HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10395",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10393",
"results": [
{
"id": "mp-1227934",
"created_at": "2022-09-04T14:40:12.219367Z",
"structure_string": "Ba4 Mg4 V8 Zn4 O32\n1.0\n-4.287829 6.326198 6.327730\n4.287829 -6.326198 6.327730\n4.287829 6.326198 -6.327730\nBa Mg V Zn O\n4 4 8 4 32\ndirect\n0.875197 0.125000 0.500227 Ba\n0.875226 0.625029 0.000227 Ba\n0.375197 0.374971 0.250197 Ba\n0.375226 0.875000 0.750197 Ba\n0.038209 0.456115 0.330619 Mg\n0.374504 0.292410 0.830619 Mg\n0.538209 0.707590 0.082094 Mg\n0.874504 0.543885 0.582094 Mg\n0.045063 0.000000 0.045063 V\n0.545063 0.000000 0.545063 V\n0.704517 0.500000 0.204517 V\n0.204517 0.500000 0.704517 V\n0.545748 0.420406 0.625767 V\n0.045748 0.919981 0.625342 V\n0.205361 0.579594 0.125342 V\n0.705361 0.080019 0.125767 V\n0.711339 0.793652 0.668443 Zn\n0.374791 0.957104 0.168443 Zn\n0.211339 0.042896 0.417686 Zn\n0.874791 0.206348 0.917686 Zn\n0.039065 0.008573 0.223693 O\n0.715120 0.184628 0.723693 O\n0.539065 0.815372 0.530492 O\n0.215120 0.991427 0.030492 O\n0.710001 0.683919 0.218705 O\n0.034786 0.508703 0.718704 O\n0.210001 0.491297 0.526083 O\n0.534786 0.316081 0.026083 O\n0.715415 0.406347 0.616445 O\n0.039061 0.905387 0.440533 O\n0.215415 0.098970 0.809068 O\n0.539061 0.598528 0.633674 O\n0.035146 0.401472 0.940533 O\n0.710098 0.901030 0.116445 O\n0.535146 0.094614 0.133674 O\n0.210098 0.593653 0.309068 O\n0.894508 0.793346 0.834204 O\n0.540858 0.939696 0.334204 O\n0.394508 0.060304 0.601162 O\n0.040858 0.206654 0.101162 O\n0.856520 0.440554 0.150593 O\n0.210039 0.294073 0.650593 O\n0.356520 0.705927 0.915966 O\n0.710039 0.559446 0.415966 O\n0.539696 0.475123 0.831510 O\n0.894326 0.975490 0.684508 O\n0.039696 0.708186 0.564572 O\n0.394326 0.209818 0.418836 O\n0.209018 0.790182 0.184508 O\n0.856387 0.291814 0.331510 O\n0.709018 0.024510 0.918836 O\n0.356387 0.524877 0.064572 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"V",
"Zn",
"O"
],
"chemical_system": "Ba-Mg-O-V-Zn",
"density": 4.420387352217177,
"density_atomic": 0.0757382340583792,
"volume": 686.5752898320586,
"volume_molar": 7.951255841743182,
"formula_full": "Ba4 Mg4 V8 Zn4 O32",
"formula_reduced": "BaMgV2ZnO8",
"formula_anonymous": "ABCD2E8",
"energy": -387.45709359,
"energy_per_atom": -7.451097953653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.87309359,
"band_gap": 3.1750000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.026000Z",
"spacegroup": 45
},
{
"id": "mp-1179271",
"created_at": "2022-09-04T14:40:10.990255Z",
"structure_string": "Ti4 Si8 C16 N8 Cl16\n1.0\n14.158201 0.000000 0.000000\n0.000000 7.114554 0.000000\n0.000000 5.237162 15.830574\nTi Si C N Cl\n4 8 16 8 16\ndirect\n0.431338 0.120031 0.073864 Ti\n0.068662 0.120031 0.573864 Ti\n0.568662 0.879969 0.926136 Ti\n0.931338 0.879969 0.426136 Ti\n0.153322 0.004899 0.129072 Si\n0.346678 0.004899 0.629072 Si\n0.846678 0.995101 0.870928 Si\n0.653322 0.995101 0.370928 Si\n0.261671 0.277362 0.972408 Si\n0.238329 0.277362 0.472408 Si\n0.738329 0.722638 0.027592 Si\n0.761671 0.722638 0.527592 Si\n0.191544 0.516730 0.919321 C\n0.308456 0.516730 0.419321 C\n0.808456 0.483270 0.080679 C\n0.691544 0.483270 0.580679 C\n0.183537 0.388720 0.880685 C\n0.316463 0.388720 0.380685 C\n0.816463 0.611280 0.119315 C\n0.683537 0.611280 0.619315 C\n0.155361 0.757667 0.210386 C\n0.344639 0.757667 0.710386 C\n0.844639 0.242333 0.789614 C\n0.655361 0.242333 0.289614 C\n0.172987 0.884938 0.247541 C\n0.327013 0.884938 0.747541 C\n0.827013 0.115062 0.752459 