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=nelements&page=12161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12159",
"results": [
{
"id": "mp-1263007",
"created_at": "2022-09-04T14:46:34.364571Z",
"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n9.267055 -0.288962 3.278185\n0.326519 8.556622 5.111388\n0.473272 1.251206 9.570089\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.405224 0.167203 0.351995 Ca\n0.487797 0.705965 0.162477 Ca\n0.512203 0.294035 0.837523 Ca\n0.594776 0.832797 0.648005 Ca\n0.208011 0.999182 0.274978 Mn\n0.791989 0.000818 0.725022 Mn\n0.105007 0.788719 0.163783 Fe\n0.894993 0.211281 0.836217 Fe\n0.978833 0.205164 0.390322 Si\n0.203458 0.200250 0.872084 Si\n0.181278 0.557951 0.507973 Si\n0.229230 0.760833 0.805076 Si\n0.770770 0.239167 0.194924 Si\n0.818722 0.442049 0.492027 Si\n0.796542 0.799750 0.127916 Si\n0.021167 0.794836 0.609678 Si\n0.093610 0.444926 0.386965 H\n0.502061 0.987415 0.199645 H\n0.375252 0.396349 0.586872 H\n0.259588 0.579010 0.897943 H\n0.854554 0.657051 0.995049 H\n0.145446 0.342949 0.004951 H\n0.740412 0.420990 0.102057 H\n0.624749 0.603651 0.413128 H\n0.497939 0.012585 0.800355 H\n0.906390 0.555074 0.613035 H\n0.804495 0.199893 0.044903 O\n0.954447 0.389690 0.365850 O\n0.151034 0.162434 0.350906 O\n0.927172 0.227179 0.234213 O\n0.854448 0.463260 0.636036 O\n0.372101 0.190633 0.767156 O\n0.109268 0.315232 0.721741 O\n0.105644 0.026400 0.066121 O\n0.351384 0.520648 0.510150 O\n0.361307 0.890927 0.615879 O\n0.230052 0.307580 0.944011 O\n0.417562 0.489027 0.097988 O\n0.233762 0.773367 0.303517 O\n0.461050 0.439388 0.242460 O\n0.433823 0.080346 0.162777 O\n0.566177 0.919654 0.837223 O\n0.538950 0.560612 0.757540 O\n0.766238 0.226633 0.696483 O\n0.582438 0.510973 0.902012 O\n0.769948 0.692420 0.055989 O\n0.638693 0.109073 0.384121 O\n0.648616 0.479352 0.489850 O\n0.894356 0.973600 0.933879 O\n0.890732 0.684768 0.278259 O\n0.627899 0.809367 0.232844 O\n0.145552 0.536740 0.363964 O\n0.072828 0.772821 0.765787 O\n0.848966 0.837566 0.649094 O\n0.045553 0.610310 0.634150 O\n0.195505 0.800107 0.955097 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Ca-Fe-H-Mn-O-Si",
"density": 2.647326539416719,
"density_atomic": 0.08141208898957586,
"volume": 687.8585317614235,
"volume_molar": 7.3971087522039705,
"formula_full": "Ca4 Mn2 Fe2 Si8 H10 O30",
"formula_reduced": "Ca2MnFeSi4(HO3)5",
"formula_anonymous": "ABC2D4E5F15",
"energy": -391.02240046,
"energy_per_atom": -6.982542865357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.56440046,
"band_gap": 1.1626,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0005552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.397000Z",
"spacegroup": 2
},
{
"id": "mp-1212649",
"created_at": "2022-09-04T14:46:38.196687Z",
"structure_string": "K8 Tm2 P16 H36 N16 O32\n1.0\n5.596810 9.567562 0.000000\n-5.596810 9.567562 0.000000\n0.000000 1.545258 19.141279\nK Tm P H N O\n8 2 16 36 16 32\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.374254 0.625746 0.250000 K\n0.625746 0.374254 0.750000 K\n0.436199 0.195324 0.293161 K\n0.563801 0.804676 0.706839 K\n0.804676 0.563801 0.206839 K\n0.195324 0.436199 0.793161 K\n0.759986 0.240014 0.250000 Tm\n0.240014 0.759986 0.750000 Tm\n0.892153 0.028173 0.107032 P\n0.107847 0.971827 0.892968 P\n0.971827 0.107847 0.392968 P\n0.028173 0.892153 0.607032 P\n0.589894 0.203997 0.113328 P\n0.410106 0.796003 0.886672 P\n0.796003 0.410106 0.386672 P\n0.203997 0.589894 0.613328 P\n0.712240 0.069040 0.404808 P\n0.287760 0.930960 0.595192 P\n0.930960 0.287760 0.095192 P\n0.069040 0.712240 0.904809 P\n0.533258 0.389229 0.398527 P\n0.466742 0.610771 0.601473 P\n0.610771 0.466742 0.101473 P\n0.389229 0.533258 0.898527 P\n0.239263 0.057366 0.053426 H\n0.760737 0.942634 0.946574 H\n0.942634 0.760737 0.446574 H\n0.057366 0.239263 0.553426 H\n0.682994 0.909783 0.585494 H\n0.317006 0.090217 0.414506 H\n0.090217 0.317006 0.914506 H\n0.909783 0.682994 0.085494 H\n0.611260 0.775345 0.095268 H\n0.388740 0.224655 0.904732 H\n0.224655 0.388740 0.404732 H\n0.775345 0.611260 0.595268 H\n0.422322 0.022041 0.185909 H\n0.577678 0.977959 0.814091 H\n0.977959 0.577678 0.314091 H\n0.022041 0.422322 0.685909 H\n0.263484 0.799589 0.115064 H\n0.736516 0.200411 0.884936 H\n0.200411 0.736516 0.384936 H\n0.799589 0.263484 0.615064 H\n0.490344 0.777774 0.302926 H\n0.509656 0.222226 0.697074 H\n0.222226 0.509656 0.197074 H\n0.777774 0.490344 0.802926 H\n0.581475 0.778371 0.435402 H\n0.418525 0.221629 0.564598 H\n0.221629 0.418525 0.064598 H\n0.778371 0.581475 0.935402 H\n0.188964 0.975874 0.239443 H\n0.811036 0.024126 0.760557 H\n0.024126 