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=-formation_energy&page=11493",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=11491",
"results": [
{
"id": "mp-1174668",
"created_at": "2022-09-04T14:47:10.512567Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.092127 0.000000 0.000000\n-0.884952 5.081309 0.000000\n-1.798062 -2.022435 9.759570\nLi Mn Co O\n8 2 4 14\ndirect\n0.709740 0.430069 0.925025 Li\n0.291097 0.574055 0.064457 Li\n0.858040 0.706826 0.211634 Li\n0.570405 0.145454 0.652934 Li\n0.150021 0.282239 0.786763 Li\n0.427058 0.854856 0.355666 Li\n0.997281 0.003191 0.502749 Li\n0.429272 0.857394 0.857728 Li\n0.996125 0.992365 0.997562 Mn\n0.712961 0.430193 0.427894 Mn\n0.565283 0.134637 0.134101 Co\n0.142769 0.284978 0.285650 Co\n0.293034 0.578802 0.582260 Co\n0.868712 0.727933 0.718325 Co\n0.805898 0.062672 0.831337 O\n0.349088 0.203252 0.978105 O\n0.940819 0.327573 0.109503 O\n0.638966 0.758138 0.529133 O\n0.195852 0.909854 0.675208 O\n0.508774 0.485990 0.258726 O\n0.054542 0.618189 0.396735 O\n0.668734 0.808204 0.039692 O\n0.207464 0.939080 0.172113 O\n0.777725 0.102953 0.321074 O\n0.499462 0.507889 0.737624 O\n0.056818 0.669196 0.897317 O\n0.367027 0.232445 0.453064 O\n0.917033 0.371574 0.597623 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1106723341176625,
"density_atomic": 0.11087982088542148,
"volume": 252.52566045298735,
"volume_molar": 5.4312324027137695,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.03807206,
"energy_per_atom": -6.5013597164285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.53207206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.671528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.980000Z",
"spacegroup": 1
},
{
"id": "mp-1177688",
"created_at": "2022-09-04T14:47:10.542727Z",
"structure_string": "Li6 Fe8 P16 O56\n1.0\n9.596753 -0.069941 0.040837\n0.016435 9.757419 0.013739\n-2.246199 0.011164 11.042435\nLi Fe P O\n6 8 16 56\ndirect\n0.414099 0.598044 0.976906 Li\n0.332062 0.911948 0.462514 Li\n0.387912 0.213963 0.546794 Li\n0.915016 0.901265 0.977532 Li\n0.832163 0.588606 0.462589 Li\n0.886420 0.285564 0.546301 Li\n0.206360 0.913617 0.680254 Fe\n0.250128 0.207932 0.826029 Fe\n0.237621 0.722697 0.170273 Fe\n0.293253 0.434541 0.333800 Fe\n0.704335 0.587725 0.680127 Fe\n0.749408 0.296785 0.821224 Fe\n0.738970 0.777567 0.170372 Fe\n0.792718 0.065800 0.333915 Fe\n0.021059 0.443077 0.753078 P\n0.111768 0.709412 0.885766 P\n0.065446 0.918368 0.242178 P\n0.123634 0.147320 0.417082 P\n0.376888 0.641964 0.575904 P\n0.431840 0.422792 0.762050 P\n0.524848 0.056418 0.751793 P\n0.383720 0.214854 0.118117 P\n0.612915 0.791429 0.885463 P\n0.477259 0.946031 0.248055 P\n0.565286 0.581289 0.241726 P\n0.623556 0.352335 0.416889 P\n0.877241 0.858443 0.576156 P\n0.931461 0.076710 0.763003 P\n0.882070 0.284514 0.116870 P\n0.976646 0.553678 0.247497 P\n0.018554 0.420921 0.621944 O\n0.035604 0.853199 0.571817 O\n0.088031 0.082952 0.737105 O\n0.099602 0.584950 0.789966 O\n0.101820 0.336570 0.841196 O\n0.185397 0.820714 0.822827 O\n0.216129 0.659640 0.002154 O\n0.028895 0.250359 0.089473 O\n0.118696 0.068815 0.289560 O\n0.080351 0.899800 0.111588 O\n0.132756 0.543654 0.222902 O\n0.187511 0.287529 0.399510 O\n0.171678 0.815626 0.314338 O\n0.221905 0.065700 0.515848 O\n0.290505 0.565875 0.468869 