C\n0.672987 0.115062 0.252459 C\n0.239829 0.103132 0.063304 N\n0.260171 0.103132 0.563304 N\n0.760171 0.896868 0.936696 N\n0.739829 0.896868 0.436696 N\n0.382054 0.270417 0.965905 N\n0.117946 0.270417 0.465905 N\n0.617946 0.729583 0.034095 N\n0.882054 0.729583 0.534095 N\n0.410707 0.892101 0.957892 Cl\n0.089293 0.892101 0.457892 Cl\n0.589293 0.107899 0.042108 Cl\n0.910707 0.107899 0.542108 Cl\n0.438769 0.349998 0.135530 Cl\n0.061231 0.349998 0.635530 Cl\n0.561231 0.650002 0.864470 Cl\n0.938769 0.650002 0.364470 Cl\n0.409745 0.830325 0.175039 Cl\n0.090255 0.830325 0.675039 Cl\n0.590255 0.169675 0.824961 Cl\n0.909745 0.169675 0.324961 Cl\n0.023544 0.122290 0.095234 Cl\n0.476456 0.122290 0.595234 Cl\n0.976456 0.877710 0.904766 Cl\n0.523544 0.877710 0.404766 Cl\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Ti",
"Si",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Si-Ti",
"density": 1.3408679627462188,
"density_atomic": 0.032610009684589734,
"volume": 1594.6024089828238,
"volume_molar": 18.46715415986472,
"formula_full": "Ti4 Si8 C16 N8 Cl16",
"formula_reduced": "TiSi2C4(NCl2)2",
"formula_anonymous": "AB2C2D4E4",
"energy": -314.48633099,
"energy_per_atom": -6.0478140575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.77433099,
"band_gap": 0.4600000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2536449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.673000Z",
"spacegroup": 14
},
{
"id": "mp-770657",
"created_at": "2022-09-04T14:40:10.559799Z",
"structure_string": "Gd8 W8 O36\n1.0\n9.829599 0.000000 0.000000\n0.000000 7.717171 0.000000\n0.000000 2.891795 8.822668\nGd W O\n8 8 36\ndirect\n0.055955 0.773112 0.654363 Gd\n0.450011 0.711082 0.570923 Gd\n0.444045 0.773112 0.154363 Gd\n0.049989 0.711082 0.070923 Gd\n0.950011 0.288918 0.929077 Gd\n0.555955 0.226888 0.845637 Gd\n0.549989 0.288918 0.429077 Gd\n0.944045 0.226888 0.345637 Gd\n0.748523 0.929053 0.737242 W\n0.751477 0.929053 0.237242 W\n0.272485 0.425590 0.963908 W\n0.772485 0.574410 0.536092 W\n0.227515 0.425590 0.463908 W\n0.727515 0.574410 0.036092 W\n0.248523 0.070947 0.762758 W\n0.251477 0.070947 0.262758 W\n0.384043 0.994095 0.906293 O\n0.088653 0.943130 0.849343 O\n0.281682 0.895440 0.664383 O\n0.115957 0.994095 0.406293 O\n0.411347 0.943130 0.349343 O\n0.618504 0.772941 0.919763 O\n0.864848 0.731690 0.861004 O\n0.218318 0.895440 0.164383 O\n0.682088 0.741440 0.638998 O\n0.881496 0.772941 0.419763 O\n0.102953 0.558779 0.890788 O\n0.635152 0.731690 0.361004 O\n0.406154 0.504030 0.818075 O\n0.817912 0.741440 0.138998 O\n0.204483 0.596702 0.567024 O\n0.704483 0.403298 0.932976 O\n0.906154 0.495970 0.681925 O\n0.397047 0.558779 0.390788 O\n0.602953 0.441221 0.609212 O\n0.093846 0.504030 0.318075 O\n0.295517 0.596702 0.067024 O\n0.795517 0.403298 0.432976 O\n0.182088 0.258560 0.861002 O\n0.593846 0.495970 0.181925 O\n0.364848 0.268310 0.638996 O\n0.897047 0.441221 0.109212 O\n0.118504 0.227059 0.580237 O\n0.317912 0.258560 0.361002 O\n0.781682 0.104560 0.835617 O\n0.135152 0.268310 0.138996 O\n0.381496 0.227059 0.080237 O\n0.588653 0.056870 0.650657 O\n0.884043 0.005905 0.593707 O\n0.718318 0.104560 0.335617 O\n0.911347 0.056870 0.150657 O\n0.615957 0.005905 0.093707 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Gd",
"W",
"O"
],
"chemical_system": "Gd-O-W",
"density": 8.199494257644087,
"density_atomic": 0.07769793597700912,
"volume": 669.2584474237107,
"volume_molar": 7.7507087984704715,
"formula_full": "Gd8 W8 O36",
"formula_reduced": "Gd2W2O9",
"formula_anonymous": "A2B2C9",
"energy": -546.00817954,