0.811036 0.260557 H\n0.975874 0.188964 0.739443 H\n0.713872 0.888205 0.235571 H\n0.286128 0.111795 0.764429 H\n0.111795 0.286128 0.264429 H\n0.888205 0.713872 0.735571 H\n0.865442 0.048556 0.421093 N\n0.134558 0.951444 0.578907 N\n0.951444 0.134558 0.078907 N\n0.048556 0.865442 0.921093 N\n0.738530 0.101815 0.072594 N\n0.261470 0.898185 0.927406 N\n0.898185 0.261470 0.427406 N\n0.101815 0.738530 0.572594 N\n0.567857 0.353502 0.079064 N\n0.432143 0.646498 0.920936 N\n0.646498 0.432143 0.420936 N\n0.353502 0.567857 0.579064 N\n0.590285 0.226080 0.425926 N\n0.409715 0.773920 0.574074 N\n0.773920 0.409715 0.074074 N\n0.226080 0.590285 0.925926 N\n0.882914 0.048117 0.186079 O\n0.117086 0.951883 0.813921 O\n0.951883 0.117086 0.313921 O\n0.048117 0.882914 0.686079 O\n0.536389 0.380678 0.318253 O\n0.463611 0.619322 0.681747 O\n0.619322 0.463611 0.181747 O\n0.380678 0.536389 0.818253 O\n0.600241 0.210397 0.192559 O\n0.399759 0.789603 0.807441 O\n0.789603 0.399759 0.307441 O\n0.210397 0.600241 0.692559 O\n0.705473 0.083085 0.324713 O\n0.294527 0.916915 0.675287 O\n0.916915 0.294527 0.175287 O\n0.083085 0.705473 0.824713 O\n0.883788 0.979694 0.582658 O\n0.116212 0.020306 0.417342 O\n0.020306 0.116212 0.917342 O\n0.979694 0.883788 0.082658 O\n0.688516 0.960429 0.443561 O\n0.311484 0.039571 0.556439 O\n0.039571 0.311484 0.056439 O\n0.960429 0.688516 0.943561 O\n0.481942 0.167367 0.095282 O\n0.518058 0.832633 0.904718 O\n0.832633 0.518058 0.404718 O\n0.167367 0.481942 0.595282 O\n0.516820 0.608137 0.069897 O\n0.483180 0.391863 0.930103 O\n0.391863 0.483180 0.430103 O\n0.608137 0.516820 0.569897 O\n",
"nsites": 110,
"nelements": 6,
"elements": [
"K",
"Tm",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-K-N-O-P-Tm",
"density": 1.5541493215130353,
"density_atomic": 0.05365990345899232,
"volume": 2049.947780544622,
"volume_molar": 11.22279462280846,
"formula_full": "K8 Tm2 P16 H36 N16 O32",
"formula_reduced": "K4TmP8H18(NO2)8",
"formula_anonymous": "AB4C8D8E16F18",
"energy": -550.5118694600001,
"energy_per_atom": -5.004653358727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.52786946,
"band_gap": 0.1519999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0072355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.830000Z",
"spacegroup": 15
},
{
"id": "mp-1205066",
"created_at": "2022-09-04T14:46:38.886774Z",
"structure_string": "K4 Fe4 H16 C8 Cl4 O26\n1.0\n-7.705370 0.000000 -4.485319\n7.705370 0.000000 -4.485319\n0.000000 -12.311407 4.485319\nK Fe H C Cl O\n4 4 16 8 4 26\ndirect\n0.065003 0.131822 0.822818 K\n0.309004 0.242185 0.177182 K\n0.381822 0.815003 0.322818 K\n0.492185 0.059004 0.677182 K\n0.140193 0.503427 0.611913 Fe\n0.891514 0.528280 0.388087 Fe\n0.753427 0.890193 0.111913 Fe\n0.778280 0.641514 0.888087 Fe\n0.132989 0.068984 0.595335 H\n0.473649 0.537653 0.404665 H\n0.318984 0.882988 0.095335 H\n0.787653 0.223649 0.904665 H\n0.071955 0.876717 0.605592 H\n0.271126 0.466363 0.394408 H\n0.126717 0.821955 0.105592 H\n0.716363 0.021126 0.894408 H\n0.054557 0.297815 0.061602 H\n0.236213 0.992955 0.938398 H\n0.547815 0.804557 0.561602 H\n0.242955 0.986213 0.438398 H\n0.131285 0.462602 0.019489 H\n0.443113 0.111796 0.980511 H\n0.712602 0.881285 0.519489 H\n0.361796 0.193113 0.480511 H\n0.518716 0.650663 0.726022 C\n0.924641 0.792694 0.273978 C\n0.900663 0.268716 0.226022 C\n0.042694 0.674641 0.773978 C\n0.409478 0.507212 0.778851 C\n0.728361 0.630627 0.221149 C\n0.757212 0.159478 0.278851 C\n0.880627 0.478361 0.721149 C\n0.103927 0.243072 0.497343 Cl\n0.745729 0.606584 0.502657 Cl\n0.493072 0.853927 0.997343 Cl\n0.856584 0.495729 0.002657 Cl\n0.091277 0.591277 0.500000 O\n0.841277 0.841277 0.000000 O\n0.239116 0.428521 0.745844 O\n0.682677 0.493273 0.254156 O\n0.678521 0.989116 0.245844 O\n0.743273 0.432677 0.754156 O\n0.427542 0.672035 0.649893 O\n0.022142 0.777649 0.350107 O\n0.922035 0.177542 0.149893 O\n0.027649 0.772142 0.850107 O\n0.688239 0.734058 0.761721 O\n0.972337 0.926518 0.238279 O\n0.984058 0.438239 0.261721 O\n0.176518 0.722337 0.738279 O\n0.498450 0.477365 0.849601 O\n0.627764 0.648849 0.150399 O\n0.727365 0.248450 0.349601 O\n0.898849 0.377764 0.650399 O\n0.148911 0.005449 0.646552 O\n0.358897 0.502360 0.353448 O\n0.255449 0.898911 0.146552 O\n0.752360 0.108897 0.853448 O\n0.146505 0.363373 0.026962 O\n0.336411 0.119542 0.973038 O\n0.613373 0.896505 0.526962 O\n0.369542 0.086411 0.473038 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"K",
"Fe",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-K-O",
"density": 2.048442607660293,
"density_atomic": 0.07285630999389335,
"volume": 850.9901202132896,
