1210926",
"created_at": "2022-09-04T14:45:14.830376Z",
"structure_string": "Pr4 Re12 O64\n1.0\n7.496237 0.000000 0.000000\n0.000000 11.444285 0.000000\n0.000000 1.041260 16.145557\nPr Re O\n4 12 64\ndirect\n0.896507 0.794169 0.658109 Pr\n0.103493 0.205831 0.341891 Pr\n0.396507 0.205831 0.841891 Pr\n0.603493 0.794169 0.158109 Pr\n0.370795 0.857132 0.921712 Re\n0.629205 0.142868 0.078288 Re\n0.870795 0.142868 0.578288 Re\n0.129205 0.857132 0.421712 Re\n0.380560 0.942675 0.663590 Re\n0.619440 0.057325 0.336410 Re\n0.880560 0.057325 0.836410 Re\n0.119440 0.942675 0.163590 Re\n0.223417 0.563290 0.570479 Re\n0.776583 0.436710 0.429521 Re\n0.723417 0.436710 0.929521 Re\n0.276583 0.563290 0.070479 Re\n0.345242 0.573471 0.967582 O\n0.654758 0.426529 0.032418 O\n0.845242 0.426529 0.532418 O\n0.154758 0.573471 0.467582 O\n0.274628 0.417176 0.599046 O\n0.725372 0.582824 0.400954 O\n0.774628 0.582824 0.900954 O\n0.225372 0.417176 0.099046 O\n0.331350 0.002286 0.565903 O\n0.668650 0.997714 0.434097 O\n0.831350 0.997714 0.934097 O\n0.168650 0.002286 0.065903 O\n0.495505 0.800841 0.843509 O\n0.504495 0.199159 0.156491 O\n0.995505 0.199159 0.656491 O\n0.004495 0.800841 0.343509 O\n0.052244 0.801704 0.521564 O\n0.947756 0.198296 0.478436 O\n0.552244 0.198296 0.978436 O\n0.447756 0.801704 0.021564 O\n0.893664 0.989220 0.588914 O\n0.106336 0.010780 0.411086 O\n0.393664 0.010780 0.911086 O\n0.606336 0.989220 0.088914 O\n0.285561 0.517859 0.780225 O\n0.714439 0.482141 0.219775 O\n0.785561 0.482141 0.719775 O\n0.214439 0.517859 0.280225 O\n0.148327 0.823038 0.907038 O\n0.851673 0.176962 0.092962 O\n0.648327 0.176962 0.592962 O\n0.351673 0.823038 0.407038 O\n0.053018 0.614076 0.637976 O\n0.946982 0.385924 0.362024 O\n0.553018 0.385924 0.862024 O\n0.446982 0.614076 0.137976 O\n0.914791 0.866631 0.161954 O\n0.085209 0.133369 0.838046 O\n0.414791 0.133369 0.338046 O\n0.585209 0.866631 0.661954 O\n0.986788 0.675349 0.798944 O\n0.013212 0.324651 0.201056 O\n0.486788 0.324651 0.701056 O\n0.513212 0.675349 0.298944 O\n0.714076 0.740964 0.530030 O\n0.285924 0.259036 0.469970 O\n0.214076 0.259036 0.969970 O\n0.785924 0.740964 0.030030 O\n0.887655 0.943723 0.768000 O\n0.112345 0.056277 0.232000 O\n0.387655 0.056277 0.732000 O\n0.612345 0.943723 0.268000 O\n0.205470 0.845621 0.693346 O\n0.794530 0.154379 0.306654 O\n0.705470 0.154379 0.806654 O\n0.294530 0.845621 0.193346 O\n0.207124 0.423040 0.785259 O\n0.792876 0.576960 0.214741 O\n0.707124 0.576960 0.714741 O\n0.292876 0.423040 0.285259 O\n0.414119 0.649103 0.579861 O\n0.585881 0.350897 0.420139 O\n0.914119 0.350897 0.920139 O\n0.085881 0.649103 0.079861 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Pr",
"Re",
"O"
],
"chemical_system": "O-Pr-Re",
"density": 4.582088079840831,
"density_atomic": 0.05775704712753869,
"volume": 1385.1123625372431,
"volume_molar": 10.426677019519287,
"formula_full": "Pr4 Re12 O64",
"formula_reduced": "PrRe3O16",
"formula_anonymous": "AB3C16",
"energy": -596.0373757,
"energy_per_atom": -7.45046719625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.7333757,
"band_gap": 0.5391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.447000Z",
"spacegroup": 14
}
]
}