O\n0.341619 0.301277 0.698680 O\n0.321413 0.786467 0.596159 O\n0.368886 0.039989 0.779221 O\n0.364698 0.560048 0.697810 O\n0.417302 0.426889 0.891476 O\n0.468464 0.756626 0.903918 O\n0.295227 0.164542 0.997124 O\n0.320329 0.329684 0.181301 O\n0.399824 0.091025 0.212233 O\n0.408749 0.588494 0.261447 O\n0.396069 0.841953 0.157333 O\n0.469052 0.343246 0.434501 O\n0.522456 0.080029 0.620534 O\n0.473181 0.924201 0.377594 O\n0.535172 0.647828 0.571154 O\n0.604998 0.166462 0.839124 O\n0.588322 0.418695 0.736637 O\n0.605204 0.916108 0.790273 O\n0.684965 0.679316 0.823126 O\n0.717128 0.840306 0.002481 O\n0.531185 0.251908 0.091581 O\n0.579471 0.599768 0.111011 O\n0.618684 0.431379 0.289363 O\n0.632953 0.956826 0.222810 O\n0.687236 0.212771 0.399469 O\n0.671921 0.684724 0.313633 O\n0.721695 0.434324 0.515753 O\n0.791053 0.933475 0.468650 O\n0.840266 0.197520 0.699644 O\n0.821284 0.713125 0.596326 O\n0.863427 0.456237 0.780544 O\n0.919925 0.069937 0.892894 O\n0.864147 0.939696 0.697356 O\n0.968114 0.743942 0.904707 O\n0.793795 0.333923 0.995398 O\n0.819376 0.169630 0.181452 O\n0.896264 0.657829 0.157130 O\n0.898920 0.408366 0.211169 O\n0.908612 0.910819 0.261254 O\n0.969393 0.156177 0.434847 O\n0.972471 0.574911 0.377202 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0164108543166734,
"density_atomic": 0.08309845535950286,
"volume": 1034.9169503565909,
"volume_molar": 7.246994825531769,
"formula_full": "Li6 Fe8 P16 O56",
"formula_reduced": "Li3Fe4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -647.15709931,
"energy_per_atom": -7.52508255011628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.63709931,
"band_gap": 0.0041999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0001218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.892000Z",
"spacegroup": 7
},
{
"id": "mp-1076513",
"created_at": "2022-09-04T14:47:10.558868Z",
"structure_string": "La28 Sm4 Mn28 Cu4 O80\n1.0\n-0.001452 -0.003961 11.348445\n11.733015 -0.012917 -0.001455\n-5.884059 15.868605 -5.678342\nLa Sm Mn Cu O\n28 4 28 4 80\ndirect\n0.292126 0.062070 0.110169 La\n0.298740 0.065429 0.611625 La\n0.298947 0.564947 0.613783 La\n0.799479 0.065743 0.613136 La\n0.803226 0.570428 0.106699 La\n0.800089 0.565556 0.613581 La\n0.186282 0.433479 0.386140 La\n0.181753 0.436218 0.891641 La\n0.185438 0.933492 0.384437 La\n0.184249 0.935291 0.890380 La\n0.685257 0.435273 0.385533 La\n0.685503 0.933447 0.387334 La\n0.687761 0.932494 0.893672 La\n0.046627 0.288402 0.109001 La\n0.049291 0.298994 0.613598 La\n0.048850 0.798130 0.612614 La\n0.549438 0.284100 0.108595 La\n0.548674 0.298303 0.614171 La\n0.550140 0.799372 0.110229 La\n0.549385 0.798011 0.613470 La\n0.435862 0.202099 0.386718 La\n0.439539 0.205648 0.889821 La\n0.434985 0.700097 0.384462 La\n0.444156 0.710912 0.892497 La\n0.934540 0.202163 0.385693 La\n0.936907 0.209712 0.891536 La\n0.934270 0.700544 0.384994 La\n0.931653 0.711303 0.893621 La\n0.286696 0.569900 0.108939 Sm\n0.794322 0.063198 0.108016 Sm\n0.690200 0.435216 0.892787 Sm\n0.042097 0.789249 0.107842 Sm\n0.001338 0.999754 0.499368 Mn\n0.001061 0.499998 0.499409 Mn\n0.500754 0.999370 0.499393 Mn\n0.502276 0.502029 0.002445 Mn\n0.501193 0.499926 0.499668 Mn\n0.252725 0.252417 0.002596 Mn\n0.250737 0.249872 0.499561 Mn\n0.250076 0.750431 0.000206 Mn\n0.251322 0.749597 0.499460 