"volume_molar": 8.265777885957663,
"formula_full": "K4 Fe4 H16 C8 Cl4 O26",
"formula_reduced": "K2Fe2H8C4Cl2O13",
"formula_anonymous": "A2B2C2D4E8F13",
"energy": -396.36050954,
"energy_per_atom": -6.392911444193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.01850954,
"band_gap": 2.2251000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0464809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.987000Z",
"spacegroup": 43
},
{
"id": "mp-1201269",
"created_at": "2022-09-04T14:46:31.335059Z",
"structure_string": "Ca2 Ce2 Al4 Fe2 Si6 O26\n1.0\n5.771211 0.000000 0.000000\n0.000000 8.971816 0.000000\n0.000000 4.349302 9.269905\nCa Ce Al Fe Si O\n2 2 4 2 6 26\ndirect\n0.750000 0.617613 0.148544 Ca\n0.250000 0.382387 0.851456 Ca\n0.750000 0.195750 0.436504 Ce\n0.250000 0.804250 0.563496 Ce\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.250000 0.069807 0.224816 Fe\n0.750000 0.930193 0.775184 Fe\n0.750000 0.293867 0.044312 Si\n0.250000 0.706133 0.955688 Si\n0.250000 0.413864 0.268250 Si\n0.750000 0.586136 0.731750 Si\n0.750000 0.863175 0.326671 Si\n0.250000 0.136825 0.673329 Si\n0.510085 0.201963 0.031559 O\n0.010085 0.798037 0.968441 O\n0.489915 0.798037 0.968441 O\n0.989915 0.201963 0.031559 O\n0.525568 0.944764 0.373319 O\n0.025568 0.055236 0.626681 O\n0.474432 0.055236 0.626681 O\n0.974432 0.944764 0.373319 O\n0.483443 0.464692 0.331139 O\n0.983443 0.535308 0.668861 O\n0.516557 0.535308 0.668861 O\n0.016557 0.464692 0.331139 O\n0.250000 0.933203 0.119668 O\n0.750000 0.066797 0.880332 O\n0.750000 0.899752 0.153256 O\n0.250000 0.100248 0.846744 O\n0.750000 0.660260 0.411720 O\n0.250000 0.339740 0.588280 O\n0.750000 0.323121 0.190574 O\n0.250000 0.676879 0.809426 O\n0.250000 0.217250 0.321056 O\n0.750000 0.782750 0.678944 O\n0.250000 0.516290 0.090174 O\n0.750000 0.483710 0.909826 O\n0.250000 0.650047 0.448415 O\n0.750000 0.349953 0.551585 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Ca",
"Ce",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Ce-Fe-O-Si",
"density": 4.028715279461168,
"density_atomic": 0.08750375620254389,
"volume": 479.97939543055855,
"volume_molar": 6.882151145672677,
"formula_full": "Ca2 Ce2 Al4 Fe2 Si6 O26",
"formula_reduced": "CaCeAl2FeSi3O13",
"formula_anonymous": "ABCD2E3F13",
"energy": -345.40249527000003,
"energy_per_atom": -8.223868935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.02849527,
"band_gap": 0.4086999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998425,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.724000Z",
"spacegroup": 11
},
{
"id": "mp-1218697",
"created_at": "2022-09-04T14:46:31.428330Z",
"structure_string": "Sr12 Ca2 Y4 Ga6 Cu12 O42\n1.0\n-2.760703 8.084469 11.621947\n2.760703 -8.084469 11.621947\n2.760703 8.084469 -11.621947\nSr Ca Y Ga Cu O\n12 2 4 6 12 42\ndirect\n0.817105 0.136409 0.650945 Sr\n0.484191 0.136428 0.318047 Sr\n0.149673 0.135619 0.984862 Sr\n0.849243 0.864381 0.014055 Sr\n0.514536 0.863591 0.680697 Sr\n0.181620 0.863572 0.347763 Sr\n0.014536 0.333839 0.650945 Sr\n0.681620 0.333856 0.318047 Sr\n0.349243 0.335188 0.984862 Sr\n0.649673 0.664812 0.014055 Sr\n0.317105 0.666161 0.680697 Sr\n0.984191 0.666144 0.347763 Sr\n0.000020 0.000000 0.000020 Ca\n0.500020 0.500000 0.000020 Ca\n0.664967 0.000000 0.664967 Y\n0.335047 0.000000 0.335047 Y\n0.164967 0.500000 0.664967 Y\n0.835047 0.500000 0.335047 Y\n0.068720 0.318194 0.886914 Ga\n0.735453 0.318440 0.553894 Ga\n0.401880 0.318022 0.219902 Ga\n0.235453 0.681560 0.417013 Ga\n0.901880 0.681978 0.083857 Ga\n0.568720 0.681806 0.750526 Ga\n0.573938 0.074173 0.500385 Cu\n0.239946 0.074084 0.166375 Cu\n0.907825 0.074129 0.834299 Cu\n0.092291 0.925916 0.165862 Cu\n0.760170 0.925871 0.833696 Cu\n0.426212 0.925827 0.499766 Cu\n0.926212 0.426446 0.500385 Cu\n0.592291 0.426429 0.166375 Cu\n0.260170 0.426474 0.834299 Cu\n0.739946 0.573571 0.165862 Cu\n0.407825 0.573526 0.833696 Cu\n0.073938 0.573554 0.499766 Cu\n0.652083 0.310532 0.828851 O\n0.315045 0.315301 0.500236 O\n0.981682 0.323812 0.171705 O\n0.184935 0.684699 0.999744 O\n0.847894 0.676188 0.657870 O\n0.518319 0.689468 0.341552 O\n0.018319 0.676767 0.828851 O\n0.684935 0.685191 0.500236 O\n0.347894 0.690024 0.171705 O\n0.481682 0.309976 0.657870 O\n0.152083 0.323233 0.341552 O\n0.815045 0.314809 0.999744 O\n0.477799 0.819516 0.171590 O\n0.147599 0.807537 0.829505 O\n0.811072 0.811891 0.500553 O\n0.021968 0.192463 0.340062 O\n0.688663 0.188109 0.999181 O\n0.352075 0.180484 0.658284 O\n0.188663 0.189481 0.500553 O\n0.852075 0.193791 0.171590 O\n0.521968 0.181905 0.829505 O\n0.647599 0.818095 0.340062 O\n0.311072 0.810519 0.999181 O\n0.977799 0.806209 0.658284 O\n0.848283 0.720025 0.216089 O\n0.514771 0.720030 0.882607 O\n0.181673 0.720766 0.549925 O\n0.829159 0.279234 0.460907 O\n0.496065 0.279975 0.128259 O\n0.162577 0.279970 0.794742 O\n0.996065 0.867806 0.216089 O\n0.662577 0.867835 0.882607 O\n0.329159 0.868252 0.549925 O\n0.681673 0.131748 0.460907 O\n0.348283 0.132194 0.128259 O\n0.014771 0.132165 0.794742 O\n0.784071 0.633636 0.917708 O\n0.450864 0.632796 0.583659 O\n0.117564 0.632849 0.250413 O\n0.950864 0.367204 0.818068 O\n0.617564 0.367151 0.484715 O\n0.284071 0.366364 0.150435 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Y",
