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=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=25",
"results": [
{
"id": "mp-1195410",
"created_at": "2022-09-04T14:41:03.696653Z",
"structure_string": "U8 H72 C16 Se12 N8 O68\n1.0\n11.409376 0.000000 0.000000\n0.000000 11.451869 0.000000\n0.000000 0.000000 17.286588\nU H C Se N O\n8 72 16 12 8 68\ndirect\n0.678335 0.663271 0.458271 U\n0.821665 0.336729 0.958271 U\n0.178335 0.836729 0.541729 U\n0.321665 0.163271 0.041729 U\n0.606602 0.127497 0.509703 U\n0.893398 0.872503 0.009703 U\n0.106602 0.372503 0.490297 U\n0.393398 0.627497 0.990297 U\n0.421782 0.315172 0.454177 H\n0.078218 0.684828 0.954177 H\n0.921782 0.184828 0.545823 H\n0.578218 0.815172 0.045823 H\n0.547215 0.367464 0.440192 H\n0.952785 0.632536 0.940192 H\n0.047215 0.132536 0.559808 H\n0.452785 0.867464 0.059808 H\n0.699837 0.341997 0.154544 H\n0.800163 0.658003 0.654544 H\n0.199837 0.158003 0.845456 H\n0.300163 0.841997 0.345456 H\n0.749094 0.367033 0.244304 H\n0.750906 0.632967 0.744304 H\n0.249094 0.132967 0.755696 H\n0.250906 0.867033 0.255696 H\n0.595051 0.262912 0.281530 H\n0.904949 0.737088 0.781530 H\n0.095051 0.237088 0.718470 H\n0.404949 0.762912 0.218470 H\n0.517297 0.292401 0.193961 H\n0.982703 0.707599 0.693961 H\n0.017297 0.207599 0.806039 H\n0.482703 0.792401 0.306039 H\n0.521307 0.399537 0.269693 H\n0.978693 0.600463 0.769693 H\n0.021307 0.100463 0.730307 H\n0.478693 0.899537 0.230307 H\n0.648749 0.552964 0.248520 H\n0.851251 0.447036 0.748520 H\n0.148749 0.947036 0.751480 H\n0.351251 0.052964 0.251480 H\n0.603592 0.528838 0.149993 H\n0.896408 0.471162 0.649993 H\n0.103592 0.971162 0.850007 H\n0.396408 0.028838 0.350007 H\n0.755992 0.543430 0.172943 H\n0.744008 0.456570 0.672943 H\n0.255992 0.956570 0.827057 H\n0.244008 0.043430 0.327057 H\n0.455953 0.556695 0.786316 H\n0.044047 0.443305 0.286316 H\n0.955953 0.943305 0.213684 H\n0.544047 0.056695 0.713684 H\n0.462065 0.640481 0.707177 H\n0.037935 0.359519 0.207177 H\n0.962065 0.859519 0.292823 H\n0.537935 0.140481 0.792823 H\n0.256204 0.504097 0.763719 H\n0.243796 0.495903 0.263719 H\n0.756204 0.995903 0.236281 H\n0.743796 0.004097 0.736281 H\n0.260106 0.588645 0.675757 H\n0.239894 0.411355 0.175757 H\n0.760106 0.911355 0.324243 H\n0.739894 0.088645 0.824243 H\n0.275501 0.659519 0.767972 H\n0.224499 0.340481 0.267972 H\n0.775501 0.840481 0.232028 H\n0.724499 0.159519 0.732028 H\n0.482629 0.388646 0.722614 H\n0.017371 0.611354 0.222614 H\n0.982629 0.111354 0.277386 H\n0.517371 0.888646 0.777386 H\n0.536633 0.485140 0.648177 H\n0.963367 0.514860 0.148177 H\n0.036633 0.014860 0.351823 H\n0.463367 0.985140 0.851823 H\n0.388744 0.434556 0.646183 H\n0.111256 0.565444 0.146183 H\n0.888744 0.065444 0.353817 H\n0.611256 0.934556 0.853817 H\n0.570351 0.330722 0.239992 C\n0.929649 0.669278 0.739992 C\n0.070351 0.169278 0.760008 C\n0.429649 0.830722 0.260008 C\n0.671177 0.511269 0.193405 C\n0.828823 0.488731 0.693405 C\n0.171177 0.988731 0.806595 C\n0.328823 0.011269 0.306595 C\n0.294172 0.580308 0.734712 C\n0.205828 0.419692 0.234712 C\n0.794172 0.919692 0.265288 C\n0.705828 0.080308 0.765288 C\n0.461171 0.461017 0.683794 C\n0.038829 0.538983 0.183794 C\n0.961171 0.038983 0.316206 C\n0.538829 0.961017 0.816206 C\n0.505524 0.846442 0.597633 Se\n0.994476 0.153558 0.097633 Se\n0.005524 0.653558 0.402367 Se\n0.494476 0.346442 0.902367 Se\n0.854110 0.915443 0.542757 Se\n0.645890 0.084557 0.042757 Se\n0.354110 0.584557 0.457243 Se\n0.145890 0.415443 0.957243 Se\n0.797699 0.360061 0.409958 Se\n0.702301 0.639939 0.909958 Se\n0.297699 0.139939 0.590042 Se\n0.202301 0.860061 0.090042 Se\n0.679396 0.382827 0.206379 N\n0.820604 0.617173 0.706379 N\n0.179396 0.117173 0.793621 N\n0.320604 0.882827 0.293621 