Mn\n0.751535 0.249363 0.000731 Mn\n0.750862 0.250008 0.499680 Mn\n0.750556 0.749384 0.499215 Mn\n0.104009 0.096283 0.249710 Mn\n0.107869 0.101888 0.751844 Mn\n0.108040 0.599145 0.250553 Mn\n0.107734 0.602010 0.752920 Mn\n0.608129 0.098395 0.251766 Mn\n0.608195 0.100921 0.751374 Mn\n0.602645 0.597377 0.243782 Mn\n0.605940 0.596743 0.749654 Mn\n0.355816 0.399988 0.246216 Mn\n0.359447 0.401932 0.753303 Mn\n0.352402 0.895790 0.246614 Mn\n0.356667 0.901202 0.748546 Mn\n0.854746 0.398052 0.246862 Mn\n0.854321 0.402048 0.749158 Mn\n0.859165 0.903190 0.250414 Mn\n0.855782 0.900968 0.749543 Mn\n0.997405 0.998980 0.001273 Cu\n0.998462 0.500213 0.000977 Cu\n0.496882 0.000520 0.999959 Cu\n0.748358 0.751054 0.001497 Cu\n0.111844 0.116702 0.475655 O\n0.112999 0.120797 0.981966 O\n0.110792 0.616526 0.474737 O\n0.114470 0.619486 0.985582 O\n0.610592 0.116000 0.474326 O\n0.612798 0.120298 0.983430 O\n0.610611 0.616324 0.474163 O\n0.615723 0.614199 0.976057 O\n0.134414 0.384871 0.021784 O\n0.135902 0.383401 0.524484 O\n0.129561 0.879568 0.023847 O\n0.136414 0.883483 0.525168 O\n0.633382 0.380374 0.019428 O\n0.635290 0.382768 0.524244 O\n0.633228 0.884365 0.020694 O\n0.635956 0.883139 0.523055 O\n0.361717 0.108677 0.476490 O\n0.365262 0.112644 0.978940 O\n0.360915 0.607217 0.473616 O\n0.363904 0.610445 0.978751 O\n0.861400 0.108233 0.474911 O\n0.864329 0.110432 0.981588 O\n0.861482 0.608610 0.474507 O\n0.860869 0.606861 0.981185 O\n0.384144 0.395767 0.025314 O\n0.385939 0.390607 0.523756 O\n0.384546 0.890575 0.020971 O\n0.387326 0.891596 0.525544 O\n0.882193 0.387466 0.015973 O\n0.886713 0.391917 0.524710 O\n0.882209 0.891286 0.024122 O\n0.884843 0.890443 0.522358 O\n0.123336 0.133385 0.153244 O\n0.101676 0.120060 0.640673 O\n0.122052 0.633847 0.151563 O\n0.101785 0.619902 0.641148 O\n0.628693 0.127179 0.152716 O\n0.602427 0.119760 0.640291 O\n0.614649 0.624565 0.140105 O\n0.601293 0.617104 0.639165 O\n0.460739 0.380344 0.357671 O\n0.473290 0.380005 0.859379 O\n0.457803 0.880007 0.358774 O\n0.470651 0.870381 0.848922 O\n0.960596 0.380233 0.358700 O\n0.967837 0.369492 0.849095 O\n0.963611 0.881629 0.360569 O\n0.970632 0.870473 0.850137 O\n0.358458 0.267723 0.140387 O\n0.353096 0.272771 0.641097 O\n0.359287 0.769950 0.139148 O\n0.351265 0.769680 0.638277 O\n0.854044 0.268328 0.138533 O\n0.849186 0.271302 0.638440 O\n0.877052 0.772149 0.151729 O\n0.850118 0.771050 0.637949 O\n0.210592 0.226520 0.361012 O\n0.217034 0.229397 0.861234 O\n0.213037 0.730346 0.361502 O\n0.217819 0.728951 0.861565 O\n0.712681 0.230360 0.361628 O\n0.712734 0.229393 0.861171 O\n0.708094 0.726140 0.357270 O\n0.717836 0.728838 0.850879 O\n0.423058 0.066646 0.250640 O\n0.421242 0.071496 0.749457 O\n0.415408 0.570436 0.243500 O\n0.421296 0.569511 0.750144 O\n0.916559 0.071500 0.245537 O\n0.921687 0.070426 0.749965 O\n0.922973 0.567610 0.249298 O\n0.921149 0.570405 0.750625 O\n0.172331 0.429920 0.250021 O\n0.172637 0.430856 0.750773 O\n0.166052 0.925233 0.244582 O\n0.172381 0.931250 0.750044 O\n0.670059 0.430532 0.248727 O\n0.671173 0.428631 0.755790 O\n0.674147 0.929485 0.251342 O\n0.671747 0.931653 0.749793 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-La-Mn-O-Sm",
"density": 5.947045409544889,
"density_atomic": 0.06818822487398848,
"volume": 2111.8015649492463,
"volume_molar": 8.83164325091156,