"Ga",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-Ga-O-Sr-Y",
"density": 5.345599816124309,
"density_atomic": 0.07517692083737092,
"volume": 1037.5524713061368,
"volume_molar": 8.010624394988998,
"formula_full": "Sr12 Ca2 Y4 Ga6 Cu12 O42",
"formula_reduced": "Sr6CaY2Ga3(Cu2O7)3",
"formula_anonymous": "AB2C3D6E6F21",
"energy": -514.72856056,
"energy_per_atom": -6.59908410974359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.87456056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0977664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.761000Z",
"spacegroup": 46
},
{
"id": "mp-738697",
"created_at": "2022-09-04T14:46:31.372276Z",
"structure_string": "Al6 P8 H36 C6 N6 O32\n1.0\n-8.475332 0.000000 0.000000\n0.927503 11.381737 0.000000\n-0.117075 -3.505150 -11.077570\nAl P H C N O\n6 8 36 6 6 32\ndirect\n0.851560 0.652718 0.574534 Al\n0.148440 0.347282 0.425466 Al\n0.680223 0.949296 0.867457 Al\n0.319777 0.050704 0.132543 Al\n0.261310 0.711678 0.783865 Al\n0.738690 0.288322 0.216135 Al\n0.476186 0.806907 0.019629 P\n0.523814 0.193093 0.980371 P\n0.022535 0.894423 0.760416 P\n0.977465 0.105577 0.239584 P\n0.021963 0.472012 0.685669 P\n0.978037 0.527988 0.314331 P\n0.525890 0.767927 0.619551 P\n0.474110 0.232073 0.380449 P\n0.891179 0.838004 0.178600 H\n0.108821 0.161996 0.821400 H\n0.750802 0.722827 0.122813 H\n0.249198 0.277173 0.877187 H\n0.923890 0.694129 0.185641 H\n0.076110 0.305871 0.814359 H\n0.436265 0.697637 0.209051 H\n0.563735 0.302363 0.790949 H\n0.266239 0.632793 0.255574 H\n0.733761 0.367207 0.744426 H\n0.414836 0.703426 0.357654 H\n0.585164 0.296574 0.642346 H\n0.343345 0.074652 0.531868 H\n0.656655 0.925348 0.468132 H\n0.219816 0.000966 0.613740 H\n0.780184 0.999034 0.386260 H\n0.378866 0.932319 0.538556 H\n0.621134 0.067681 0.461444 H\n0.926608 0.612793 0.967965 H\n0.073392 0.387207 0.032035 H\n0.901233 0.765147 0.960682 H\n0.098767 0.234853 0.039318 H\n0.076986 0.735573 0.026730 H\n0.923014 0.264427 0.973270 H\n0.436197 0.476144 0.149955 H\n0.563803 0.523856 0.850045 H\n0.594389 0.552110 0.252192 H\n0.405611 0.447890 0.747808 H\n0.423307 0.483707 0.306044 H\n0.576693 0.516293 0.693956 H\n0.106670 0.994657 0.414534 H\n0.893330 0.005343 0.585466 H\n0.266367 0.908105 0.345955 H\n0.733633 0.091895 0.654045 H\n0.126388 0.847089 0.434271 H\n0.873612 0.152911 0.565729 H\n0.190739 0.931042 0.425262 C\n0.809261 0.068958 0.574738 C\n0.465813 0.532375 0.242436 C\n0.534187 0.467625 0.757564 C\n0.949487 0.711562 0.013718 C\n0.050513 0.288438 0.986282 C\n0.289765 0.990276 0.535632 N\n0.710235 0.009724 0.464368 N\n0.389632 0.650371 0.268824 N\n0.610368 0.349629 0.731176 N\n0.873364 0.742952 0.133920 N\n0.126636 0.257048 0.866080 N\n0.540813 0.732852 0.094586 O\n0.459187 0.267148 0.905414 O\n0.389684 0.721632 0.903751 O\n0.610316 0.278368 0.096249 O\n0.579355 0.880199 0.729337 O\n0.420645 0.119801 0.270663 O\n0.961093 0.793536 0.642628 O\n0.038907 0.206464 0.357372 O\n0.367403 0.707209 0.651396 O\n0.632597 0.292791 0.348604 O\n0.882342 0.928416 0.848055 O\n0.117658 0.071584 0.151945 O\n0.142696 0.836645 0.822939 O\n0.857304 0.163355 0.177061 O\n0.097102 0.006861 0.729997 O\n0.902898 0.993139 0.270003 O\n0.144938 0.573022 0.761273 O\n0.855062 0.426978 0.238727 O\n0.649292 0.670551 0.598314 O\n0.350708 0.329449 0.401686 O\n0.896187 0.535101 0.633502 O\n0.103813 0.464899 0.366498 O\n0.505127 0.810259 0.508057 O\n0.494873 0.189741 0.491943 O\n0.943293 0.396935 0.761412 O\n0.056707 0.603065 0.238588 O\n0.612748 0.885520 0.980149 O\n0.387252 0.114480 0.019851 O\n0.353579 0.894193 0.092850 O\n0.646421 0.105807 0.907150 O\n0.111937 0.387331 0.579758 O\n0.888063 0.612669 0.420242 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 1.73118768890355,
"density_atomic": 0.08796665641232662,
"volume": 1068.5867103939163,
"volume_molar": 6.845935727933531,
"formula_full": "Al6 P8 H36 C6 N6 O32",
"formula_reduced": "Al3P4H18C3N3O16",
"formula_anonymous": "A3B3C3D4E16F18",
"energy": -609.29440931,