N\n0.423892 0.565126 0.730534 N\n0.076108 0.434874 0.230534 N\n0.923892 0.934874 0.269466 N\n0.576108 0.065126 0.769466 N\n0.728536 0.621031 0.553612 O\n0.771464 0.378969 0.053612 O\n0.228536 0.878969 0.446388 O\n0.271464 0.121031 0.946388 O\n0.629013 0.705619 0.363110 O\n0.870987 0.294381 0.863110 O\n0.129013 0.794381 0.636890 O\n0.370987 0.205619 0.136890 O\n0.541025 0.795615 0.509545 O\n0.958975 0.204385 0.009545 O\n0.041025 0.704385 0.490455 O\n0.458975 0.295615 0.990455 O\n0.544607 0.758760 0.668745 O\n0.955393 0.241240 0.168745 O\n0.044607 0.741240 0.331255 O\n0.455393 0.258760 0.831255 O\n0.361127 0.872086 0.602327 O\n0.138873 0.127914 0.102327 O\n0.861127 0.627914 0.397673 O\n0.638873 0.372086 0.897673 O\n0.571593 0.977966 0.607359 O\n0.928407 0.022034 0.107359 O\n0.071593 0.522034 0.392641 O\n0.428407 0.477966 0.892641 O\n0.835713 0.854687 0.627617 O\n0.664287 0.145313 0.127617 O\n0.335713 0.645313 0.372383 O\n0.164287 0.354687 0.872383 O\n0.792078 0.838925 0.469802 O\n0.707922 0.161075 0.969802 O\n0.292078 0.661075 0.530198 O\n0.207922 0.338925 0.030198 O\n0.995847 0.940497 0.520334 O\n0.504153 0.059503 0.020334 O\n0.495847 0.559503 0.479666 O\n0.004153 0.440497 0.979666 O\n0.794846 0.051671 0.539691 O\n0.705154 0.948329 0.039691 O\n0.294846 0.448329 0.460309 O\n0.205154 0.551671 0.960309 O\n0.625173 0.226386 0.590265 O\n0.874827 0.773614 0.090265 O\n0.125173 0.273614 0.409735 O\n0.374827 0.726386 0.909735 O\n0.586069 0.029999 0.429029 O\n0.913931 0.970001 0.929029 O\n0.086069 0.470001 0.570971 O\n0.413931 0.529999 0.070971 O\n0.502426 0.293467 0.441332 O\n0.997574 0.706533 0.941332 O\n0.002426 0.206533 0.558668 O\n0.497574 0.793467 0.058668 O\n0.739236 0.227988 0.428439 O\n0.760764 0.772012 0.928439 O\n0.239236 0.272012 0.571561 O\n0.260764 0.727988 0.071561 O\n0.899317 0.386112 0.478047 O\n0.600683 0.613888 0.978047 O\n0.399317 0.113888 0.521953 O\n0.100683 0.886112 0.021953 O\n0.686469 0.455904 0.419897 O\n0.813531 0.544096 0.919897 O\n0.186469 0.044096 0.580103 O\n0.313531 0.955904 0.080103 O\n0.851896 0.360719 0.321432 O\n0.648104 0.639281 0.821432 O\n0.351896 0.139281 0.678568 O\n0.148104 0.860719 0.178568 O\n",
"nsites": 184,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.1734670800177556,
"density_atomic": 0.08146485288151457,
"volume": 2258.6427580936806,
"volume_molar": 7.392317725975421,
"formula_full": "U8 H72 C16 Se12 N8 O68",
"formula_reduced": "U2H18C4Se3N2O17",
"formula_anonymous": "A2B2C3D4E17F18",
"energy": -1148.54302705,
"energy_per_atom": -6.242081668750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.93902705,
"band_gap": 2.307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2536608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.655000Z",
"spacegroup": 19
},
{
"id": "mp-1233082",
"created_at": "2022-09-04T14:40:52.119072Z",
"structure_string": "K2 Mg1 Zn4 P4 H2 O16\n1.0\n-5.185320 -0.000790 -0.977407\n2.951122 -8.518455 -1.280692\n-0.151873 0.133903 9.627601\nK Mg Zn P H O\n2 1 4 4 2 16\ndirect\n0.393410 0.694165 0.656563 K\n0.606590 0.305835 0.343437 K\n0.500000 0.500000 0.000000 Mg\n0.223929 0.612809 0.220866 Zn\n0.776071 0.387191 0.779134 Zn\n0.681492 0.885564 0.111440 Zn\n0.318508 0.114436 0.888560 Zn\n0.088611 0.761341 0.942165 P\n0.911389 0.238659 0.057835 P\n0.842389 0.751848 0.393828 P\n0.157611 0.248152 0.606172 P\n0.978722 0.932007 0.604359 H\n0.021278 0.067993 0.395641 H\n0.944099 0.399665 0.153756 O\n0.055901 0.600335 0.846244 O\n0.272903 0.781650 0.097840 O\n0.727097 0.218350 0.902160 O\n0.751864 0.109974 0.126477 O\n0.248136 0.890026 0.873523 O\n0.804792 0.771509 0.957272 O\n0.195207 0.228491 0.042728 O\n0.574390 0.611952 0.342634 O\n0.425610 0.388048 0.657366 O\n0.843589 0.888560 0.315246 O\n0.156411 0.111440 0.684754 O\n0.090777 0.697808 0.388206 O\n0.909223 0.302192 0.611794 O\n0.858445 0.818886 0.560345 O\n0.141555 0.181114 0.439655 O\n",