"formula_full": "La28 Sm4 Mn28 Cu4 O80",
"formula_reduced": "La7SmMn7CuO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1241.3040629,
"energy_per_atom": -8.620167103472221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.6400629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 136.0002113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.833000Z",
"spacegroup": 1
},
{
"id": "mp-556940",
"created_at": "2022-09-04T14:47:10.598737Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.290159 0.000000 0.000000\n0.000000 9.185069 0.000000\n0.000000 0.000000 18.429241\nMg Si O\n16 16 48\ndirect\n0.644171 0.155325 0.389827 Mg\n0.144171 0.344675 0.389827 Mg\n0.154576 0.495527 0.133572 Mg\n0.855829 0.155325 0.889827 Mg\n0.654576 0.504473 0.366428 Mg\n0.644171 0.655325 0.110173 Mg\n0.845424 0.004473 0.633572 Mg\n0.144171 0.844675 0.110173 Mg\n0.154576 0.995527 0.366428 Mg\n0.654576 0.004473 0.133572 Mg\n0.355829 0.844675 0.610173 Mg\n0.345424 0.495527 0.633572 Mg\n0.345424 0.995527 0.866428 Mg\n0.355829 0.344675 0.889827 Mg\n0.855829 0.655325 0.610173 Mg\n0.845424 0.504473 0.866428 Mg\n0.577784 0.782756 0.740456 Si\n0.577784 0.282756 0.759544 Si\n0.201755 0.166042 0.034824 Si\n0.298245 0.666042 0.965176 Si\n0.922216 0.282756 0.259544 Si\n0.922216 0.782756 0.240456 Si\n0.077784 0.717244 0.740456 Si\n0.077784 0.217244 0.759544 Si\n0.798245 0.833958 0.965176 Si\n0.701755 0.333958 0.034824 Si\n0.422216 0.217244 0.259544 Si\n0.798245 0.333958 0.534824 Si\n0.298245 0.166042 0.534824 Si\n0.701755 0.833958 0.465176 Si\n0.422216 0.717244 0.240456 Si\n0.201755 0.666042 0.465176 Si\n0.196504 0.655933 0.553991 O\n0.678650 0.232881 0.206707 O\n0.681845 0.971415 0.923056 O\n0.929437 0.440409 0.298738 O\n0.540755 0.171170 0.827734 O\n0.178650 0.267119 0.206707 O\n0.681845 0.471415 0.576944 O\n0.181845 0.028585 0.576944 O\n0.040755 0.328830 0.827734 O\n0.929437 0.940409 0.201262 O\n0.070563 0.059591 0.798738 O\n0.318155 0.528585 0.423056 O\n0.959245 0.671170 0.172266 O\n0.070563 0.559591 0.701262 O\n0.821350 0.732881 0.793293 O\n0.459245 0.828830 0.172266 O\n0.892864 0.192096 0.058437 O\n0.696504 0.844067 0.553991 O\n0.196504 0.155933 0.946009 O\n0.303496 0.155933 0.446009 O\n0.892864 0.692096 0.441563 O\n0.107136 0.807904 0.941563 O\n0.607136 0.192096 0.558437 O\n0.821350 0.232881 0.706707 O\n0.607136 0.692096 0.941563 O\n0.959245 0.171170 0.327734 O\n0.678650 0.732881 0.293293 O\n0.803496 0.844067 0.053991 O\n0.321350 0.767119 0.793293 O\n0.570563 0.440409 0.798738 O\n0.181845 0.528585 0.923056 O\n0.803496 0.344067 0.446009 O\n0.696504 0.344067 0.946009 O\n0.429437 0.059591 0.298738 O\n0.459245 0.328830 0.327734 O\n0.040755 0.828830 0.672266 O\n0.321350 0.267119 0.706707 O\n0.318155 0.028585 0.076944 O\n0.392864 0.307904 0.058437 O\n0.392864 0.807904 0.441563 O\n0.429437 0.559591 0.201262 O\n0.178650 0.767119 0.293293 O\n0.818155 0.971415 0.423056 O\n0.818155 0.471415 0.076944 O\n0.540755 0.671170 0.672266 O\n0.107136 0.307904 0.558437 O\n0.570563 0.940409 0.701262 O\n0.303496 0.655933 0.053991 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.978484282043063,
"density_atomic": 0.08933700508179435,
"volume": 895.4855821140897,
"volume_molar": 6.740925280051982,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -600.1396906,