"energy_per_atom": -10.500157298846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.77217954,
"band_gap": 2.8302,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.925000Z",
"spacegroup": 14
},
{
"id": "mp-680539",
"created_at": "2022-09-04T14:40:11.641484Z",
"structure_string": "K22 In12 Bi18\n1.0\n12.286482 0.000000 0.000000\n3.226188 13.177382 0.000000\n6.128470 1.768143 12.412730\nK In Bi\n22 12 18\ndirect\n0.450789 0.254465 0.709388 K\n0.549211 0.745535 0.290612 K\n0.700572 0.691607 0.513912 K\n0.203405 0.456045 0.193490 K\n0.796595 0.543955 0.806510 K\n0.939160 0.011359 0.381545 K\n0.940857 0.284758 0.220876 K\n0.957700 0.256343 0.714070 K\n0.609926 0.990203 0.072362 K\n0.390074 0.009797 0.927638 K\n0.593873 0.978594 0.591047 K\n0.299428 0.308393 0.486088 K\n0.375959 0.546840 0.809366 K\n0.410163 0.718946 0.070556 K\n0.060840 0.988641 0.618455 K\n0.624041 0.453160 0.190634 K\n0.059143 0.715242 0.779124 K\n0.406127 0.021406 0.408953 K\n0.000000 0.500000 0.000000 K\n0.589837 0.281054 0.929444 K\n0.042300 0.743657 0.285930 K\n0.000000 0.000000 0.000000 K\n0.707311 0.144741 0.204902 In\n0.122128 0.242655 0.888193 In\n0.292689 0.855259 0.795098 In\n0.628198 0.447382 0.459993 In\n0.208589 0.785570 0.452555 In\n0.791411 0.214430 0.547445 In\n0.066199 0.550644 0.537831 In\n0.263923 0.152785 0.206919 In\n0.736077 0.847215 0.793081 In\n0.371802 0.552618 0.540007 In\n0.877872 0.757345 0.111807 In\n0.933801 0.449356 0.462169 In\n0.634989 0.229512 0.419917 Bi\n0.154593 0.721584 0.000657 Bi\n0.456430 0.252588 0.214105 Bi\n0.273480 0.927500 0.237829 Bi\n0.693063 0.410392 0.654694 Bi\n0.266343 0.283704 0.997666 Bi\n0.306937 0.589608 0.345306 Bi\n0.365011 0.770488 0.580083 Bi\n0.066670 0.229100 0.424977 Bi\n0.156725 0.449262 0.720942 Bi\n0.726520 0.072500 0.762171 Bi\n0.843275 0.550738 0.279058 Bi\n0.933330 0.770900 0.575023 Bi\n0.758065 0.917974 0.272887 Bi\n0.543570 0.747412 0.785895 Bi\n0.241935 0.082026 0.727113 Bi\n0.845407 0.278416 0.999343 Bi\n0.733657 0.716296 0.002334 Bi\n",
"nsites": 52,
"nelements": 3,
"elements": [
"K",
"In",
"Bi"
],
"chemical_system": "Bi-In-K",
"density": 4.957346414961774,
"density_atomic": 0.025874939928745174,
"volume": 2009.6665013792665,
"volume_molar": 23.27402798454361,
"formula_full": "K22 In12 Bi18",
"formula_reduced": "K11(In2Bi3)3",
"formula_anonymous": "A6B9C11",
"energy": -144.67025927,
"energy_per_atom": -2.7821203705769233,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.67025927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.940000Z",
"spacegroup": 2
},
{
"id": "mp-697666",
"created_at": "2022-09-04T14:40:11.090000Z",
"structure_string": "H24 S4 N8 O16\n1.0\n5.544460 0.000000 0.000000\n0.000000 8.198955 0.000000\n0.000000 0.000000 9.217623\nH S N O\n24 4 8 16\ndirect\n0.267581 0.964798 0.433658 H\n0.232419 0.035202 0.933658 H\n0.767581 0.535202 0.566342 H\n0.732419 0.464798 0.066342 H\n0.042536 0.988712 0.311407 H\n0.457464 0.011288 0.811407 H\n0.542536 0.511288 0.688593 H\n0.957464 0.488712 0.188593 H\n0.319625 0.927453 0.250973 H\n0.180375 0.072547 0.750973 H\n0.819625 0.572547 0.749027 H\n0.680375 0.427453 0.249027 H\n0.266729 0.199624 0.198933 H\n0.233271 0.800376 0.698933 H\n0.766729 0.300376 0.801067 H\n0.733271 0.699624 0.301067 H\n0.205256 0.245360 0.375343 H\n0.294744 0.754640 0.875343 H\n0.705256 0.254640 0.624657 H\n0.794744 0.745360 0.124657 H\n0.487039 0.170423 0.322748 H\n0.012961 0.829577 0.822748 H\n0.987039 0.329577 0.677252 H\n0.512961 0.670423 0.177252 H\n0.247740 0.549390 0.426511 S\n0.252260 0.450610 0.926511 S\n0.747740 0.950610 