"nsites": 29,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-P-Zn",
"density": 2.9130271952645477,
"density_atomic": 0.06819176794966804,
"volume": 425.2712735268095,
"volume_molar": 8.831184380561755,
"formula_full": "K2 Mg1 Zn4 P4 H2 O16",
"formula_reduced": "K2MgZn4P4(HO8)2",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -181.20969655,
"energy_per_atom": -6.248610225862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.21769655,
"band_gap": 0.8736999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.340000Z",
"spacegroup": 2
},
{
"id": "mp-1238618",
"created_at": "2022-09-04T14:40:42.022549Z",
"structure_string": "Si1 H14 C4 S2 N8 F6\n1.0\n6.616824 0.000000 0.000000\n2.967465 6.890251 0.000000\n0.916314 0.549905 7.954875\nSi H C S N F\n1 14 4 2 8 6\ndirect\n0.500000 0.500000 0.000000 Si\n0.889301 0.362035 0.224901 H\n0.110699 0.637965 0.775099 H\n0.224892 0.576229 0.357364 H\n0.775108 0.423771 0.642636 H\n0.653168 0.042991 0.622139 H\n0.346832 0.957009 0.377861 H\n0.227005 0.026289 0.954345 H\n0.772995 0.973711 0.045655 H\n0.299750 0.497670 0.565059 H\n0.700250 0.502330 0.434941 H\n0.426191 0.859426 0.174632 H\n0.573809 0.140574 0.825368 H\n0.001931 0.248411 0.975410 H\n0.998069 0.751589 0.024590 H\n0.165794 0.118732 0.188706 C\n0.834206 0.881268 0.811294 C\n0.006956 0.734543 0.539319 C\n0.993044 0.265457 0.460681 C\n0.178085 0.120179 0.592997 S\n0.821915 0.879821 0.407003 S\n0.667236 0.031495 0.750069 N\n0.332764 0.968505 0.249931 N\n0.197313 0.595916 0.483386 N\n0.802687 0.404084 0.516614 N\n0.017444 0.259375 0.287224 N\n0.982556 0.740625 0.712776 N\n0.134781 0.139680 0.025885 N\n0.865219 0.860320 0.974115 N\n0.249322 0.545496 0.113936 F\n0.750678 0.454504 0.886064 F\n0.586303 0.258641 0.066132 F\n0.413697 0.741359 0.933868 F\n0.605990 0.544057 0.172446 F\n0.394010 0.455943 0.827554 F\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"S",
"N",
"F"
],
"chemical_system": "C-F-H-N-S-Si",
"density": 1.7417547709983008,
"density_atomic": 0.0965050541614023,
"volume": 362.6753054970921,
"volume_molar": 6.24023354251283,
"formula_full": "Si1 H14 C4 S2 N8 F6",
"formula_reduced": "SiH14C4S2(N4F3)2",
"formula_anonymous": "AB2C4D6E8F14",
"energy": -211.88360824,
"energy_per_atom": -6.053817378285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.21760824,
"band_gap": 3.1991,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.860000Z",
"spacegroup": 2
},
{
"id": "mp-760016",
"created_at": "2022-09-04T14:40:43.560551Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.220982 0.000000 0.000000\n-2.539037 6.995660 0.000000\n-1.208742 -3.393520 9.882054\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.571986 0.644292 0.793627 Li\n0.428014 0.355708 0.206373 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.498998 0.045448 0.821637 P\n0.997190 0.446783 0.677340 P\n0.002810 0.553217 0.322660 P\n0.501002 0.954552 0.178363 P\n0.321412 0.317210 0.967519 H\n0.166560 0.174311 0.514879 H\n0.833440 0.825689 0.485121 H\n0.678588 0.682790 0.032481 H\n0.819250 0.690654 0.976625 O\n0.645173 0.279628 0.902938 O\n0.123849 0.483084 0.828808 O\n0.247917 0.956189 0.879681 O\n0.707325 0.943123 0.835852 O\n0.777480 0.540108 0.668841 O\n0.253944 0.551681 0.625292 O\n0.395248 0.019701 0.671999 O\n0.872788 0.216790 0.595660 O\n0.343688 0.201238 0.484104 O\n0.656312 0.798762 0.515896 O\n0.127212 0.783210 0.404340 O\n0.604752 0.980299 0.328001 O\n0.746056 0.448319 0.374708 O\n0.222520 0.459892 0.331159 O\n0.292675 0.056877 0.164148 O\n0.752083 0.043811 0.120319 O\n0.876151 0.516916 0.171192 O\n0.354827 0.720372 0.097062 O\n0.180750 0.309346 0.023375 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.1071529124008914,
