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=-spacegroup&page=12107",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12105",
"results": [
{
"id": "mp-1174757",
"created_at": "2022-09-04T14:39:43.478045Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.023380 0.000000 0.000000\n-0.152261 5.040536 0.000000\n-0.431279 -0.032920 16.672260\nLi Mn Co O\n8 2 4 14\ndirect\n0.928406 0.357124 0.857040 Li\n0.354118 0.216283 0.713518 Li\n0.780190 0.074757 0.570944 Li\n0.214024 0.928907 0.428164 Li\n0.648474 0.783795 0.285900 Li\n0.074572 0.640346 0.143907 Li\n0.501230 0.498447 0.000474 Li\n0.714564 0.428570 0.427815 Li\n0.994144 0.999468 0.002323 Mn\n0.860014 0.712036 0.712094 Mn\n0.428456 0.857114 0.856940 Co\n0.274614 0.568206 0.563977 Co\n0.150012 0.288412 0.291148 Co\n0.572746 0.147349 0.145096 Co\n0.426460 0.159809 0.927879 O\n0.908915 0.015826 0.784615 O\n0.296991 0.861502 0.638982 O\n0.725156 0.738109 0.504911 O\n0.172688 0.576433 0.347925 O\n0.587783 0.438675 0.215623 O\n0.002460 0.305029 0.073764 O\n0.428348 0.553030 0.786863 O\n0.845145 0.411119 0.640937 O\n0.257045 0.280471 0.507435 O\n0.706308 0.117275 0.351275 O\n0.138553 0.000259 0.215705 O\n0.560912 0.843333 0.075574 O\n0.947672 0.698319 0.929175 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0855868276164795,
"density_atomic": 0.1102031733101366,
"volume": 254.07616821705923,
"volume_molar": 5.464580174159175,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.94084567,
"energy_per_atom": -6.497887345357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.43484567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.805000Z",
"spacegroup": 1
},
{
"id": "mp-694958",
"created_at": "2022-09-04T14:39:43.590390Z",
"structure_string": "Na2 Li5 Al7 Si29 O72\n1.0\n9.390027 0.000000 0.000000\n-0.605215 9.437291 0.000000\n-1.770993 -1.585177 28.089505\nNa Li Al Si O\n2 5 7 29 72\ndirect\n0.528314 0.015081 0.040783 Na\n0.530132 0.006916 0.373754 Na\n0.633227 0.617418 0.211361 Li\n0.628735 0.623923 0.542502 Li\n0.371469 0.369520 0.126947 Li\n0.370411 0.373601 0.457965 Li\n0.372584 0.371007 0.793792 Li\n0.397782 0.621808 0.390781 Al\n0.827875 0.372685 0.201903 Al\n0.398163 0.173953 0.208573 Al\n0.627753 0.173766 0.133535 Al\n0.628517 0.177856 0.468228 Al\n0.393588 0.173027 0.541623 Al\n0.397870 0.169898 0.876072 Al\n0.600709 0.822115 0.124032 Si\n0.377656 0.823565 0.198345 Si\n0.600549 0.826013 0.459422 Si\n0.375661 0.823543 0.533645 Si\n0.601478 0.828886 0.792213 Si\n0.377261 0.823061 0.866818 Si\n0.170865 0.619244 0.132796 Si\n0.397392 0.618774 0.056867 Si\n0.825318 0.599692 0.126294 Si\n0.380063 0.598788 0.274537 Si\n0.168491 0.621036 0.467094 Si\n0.823634 0.597111 0.460082 Si\n0.378023 0.598593 0.609669 Si\n0.171150 0.623316 0.799457 Si\n0.402290 0.623373 0.724592 Si\n0.826643 0.604136 0.792347 Si\n0.376018 0.597180 0.942018 Si\n0.172388 0.398935 0.207988 Si\n0.627305 0.398241 0.056834 Si\n0.601730 0.376813 0.277325 Si\n0.622283 0.396115 0.392245 Si\n0.170082 0.399415 0.543358 Si\n0.601539 0.375296 0.610006 Si\n0.828713 0.380920 0.536002 Si\n0.627696 0.401717 0.724598 Si\n0.168512 0.399178 0.875080 Si\n0.601625 0.378678 0.942584 Si\n0.823885 0.378712 0.866569 Si\n0.624464 0.173343 0.799225 Si\n0.383251 0.989106 0.205703 O\n0.379021 0.989260 0.540867 O\n0.373013 0.989076 0.875158 O\n0.235566 0.759609 0.164736 O\n0.498534 0.760791 0.075351 O\n0.524324 0.767155 0.172014 O\n0.755664 0.755101 0.122553 O\n0.387480 0.750843 0.249201 O\n0.233086 0.756812 0.502068 O\n0.503979 0.777306 0.410992 O\n0.522018 0.769561 0.507983 O\n0.752129 0.749012 0.462427 O\n0.386288 0.749445 0.585322 O\n0.234131 0.757949 0.833835 O\n0.503317 0.763611 