0.573489 S\n0.752260 0.049390 0.073489 S\n0.227445 0.997538 0.327557 N\n0.272555 0.002462 0.827557 N\n0.727445 0.502462 0.672443 N\n0.772555 0.497538 0.172443 N\n0.301463 0.163342 0.306266 N\n0.198537 0.836658 0.806266 N\n0.801463 0.336658 0.693734 N\n0.698537 0.663342 0.193734 N\n0.490106 0.470192 0.410771 O\n0.009894 0.529808 0.910771 O\n0.990106 0.029808 0.589229 O\n0.509894 0.970192 0.089229 O\n0.237013 0.644178 0.563211 O\n0.262987 0.355822 0.063211 O\n0.737013 0.855822 0.436789 O\n0.762987 0.144178 0.936789 O\n0.198954 0.654330 0.297543 O\n0.301046 0.345670 0.797543 O\n0.698954 0.845670 0.702457 O\n0.801046 0.154330 0.202457 O\n0.060523 0.415385 0.432290 O\n0.439477 0.584615 0.932290 O\n0.560523 0.084615 0.567710 O\n0.939477 0.915385 0.067710 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 2.062664496049176,
"density_atomic": 0.12409853215143564,
"volume": 419.02187800694657,
"volume_molar": 4.852709097841116,
"formula_full": "H24 S4 N8 O16",
"formula_reduced": "H6S(NO2)2",
"formula_anonymous": "AB2C4D6",
"energy": -296.13028473,
"energy_per_atom": -5.694813167884616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.25028473,
"band_gap": 5.2248,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.832000Z",
"spacegroup": 19
},
{
"id": "mp-1204656",
"created_at": "2022-09-04T14:40:14.962002Z",
"structure_string": "Si8 H20 C4 N4 Cl16\n1.0\n12.313374 0.000000 0.000000\n0.000000 7.839587 0.000000\n0.000000 0.392848 10.634766\nSi H C N Cl\n8 20 4 4 16\ndirect\n0.695121 0.440005 0.202956 Si\n0.195121 0.559995 0.297044 Si\n0.304879 0.559995 0.797044 Si\n0.804879 0.440005 0.702956 Si\n0.546765 0.162127 0.305672 Si\n0.046765 0.837873 0.194328 Si\n0.453235 0.837873 0.694328 Si\n0.953235 0.162127 0.805672 Si\n0.726228 0.153102 0.041424 H\n0.226228 0.846898 0.458576 H\n0.273772 0.846898 0.958576 H\n0.773772 0.153102 0.541424 H\n0.591918 0.218542 0.992351 H\n0.091918 0.781458 0.507649 H\n0.408082 0.781458 0.007649 H\n0.908082 0.218542 0.492351 H\n0.612684 0.024390 0.082571 H\n0.112684 0.975610 0.417429 H\n0.387316 0.975610 0.917429 H\n0.887316 0.024390 0.582571 H\n0.671960 0.513270 0.326155 H\n0.171960 0.486730 0.173845 H\n0.328040 0.486730 0.673845 H\n0.828040 0.513270 0.826155 H\n0.538800 0.279074 0.410915 H\n0.038800 0.720926 0.089085 H\n0.461200 0.720926 0.589085 H\n0.961200 0.279074 0.910915 H\n0.640018 0.157247 0.068977 C\n0.140018 0.842753 0.431023 C\n0.359982 0.842753 0.931023 C\n0.859982 0.157247 0.568977 C\n0.626965 0.249772 0.187486 N\n0.126965 0.750228 0.312514 N\n0.373035 0.750228 0.812514 N\n0.873035 0.249772 0.687486 N\n0.860422 0.401758 0.185356 Cl\n0.360422 0.598242 0.314644 Cl\n0.139578 0.598242 0.814644 Cl\n0.639578 0.401758 0.685356 Cl\n0.653050 0.612406 0.060178 Cl\n0.153050 0.387594 0.439822 Cl\n0.346950 0.387594 0.939822 Cl\n0.846950 0.612406 0.560178 Cl\n0.610980 0.932512 0.372027 Cl\n0.110980 0.067488 0.127973 Cl\n0.389020 0.067488 0.627973 Cl\n0.889020 0.932512 0.872027 Cl\n0.394839 0.105109 0.238748 Cl\n0.894839 0.894891 0.261252 Cl\n0.605161 0.894891 0.761252 Cl\n0.105161 0.105109 0.738748 Cl\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si",
"density": 1.4819120184435648,
"density_atomic": 0.05065299746076332,
"volume": 1026.5927508096652,
"volume_molar": 11.88901163186809,
"formula_full": "Si8 H20 C4 N4 Cl16",
"formula_reduced": "Si2H5CNCl4",
"formula_anonymous": "ABC2D4E5",
"energy": -255.24890025,
"energy_per_atom": -4.908632697115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.98090025,
"band_gap": 5.026,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.558000Z",