"density_atomic": 0.0941999786678069,
"volume": 360.9342643261085,
"volume_molar": 6.392932190820211,
"formula_full": "Li2 V2 Fe2 P4 H4 O20",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -251.20343987,
"energy_per_atom": -7.388336466764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.55143987,
"band_gap": 1.0926,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0012445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.569000Z",
"spacegroup": 2
},
{
"id": "mp-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 O\n0.452929 0.075590 0.931439 O\n0.047071 0.924410 0.431439 O\n0.547071 0.575590 0.568561 O\n0.448261 0.448135 0.110964 O\n0.948261 0.051865 0.889036 O\n0.551739 0.948135 0.389036 O\n0.051739 0.551865 0.610964 O\n0.551739 0.551865 0.889036 O\n0.051739 0.948135 0.110964 O\n0.448261 0.051865 0.610964 O\n0.948261 0.448135 0.389036 O\n0.638221 0.604962 0.053570 O\n0.138221 0.895038 0.946430 O\n0.361779 0.104962 0.446430 O\n0.861779 0.395038 0.553570 O\n0.361779 0.395038 0.946430 O\n0.861779 0.104962 0.053570 O\n0.638221 0.895038 0.553570 O\n0.138221 0.604962 0.446430 O\n0.679543 0.404550 0.994272 O\n0.179543 0.095450 0.005728 O\n0.320457 0.904550 0.505728 O\n0.820457 0.595450 0.494272 O\n0.320457 0.595450 0.005728 O\n0.820457 0.904550 0.994272 O\n0.679543 0.095450 0.494272 O\n0.179543 0.404550 0.505728 O\n0.669756 0.328535 0.186922 O\n0.169756 0.171465 0.813078 O\n0.330244 0.828535 0.313078 O\n0.830244 0.671465 0.686922 O\n0.330244 0.671465 0.813078 O\n0.830244 0.828535 0.186922 O\n0.669756 0.171465 0.686922 O\n0.169756 0.328535 0.313078 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
"volume": 2036.430346706226,
"volume_molar": 5.378802717456358,
"formula_full": "Ni4 H128 C16 S8 N8 O64",
"formula_reduced": "NiH32C4S2(NO8)2",
"formula_anonymous": "AB2C2D4E16F32",
"energy": -1250.5190904,
"energy_per_atom": -5.48473285263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.4990904,
"band_gap": 4.9927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
"id": "mp-1233485",
"created_at": "2022-09-04T14:40:41.721201Z",
"structure_string": "K2 Ba1 Mg1 Co1 N6 O12\n1.0\n6.905013 -0.110053 -3.855775\n-2.250861 6.192789 -3.677018\n0.021595 0.253826 7.878398\nK Ba Mg Co N O\n2 1 1 1 6 12\ndirect\n0.217742 0.708211 0.381080 K\n0.836662 0.327131 0.618920 K\n0.508430 0.476208 0.000000 Ba\n0.435545 0.922673 0.000000 Mg\n0.995071 0.993325 0.000000 Co\n0.164016 0.803293 0.000000 N\n0.815171 0.176273 0.000001 N\n0.194453 0.200018 0.403352 N\n0.791102 0.796666 0.596648 N\n0.174988 0.180767 0.999999 N\n0.817810 0.805133 0.000000 N\n0.657990 0.137947 0.813136 O\n0.844855 0.324811 0.186865 O\n0.164560 0.691860 0.808908 O\n0.355652 0.882952 0.191092 O\n0.343897 0.153719 0.000001 O\n0.664026 0.612093 0.480893 O\n0.843541 0.638206 0.000000 O\n0.653238 0.838845 0.000000 O\n0.797664 0.863997 0.479023 O\n0.318639 0.384973 0.520977 O\n0.183133 0.131200 0.519107 O\n0.145921 0.347026 0.000000 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"K",
"Ba",
"Mg",
"Co",
"N",
"O"
],
"chemical_system": "Ba-Co-K-Mg-N-O",
"density": 2.773726733675891,
"density_atomic": 0.06683894466930679,
"volume": 344.11075928554965,
"volume_molar": 9.009927954121988,
"formula_full": "K2 Ba1 Mg1 Co1 N6 O12",
"formula_reduced": "K2BaMgCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -148.86082969,
"energy_per_atom": -6.472209986521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.97882969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8291701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.186000Z",
"spacegroup": 8
},
{
"id": "mp-640564",
"created_at": "2022-09-04T14:40:40.936209Z",