"energy_per_atom": -7.5017461325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.1636906,
"band_gap": 4.159700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.177000Z",
"spacegroup": 61
},
{
"id": "mp-755712",
"created_at": "2022-09-04T14:47:10.514726Z",
"structure_string": "Rb16 Fe4 O16\n1.0\n2.543408 6.285300 -0.011053\n-0.765084 -3.625122 9.262096\n10.915291 -6.556941 0.003931\nRb Fe O\n16 4 16\ndirect\n0.954912 0.025906 0.138518 Rb\n0.454901 0.025881 0.638487 Rb\n0.545139 0.974117 0.361620 Rb\n0.045236 0.974095 0.861611 Rb\n0.094459 0.426100 0.133807 Rb\n0.594419 0.426089 0.633809 Rb\n0.405487 0.573803 0.366090 Rb\n0.905541 0.573816 0.866077 Rb\n0.375214 0.850164 0.109993 Rb\n0.875220 0.850178 0.610014 Rb\n0.124968 0.149861 0.390131 Rb\n0.625041 0.149891 0.890121 Rb\n0.703509 0.629180 0.115877 Rb\n0.203474 0.629177 0.615861 Rb\n0.796726 0.370936 0.384019 Rb\n0.296724 0.370955 0.884012 Rb\n0.038653 0.247285 0.626392 Fe\n0.961161 0.752738 0.373574 Fe\n0.538726 0.247320 0.126430 Fe\n0.461310 0.752608 0.873669 Fe\n0.321649 0.122621 0.040009 O\n0.821533 0.122534 0.539952 O\n0.178286 0.877511 0.460006 O\n0.678291 0.877446 0.959958 O\n0.691604 0.373348 0.024269 O\n0.191550 0.373285 0.524266 O\n0.808313 0.626767 0.475732 O\n0.308359 0.626736 0.975747 O\n0.748837 0.194686 0.210870 O\n0.248648 0.194652 0.710819 O\n0.751105 0.805260 0.289104 O\n0.251167 0.805190 0.789104 O\n0.091415 0.697949 0.277653 O\n0.591377 0.697840 0.777656 O\n0.408616 0.302078 0.222369 O\n0.908428 0.301997 0.722375 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 3.8850043785568458,
"density_atomic": 0.04560495897257943,
"volume": 789.3878387577427,
"volume_molar": 13.205012997864749,
"formula_full": "Rb16 Fe4 O16",
"formula_reduced": "Rb4FeO4",
"formula_anonymous": "AB4C4",
"energy": -183.67422213000003,
"energy_per_atom": -5.102061725833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.65822213,
"band_gap": 0.5550000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.645000Z",
"spacegroup": 2
},
{
"id": "mp-971934",
"created_at": "2022-09-04T14:47:10.517412Z",
"structure_string": "Zn3 In1\n1.0\n-2.109865 2.109865 4.094772\n2.109865 -2.109865 4.094772\n2.109865 2.109865 -4.094772\nZn In\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"In"
],
"chemical_system": "In-Zn",
"density": 7.083913836960168,
"density_atomic": 0.05486064880982278,
"volume": 72.91200681687529,
"volume_molar": 10.977159203632562,
"formula_full": "Zn3 In1",
"formula_reduced": "Zn3In",
"formula_anonymous": "AB3",
"energy": -6.10736337,
"energy_per_atom": -1.5268408425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.10736337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.760000Z",
"spacegroup": 139
},
{
"id": "mp-18059",
"created_at": "2022-09-04T14:47:10.519660Z",
"structure_string": "Zr6 Mn6 Si12\n1.0\n-2.581614 3.946291 8.668014\n2.581614 -3.946291 8.668014\n2.581614 3.946291 -8.668014\nZr Mn Si\n6 6 12\ndirect\n0.353657 0.094700 0.258957 Zr\n0.646343 0.905300 0.741043 Zr\n0.164258 0.905300 0.258957 Zr\n0.835742 0.094700 0.741043 Zr\n0.641104 0.641104 0.000000 Zr\n0.358896 0.358896 0.000000 Zr\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.247838 0.500000 0.747838 Mn\n0.752162 0.500000 0.252162 Mn\n0.000000 0.755408 0.755408 Si\n0.000000 0.244592 0.244592 Si\n0.500000 0.245456 0.745456 Si\n0.500000 0.754544 0.254544 Si\n0.201975 0.201975 0.000000 Si\n0.798025 0.798025 0.000000 Si\n0.288366 0.788366 0.500000 Si\n0.711634 0.211634 0.500000 Si\n0.713538 0.363092 0.350445 Si\n0.286462 0.636908 0.649555 Si\n0.987353 0.636908 0.350445 Si\n0.012647 0.363092 0.649555 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Zr",