0.744473 O\n0.244856 0.616477 0.080951 O\n0.519831 0.781852 0.838909 O\n0.755181 0.756809 0.792944 O\n0.381585 0.749975 0.918075 O\n0.998949 0.622428 0.123282 O\n0.380056 0.627821 0.330326 O\n0.233305 0.617687 0.416237 O\n0.995711 0.622872 0.462840 O\n0.999651 0.628151 0.789974 O\n0.377654 0.622002 0.667494 O\n0.248792 0.616734 0.749066 O\n0.525173 0.523063 0.258117 O\n0.769028 0.532279 0.173625 O\n0.764051 0.499873 0.078953 O\n0.242543 0.501726 0.252956 O\n0.225777 0.475281 0.156922 O\n0.475792 0.473998 0.072122 O\n0.371966 0.625021 0.999433 O\n0.526794 0.525890 0.595090 O\n0.773088 0.525081 0.509731 O\n0.766076 0.494368 0.414361 O\n0.238398 0.499911 0.590084 O\n0.217441 0.474518 0.493502 O\n0.480848 0.469547 0.412073 O\n0.517941 0.519237 0.927616 O\n0.783258 0.521294 0.839201 O\n0.764504 0.506146 0.745246 O\n0.231298 0.502760 0.921002 O\n0.213696 0.474615 0.824317 O\n0.476732 0.474312 0.740660 O\n0.756892 0.391265 0.257241 O\n0.615813 0.398331 0.335177 O\n0.007670 0.414036 0.207679 O\n0.756506 0.393444 0.587413 O\n0.999198 0.405905 0.546523 O\n0.630715 0.389013 0.667909 O\n0.615315 0.238438 0.073494 O\n0.230425 0.244511 0.207509 O\n0.470908 0.231265 0.156094 O\n0.754789 0.383627 0.917624 O\n0.996121 0.384021 0.875208 O\n0.634748 0.396127 0.999518 O\n0.502259 0.236224 0.260810 O\n0.781639 0.223858 0.165933 O\n0.627748 0.234186 0.408809 O\n0.225778 0.244838 0.543349 O\n0.471560 0.235842 0.490970 O\n0.502688 0.238113 0.592717 O\n0.780798 0.241017 0.503756 O\n0.627715 0.247143 0.747593 O\n0.235912 0.249584 0.872178 O\n0.477728 0.220737 0.822102 O\n0.507227 0.234716 0.925906 O\n0.765014 0.235983 0.833440 O\n0.606821 0.988520 0.117971 O\n0.626722 0.993879 0.459314 O\n0.627868 0.000963 0.790847 O\n",
"nsites": 115,
"nelements": 5,
"elements": [
"Na",
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-Na-O-Si",
"density": 1.4916296002622482,
"density_atomic": 0.0461997437282188,
"volume": 2489.191296742151,
"volume_molar": 13.035009015259272,
"formula_full": "Na2 Li5 Al7 Si29 O72",
"formula_reduced": "Na2Li5Al7Si29O72",
"formula_anonymous": "A2B5C7D29E72",
"energy": -918.26393732,
"energy_per_atom": -7.9849038027826085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.79993732,
"band_gap": 3.24,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.635000Z",
"spacegroup": 1
},
{
"id": "mp-694928",
"created_at": "2022-09-04T14:39:43.598102Z",
"structure_string": "Ca3 La5 Mn7 Fe1 O24\n1.0\n-5.530717 0.000000 0.000000\n-0.000049 -7.784778 0.000000\n-0.012543 -0.017911 11.065158\nCa La Mn Fe O\n3 5 7 1 24\ndirect\n0.530454 0.249343 0.746401 Ca\n0.531857 0.250867 0.243455 Ca\n0.966989 0.750282 0.995219 Ca\n0.022754 0.250451 0.502961 La\n0.023514 0.249960 0.003849 La\n0.475512 0.749345 0.758145 La\n0.479810 0.750680 0.248015 La\n0.977390 0.749148 0.497153 La\n0.999540 0.001329 0.752470 Mn\n0.000643 0.001325 0.248071 Mn\n0.001168 0.499074 0.247462 Mn\n0.499299 0.498671 0.999835 Mn\n0.499680 0.002158 0.999667 Mn\n0.499934 0.497175 0.500124 Mn\n0.999127 0.498079 0.752663 Mn\n0.499953 0.003867 0.500479 Fe\n0.008357 0.751532 0.714001 O\n0.013452 0.750891 0.212219 O\n0.220326 0.541587 0.889412 O\n0.223269 0.960062 0.386638 O\n0.216506 0.958146 0.886355 O\n0.226491 0.540014 0.387100 O\n0.272282 0.039841 0.638929 O\n0.273767 0.459829 0.636906 O\n0.275267 0.042246 0.141266 O\n0.278934 0.458048 0.138685 O\n0.486750 0.247954 0.960636 O\n0.488962 0.253659 0.460125 O\n0.506924 0.745636 0.536446 O\n0.515255 0.752730 0.033579 O\n0.723091 0.538020 0.864034 O\n0.727684 0.961744 0.860780 O\n0.731413 0.542171 0.364697 O\n0.732122 0.957420 0.364116 O\n0.778631 0.035958 0.613024 O\n0.775194 0.462984 0.611989 O\n0.777466 0.039188 0.116713 O\n0.773738 0.461508 0.113717 O\n0.983131 0.248287 0.786444 O\n0.983363 0.248792 0.286222 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"La",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-Mn-O",