"structure_string": "Ag2 Sb2 C12 N8 O4 F12\n1.0\n5.171390 5.983753 0.000000\n-5.171390 5.983753 0.000000\n0.000000 0.048039 10.688679\nAg Sb C N O F\n2 2 12 8 4 12\ndirect\n0.303065 0.696935 0.750000 Ag\n0.696935 0.303065 0.250000 Ag\n0.702373 0.297627 0.750000 Sb\n0.297627 0.702373 0.250000 Sb\n0.226014 0.052632 0.941680 C\n0.184437 0.215889 0.007955 C\n0.792527 0.635067 0.069530 C\n0.815563 0.784111 0.992045 C\n0.215889 0.184437 0.507955 C\n0.052632 0.226014 0.441680 C\n0.364933 0.207473 0.430470 C\n0.784111 0.815563 0.492045 C\n0.635067 0.792527 0.569530 C\n0.947368 0.773986 0.558320 C\n0.207473 0.364933 0.930470 C\n0.773986 0.947368 0.058320 C\n0.256430 0.923797 0.888689 N\n0.772233 0.520518 0.133189 N\n0.520518 0.772233 0.633189 N\n0.076203 0.743570 0.611311 N\n0.923797 0.256430 0.388689 N\n0.743570 0.076203 0.111311 N\n0.227767 0.479482 0.866811 N\n0.479482 0.227767 0.366811 N\n0.225972 0.135687 0.616032 O\n0.135687 0.225972 0.116032 O\n0.774028 0.864313 0.383968 O\n0.864313 0.774028 0.883968 O\n0.895266 0.228425 0.857477 F\n0.104734 0.771575 0.142523 F\n0.630919 0.491359 0.855300 F\n0.228425 0.895266 0.357477 F\n0.491359 0.630919 0.355300 F\n0.508641 0.369081 0.644700 F\n0.838018 0.431508 0.652177 F\n0.161982 0.568492 0.347823 F\n0.369081 0.508641 0.144700 F\n0.568492 0.161982 0.847823 F\n0.771575 0.104734 0.642523 F\n0.431508 0.838018 0.152177 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Ag",
"Sb",
"C",
"N",
"O",
"F"
],
"chemical_system": "Ag-C-F-N-O-Sb",
"density": 2.528851476109752,
"density_atomic": 0.060467917450006986,
"volume": 661.5078158276374,
"volume_molar": 9.95923295188547,
"formula_full": "Ag2 Sb2 C12 N8 O4 F12",
"formula_reduced": "AgSbC6N4(OF3)2",
"formula_anonymous": "ABC2D4E6F6",
"energy": -271.30193405,
"energy_per_atom": -6.78254835125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.12193405,
"band_gap": 1.4559,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.276000Z",
"spacegroup": 15
},
{
"id": "mp-1234288",
"created_at": "2022-09-04T14:40:41.752784Z",
"structure_string": "Rb4 Mg1 V4 Cu2 P4 O24\n1.0\n5.368892 -0.068433 0.010976\n-0.767190 9.447879 -0.006127\n0.028014 -0.001570 11.897959\nRb Mg V Cu P O\n4 1 4 2 4 24\ndirect\n0.468588 0.071309 0.410139 Rb\n0.577329 0.869721 0.655015 Rb\n0.535420 0.395420 0.845549 Rb\n0.433641 0.637162 0.129927 Rb\n0.335153 0.265542 0.192746 Mg\n0.050091 0.743048 0.885394 V\n0.917508 0.242360 0.089330 V\n0.941741 0.749396 0.390162 V\n0.059908 0.249054 0.609395 V\n0.497359 0.997245 0.995015 Cu\n0.493730 0.495631 0.501122 Cu\n0.020436 0.082420 0.857759 P\n0.992846 0.920974 0.137058 P\n0.961587 0.411687 0.367248 P\n0.020886 0.581989 0.634911 P\n0.098776 0.081370 0.160135 O\n0.043000 0.311571 0.273878 O\n0.116271 0.859559 0.471585 O\n0.640244 0.310428 0.124915 O\n0.907104 0.123886 0.531931 O\n0.881844 0.621822 0.960916 O\n0.838260 0.131153 0.952110 O\n0.940627 0.426530 0.672535 O\n0.954149 0.680512 0.733479 O\n0.847195 0.618194 0.534095 O\n0.677263 0.382192 0.390516 O\n0.129721 0.382036 0.470680 O\n0.051901 0.832103 0.240924 O\n0.147991 0.869291 0.035841 O\n0.648917 0.791795 0.386195 O\n0.297355 0.103850 0.889773 O\n0.175493 0.350262 0.052283 O\n0.710569 0.916183 0.113697 O\n0.362285 0.224332 0.615713 O\n0.348222 0.709278 0.880405 O\n0.933046 0.923976 0.833930 O\n0.301884 0.605238 0.607050 O\n0.032977 0.567496 0.327757 O\n0.958684 0.172318 0.755552 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"V",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P-Rb-V",
"density": 3.3186835613553427,
"density_atomic": 0.0646881896919056,
"volume": 602.8921227467903,
"volume_molar": 9.30949032378556,
"formula_full": "Rb4 Mg1 V4 Cu2 P4 O24",
"formula_reduced": "Rb4MgV4Cu2(PO6)4",
"formula_anonymous": "AB2C4D4E4F24",