"energy_per_atom": -6.481855418191489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.14440931,
"band_gap": 5.2174000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.552000Z",
"spacegroup": 2
},
{
"id": "mp-723282",
"created_at": "2022-09-04T14:46:34.947497Z",
"structure_string": "Cs2 C8 S8 N16 O4 F2\n1.0\n-4.553930 5.134087 9.235787\n4.553930 -5.134087 9.235787\n4.553930 5.134087 -9.235787\nCs C S N O F\n2 8 8 16 4 2\ndirect\n0.250000 0.000000 0.250000 Cs\n0.750000 0.000000 0.750000 Cs\n0.447325 0.301097 0.853772 C\n0.552675 0.698903 0.146228 C\n0.052675 0.406446 0.353772 C\n0.947325 0.593554 0.646228 C\n0.784230 0.884948 0.100718 C\n0.215770 0.115052 0.899282 C\n0.715770 0.316489 0.600718 C\n0.284230 0.683511 0.399282 C\n0.380850 0.066060 0.685210 S\n0.619150 0.933940 0.314790 S\n0.119150 0.304360 0.185210 S\n0.880850 0.695640 0.814790 S\n0.857065 0.101682 0.244617 S\n0.142935 0.898318 0.755383 S\n0.642935 0.387551 0.744617 S\n0.357065 0.612449 0.255383 S\n0.314658 0.230193 0.689130 N\n0.458937 0.769807 0.084464 N\n0.185342 0.374472 0.415536 N\n0.041063 0.625528 0.810870 N\n0.685342 0.769807 0.310870 N\n0.541063 0.230193 0.915536 N\n0.814658 0.625528 0.584464 N\n0.958937 0.374472 0.189130 N\n0.681197 0.924587 0.006087 N\n0.081500 0.075413 0.756610 N\n0.818803 0.324890 0.743390 N\n0.418500 0.675110 0.493913 N\n0.318803 0.075413 0.993913 N\n0.918500 0.924587 0.243390 N\n0.181197 0.675110 0.256610 N\n0.581500 0.324890 0.506087 N\n0.165996 0.770795 0.604800 O\n0.834004 0.229205 0.395200 O\n0.334004 0.438804 0.104800 O\n0.665996 0.561196 0.895200 O\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Cs",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-Cs-F-N-O-S",
"density": 1.8158330347064102,
"density_atomic": 0.046310185129741686,
"volume": 863.7408787707673,
"volume_molar": 13.00392288030914,
"formula_full": "Cs2 C8 S8 N16 O4 F2",
"formula_reduced": "CsC4S4N8O2F",
"formula_anonymous": "ABC2D4E4F8",
"energy": -254.27980299,
"energy_per_atom": -6.35699507475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.83180299,
"band_gap": 2.1873,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.436000Z",
"spacegroup": 72
},
{
"id": "mp-1223599",
"created_at": "2022-09-04T14:46:35.221987Z",
"structure_string": "K2 Mg6 Al2 Si6 O22 F2\n1.0\n2.688280 4.690173 0.000000\n-2.688280 4.690173 0.000000\n0.000000 3.056387 20.809929\nK Mg Al Si O F\n2 6 2 6 22 2\ndirect\n0.742630 0.911708 0.768701 K\n0.911708 0.742630 0.268701 K\n0.667542 0.170708 0.998658 Mg\n0.170708 0.667542 0.498658 Mg\n0.834661 0.335291 0.499385 Mg\n0.335291 0.834661 0.999385 Mg\n0.491125 0.002979 0.499651 Mg\n0.002979 0.491125 0.999651 Mg\n0.370624 0.550737 0.866509 Al\n0.550737 0.370624 0.366509 Al\n0.217011 0.042695 0.363920 Si\n0.042695 0.217011 0.863920 Si\n0.119458 0.291153 0.632743 Si\n0.291153 0.119458 0.132743 Si\n0.452729 0.625668 0.632681 Si\n0.625668 0.452729 0.132681 Si\n0.949122 0.278344 0.161461 O\n0.278344 0.949122 0.661461 O\n0.208011 0.391463 0.834796 O\n0.391463 0.208011 0.334796 O\n0.276155 0.450847 0.659749 O\n0.450847 0.276155 0.159749 O\n0.727068 0.383044 0.836290 O\n0.383044 0.727068 0.336290 O\n0.191764 0.018139 0.444260 O\n0.018139 0.191764 0.944260 O\n0.141901 0.317399 0.554550 O\n0.317399 0.141901 0.054550 O\n0.475545 0.657367 0.554482 O\n0.657367 0.475545 0.054482 O\n0.904317 0.216381 0.334922 O\n0.216381 0.904317 0.834922 O\n0.776688 0.447352 0.661127 O\n0.447352 0.776688 0.161127 O\n0.519493 0.344977 0.451861 O\n0.344977 0.519493 0.951861 O\n0.992807 0.812857 0.043735 O\n0.812857 0.992807 0.543735 O\n0.850044 0.673864 0.453017 F\n0.673864 0.850044 0.953017 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.646939189666184,
"density_atomic": 0.07622475443464022,
"volume": 524.763907692198,
"volume_molar": 7.900505294725158,
"formula_full": "K2 Mg6 Al2 Si6 O22 F2",
"formula_reduced": "KMg3AlSi3O11F",
"formula_anonymous": "ABCD3E3F11",
"energy": -290.22820232000004,
"energy_per_atom": -7.255705058000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.19020232,
"band_gap": 0.0018,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0013325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.485000Z",
"spacegroup": 9
},
{
"id": "mp-1199274",
"created_at": "2022-09-04T14:46:39.514589Z",