"density": 5.713269317880445,
"density_atomic": 0.08396043940017038,
"volume": 476.4148482996008,
"volume_molar": 7.172593191535607,
"formula_full": "Ca3 La5 Mn7 Fe1 O24",
"formula_reduced": "Ca3La5Mn7FeO24",
"formula_anonymous": "AB3C5D7E24",
"energy": -334.60743565,
"energy_per_atom": -8.36518589125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.18743565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9968085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.915000Z",
"spacegroup": 1
},
{
"id": "mp-756759",
"created_at": "2022-09-04T14:39:43.688729Z",
"structure_string": "Li7 Fe7 Si1 O16\n1.0\n5.127641 0.000000 0.000000\n0.039434 5.612986 0.000000\n0.036760 0.022359 12.911363\nLi Fe Si O\n7 7 1 16\ndirect\n0.008234 0.079103 0.437847 Li\n0.505934 0.421048 0.689136 Li\n0.506246 0.422746 0.185925 Li\n0.005877 0.576536 0.309577 Li\n0.993314 0.554861 0.816424 Li\n0.509188 0.918697 0.564523 Li\n0.515907 0.923749 0.059955 Li\n0.997483 0.090060 0.690044 Fe\n0.003516 0.090730 0.183756 Fe\n0.503659 0.411265 0.437084 Fe\n0.000957 0.584946 0.564103 Fe\n0.983348 0.576369 0.058744 Fe\n0.520474 0.905002 0.815248 Fe\n0.509355 0.911988 0.310728 Fe\n0.994737 0.087722 0.938604 Si\n0.681703 0.045212 0.934719 O\n0.612489 0.083325 0.432122 O\n0.630950 0.084625 0.692650 O\n0.633344 0.082140 0.191651 O\n0.127855 0.424718 0.442710 O\n0.072640 0.367436 0.943376 O\n0.114315 0.408826 0.683327 O\n0.118406 0.407031 0.180126 O\n0.614278 0.586698 0.318581 O\n0.629904 0.608576 0.797857 O\n0.628972 0.575468 0.555699 O\n0.642543 0.610462 0.078304 O\n0.125860 0.960461 0.830861 O\n0.131713 0.921924 0.300875 O\n0.114925 0.910573 0.573892 O\n0.110477 0.937130 0.043604 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.2333351943544777,
"density_atomic": 0.0834215071816319,
"volume": 371.6068079722457,
"volume_molar": 7.218930661235979,
"formula_full": "Li7 Fe7 Si1 O16",
"formula_reduced": "Li7Fe7SiO16",
"formula_anonymous": "AB7C7D16",
"energy": -218.17310952,
"energy_per_atom": -7.037842242580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.38910952,
"band_gap": 1.4919,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 35.0084443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.608000Z",
"spacegroup": 1
},
{
"id": "mp-755119",
"created_at": "2022-09-04T14:39:43.680429Z",
"structure_string": "Li2 Fe5 O5 F7\n1.0\n5.910061 0.000000 0.000000\n-0.985518 5.905525 0.000000\n-1.062237 -1.209626 5.962960\nLi Fe O F\n2 5 5 7\ndirect\n0.864683 0.677607 0.406161 Li\n0.314031 0.600416 0.117151 Li\n0.646425 0.383768 0.835649 Fe\n0.138985 0.339976 0.586982 Fe\n0.624603 0.155102 0.346720 Fe\n0.984605 0.004865 0.015426 Fe\n0.410804 0.864331 0.680965 Fe\n0.677818 0.065293 0.893819 O\n0.396980 0.165778 0.570447 O\n0.942327 0.114562 0.314441 O\n0.407996 0.581740 0.794036 O\n0.823144 0.404894 0.599457 O\n0.124082 0.298166 0.938704 F\n0.180655 0.594607 0.397694 F\n0.579734 0.409014 0.180693 F\n0.075206 0.879045 0.716424 F\n0.608222 0.831876 0.441980 F\n0.879377 0.673600 0.032806 F\n0.320322 0.955359 0.130447 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.038005476651376,
"density_atomic": 0.09129378836069663,
"volume": 208.11930736111057,
"volume_molar": 6.596440862117432,
"formula_full": "Li2 Fe5 O5 F7",
"formula_reduced": "Li2Fe5O5F7",
"formula_anonymous": "A2B5C5D7",
"energy": -127.13451888,
"energy_per_atom": -6.691290467368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.18551888,