"energy": -282.61004374000004,
"energy_per_atom": -7.246411377948719,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.32204374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8726571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.206000Z",
"spacegroup": 1
},
{
"id": "mp-1205281",
"created_at": "2022-09-04T14:40:40.883801Z",
"structure_string": "Cu12 Mo2 C40 S8 N10 Cl18\n1.0\n5.255724 -9.224080 0.000000\n5.255724 9.224080 0.000000\n0.000000 0.000000 19.603763\nCu Mo C S N Cl\n12 2 40 8 10 18\ndirect\n0.000949 0.241322 0.060270 Cu\n0.241322 0.000949 0.060270 Cu\n0.760410 0.760410 0.059541 Cu\n0.999051 0.758678 0.560270 Cu\n0.758678 0.999051 0.560270 Cu\n0.239590 0.239590 0.559541 Cu\n0.795298 0.000948 0.202318 Cu\n0.206737 0.206737 0.201954 Cu\n0.000948 0.795298 0.202318 Cu\n0.204702 0.999052 0.702318 Cu\n0.793263 0.793263 0.701954 Cu\n0.999052 0.204702 0.702318 Cu\n0.999960 0.999960 0.122017 Mo\n0.000040 0.000040 0.622017 Mo\n0.985819 0.333828 0.430521 C\n0.333828 0.985819 0.430521 C\n0.635802 0.635802 0.428927 C\n0.014181 0.666172 0.930521 C\n0.666172 0.014181 0.930521 C\n0.364198 0.364198 0.928927 C\n0.997962 0.235086 0.379443 C\n0.235086 0.997962 0.379443 C\n0.760300 0.760300 0.390914 C\n0.002038 0.764914 0.879443 C\n0.764914 0.002038 0.879443 C\n0.239700 0.239700 0.890914 C\n0.899224 0.335202 0.370869 C\n0.436551 0.101284 0.381625 C\n0.664052 0.563758 0.370217 C\n0.335202 0.899224 0.370869 C\n0.101284 0.436551 0.381625 C\n0.563758 0.664052 0.370217 C\n0.100776 0.664798 0.870869 C\n0.563449 0.898716 0.881625 C\n0.335948 0.436242 0.870217 C\n0.664798 0.100776 0.870869 C\n0.898716 0.563449 0.881625 C\n0.436242 0.335948 0.870217 C\n0.340196 0.570230 0.123006 C\n0.229840 0.657829 0.130291 C\n0.431312 0.770764 0.127512 C\n0.570230 0.340196 0.123006 C\n0.657829 0.229840 0.130291 C\n0.770764 0.431312 0.127512 C\n0.659804 0.429770 0.623006 C\n0.770160 0.342171 0.630291 C\n0.568688 0.229236 0.627512 C\n0.429770 0.659804 0.623006 C\n0.342171 0.770160 0.630291 C\n0.229236 0.568688 0.627512 C\n0.337653 0.661648 0.180467 C\n0.661648 0.337653 0.180467 C\n0.662347 0.338352 0.680467 C\n0.338352 0.662347 0.680467 C\n0.000098 0.000098 0.238219 S\n0.999902 0.999902 0.738219 S\n0.798579 0.999984 0.085034 S\n0.202975 0.202975 0.084819 S\n0.999984 0.798579 0.085034 S\n0.201421 0.000016 0.585034 S\n0.797025 0.797025 0.584819 S\n0.000016 0.201421 0.585034 S\n0.011963 0.339618 0.324882 N\n0.339618 0.011963 0.324882 N\n0.686849 0.686849 0.325854 N\n0.988037 0.660382 0.824882 N\n0.660382 0.988037 0.824882 N\n0.313151 0.313151 0.825854 N\n0.330104 0.671810 0.073916 N\n0.671810 0.330104 0.073916 N\n0.669896 0.328190 0.573916 N\n0.328190 0.669896 0.573916 N\n0.995252 0.328668 0.964462 Cl\n0.328668 0.995252 0.964462 Cl\n0.666157 0.666157 0.964372 Cl\n0.004748 0.671332 0.464462 Cl\n0.671332 0.004748 0.464462 Cl\n0.333843 0.333843 0.464372 Cl\n0.648063 0.999793 0.273591 Cl\n0.357283 0.357283 0.271790 Cl\n0.999793 0.648063 0.273591 Cl\n0.351937 0.000207 0.773591 Cl\n0.642717 0.642717 0.771790 Cl\n0.000207 0.351937 0.773591 Cl\n0.999535 0.320864 0.164538 Cl\n0.320864 0.999535 0.164538 Cl\n0.678699 0.678699 0.163767 Cl\n0.000465 0.679136 0.664538 Cl\n0.679136 0.000465 0.664538 Cl\n0.321301 0.321301 0.663767 Cl\n",
"nsites": 90,
"nelements": 6,
"elements": [
"Cu",
"Mo",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-Mo-N-S",
"density": 2.157500173021674,
"density_atomic": 0.04734972476337599,
"volume": 1900.7502250491032,
"volume_molar": 12.718428227608197,
"formula_full": "Cu12 Mo2 C40 S8 N10 Cl18",
"formula_reduced": "Cu6MoC20S4N5Cl9",
"formula_anonymous": "AB4C5D6E9F20",
"energy": -491.47048367,
"energy_per_atom": -5.460783151888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.78448367,