"density": 5.706990574787704,
"density_atomic": 0.06794401887094974,
"volume": 353.2319753646701,
"volume_molar": 8.863386152412067,
"formula_full": "Zr6 Mn6 Si12",
"formula_reduced": "ZrMnSi2",
"formula_anonymous": "ABC2",
"energy": -187.14995263,
"energy_per_atom": -7.797914692916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.00195263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5828726,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.668000Z",
"spacegroup": 71
},
{
"id": "mp-23183",
"created_at": "2022-09-04T14:47:10.527594Z",
"structure_string": "Nd2 Cl6\n1.0\n3.767897 -6.526190 0.000000\n3.767897 6.526190 0.000000\n0.000000 0.000000 4.259506\nNd Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 Nd\n0.333333 0.666667 0.250000 Nd\n0.608202 0.695059 0.750000 Cl\n0.913143 0.608202 0.250000 Cl\n0.391798 0.304941 0.250000 Cl\n0.086857 0.391798 0.750000 Cl\n0.304941 0.913143 0.750000 Cl\n0.695059 0.086857 0.250000 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nd",
"Cl"
],
"chemical_system": "Cl-Nd",
"density": 3.9729575707846405,
"density_atomic": 0.03818932842732629,
"volume": 209.48260494352184,
"volume_molar": 15.769171671767005,
"formula_full": "Nd2 Cl6",
"formula_reduced": "NdCl3",
"formula_anonymous": "AB3",
"energy": -42.61106162,
"energy_per_atom": -5.3263827025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.92706162,
"band_gap": 4.299799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.994000Z",
"spacegroup": 176
},
{
"id": "mp-1202229",
"created_at": "2022-09-04T14:47:10.531182Z",
"structure_string": "Sm20 Bi12\n1.0\n0.000000 0.000000 -8.435613\n0.000000 -9.749332 0.000000\n-12.383025 0.000000 0.000000\nSm Bi\n20 12\ndirect\n0.692883 0.942008 0.435048 Sm\n0.807117 0.557992 0.935048 Sm\n0.307117 0.442008 0.564952 Sm\n0.192883 0.057992 0.064952 Sm\n0.307117 0.057992 0.564952 Sm\n0.192883 0.442008 0.064952 Sm\n0.692883 0.557992 0.435048 Sm\n0.807117 0.942008 0.935048 Sm\n0.022693 0.750000 0.495480 Sm\n0.477307 0.750000 0.995480 Sm\n0.977307 0.250000 0.504520 Sm\n0.522693 0.250000 0.004520 Sm\n0.336342 0.750000 0.271060 Sm\n0.163658 0.750000 0.771060 Sm\n0.663658 0.250000 0.728940 Sm\n0.836342 0.250000 0.228940 Sm\n0.842871 0.750000 0.210083 Sm\n0.657129 0.750000 0.710083 Sm\n0.157129 0.250000 0.789917 Sm\n0.342871 0.250000 0.289917 Sm\n0.567147 0.993765 0.174789 Bi\n0.932853 0.506235 0.674789 Bi\n0.432853 0.493765 0.825211 Bi\n0.067147 0.006235 0.325211 Bi\n0.432853 0.006235 0.825211 Bi\n0.067147 0.493765 0.325211 Bi\n0.567147 0.506235 0.174789 Bi\n0.932853 0.993765 0.674789 Bi\n0.094491 0.750000 0.024455 Bi\n0.405509 0.750000 0.524455 Bi\n0.905509 0.250000 0.975545 Bi\n0.594491 0.250000 0.475545 Bi\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Sm",
"Bi"
],
"chemical_system": "Bi-Sm",
"density": 8.992357931694878,
"density_atomic": 0.03142184784073079,
"volume": 1018.3996868102637,
"volume_molar": 19.165457074722884,
"formula_full": "Sm20 Bi12",
"formula_reduced": "Sm5Bi3",