"spacegroup": 14
},
{
"id": "mp-1020606",
"created_at": "2022-09-04T14:40:15.998842Z",
"structure_string": "Sr4 Be8 P8 O32\n1.0\n9.079055 0.000000 0.000000\n0.000000 8.077015 0.000000\n0.000000 0.022201 8.510744\nSr Be P O\n4 8 8 32\ndirect\n0.412649 0.744262 0.609088 Sr\n0.912649 0.255738 0.890912 Sr\n0.587351 0.255738 0.390912 Sr\n0.087351 0.744262 0.109088 Sr\n0.418745 0.571360 0.226446 Be\n0.918745 0.428640 0.273554 Be\n0.581255 0.428640 0.773554 Be\n0.081255 0.571360 0.726446 Be\n0.193116 0.073683 0.436554 Be\n0.693116 0.926317 0.063446 Be\n0.806884 0.926317 0.563446 Be\n0.306884 0.073683 0.936554 Be\n0.195539 0.436329 0.433175 P\n0.695539 0.563671 0.066825 P\n0.804461 0.563671 0.566825 P\n0.304461 0.436329 0.933175 P\n0.085725 0.937668 0.730956 P\n0.585725 0.062332 0.769044 P\n0.914275 0.062332 0.269044 P\n0.414275 0.937668 0.230956 P\n0.181933 0.561317 0.570614 O\n0.681933 0.438683 0.929386 O\n0.818067 0.438683 0.429386 O\n0.318067 0.561317 0.070614 O\n0.407106 0.759051 0.300319 O\n0.907106 0.240949 0.199681 O\n0.592894 0.240949 0.699681 O\n0.092894 0.759051 0.800319 O\n0.357059 0.452497 0.370991 O\n0.857059 0.547503 0.129009 O\n0.642941 0.547503 0.629009 O\n0.142941 0.452497 0.870991 O\n0.164080 0.260576 0.490039 O\n0.664080 0.739424 0.009961 O\n0.835920 0.739424 0.509961 O\n0.335920 0.260576 0.990039 O\n0.586966 0.509491 0.199132 O\n0.086966 0.490509 0.300868 O\n0.413034 0.490509 0.800868 O\n0.913034 0.509491 0.699132 O\n0.427332 0.005898 0.806571 O\n0.927332 0.994102 0.693429 O\n0.572668 0.994102 0.193429 O\n0.072668 0.005898 0.306571 O\n0.187268 0.944578 0.586156 O\n0.687268 0.055422 0.913844 O\n0.812732 0.055422 0.413844 O\n0.312732 0.944578 0.086156 O\n0.361687 0.055194 0.364508 O\n0.861687 0.944806 0.135492 O\n0.638313 0.944806 0.635492 O\n0.138313 0.055194 0.864508 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Sr",
"Be",
"P",
"O"
],
"chemical_system": "Be-O-P-Sr",
"density": 3.145831697625087,
"density_atomic": 0.08331904432168351,
"volume": 624.1070144688058,
"volume_molar": 7.227808250835587,
"formula_full": "Sr4 Be8 P8 O32",
"formula_reduced": "SrBe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -401.44691547,
"energy_per_atom": -7.720132989807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.46291547,
"band_gap": 5.7435,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.277000Z",
"spacegroup": 14
},
{
"id": "mp-772970",
"created_at": "2022-09-04T14:40:18.321853Z",
"structure_string": "Na12 Mn4 Si4 B4 O28\n1.0\n0.109655 0.000034 5.288854\n8.949653 0.000790 0.216797\n0.001139 12.945341 0.000058\nNa Mn Si B O\n12 4 4 4 28\ndirect\n0.767768 0.083151 0.125057 Na\n0.767761 0.083202 0.625043 Na\n0.232268 0.916821 0.374939 Na\n0.232266 0.916812 0.874970 Na\n0.254319 0.263058 0.005385 Na\n0.254342 0.263107 0.505382 Na\n0.254265 0.263143 0.244620 Na\n0.254263 0.263199 0.744623 Na\n0.745752 0.736822 0.255403 Na\n0.745652 0.736795 0.755399 Na\n0.745578 0.736894 0.494594 Na\n0.745683 0.736889 0.994625 Na\n0.783886 0.334553 0.874897 Mn\n0.216042 0.665513 0.624977 Mn\n0.783901 0.334523 0.374908 Mn\n0.216165 0.665524 0.125062 Mn\n0.721848 0.429389 0.125019 Si\n0.721738 0.429379 0.624980 Si\n0.278215 0.570624 0.374974 Si\n0.278150 0.570621 0.874996 Si\n0.723390 0.068374 0.374983 B\n0.723345 0.068374 0.874995 B\n0.276671 0.931611 0.125050 B\n0.276637 0.931618 0.625010 B\n0.314349 0.078107 0.125049 O\n0.314346 0.078169 0.625049 O\n0.685790 0.921850 0.374965 O\n0.685756 0.921850 0.875005 O\n0.959976 0.133789 0.375028 O\n0.959943 0.133785 0.875027 O\n0.040044 