"band_gap": 0.1064,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0879598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.510000Z",
"spacegroup": 36
},
{
"id": "mp-1224471",
"created_at": "2022-09-04T14:40:40.474458Z",
"structure_string": "Li28 Ce10 Si22 N38 O14 F4\n1.0\n0.000000 7.695203 0.000000\n0.000000 0.000000 10.096084\n17.248509 0.000000 0.000000\nLi Ce Si N O F\n28 10 22 38 14 4\ndirect\n0.750000 0.755754 0.065791 Li\n0.750000 0.750958 0.435930 Li\n0.250000 0.249042 0.935930 Li\n0.250000 0.244246 0.565791 Li\n0.750000 0.456702 0.012490 Li\n0.750000 0.455111 0.487615 Li\n0.250000 0.544889 0.987615 Li\n0.250000 0.543298 0.512490 Li\n0.750000 0.528072 0.851896 Li\n0.750000 0.527636 0.647984 Li\n0.250000 0.472364 0.147984 Li\n0.250000 0.471928 0.351896 Li\n0.411700 0.010558 0.827091 Li\n0.403182 0.013224 0.671419 Li\n0.088300 0.010558 0.827091 Li\n0.096818 0.013224 0.671419 Li\n0.596818 0.986776 0.171419 Li\n0.588300 0.989442 0.327091 Li\n0.903182 0.986776 0.171419 Li\n0.911700 0.989442 0.327091 Li\n0.497847 0.376557 0.884505 Li\n0.496916 0.376052 0.615153 Li\n0.002153 0.376557 0.884505 Li\n0.003083 0.376052 0.615153 Li\n0.503084 0.623948 0.115153 Li\n0.502153 0.623443 0.384505 Li\n0.996916 0.623948 0.115153 Li\n0.997847 0.623443 0.384505 Li\n0.488887 0.272012 0.249958 Ce\n0.011113 0.272012 0.249958 Ce\n0.511113 0.727988 0.749958 Ce\n0.988887 0.727988 0.749958 Ce\n0.250000 0.815399 0.249978 Ce\n0.750000 0.184601 0.749978 Ce\n0.511264 0.997827 0.004308 Ce\n0.488736 0.002173 0.504308 Ce\n0.988736 0.997827 0.004308 Ce\n0.011264 0.002173 0.504308 Ce\n0.454907 0.302907 0.064256 Si\n0.454918 0.302913 0.435761 Si\n0.045093 0.302907 0.064256 Si\n0.045082 0.302913 0.435761 Si\n0.545082 0.697087 0.935761 Si\n0.545093 0.697093 0.564256 Si\n0.954918 0.697087 0.935761 Si\n0.954907 0.697093 0.564256 Si\n0.250000 0.081445 0.148539 Si\n0.250000 0.081669 0.351639 Si\n0.750000 0.918331 0.851639 Si\n0.750000 0.918555 0.648539 Si\n0.250000 0.771131 0.066856 Si\n0.250000 0.771311 0.433085 Si\n0.750000 0.228689 0.933085 Si\n0.750000 0.228869 0.566856 Si\n0.750000 0.478444 0.157889 Si\n0.750000 0.478422 0.342064 Si\n0.250000 0.521578 0.842064 Si\n0.250000 0.521556 0.657889 Si\n0.750000 0.740923 0.250173 Si\n0.250000 0.259077 0.750173 Si\n0.560458 0.424015 0.117824 N\n0.560143 0.423674 0.381743 N\n0.939542 0.424015 0.117824 N\n0.939857 0.423674 0.381743 N\n0.439857 0.576326 0.881743 N\n0.439542 0.575985 0.617824 N\n0.060143 0.576326 0.881743 N\n0.060458 0.575985 0.617824 N\n0.556261 0.254672 0.979082 N\n0.557616 0.256345 0.520706 N\n0.943739 0.254672 0.979082 N\n0.942384 0.256345 0.520706 N\n0.442384 0.743655 0.020706 N\n0.443739 0.745328 0.479082 N\n0.057616 0.743655 0.020706 N\n0.056261 0.745328 0.479082 N\n0.750000 0.647367 0.166180 N\n0.750000 0.647510 0.334368 N\n0.250000 0.352490 0.834368 N\n0.250000 0.352633 0.666180 N\n0.557449 0.843298 0.878377 N\n0.558117 0.842239 0.622405 N\n0.942551 0.843298 0.878377 N\n0.941883 0.842239 0.622405 N\n0.441883 0.157761 0.122405 N\n0.442551 0.156702 0.378377 N\n0.058117 0.157761 0.122405 N\n0.057449 0.156702 0.378377 N\n0.750000 0.934516 0.750101 N\n0.250000 0.065484 0.250101 N\n0.250000 0.361625 0.041111 N\n0.250000 0.361681 0.458533 N\n0.750000 0.638319 0.958533 N\n0.750000 0.638375 0.541111 N\n0.250000 0.927828 0.105227 N\n0.250000 0.927662 0.394441 N\n0.750000 0.072338 0.894441 N\n0.750000 0.072172 0.605227 N\n0.250000 0.589831 0.749931 O\n0.750000 0.410169 0.249931 O\n0.750000 0.334919 0.856619 O\n0.750000 0.334503 0.643630 O\n0.250000 0.665497 0.143630 O\n0.250000 0.665081 0.356619 O\n0.573560 0.842923 0.250489 O\n0.926440 0.842923 0.250489 O\n0.426440 0.157077 0.750489 O\n0.073560 0.157077 0.750489 O\n0.750000 0.951619 0.078608 O\n0.250000 0.048381 0.578608 O\n0.750000 0.609747 0.749906 O\n0.250000 0.390253 0.249906 O\n0.750000 0.946603 0.412247 F\n0.250000 0.053397 0.912247 F\n0.750000 0.093044 0.251013 F\n0.250000 0.906956 0.751013 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Li",