"structure_string": "U4 As4 C8 N8 O16 F8\n1.0\n7.907409 0.000000 0.000000\n3.953704 8.851675 0.000000\n3.953704 0.000000 10.257027\nU As C N O F\n4 4 8 8 16 8\ndirect\n0.958676 0.082648 0.750000 U\n0.291324 0.417352 0.750000 U\n0.041324 0.917352 0.250000 U\n0.708676 0.582648 0.250000 U\n0.997494 0.250000 0.005013 As\n0.752506 0.250000 0.494987 As\n0.002506 0.750000 0.994987 As\n0.247494 0.750000 0.505013 As\n0.555302 0.752383 0.675381 C\n0.483065 0.747617 0.824619 C\n0.692316 0.752383 0.824619 C\n0.769318 0.747617 0.675381 C\n0.444698 0.247617 0.324619 C\n0.516935 0.252383 0.175381 C\n0.307684 0.247617 0.175381 C\n0.230682 0.252383 0.324619 C\n0.660688 0.843171 0.593650 N\n0.597509 0.656829 0.906350 N\n0.496141 0.843171 0.906350 N\n0.745663 0.656829 0.593650 N\n0.339312 0.156829 0.406350 N\n0.402491 0.343171 0.093650 N\n0.503859 0.156829 0.093650 N\n0.254337 0.343171 0.406350 N\n0.876538 0.405684 0.105437 O\n0.887659 0.094316 0.394563 O\n0.717779 0.405684 0.394563 O\n0.018025 0.094316 0.105437 O\n0.123462 0.594316 0.894563 O\n0.112341 0.905684 0.605437 O\n0.282221 0.594316 0.605437 O\n0.981975 0.905684 0.894563 O\n0.870822 0.240232 0.909987 O\n0.521041 0.259768 0.590013 O\n0.888946 0.240232 0.590013 O\n0.219191 0.259768 0.909987 O\n0.129178 0.759768 0.090013 O\n0.478959 0.740232 0.409987 O\n0.111054 0.759768 0.409987 O\n0.780809 0.740232 0.090013 O\n0.230178 0.079854 0.720816 F\n0.530848 0.420146 0.779184 F\n0.689968 0.079854 0.779184 F\n0.049006 0.420146 0.720816 F\n0.769822 0.920146 0.279184 F\n0.469152 0.579854 0.220816 F\n0.310032 0.920146 0.220816 F\n0.950994 0.579854 0.279184 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"U",
"As",
"C",
"N",
"O",
"F"
],
"chemical_system": "As-C-F-N-O-U",
"density": 4.320419768597802,
"density_atomic": 0.06685903070484778,
"volume": 717.9284457756826,
"volume_molar": 9.007221158477474,
"formula_full": "U4 As4 C8 N8 O16 F8",
"formula_reduced": "UAsC2N2(O2F)2",
"formula_anonymous": "ABC2D2E2F4",
"energy": -364.2311093400001,
"energy_per_atom": -7.588148111250002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.65510934,
"band_gap": 0.6177999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9956757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.842000Z",
"spacegroup": 70
},
{
"id": "mp-772444",
"created_at": "2022-09-04T14:46:35.218561Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.672049 0.000000 0.000000\n0.000000 8.644154 0.000000\n0.000000 0.410779 9.986839\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.248978 0.247097 0.627842 Na\n0.751022 0.247097 0.127842 Na\n0.506963 0.085063 0.872428 Li\n0.493037 0.085063 0.372428 Li\n0.722670 0.270716 0.615784 Li\n0.277330 0.270716 0.115784 Li\n0.776894 0.734058 0.885424 Li\n0.224452 0.736175 0.883686 Li\n0.775548 0.736175 0.383686 Li\n0.223106 0.734058 0.385424 Li\n0.988422 0.911378 0.628442 Li\n0.011578 0.911378 0.128442 Li\n0.002641 0.354812 0.886605 Mn\n0.997359 0.354812 0.386605 Mn\n0.497763 0.649957 0.610649 Mn\n0.502237 0.649957 0.110649 Mn\n0.505419 0.409922 0.852245 P\n0.494581 0.409922 0.352245 P\n0.993643 0.595142 0.642217 P\n0.006357 0.595142 0.142217 P\n0.998412 0.038465 0.865275 C\n0.001588 0.038465 0.365275 C\n0.509547 0.958095 0.639608 C\n0.490453 0.958095 0.139608 C\n0.534858 0.100898 0.672298 O\n0.465142 0.100898 0.172298 O\n0.996126 0.078933 0.988871 O\n0.003874 0.078933 0.488871 O\n0.000589 0.143897 0.768725 O\n0.999411 0.143897 0.268725 O\n0.320315 0.310245 0.897557 O\n0.688565 0.314988 0.904414 O\n0.311435 0.314988 0.404414 O\n0.679685 0.310245 0.397557 O\n0.513930 0.423167 0.695958 O\n0.978536 0.426861 0.593806 O\n0.486070 0.423167 0.195958 O\n0.021464 0.426861 0.093806 O\n0.497567 0.577314 0.903387 O\n0.998937 0.584471 0.799168 O\n0.502433 0.577314 0.403387 O\n0.001063 0.584471 0.299168 O\n0.815258 0.698438 0.592661 O\n0.181155 0.683405 0.587861 O\n0.818845 0.683405 0.087861 O\n0.184742 0.698438 0.092661 O\n0.493969 0.851653 0.735150 O\n0.506031 0.851653 0.235150 O\n0.498909 0.921313 0.515275 O\n0.501091 0.921313 0.015275 O\n0.998635 0.893534 0.834663 O\n0.001365 0.893534 0.334663 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.753412251965594,
"density_atomic": 0.09028042034233802,
"volume": 575.9831401185227,
"volume_molar": 6.670483740731821,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.60565359,
"energy_per_atom": -7.319339492115384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.69765359,
"band_gap": 3.2920000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.577000Z",
"spacegroup": 7
},
{
"id": "mp-1224736",
"created_at": "2022-09-04T14:46:29.994767Z",