0.866213 0.125009 O\n0.040015 0.866238 0.624937 O\n0.531036 0.182556 0.374936 O\n0.530965 0.182544 0.874935 O\n0.469016 0.817420 0.125098 O\n0.468937 0.817424 0.625039 O\n0.415779 0.478595 0.125309 O\n0.415654 0.478583 0.625224 O\n0.584291 0.521459 0.374741 O\n0.584246 0.521424 0.874750 O\n0.110870 0.422630 0.375063 O\n0.110770 0.422604 0.875069 O\n0.889241 0.577373 0.124974 O\n0.889124 0.577365 0.624919 O\n0.786435 0.317841 0.025782 O\n0.786489 0.317845 0.525750 O\n0.787207 0.317651 0.224111 O\n0.787104 0.317664 0.724092 O\n0.212851 0.682379 0.275895 O\n0.212794 0.682328 0.775896 O\n0.213510 0.682150 0.474216 O\n0.213559 0.682167 0.974245 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Mn",
"Si",
"B",
"O"
],
"chemical_system": "B-Mn-Na-O-Si",
"density": 2.980315063114374,
"density_atomic": 0.0849063658993707,
"volume": 612.4393553909649,
"volume_molar": 7.092684625246261,
"formula_full": "Na12 Mn4 Si4 B4 O28",
"formula_reduced": "Na3MnSiBO7",
"formula_anonymous": "ABCD3E7",
"energy": -367.8644166,
"energy_per_atom": -7.074315703846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.9564166,
"band_gap": 0.7340000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.376000Z",
"spacegroup": 11
},
{
"id": "mp-1197994",
"created_at": "2022-09-04T14:39:38.519895Z",
"structure_string": "Ba4 S16 O32\n1.0\n9.391042 0.000000 0.000000\n0.000000 5.565168 0.000000\n0.000000 1.973567 19.795804\nBa S O\n4 16 32\ndirect\n0.103144 0.746478 0.862115 Ba\n0.603144 0.253522 0.637885 Ba\n0.896856 0.253522 0.137885 Ba\n0.396856 0.746478 0.362115 Ba\n0.548930 0.659738 0.881989 S\n0.048930 0.340262 0.618011 S\n0.451070 0.340262 0.118011 S\n0.951070 0.659738 0.381989 S\n0.623970 0.957614 0.927696 S\n0.123970 0.042386 0.572304 S\n0.376030 0.042386 0.072304 S\n0.876030 0.957614 0.427696 S\n0.691741 0.685664 0.784539 S\n0.191741 0.314336 0.715461 S\n0.308259 0.314336 0.215461 S\n0.808259 0.685664 0.284539 S\n0.784070 0.808084 0.999805 S\n0.284070 0.191916 0.500195 S\n0.215930 0.191916 0.000195 S\n0.715930 0.808084 0.499805 S\n0.832934 0.754333 0.806225 O\n0.332934 0.245667 0.693775 O\n0.167066 0.245667 0.193775 O\n0.667066 0.754333 0.306225 O\n0.679192 0.441267 0.764042 O\n0.179192 0.558733 0.735958 O\n0.320808 0.558733 0.235958 O\n0.820808 0.441267 0.264042 O\n0.616061 0.871221 0.740291 O\n0.116061 0.128779 0.759709 O\n0.383939 0.128779 0.259709 O\n0.883939 0.871221 0.240291 O\n0.893308 0.702561 0.960237 O\n0.393308 0.297439 0.539763 O\n0.106692 0.297439 0.039763 O\n0.606692 0.702561 0.460237 O\n0.818999 0.040323 0.024250 O\n0.318999 0.959677 0.475750 O\n0.181001 0.959677 0.975750 O\n0.681001 0.040323 0.524250 O\n0.714718 0.634482 0.049184 O\n0.214718 0.365518 0.450816 O\n0.285282 0.365518 0.950816 O\n0.785282 0.634482 0.549184 O\n0.026819 0.247149 0.870632 O\n0.526819 0.752851 0.629368 O\n0.973181 0.752851 0.129368 O\n0.473181 0.247149 0.370632 O\n0.405629 0.729620 0.854482 O\n0.905629 0.270380 0.645518 O\n0.594371 0.270380 0.145518 O\n0.094371 0.729620 0.354482 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"S",
"O"
],
"chemical_system": "Ba-O-S",
"density": 2.526849235284628,
"density_atomic": 0.0502618114164548,
"volume": 1034.5826888160293,
"volume_molar": 11.981543422902705,
"formula_full": "Ba4 S16 O32",
"formula_reduced": "Ba(SO2)4",
"formula_anonymous": "AB4C8",
"energy": -312.2937899,
"energy_per_atom": -6.00564980576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.3097899,
"band_gap": 0.1457,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.621000Z",
"spacegroup": 14
},
{
"id": "mp-1213700",