"Ce",
"Si",
"N",
"O",
"F"
],
"chemical_system": "Ce-F-Li-N-O-Si",
"density": 3.7739963337603846,
"density_atomic": 0.08656321805165328,
"volume": 1340.0610861160621,
"volume_molar": 6.956928006542593,
"formula_full": "Li28 Ce10 Si22 N38 O14 F4",
"formula_reduced": "Li14Ce5Si11N19O7F2",
"formula_anonymous": "A2B5C7D11E14F19",
"energy": -838.16513183,
"energy_per_atom": -7.225561481293103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.98113183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0307271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.800000Z",
"spacegroup": 31
},
{
"id": "mp-1234876",
"created_at": "2022-09-04T14:40:38.208889Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n7.905167 -0.706223 -1.854533\n-3.210242 7.067372 -0.104652\n0.066636 -0.029311 4.983462\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.525719 0.892880 0.673814 Ca\n0.175685 0.676736 0.119005 Al\n0.827222 0.324244 0.794325 Al\n0.154112 0.498953 0.670174 H\n0.864942 0.467903 0.297330 H\n0.062959 0.850633 0.735256 H\n0.823505 0.138628 0.188682 H\n0.796730 0.755101 0.124385 Pb\n0.186483 0.151476 0.248330 Pb\n0.095236 0.477676 0.827166 O\n0.912439 0.510072 0.128154 O\n0.087300 0.850826 0.937110 O\n0.855380 0.125663 0.010795 O\n0.246721 0.860455 0.426039 F\n0.766108 0.136836 0.497737 F\n0.274636 0.563676 0.395349 F\n0.778230 0.475807 0.554192 F\n0.418543 0.814439 0.068205 F\n0.575133 0.196515 0.803951 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ca",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.2813008951081,
"density_atomic": 0.0709481691145052,
"volume": 267.8011319691052,
"volume_molar": 8.488084802133093,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "CaAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -108.88744887,
"energy_per_atom": -5.730918361578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.36744887,
"band_gap": 0.7031000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.543000Z",
"spacegroup": 1
},
{
"id": "mp-1235672",
"created_at": "2022-09-04T14:40:41.012067Z",
"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n-0.040170 -6.028034 -0.003536\n4.709212 -2.983936 -2.213226\n4.811295 -2.979475 5.511333\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.096479 0.469801 0.492279 Ba\n0.523839 0.793990 0.641625 Li\n0.587274 0.106587 0.745056 V\n0.429780 0.910217 0.244471 V\n0.007470 0.020699 0.991269 Ni\n0.002622 0.505447 0.004159 Ni\n0.518494 0.500761 0.993928 Ni\n0.195672 0.765120 0.729404 H\n0.735939 0.223452 0.282347 H\n0.229171 0.246007 0.832565 O\n0.740443 0.261011 0.799277 O\n0.772294 0.779739 0.178310 O\n0.298137 0.778727 0.161554 O\n0.729824 0.734023 0.822550 O\n0.296656 0.262594 0.173615 O\n0.330932 0.804112 0.489228 O\n0.590266 0.133657 0.510251 O\n0.211401 0.733685 0.858473 O\n0.797056 0.282873 0.141306 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Li",
"V",
"Ni",
"H",
"O"
],
"chemical_system": "Ba-H-Li-Ni-O-V",
"density": 4.378636485703541,
"density_atomic": 0.08575339139023358,
"volume": 221.56558116212187,
"volume_molar": 7.02262693331317,
"formula_full": "Ba1 Li1 V2 Ni3 H2 O10",
"formula_reduced": "BaLiV2Ni3(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -130.69771939,
"energy_per_atom": -6.87882733631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.80471939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0457946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.379000Z",
"spacegroup": 1
}
]
}