"band_gap": 1.1635,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0002461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.880000Z",
"spacegroup": 1
},
{
"id": "mp-1076177",
"created_at": "2022-09-04T14:39:43.695137Z",
"structure_string": "Sr24 Ca8 Mn12 Fe20 O80\n1.0\n0.020252 -0.014809 11.147744\n11.306333 0.009063 0.021139\n-5.650961 15.792247 -5.604977\nSr Ca Mn Fe O\n24 8 12 20 80\ndirect\n0.307736 0.059009 0.608323 Sr\n0.307941 0.559191 0.608926 Sr\n0.807958 0.059736 0.609147 Sr\n0.808615 0.558697 0.610014 Sr\n0.195660 0.435362 0.389156 Sr\n0.199748 0.441794 0.893365 Sr\n0.197494 0.937888 0.389006 Sr\n0.697386 0.438158 0.389704 Sr\n0.700571 0.442144 0.893427 Sr\n0.697630 0.939301 0.389217 Sr\n0.700536 0.940906 0.893641 Sr\n0.056559 0.293998 0.109766 Sr\n0.057982 0.299444 0.608603 Sr\n0.058527 0.800942 0.609939 Sr\n0.557506 0.299499 0.608179 Sr\n0.557024 0.800176 0.110211 Sr\n0.557915 0.800298 0.608428 Sr\n0.445727 0.198798 0.387773 Sr\n0.450035 0.202226 0.893514 Sr\n0.443976 0.699126 0.386855 Sr\n0.449432 0.702017 0.893607 Sr\n0.946162 0.197726 0.386062 Sr\n0.950001 0.201399 0.893222 Sr\n0.945578 0.701549 0.388173 Sr\n0.301775 0.063200 0.104115 Ca\n0.300390 0.563978 0.105476 Ca\n0.804549 0.061643 0.105774 Ca\n0.800605 0.566722 0.104566 Ca\n0.202837 0.939577 0.898101 Ca\n0.056596 0.788675 0.103941 Ca\n0.553795 0.288323 0.103979 Ca\n0.953596 0.709131 0.897865 Ca\n0.113845 0.095160 0.753746 Mn\n0.110713 0.602322 0.753527 Mn\n0.606889 0.095473 0.246784 Mn\n0.613345 0.096570 0.752028 Mn\n0.615979 0.598274 0.751794 Mn\n0.359038 0.401286 0.246298 Mn\n0.363367 0.405402 0.752177 Mn\n0.352202 0.904273 0.244715 Mn\n0.360165 0.905071 0.753327 Mn\n0.864183 0.408711 0.753588 Mn\n0.861045 0.899468 0.246843 Mn\n0.866316 0.900038 0.752215 Mn\n0.007597 0.000171 0.003104 Fe\n0.003282 0.000141 0.499267 Fe\n0.005509 0.502576 0.002922 Fe\n0.003007 0.500162 0.500072 Fe\n0.505239 0.001771 0.002988 Fe\n0.502742 0.000254 0.499224 Fe\n0.507614 0.502841 0.006359 Fe\n0.503121 0.500785 0.499375 Fe\n0.256149 0.251907 0.003123 Fe\n0.253803 0.249936 0.500200 Fe\n0.254317 0.752155 0.002296 Fe\n0.252653 0.749935 0.499976 Fe\n0.756705 0.252602 0.005374 Fe\n0.752841 0.249721 0.499262 Fe\n0.757630 0.752565 0.003415 Fe\n0.753821 0.750053 0.500175 Fe\n0.106772 0.082577 0.243963 Fe\n0.103984 0.588340 0.245708 Fe\n0.604719 0.584315 0.244468 Fe\n0.850965 0.407006 0.244284 Fe\n0.124446 0.123655 0.493346 O\n0.127789 0.117610 0.990366 O\n0.122852 0.621902 0.492051 O\n0.121399 0.625538 0.991355 O\n0.624839 0.123863 0.495117 O\n0.626910 0.126616 0.998400 O\n0.624318 0.623507 0.492723 O\n0.627391 0.622264 0.994256 O\n0.136576 0.383347 0.012806 O\n0.129436 0.375860 0.503841 O\n0.134177 0.878952 0.011538 O\n0.129286 0.875730 0.503537 O\n0.636587 0.381085 0.017058 O\n0.629605 0.377060 0.504203 O\n0.636186 0.881279 0.010567 O\n0.628405 0.875317 0.502264 O\n0.374051 0.121435 0.493458 O\n0.375097 0.120895 0.994829 O\n0.373464 0.621836 0.493163 O\n0.374940 0.620866 0.997314 O\n0.875111 0.121900 0.494989 O\n0.876227 0.119517 0.995334 O\n0.873409 0.620007 0.491282 O\n0.879503 0.624618 0.995669 O\n0.387805 0.384158 0.016525 O\n0.379827 0.378294 0.504142 O\n0.379443 0.885288 0.009740 O\n0.379816 0.877825 0.504294 O\n0.882360 0.387240 0.014606 O\n0.878965 0.377385 0.502559 O\n0.887979 0.882561 0.013897 O\n0.880046 0.878258 0.504698 O\n0.096709 0.095156 0.138737 O\n0.078752 0.080404 0.637777 O\n0.091320 0.603593 0.140280 O\n0.070564 0.583227 0.635965 O\n0.580078 0.091562 0.135599 O\n0.575255 0.082766 0.636265 O\n0.592989 0.600882 0.140276 O\n0.575604 0.584549 0.635796 O\n0.438502 0.419435 0.361565 O\n0.441010 0.415169 0.867340 