"created_at": "2022-09-04T14:39:41.160727Z",
"structure_string": "Cs2 Ca2 Ta12 Cl36\n1.0\n4.714808 -8.166286 0.000000\n4.714808 8.166286 0.000000\n0.000000 0.000000 17.581428\nCs Ca Ta Cl\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Ca\n0.333333 0.666667 0.250000 Ca\n0.841968 0.037861 0.568347 Ta\n0.158032 0.962139 0.431653 Ta\n0.962139 0.804106 0.568347 Ta\n0.841968 0.804106 0.931653 Ta\n0.037861 0.195894 0.431653 Ta\n0.158032 0.195894 0.068347 Ta\n0.195894 0.158032 0.568347 Ta\n0.962139 0.158032 0.931653 Ta\n0.804106 0.841968 0.431653 Ta\n0.037861 0.841968 0.068347 Ta\n0.195894 0.037861 0.931653 Ta\n0.804106 0.962139 0.068347 Ta\n0.641144 0.078200 0.656715 Cl\n0.358856 0.921800 0.343285 Cl\n0.921800 0.562944 0.656715 Cl\n0.641144 0.562944 0.843285 Cl\n0.078200 0.437056 0.343285 Cl\n0.358856 0.437056 0.156715 Cl\n0.437056 0.358856 0.656715 Cl\n0.921800 0.358856 0.843285 Cl\n0.562944 0.641144 0.343285 Cl\n0.078200 0.641144 0.156715 Cl\n0.437056 0.078200 0.843285 Cl\n0.562944 0.921800 0.156715 Cl\n0.043705 0.229598 0.659009 Cl\n0.956295 0.770402 0.340991 Cl\n0.770402 0.814107 0.659009 Cl\n0.043705 0.814107 0.840991 Cl\n0.229598 0.185893 0.340991 Cl\n0.956295 0.185893 0.159009 Cl\n0.185893 0.956295 0.659009 Cl\n0.770402 0.956295 0.840991 Cl\n0.814107 0.043705 0.340991 Cl\n0.229598 0.043705 0.159009 Cl\n0.185893 0.229598 0.840991 Cl\n0.814107 0.770402 0.159009 Cl\n0.273200 0.413355 0.500010 Cl\n0.726800 0.586645 0.499990 Cl\n0.586645 0.859846 0.500010 Cl\n0.273200 0.859846 0.999990 Cl\n0.413355 0.140154 0.499990 Cl\n0.726800 0.140154 0.000010 Cl\n0.140154 0.726800 0.500010 Cl\n0.586645 0.726800 0.999990 Cl\n0.859846 0.273200 0.499990 Cl\n0.413355 0.273200 0.000010 Cl\n0.140154 0.413355 0.999990 Cl\n0.859846 0.586645 0.000010 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cs",
"Ca",
"Ta",
"Cl"
],
"chemical_system": "Ca-Cl-Cs-Ta",
"density": 4.653005405808172,
"density_atomic": 0.03840878808044982,
"volume": 1353.8568280541022,
"volume_molar": 15.679069975824845,
"formula_full": "Cs2 Ca2 Ta12 Cl36",
"formula_reduced": "CsCaTa6Cl18",
"formula_anonymous": "ABC6D18",
"energy": -313.54436116,
"energy_per_atom": -6.029699253076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.44036116,
"band_gap": 0.1615999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.014494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.798000Z",
"spacegroup": 163
},
{
"id": "mp-23568",
"created_at": "2022-09-04T14:39:39.238073Z",
"structure_string": "Xe4 N8 O8 F32\n1.0\n6.020408 0.000000 0.000000\n0.000000 9.089710 0.000000\n0.000000 0.000000 13.320527\nXe N O F\n4 8 8 32\ndirect\n0.250000 0.287311 0.374295 Xe\n0.750000 0.712689 0.625705 Xe\n0.250000 0.787311 0.125705 Xe\n0.750000 0.212689 0.874295 Xe\n0.750000 0.079456 0.531795 N\n0.750000 0.493600 0.218149 N\n0.250000 0.506400 0.781851 N\n0.750000 0.993600 0.281851 N\n0.250000 0.420544 0.031795 N\n0.750000 0.579456 0.968205 N\n0.250000 0.006400 0.718149 N\n0.250000 0.920544 0.468205 N\n0.250000 0.441160 0.711904 O\n0.750000 0.558840 0.288096 O\n0.250000 0.941160 0.788096 O\n0.750000 0.687580 0.930120 O\n0.250000 0.312420 0.069880 O\n0.750000 0.187580 0.569880 O\n0.750000 0.058840 0.211904 O\n0.250000 0.812420 0.430120 O\n0.533869 0.374345 0.434265 F\n0.033869 0.125655 0.934265 F\n0.966131 0.374345 0.434265 F\n0.466131 0.625655 0.565735 F\n0.526156 0.418926 0.886049 F\n0.026156 0.581074 0.113951 F\n0.973844 0.918926 0.613951 F\n0.533869 0.874345 0.065735 F\n0.473844 0.581074 0.113951 F\n0.973844 0.418926 0.886049 F\n0.026156 0.081074 0.386049 