"structure_string": "Mg3 Ni3 B6 P6 H36 O48\n1.0\n6.426857 -7.558094 0.000000\n6.426857 7.558094 0.000000\n-2.461591 0.000000 9.610923\nMg Ni B P H O\n3 3 6 6 36 48\ndirect\n0.500000 0.999126 0.000874 Mg\n0.000874 0.500000 0.999126 Mg\n0.999126 0.000874 0.500000 Mg\n0.501059 0.498940 0.000000 Ni\n0.000000 0.501060 0.498941 Ni\n0.498940 0.000000 0.501060 Ni\n0.810502 0.189498 0.000000 B\n0.000000 0.810502 0.189498 B\n0.189498 0.000000 0.810502 B\n0.500000 0.690124 0.309876 B\n0.309876 0.500000 0.690124 B\n0.690124 0.309876 0.500000 B\n0.188819 0.811181 0.000000 P\n0.000000 0.188819 0.811181 P\n0.811181 0.000000 0.188819 P\n0.500000 0.309403 0.690597 P\n0.690597 0.500000 0.309403 P\n0.309403 0.690597 0.500000 P\n0.951520 0.277370 0.296452 H\n0.296452 0.951520 0.277370 H\n0.277370 0.296452 0.951520 H\n0.793167 0.771499 0.452857 H\n0.452857 0.793167 0.771499 H\n0.771499 0.452857 0.793167 H\n0.547143 0.228501 0.206833 H\n0.206833 0.547143 0.228501 H\n0.228501 0.206833 0.547143 H\n0.703548 0.722630 0.048480 H\n0.048480 0.703548 0.722630 H\n0.722630 0.048480 0.703548 H\n0.085014 0.779635 0.378532 H\n0.378532 0.085014 0.779635 H\n0.779635 0.378532 0.085014 H\n0.878331 0.277077 0.587712 H\n0.587712 0.878331 0.277077 H\n0.277077 0.587712 0.878331 H\n0.412288 0.722923 0.121669 H\n0.121669 0.412288 0.722923 H\n0.722923 0.121669 0.412288 H\n0.621468 0.220365 0.914986 H\n0.914986 0.621468 0.220365 H\n0.220365 0.914986 0.621468 H\n0.080244 0.383291 0.275884 H\n0.275884 0.080244 0.383291 H\n0.383291 0.275884 0.080244 H\n0.773359 0.876850 0.580787 H\n0.580787 0.773359 0.876850 H\n0.876850 0.580787 0.773359 H\n0.419213 0.123150 0.226641 H\n0.226641 0.419213 0.123150 H\n0.123150 0.226641 0.419213 H\n0.724116 0.616709 0.919756 H\n0.919756 0.724116 0.616709 H\n0.616709 0.919756 0.724116 H\n0.039197 0.852176 0.341296 O\n0.341296 0.039197 0.852176 O\n0.852176 0.341296 0.039197 O\n0.841133 0.350352 0.543969 O\n0.543969 0.841133 0.350352 O\n0.350352 0.543969 0.841133 O\n0.456031 0.649648 0.158867 O\n0.158867 0.456031 0.649648 O\n0.649648 0.158867 0.456031 O\n0.658704 0.147824 0.960803 O\n0.960803 0.658704 0.147824 O\n0.147824 0.960803 0.658704 O\n0.857174 0.048875 0.346444 O\n0.346444 0.857174 0.048875 O\n0.048875 0.346444 0.857174 O\n0.847287 0.556416 0.353022 O\n0.353022 0.847287 0.556416 O\n0.556416 0.353022 0.847287 O\n0.646978 0.443584 0.152713 O\n0.152713 0.646978 0.443584 O\n0.443584 0.152713 0.646978 O\n0.653556 0.951125 0.142826 O\n0.142826 0.653556 0.951125 O\n0.951125 0.142826 0.653556 O\n0.035739 0.342981 0.349001 O\n0.349001 0.035739 0.342981 O\n0.342981 0.349001 0.035739 O\n0.846035 0.836519 0.537244 O\n0.537244 0.846035 0.836519 O\n0.836519 0.537244 0.846035 O\n0.462756 0.163481 0.153965 O\n0.153965 0.462756 0.163481 O\n0.163481 0.153965 0.462756 O\n0.650999 0.657019 0.964261 O\n0.964261 0.650999 0.657019 O\n0.657019 0.964261 0.650999 O\n0.864749 0.127116 0.121761 O\n0.121761 0.864749 0.127116 O\n0.127116 0.121761 0.864749 O\n0.619164 0.624120 0.360194 O\n0.360194 0.619164 0.624120 O\n0.624120 0.360194 0.619164 O\n0.639806 0.375880 0.380836 O\n0.380836 0.639806 0.375880 O\n0.375880 0.380836 0.639806 O\n0.878239 0.872884 0.135251 O\n0.135251 0.878239 0.872884 O\n0.872884 0.135251 0.878239 O\n",
"nsites": 102,
"nelements": 6,
"elements": [
"Mg",
"Ni",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-Mg-Ni-O-P",
"density": 2.3190366803898645,
"density_atomic": 0.10924313443379648,
"volume": 933.6971199944289,
"volume_molar": 5.512603415503002,
"formula_full": "Mg3 Ni3 B6 P6 H36 O48",
"formula_reduced": "MgNiB2P2(H3O4)4",
"formula_anonymous": "ABC2D2E12F16",
"energy": -652.94182199,
"energy_per_atom": -6.401390411666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -612.34282199,
"band_gap": 4.5703,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9997764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.092000Z",
"spacegroup": 155
},
{
"id": "mp-1196318",
"created_at": "2022-09-04T14:46:34.760917Z",
"structure_string": "Cs8 Li12 B12 P24 Pb8 O96\n1.0\n12.954850 0.000000 0.000000\n0.000000 12.954850 0.000000\n0.000000 0.000000 12.954850\nCs Li B P Pb O\n8 12 12 24 8 96\ndirect\n0.648664 0.351336 0.851336 Cs\n0.148664 0.148664 0.148664 Cs\n0.851336 0.648664 0.351336 Cs\n0.351336 0.851336 0.648664 Cs\n0.651902 0.848098 0.151902 Cs\n0.848098 0.151902 0.651902 Cs\n0.348098 0.348098 0.348098 Cs\n0.151902 0.651902 0.848098 Cs\n0.696146 0.561909 0.099786 Li\n0.900214 0.196146 0.938091 Li\n0.061909 0.400214 0.303854 Li\n0.196146 0.938091 0.900214 Li\n0.400214 0.303854 0.061909 Li\n0.561909 0.099786 0.696146 Li\n0.303854 0.061909 0.400214 Li\n0.099786 0.696146 0.561909 Li\n0.938091 0.900214 0.196146 Li\n0.803854 0.438091 0.599786 Li\n0.599786 0.803854 0.438091 Li\n0.438091 0.599786 0.803854 Li\n0.646681 0.132054 0.118469 B\n0.881531 0.146681 0.367946 B\n0.632054 0.381531 0.353319 B\n0.146681 0.367946 0.881531 B\n0.381531 0.353319 0.632054 B\n0.132054 0.118469 0.646681 B\n0.353319 0.632054 0.381531 B\n0.118469 0.646681 0.132054 B\n0.367946 0.881531 