O\n0.433469 0.921344 0.360337 O\n0.444391 0.916815 0.867365 O\n0.935498 0.407348 0.355519 O\n0.939994 0.412466 0.867150 O\n0.939292 0.919516 0.363089 O\n0.944894 0.906604 0.866543 O\n0.327143 0.288707 0.136018 O\n0.325266 0.303078 0.636299 O\n0.324847 0.790859 0.135375 O\n0.320830 0.803501 0.636862 O\n0.835233 0.281087 0.141101 O\n0.829044 0.308133 0.637631 O\n0.828662 0.789531 0.135496 O\n0.825609 0.801323 0.635254 O\n0.190330 0.195050 0.355578 O\n0.192125 0.205346 0.866899 O\n0.185382 0.700922 0.356632 O\n0.193532 0.709191 0.867102 O\n0.682598 0.195115 0.362379 O\n0.690165 0.201026 0.867571 O\n0.688221 0.697764 0.355207 O\n0.697263 0.700876 0.866594 O\n0.430211 0.058750 0.238986 O\n0.440987 0.061351 0.751418 O\n0.430282 0.556457 0.238939 O\n0.444701 0.564087 0.752264 O\n0.934218 0.056552 0.239041 O\n0.942291 0.062098 0.752123 O\n0.924994 0.559026 0.238521 O\n0.940996 0.575475 0.760205 O\n0.181894 0.436352 0.248149 O\n0.191690 0.443118 0.752022 O\n0.174244 0.922251 0.240542 O\n0.190400 0.933603 0.760008 O\n0.673315 0.424469 0.240081 O\n0.691511 0.436392 0.750928 O\n0.690801 0.940852 0.248555 O\n0.695243 0.938660 0.752022 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.572226918492503,
"density_atomic": 0.07235879400890467,
"volume": 1990.0829190475308,
"volume_molar": 8.32261073789994,
"formula_full": "Sr24 Ca8 Mn12 Fe20 O80",
"formula_reduced": "Sr6Ca2Mn3(FeO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1080.14116868,
"energy_per_atom": -7.500980338055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -960.04516868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.6916823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.984000Z",
"spacegroup": 1
},
{
"id": "mp-1073720",
"created_at": "2022-09-04T14:39:43.697235Z",
"structure_string": "Mg6 Si6\n1.0\n4.708310 0.000000 0.000000\n1.255549 5.459158 0.000000\n1.353444 1.189934 8.542850\nMg Si\n6 6\ndirect\n0.595001 0.105048 0.938819 Mg\n0.620259 0.767309 0.250738 Mg\n0.054463 0.026898 0.424098 Mg\n0.585848 0.458412 0.568921 Mg\n0.051436 0.397218 0.089026 Mg\n0.093108 0.267319 0.740414 Mg\n0.065481 0.761786 0.763499 Si\n0.130818 0.525074 0.401290 Si\n0.564766 0.609025 0.893632 Si\n0.125156 0.889446 0.024746 Si\n0.575444 0.931149 0.643740 Si\n0.538270 0.261365 0.260956 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3771653803161965,
"density_atomic": 0.05464969616632881,
"volume": 219.58036076682768,
"volume_molar": 11.019532005578482,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -40.25386675,
"energy_per_atom": -3.354488895833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.67986675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.01303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.012000Z",
"spacegroup": 1
},
{
"id": "mp-1356314",
"created_at": "2022-09-04T14:39:43.737787Z",
"structure_string": "Li2 Mn2 V2 P6 O24\n1.0\n-8.299044 0.000000 0.000000\n4.057954 7.254420 0.000000\n-0.083720 -4.589560 -7.603842\nLi Mn V P O\n2 2 2 6 24\ndirect\n0.734367 0.926261 0.137631 Li\n0.700013 0.751557 0.874223 Li\n0.859272 0.151837 0.569097 Mn\n0.151165 0.854571 0.434494 Mn\n0.332919 0.636081 0.050683 V\n0.644518 0.345046 0.951273 V\n0.736032 0.535015 0.245331 P\n0.030293 0.241947 0.258003 P\n0.456620 0.956757 0.249938 P\n0.544025 0.041261 0.751444 P\n0.968000 0.746431 0.752082 P\n0.257085 0.465600 0.749605 P\n0.764508 0.518509 0.091161 O\n0.860689 0.740808 0.251001 O\n0.519140 0.521011 0.185855 O\n0.166492 0.458514 0.184971 O\n0.831350 0.209416 0.115587 O\n0.488701 0.166136 0.097281 O\n0.767705 0.373160 0.416872 O\n0.108370 0.101383 0.273929 O\n0.018251 0.221734 0.430153 O\n0.467854 0.821319 0.179056 O\n0.253021 0.885659 0.260030 O\n0.617429 0.974556 0.414430 O\n0.382789 0.026715 0.589320 O\n0.747888 0.111780 0.737056 O\n0.547204 0.184973 0.822621 O\n0.987634 0.775127 0.580565 O\n0.880752 0.881509 0.735592 O\n0.230732 0.630224 0.575977 O\n0.535032 0.841947 0.910856 O\n0.167410 0.777277 0.896694 O\n0.829462 0.531828 0.824803 O\n0.477712 0.489865 0.809949 O\n0.126939 0.263684 0.745497 O\n0.234380 0.502211 0.896397 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.885417444105269,