F\n0.526156 0.918926 0.613951 F\n0.532211 0.214335 0.748952 F\n0.032211 0.785665 0.251048 F\n0.967789 0.714335 0.751048 F\n0.467789 0.285665 0.248952 F\n0.467789 0.785665 0.251048 F\n0.967789 0.214335 0.748952 F\n0.032211 0.285665 0.248952 F\n0.532211 0.714335 0.751048 F\n0.966131 0.874345 0.065735 F\n0.466131 0.125655 0.934265 F\n0.250000 0.503223 0.330878 F\n0.750000 0.496777 0.669122 F\n0.250000 0.003223 0.169122 F\n0.750000 0.996777 0.830878 F\n0.250000 0.227814 0.526288 F\n0.750000 0.772186 0.473712 F\n0.250000 0.727814 0.973712 F\n0.750000 0.272186 0.026288 F\n0.473844 0.081074 0.386049 F\n0.033869 0.625655 0.565735 F\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Xe",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-Xe",
"density": 3.1280663118904193,
"density_atomic": 0.07133554517995888,
"volume": 728.949359941374,
"volume_molar": 8.441991639382422,
"formula_full": "Xe4 N8 O8 F32",
"formula_reduced": "XeN2(OF4)2",
"formula_anonymous": "AB2C2D8",
"energy": -210.30797565,
"energy_per_atom": -4.044384147115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.02797565,
"band_gap": 2.1057,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0088516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.243000Z",
"spacegroup": 62
},
{
"id": "mp-758766",
"created_at": "2022-09-04T14:39:40.773957Z",
"structure_string": "Li12 Fe4 Si8 O28\n1.0\n5.027025 0.000000 0.000000\n0.000000 8.964151 0.000000\n0.000000 0.000000 12.488058\nLi Fe Si O\n12 4 8 28\ndirect\n0.033762 0.338001 0.090967 Li\n0.033762 0.338001 0.409033 Li\n0.030963 0.015127 0.250000 Li\n0.469037 0.515127 0.250000 Li\n0.466238 0.838001 0.090967 Li\n0.466238 0.838001 0.409033 Li\n0.533762 0.161999 0.590967 Li\n0.533762 0.161999 0.909033 Li\n0.530963 0.484873 0.750000 Li\n0.969037 0.984873 0.750000 Li\n0.966238 0.661999 0.909033 Li\n0.966238 0.661999 0.590967 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.008739 0.317872 0.631281 Si\n0.008739 0.317872 0.868719 Si\n0.491261 0.817872 0.631281 Si\n0.491261 0.817872 0.868719 Si\n0.508739 0.182128 0.131281 Si\n0.508739 0.182128 0.368719 Si\n0.991261 0.682128 0.131281 Si\n0.991261 0.682128 0.368719 Si\n0.069307 0.860040 0.128749 O\n0.069307 0.860040 0.371251 O\n0.090163 0.612072 0.250000 O\n0.166467 0.600591 0.038227 O\n0.166467 0.600591 0.461773 O\n0.173801 0.852636 0.616446 O\n0.173801 0.852636 0.883554 O\n0.326199 0.352636 0.616446 O\n0.326199 0.352636 0.883554 O\n0.333533 0.100591 0.038227 O\n0.333533 0.100591 0.461773 O\n0.409837 0.112072 0.250000 O\n0.430693 0.360040 0.128749 O\n0.430693 0.360040 0.371251 O\n0.569307 0.639960 0.628749 O\n0.569307 0.639960 0.871251 O\n0.590163 0.887928 0.750000 O\n0.666467 0.899409 0.538227 O\n0.666467 0.899409 0.961773 O\n0.673801 0.647364 0.116446 O\n0.673801 0.647364 0.383554 O\n0.826199 0.147364 0.383554 O\n0.826199 0.147364 0.116446 O\n0.833533 0.399409 0.538227 O\n0.833533 0.399409 0.961773 O\n0.909837 0.387928 0.750000 O\n0.930693 0.139960 0.628749 O\n0.930693 0.139960 0.871251 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8897955643009063,
"density_atomic": 0.0924034588237253,
"volume": 562.7494972801667,
"volume_molar": 6.517224394693078,
"formula_full": "Li12 Fe4 Si8 O28",
"formula_reduced": "Li3FeSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -376.01377263,
"energy_per_atom": -7.231034089038461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.75377263,
"band_gap": 2.1389,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9983238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.207000Z",
"spacegroup": 62
}
]
}