0.146681 B\n0.853319 0.867946 0.618469 B\n0.618469 0.853319 0.867946 B\n0.867946 0.618469 0.853319 B\n0.946063 0.414498 0.816698 P\n0.183302 0.446063 0.085502 P\n0.914498 0.683302 0.053937 P\n0.446063 0.085502 0.183302 P\n0.683302 0.053937 0.914498 P\n0.414498 0.816698 0.946063 P\n0.053937 0.914498 0.683302 P\n0.816698 0.946063 0.414498 P\n0.085502 0.183302 0.446063 P\n0.553937 0.585502 0.316698 P\n0.316698 0.553937 0.585502 P\n0.585502 0.316698 0.553937 P\n0.621585 0.346208 0.137578 P\n0.862422 0.121585 0.153792 P\n0.846208 0.362422 0.378415 P\n0.121585 0.153792 0.862422 P\n0.362422 0.378415 0.846208 P\n0.346208 0.137578 0.621585 P\n0.378415 0.846208 0.362422 P\n0.137578 0.621585 0.346208 P\n0.153792 0.862422 0.121585 P\n0.878415 0.653792 0.637578 P\n0.637578 0.878415 0.653792 P\n0.653792 0.637578 0.878415 P\n0.596179 0.596179 0.596179 Pb\n0.403821 0.096179 0.903821 Pb\n0.096179 0.903821 0.403821 Pb\n0.903821 0.403821 0.096179 Pb\n0.440016 0.559984 0.059984 Pb\n0.940016 0.940016 0.940016 Pb\n0.059984 0.440016 0.559984 Pb\n0.559984 0.059984 0.440016 Pb\n0.596947 0.597243 0.207744 O\n0.792256 0.096947 0.902757 O\n0.097243 0.292256 0.403053 O\n0.096947 0.902757 0.792256 O\n0.292256 0.403053 0.097243 O\n0.597243 0.207744 0.596947 O\n0.403053 0.097243 0.292256 O\n0.207744 0.596947 0.597243 O\n0.902757 0.792256 0.096947 O\n0.903053 0.402757 0.707744 O\n0.707744 0.903053 0.402757 O\n0.402757 0.707744 0.903053 O\n0.067044 0.400460 0.806732 O\n0.193268 0.567044 0.099540 O\n0.900460 0.693268 0.932956 O\n0.567044 0.099540 0.193268 O\n0.693268 0.932956 0.900460 O\n0.400460 0.806732 0.067044 O\n0.932956 0.900460 0.693268 O\n0.806732 0.067044 0.400460 O\n0.099540 0.193268 0.567044 O\n0.432956 0.599540 0.306732 O\n0.306732 0.432956 0.599540 O\n0.599540 0.306732 0.432956 O\n0.713830 0.413594 0.106290 O\n0.893710 0.213830 0.086406 O\n0.913594 0.393710 0.286170 O\n0.213830 0.086406 0.893710 O\n0.393710 0.286170 0.913594 O\n0.413594 0.106290 0.713830 O\n0.286170 0.913594 0.393710 O\n0.106290 0.713830 0.413594 O\n0.086406 0.893710 0.213830 O\n0.786170 0.586406 0.606290 O\n0.606290 0.786170 0.586406 O\n0.586406 0.606290 0.786170 O\n0.936907 0.528339 0.859874 O\n0.140126 0.436907 0.971661 O\n0.028339 0.640126 0.063093 O\n0.436907 0.971661 0.140126 O\n0.640126 0.063093 0.028339 O\n0.528339 0.859874 0.936907 O\n0.063093 0.028339 0.640126 O\n0.859874 0.936907 0.528339 O\n0.971661 0.140126 0.436907 O\n0.563093 0.471661 0.359874 O\n0.359874 0.563093 0.471661 O\n0.471661 0.359874 0.563093 O\n0.898218 0.340535 0.895347 O\n0.104653 0.398218 0.159465 O\n0.840535 0.604653 0.101782 O\n0.398218 0.159465 0.104653 O\n0.604653 0.101782 0.840535 O\n0.340535 0.895347 0.898218 O\n0.101782 0.840535 0.604653 O\n0.895347 0.898218 0.340535 O\n0.159465 0.104653 0.398218 O\n0.601782 0.659465 0.395347 O\n0.395347 0.601782 0.659465 O\n0.659465 0.395347 0.601782 O\n0.633123 0.238885 0.081966 O\n0.918034 0.133123 0.261115 O\n0.738885 0.418034 0.366877 O\n0.133123 0.261115 0.918034 O\n0.418034 0.366877 0.738885 O\n0.238885 0.081966 0.633123 O\n0.366877 0.738885 0.418034 O\n0.081966 0.633123 0.238885 O\n0.261115 0.918034 0.133123 O\n0.866877 0.761115 0.581966 O\n0.581966 0.866877 0.761115 O\n0.761115 0.581966 0.866877 O\n0.618471 0.323674 0.255847 O\n0.744153 0.118471 0.176326 O\n0.823674 0.244153 0.381529 O\n0.118471 0.176326 0.744153 O\n0.244153 0.381529 0.823674 O\n0.323674 0.255847 0.618471 O\n0.381529 0.823674 0.244153 O\n0.255847 0.618471 0.323674 O\n0.176326 0.744153 0.118471 O\n0.881529 0.676326 0.755847 O\n0.755847 0.881529 0.676326 O\n0.676326 0.755847 0.881529 O\n0.518624 0.392063 0.100780 O\n0.899220 0.018624 0.107937 O\n0.892063 0.399220 0.481376 O\n0.018624 0.107937 0.899220 O\n0.399220 0.481376 0.892063 O\n0.392063 0.100780 0.518624 O\n0.481376 0.892063 0.399220 O\n0.100780 0.518624 0.392063 O\n0.107937 0.899220 0.018624 O\n0.981376 0.607937 0.600780 O\n0.600780 0.981376 0.607937 O\n0.607937 0.600780 0.981376 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Cs",
"Li",
"B",
"P",
"Pb",
"O"
],
"chemical_system": "B-Cs-Li-O-P-Pb",
"density": 3.981572945844778,
"density_atomic": 0.07359068005272135,
"volume": 2174.1883603382093,
"volume_molar": 8.183292715443935,
"formula_full": "Cs8 Li12 B12 P24 Pb8 O96",
"formula_reduced": "Cs2Li3B3P6(PbO12)2",
"formula_anonymous": "A2B2C3D3E6F24",
"energy": -1175.08617637,
"energy_per_atom": -7.3442886023125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1109.13417637,
"band_gap": 5.0959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8746443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.446000Z",
"spacegroup": 198
}
]
}