"density_atomic": 0.0786391215965785,
"volume": 457.78741253852354,
"volume_molar": 7.6579451012866055,
"formula_full": "Li2 Mn2 V2 P6 O24",
"formula_reduced": "LiMnV(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -109.83961431,
"energy_per_atom": -3.0511003975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.94361431000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5874737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.646000Z",
"spacegroup": 1
},
{
"id": "mp-1176033",
"created_at": "2022-09-04T14:39:43.773062Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.948878 0.000000 0.000000\n-0.413195 10.157147 0.000000\n-0.923992 -4.355260 9.654791\nLi Mn Co O\n9 2 5 16\ndirect\n0.130620 0.935999 0.250459 Li\n0.880030 0.062069 0.753812 Li\n0.619800 0.195198 0.255361 Li\n0.628366 0.687994 0.251905 Li\n0.372739 0.809317 0.746047 Li\n0.134468 0.441251 0.252744 Li\n0.868012 0.553761 0.739906 Li\n0.359153 0.317333 0.743693 Li\n0.268032 0.377880 0.509652 Li\n0.002362 0.000219 0.000837 Mn\n0.744710 0.130982 0.501172 Mn\n0.495101 0.250172 0.998385 Co\n0.998818 0.499832 0.999077 Co\n0.753599 0.614324 0.496984 Co\n0.503864 0.750482 0.001916 Co\n0.238919 0.871839 0.497288 Co\n0.600793 0.966756 0.120737 O\n0.274185 0.085441 0.605307 O\n0.071549 0.215101 0.117497 O\n0.066346 0.717203 0.116112 O\n0.831043 0.829884 0.607064 O\n0.565470 0.467908 0.114716 O\n0.343513 0.599082 0.615567 O\n0.813069 0.324360 0.617747 O\n0.652038 0.913140 0.387892 O\n0.403152 0.033284 0.878916 O\n0.211641 0.152288 0.390335 O\n0.175273 0.664573 0.387726 O\n0.937593 0.786246 0.886360 O\n0.692875 0.431823 0.384961 O\n0.430529 0.533090 0.884122 O\n0.932341 0.281171 0.885701 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.151612917359816,
"density_atomic": 0.11065691493398044,
"volume": 289.18210867429,
"volume_molar": 5.442173011594349,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.02294846,
"energy_per_atom": -6.500717139375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.50494846,
"band_gap": 0.1480000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.628000Z",
"spacegroup": 1
},
{
"id": "mp-26173",
"created_at": "2022-09-04T14:39:43.777565Z",
"structure_string": "Li1 Bi3 P2 O10\n1.0\n5.651299 0.000000 0.000000\n-1.230048 6.632713 0.000000\n-2.224700 -2.374406 6.059978\nLi Bi P O\n1 3 2 10\ndirect\n0.780592 0.490215 0.905032 Li\n0.578043 0.813701 0.249768 Bi\n0.247497 0.605193 0.654770 Bi\n0.023590 0.002585 0.003473 Bi\n0.245662 0.069052 0.586827 P\n0.633799 0.382411 0.332860 P\n0.359838 0.309003 0.744680 O\n0.461710 0.961716 0.574548 O\n0.170757 0.719940 0.983553 O\n0.054974 0.051725 0.356156 O\n0.801733 0.492047 0.230626 O\n0.656443 0.753523 0.934616 O\n0.805645 0.412578 0.573042 O\n0.502367 0.133615 0.191181 O\n0.406298 0.485800 0.327058 O\n0.067453 0.927317 0.663908 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 6.256376555614478,
"density_atomic": 0.07043839374285847,
"volume": 227.14884808999764,
"volume_molar": 8.549514604186394,
"formula_full": "Li1 Bi3 P2 O10",
"formula_reduced": "LiBi3(PO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -110.77117376,
"energy_per_atom": -6.92319836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.90117376,