"formula_anonymous": "A3B5",
"energy": -164.31898427,
"energy_per_atom": -5.1349682584375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.31898427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081907,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.213000Z",
"spacegroup": 62
},
{
"id": "mp-2908",
"created_at": "2022-09-04T14:47:10.533996Z",
"structure_string": "Al4 Zn2 O8\n1.0\n0.000000 4.088968 4.088968\n4.088968 0.000000 4.088968\n4.088968 4.088968 0.000000\nAl Zn O\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.360532 0.360532 0.360532 O\n0.331595 0.889468 0.889468 O\n0.889468 0.889468 0.331595 O\n0.889468 0.331595 0.889468 O\n0.360532 0.360532 0.918405 O\n0.360532 0.918405 0.360532 O\n0.889468 0.889468 0.889468 O\n0.918405 0.360532 0.360532 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Zn",
"O"
],
"chemical_system": "Al-O-Zn",
"density": 4.453848933946698,
"density_atomic": 0.10238984948865022,
"volume": 136.7323037382908,
"volume_molar": 5.881579853936153,
"formula_full": "Al4 Zn2 O8",
"formula_reduced": "Al2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -99.38049538,
"energy_per_atom": -7.098606812857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.88449538,
"band_gap": 3.846,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002203,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.912000Z",
"spacegroup": 227
},
{
"id": "mp-1932798",
"created_at": "2022-09-04T14:47:10.540687Z",
"structure_string": "Ca1 Cr2 F12\n1.0\n9.636038 -0.005504 6.129062\n1.695319 4.448172 3.043027\n-0.007229 -0.031644 5.711345\nCa Cr F\n1 2 12\ndirect\n0.750000 0.500000 0.500000 Ca\n0.010181 0.988813 0.996014 Cr\n0.489819 0.011187 0.003986 Cr\n0.155867 0.125683 0.783097 F\n0.656889 0.125267 0.782637 F\n0.059184 0.788732 0.311818 F\n0.561840 0.782719 0.313170 F\n0.107371 0.684124 0.875396 F\n0.609073 0.683168 0.876906 F\n0.440816 0.211268 0.688182 F\n0.938160 0.217281 0.686830 F\n0.344133 0.874317 0.216903 F\n0.843111 0.874733 0.217363 F\n0.392629 0.315876 0.124604 F\n0.890927 0.316832 0.123094 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"F"
],
"chemical_system": "Ca-Cr-F",
"density": 2.514945356553311,
"density_atomic": 0.061061601969606284,
"volume": 245.6535615863194,
"volume_molar": 9.862402173787629,
"formula_full": "Ca1 Cr2 F12",
"formula_reduced": "CaCr2F12",
"formula_anonymous": "AB2C12",
"energy": -85.0676208,
"energy_per_atom": -5.67117472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.5256208,
"band_gap": 1.4544,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.437000Z",
"spacegroup": 2
},
{
"id": "mp-979044",
"created_at": "2022-09-04T14:47:10.547342Z",
"structure_string": "Tm2 Cu1 Au1\n1.0\n0.000000 3.487393 3.487393\n3.487393 0.000000 3.487393\n3.487393 3.487393 0.000000\nTm Cu Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"Au"
],
"chemical_system": "Au-Cu-Tm",
"density": 11.713703168154089,
"density_atomic": 0.04715495353002235,
"volume": 84.82671915800537,
"volume_molar": 12.770961074462427,
"formula_full": "Tm2 Cu1 Au1",
"formula_reduced": "Tm2CuAu",
"formula_anonymous": "ABC2",
"energy": -18.66617028,
"energy_per_atom": -4.66654257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.66617028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.466000Z",
"spacegroup": 225
}
]
}