"band_gap": 3.3957,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.651000Z",
"spacegroup": 1
},
{
"id": "mp-1227863",
"created_at": "2022-09-04T14:39:43.857265Z",
"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.185122 0.000000 0.000000\n0.050386 9.574334 0.000000\n0.025200 4.779596 8.297099\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000681 0.998805 0.002819 Ba\n0.496052 0.335043 0.334901 Sm\n0.503333 0.664070 0.668011 Sm\n0.501473 0.249297 0.750554 Sm\n0.495139 0.750019 0.001198 Sm\n0.501333 0.000154 0.248943 Sm\n0.255371 0.007758 0.606791 Al\n0.254657 0.606504 0.387538 Al\n0.744073 0.392609 0.993653 Al\n0.992662 0.285226 0.530932 Si\n0.997123 0.531376 0.183707 Si\n0.987536 0.180992 0.284815 Si\n0.007466 0.818783 0.466253 Si\n0.002255 0.469045 0.714935 Si\n0.011871 0.714969 0.818450 Si\n0.249512 0.391489 0.008370 Si\n0.749819 0.607909 0.399610 Si\n0.749180 0.991212 0.609367 Si\n0.513811 0.002154 0.509773 N\n0.513814 0.509482 0.487184 N\n0.485496 0.491019 0.995381 N\n0.249796 0.213249 0.577042 N\n0.250935 0.577142 0.212960 N\n0.243552 0.221726 0.199876 N\n0.754380 0.777047 0.420832 N\n0.747810 0.422220 0.789600 N\n0.755347 0.799443 0.779413 N\n0.990903 0.479795 0.520209 N\n0.003219 0.519595 0.000214 N\n0.990951 0.999629 0.481132 N\n0.791903 0.150599 0.646401 N\n0.792230 0.645389 0.202449 N\n0.790929 0.185363 0.160268 N\n0.209444 0.814887 0.348423 N\n0.207724 0.355404 0.847256 N\n0.209217 0.839316 0.813739 N\n0.921620 0.333255 0.332372 N\n0.076636 0.667465 0.665681 N\n0.500748 0.000561 0.998947 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Ba",
"Sm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Sm",
"density": 5.13353430919304,
"density_atomic": 0.07937458923235487,
"volume": 491.3411253799941,
"volume_molar": 7.586988251833675,
"formula_full": "Ba1 Sm5 Al3 Si9 N20 O1",
"formula_reduced": "BaSm5Al3Si9N20O",
"formula_anonymous": "ABC3D5E9F20",
"energy": -318.75506538,
"energy_per_atom": -8.173206804615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.84806538,
"band_gap": 2.8745000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.516000Z",
"spacegroup": 1
},
{
"id": "mp-1247624",
"created_at": "2022-09-04T14:39:43.871013Z",
"structure_string": "Ca32 Ti12 Mn20 O80\n1.0\n11.194283 -0.078617 -0.184843\n-0.106328 15.446599 -0.001056\n-0.179291 0.008617 11.332815\nCa Ti Mn O\n32 12 20 80\ndirect\n0.975002 0.124021 0.538463 Ca\n0.974974 0.121934 0.034031 Ca\n0.978983 0.620517 0.539958 Ca\n0.978845 0.621716 0.016280 Ca\n0.545470 0.123427 0.479937 Ca\n0.541936 0.122443 0.982148 Ca\n0.545942 0.626040 0.477508 Ca\n0.552605 0.621318 0.977458 Ca\n0.527732 0.374189 0.986408 Ca\n0.511491 0.371107 0.486843 Ca\n0.527589 0.867101 0.978096 Ca\n0.518901 0.872560 0.477075 Ca\n0.954758 0.382793 0.015443 Ca\n0.954423 0.387468 0.516124 Ca\n0.954774 0.879802 0.011822 Ca\n0.954081 0.879243 0.512964 Ca\n0.242375 0.388787 0.265643 Ca\n0.244680 0.394401 0.714827 Ca\n0.244672 0.887099 0.268124 Ca\n0.241073 0.891406 0.746629 Ca\n0.739753 0.378327 0.259197 Ca\n0.749831 0.376738 0.767034 Ca\n0.734682 0.863077 0.246057 Ca\n0.730457 0.859079 0.747489 Ca\n0.227284 0.120492 0.221685 Ca\n0.228434 0.120032 0.732456 Ca\n0.232283 0.621986 0.217814 Ca\n0.219803 0.615355 0.736956 Ca\n0.758530 0.124210 0.255372 Ca\n0.753440 0.125437 0.753524 Ca\n0.774976 0.617591 0.254191 Ca\n0.768191 0.614532 0.752249 Ca\n0.988143 0.996500 0.273828 Ti\n0.981138 0.996234 0.769642 Ti\n0.001521 0.500580 0.271817 Ti\n0.245639 0.973523 0.018806 Ti\n0.235100 0.984837 0.514046 Ti\n0.246570 0.469506 0.014663 Ti\n0.264158 0.246112 0.941821 Ti\n0.262754 0.232903 0.446916 Ti\n0.265121 0.743260 0.943184 Ti\n0.994006 0.254383 0.283707 Ti\n0.994671 0.255573 0.784114 Ti\n0.005340 0.752370 0.279264 Ti\n0.993982 0.495513 0.761888 Mn\n0.500837 0.991548 0.225184 Mn\n0.496739 0.993171 0.726213 Mn\n0.500826 0.500256 0.233366 Mn\n0.494443 0.490511 0.725932 Mn\n0.228099 0.526306 0.505230 Mn\n0.742182 0.999765 0.993968 Mn\n0.743012 0.999758 0.496166 Mn\n0.750837 0.500635 0.003168 Mn\n0.740928 0.501059 0.502245 Mn\n0.274946 0.735071 0.446373 Mn\n0.744674 0.247977 0.009779 Mn\n0.744604 0.250785 0.507023 Mn\n0.753495 0.747895 0.999533 Mn\n0.752073 0.749447 0.500222 Mn\n0.993572 0.755736 0.773431 Mn\n0.499662 0.252808 0.251458 Mn\n0.500170 0.253691 0.752078 Mn\n0.507531 0.742479 0.245807 Mn\n0.493242 0.746438 0.746050 Mn\n0.567141 0.250530 0.090184 O\n0.569186 0.250868 0.591794 O\n0.599330 0.755760 0.092690 O\n0.555615 0.753609 0.582682 O\n0.385764 0.179400 0.367272 O\n0.384469 0.185713 0.872253 O\n0.397505 0.663201 0.341314 O\n0.391585 0.684880 0.882924 O\n0.921555 0.238466 0.419630 O\n0.919708 0.237394 0.919214 O\n0.934738 0.737434 0.417636 O\n0.908361 0.743974 0.927145 O\n0.172549 0.250294 0.306389 O\n0.175608 0.258367 0.801915 O\n0.175633 0.752904 0.286550 O\n0.184004 0.755851 0.803323 O\n0.654230 0.231953 0.345072 O\n0.654675 0.234681 0.845907 O\n0.664605 0.727244 0.347129 O\n0.650677 0.723830 0.838379 O\n0.876902 0.269361 0.165580 O\n0.880578 0.266995 0.662862 O\n0.887460 0.781543 0.167931 O\n0.859114 0.777376 0.644277 O\n0.357368 0.527256 0.109962 O\n0.347753 0.518253 0.643939 O\n0.355526 0.030155 0.115483 O\n0.350540 0.031412 0.617797 O\n0.871729 0.478004 0.163818 O\n0.840864 0.477927 0.647152 O\n0.866340 0.975164 0.169772 O\n0.858651 0.975558 0.667520 O\n0.198765 0.016931 0.361689 O\n0.224592 0.010098 0.868994 O\n0.171453 0.511887 0.337317 O\n0.211924 0.500721 0.865755 O\n0.627833 0.030433 0.341107 O\n0.624692 0.032962 0.841895 O\n0.645859 0.522203 0.348013 O\n0.625038 0.515639 0.838000 O\n0.904431 0.016019 0.410376 O\n0.899255 0.015651 0.908792 O\n0.913905 0.518020 0.401236 O\n0.894763 0.510335 0.902907 O\n0.113466 0.467870 0.102112 O\n0.094509 0.478223 0.620167 O\n0.112734 0.976017 0.108894 O\n0.106251 0.976534 0.612225 O\n0.604156 0.490929 0.091818 O\n0.578144 0.495708 0.584320 O\n0.598962 0.982450 0.081852 O\n0.596898 0.984674 0.583264 O\n0.019955 0.375649 0.306071 O\n0.010545 0.374910 0.808788 O\n0.031838 0.883508 0.316598 O\n0.034335 0.888716 0.815491 O\n0.448336 0.379125 0.290771 O\n0.441653 0.376405 0.794621 O\n0.453633 0.868322 0.280409 O\n0.444382 0.872835 0.787440 O\n0.010460 0.123411 0.238678 O\n0.014822 0.122056 0.745771 O\n0.004814 0.626930 0.227159 O\n0.999736 0.620944 0.745002 O\n0.178391 0.179357 0.035434 O\n0.178401 0.165533 0.544316 O\n0.178669 0.672400 0.028946 O\n0.183638 0.653680 0.545463 O\n0.755674 0.120341 0.047041 O\n0.755828 0.122091 0.544644 O\n0.762292 0.625287 0.044492 O\n0.756437 0.627125 0.542383 O\n0.297490 0.338043 0.510607 O\n0.299410 0.352292 0.021354 O\n0.285897 0.871925 0.496591 O\n0.295048 0.856318 0.014105 O\n0.745267 0.377886 0.464694 O\n0.746153 0.376138 0.975413 O\n0.747094 0.874184 0.455039 O\n0.745370 0.874539 0.957200 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.590317180700464,
"density_atomic": 0.0735072117602694,
"volume": 1958.9914588194447,
"volume_molar": 8.192584939339195,
"formula_full": "Ca32 Ti12 Mn20 O80",
"formula_reduced": "Ca8Ti3Mn5O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1161.01385337,
"energy_per_atom": -8.062596203958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.69385337,
"band_gap": 0.4654999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.571000Z",
"spacegroup": 1
}
]
}