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=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12182",
"results": [
{
"id": "mp-708964",
"created_at": "2022-09-04T14:46:58.171070Z",
"structure_string": "Al8 P8 H32 C8 N4 O32 F4\n1.0\n12.890899 0.000000 0.000000\n0.000000 8.689558 0.000000\n0.000000 3.722207 8.788170\nAl P H C N O F\n8 8 32 8 4 32 4\ndirect\n0.598425 0.090508 0.434812 Al\n0.098425 0.409492 0.565188 Al\n0.401575 0.909492 0.565188 Al\n0.901575 0.590508 0.434812 Al\n0.882653 0.319252 0.128279 Al\n0.382653 0.180748 0.871721 Al\n0.117347 0.680748 0.871721 Al\n0.617347 0.819252 0.128279 Al\n0.450453 0.018875 0.217100 P\n0.950453 0.481125 0.782900 P\n0.549547 0.981125 0.782900 P\n0.049547 0.518875 0.217100 P\n0.712561 0.454767 0.293616 P\n0.212561 0.045233 0.706384 P\n0.287439 0.545233 0.706384 P\n0.787439 0.954767 0.293616 P\n0.258219 0.410296 0.309438 H\n0.758219 0.089704 0.690562 H\n0.741781 0.589704 0.690562 H\n0.241781 0.910296 0.309438 H\n0.356901 0.272792 0.336988 H\n0.856901 0.227208 0.663012 H\n0.643099 0.727208 0.663012 H\n0.143099 0.772792 0.336988 H\n0.357755 0.591985 0.372690 H\n0.857755 0.908015 0.627310 H\n0.642245 0.408015 0.627310 H\n0.142245 0.091985 0.372690 H\n0.311526 0.437656 0.059708 H\n0.811526 0.062344 0.940292 H\n0.688474 0.562344 0.940292 H\n0.188474 0.937656 0.059708 H\n0.474407 0.510512 0.325094 H\n0.974407 0.989488 0.674906 H\n0.525593 0.489488 0.674906 H\n0.025593 0.010512 0.325094 H\n0.365558 0.610836 0.092288 H\n0.865558 0.889164 0.907712 H\n0.634442 0.389164 0.907712 H\n0.134442 0.110836 0.092288 H\n0.406814 0.391925 0.496484 H\n0.906814 0.108075 0.503516 H\n0.593186 0.608075 0.503516 H\n0.093186 0.891925 0.496484 H\n0.444322 0.432128 0.117035 H\n0.944322 0.067872 0.882965 H\n0.555678 0.567872 0.882965 H\n0.055678 0.932128 0.117035 H\n0.365962 0.474770 0.128142 C\n0.865962 0.025230 0.871858 C\n0.634038 0.525230 0.871858 C\n0.134038 0.974770 0.128142 C\n0.398211 0.479319 0.378667 C\n0.898211 0.020681 0.621333 C\n0.601789 0.520681 0.621333 C\n0.101789 0.979319 0.378667 C\n0.338029 0.398509 0.292521 N\n0.838029 0.101491 0.707479 N\n0.661971 0.601491 0.707479 N\n0.161971 0.898509 0.292521 N\n0.644159 0.304040 0.380044 O\n0.144159 0.195960 0.619956 O\n0.355841 0.695960 0.619956 O\n0.855841 0.804040 0.380044 O\n0.780236 0.496936 0.405684 O\n0.280236 0.003064 0.594316 O\n0.219764 0.503064 0.594316 O\n0.719764 0.996936 0.405684 O\n0.779460 0.424097 0.171987 O\n0.279460 0.075903 0.828013 O\n0.220540 0.575903 0.828013 O\n0.720540 0.924097 0.171987 O\n0.536950 0.127348 0.242471 O\n0.036950 0.372652 0.757529 O\n0.463050 0.872652 0.757529 O\n0.963050 0.627348 0.242471 O\n0.370083 0.961172 0.349337 O\n0.870083 0.538828 0.650663 O\n0.629917 0.038828 0.650663 O\n0.129917 0.461172 0.349337 O\n0.388030 0.120041 0.070588 O\n0.888030 0.379959 0.929412 O\n0.611970 0.879959 0.929412 O\n0.111970 0.620041 0.070588 O\n0.497986 0.864095 0.195482 O\n0.997986 0.635905 0.804518 O\n0.502014 0.135905 0.804518 O\n0.002014 0.364095 0.195482 O\n0.638866 0.602745 0.205545 O\n0.138866 0.897255 0.794455 O\n0.361134 0.397255 0.794455 O\n0.861134 0.102745 0.205545 O\n0.462348 0.130408 0.490421 F\n0.962348 0.369592 0.509579 F\n0.537652 0.869592 0.509579 F\n0.037652 0.630408 0.490421 F\n",
"nsites": 96,
"nelements": 7,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O-P",
"density": 2.0848862155837824,
"density_atomic": 0.09751959558066947,
"volume": 984.4175360693283,
"volume_molar": 6.17531350918945,
"formula_full": "Al8 P8 H32 C8 N4 O32 F4",
"formula_reduced": "Al2P2H8C2NO8F",
"formula_anonymous": "ABC2D2E2F8G8",
"energy": -630.71805464,
"energy_per_atom": -6.569979735833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.44205464,
"band_gap": 5.4001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.923000Z",
"spacegroup": 14
},
{
"id": "mp-643643",
"created_at": "2022-09-04T14:46:58.995997Z",
"structure_string": "Ba4 H8 C4 S4 N4 Cl4 O4\n1.0\n4.820108 0.000000 0.000000\n0.000000 5.917678 0.000000\n0.000000 0.000000 20.418475\nBa H C S N Cl O\n4 8 4 4 4 4 4\ndirect\n0.250000 0.761826 0.082592 Ba\n0.250000 0.261826 0.417408 Ba\n0.750000 0.238174 0.917408 Ba\n0.750000 0.738174 0.582592 Ba\n0.087654 0.888449 0.243255 H\n0.412346 0.388449 0.256745 H\n0.587654 0.111551 0.756745 H\n0.912346 0.611551 0.743255 H\n0.912346 0.111551 0.756745 H\n0.587654 0.611551 0.743255 H\n0.412346 0.888449 0.243255 H\n0.087654 0.388449 0.256745 H\n0.750000 0.194643 0.144388 C\n0.750000 0.694643 0.355612 C\n0.250000 0.805357 0.855612 C\n0.250000 0.305357 0.644388 C\n0.750000 0.458387 0.168838 S\n0.750000 0.958387 0.331162 S\n0.250000 0.541613 0.831162 S\n0.250000 0.041613 0.668838 S\n0.750000 0.003318 0.127513 N\n0.750000 0.503318 0.372487 N\n0.250000 0.996682 0.872487 N\n0.250000 0.496682 0.627513 N\n0.250000 0.262087 0.021084 Cl\n0.250000 0.762087 0.478916 Cl\n0.750000 0.737913 0.978916 Cl\n0.750000 0.237913 0.521084 Cl\n0.250000 0.853610 0.215960 O\n0.250000 0.353610 0.284040 O\n0.750000 0.146390 0.784040 O\n0.750000 0.646390 0.715960 O\n",
"nsites": 32,
"nelements": 7,
"elements": [
"Ba",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Ba-C-Cl-H-N-O-S",
"density": 2.8383348946671045,
"density_atomic": 0.05494378528636879,
"volume": 582.4134582867737,
"volume_molar": 10.960549457254185,
"formula_full": "Ba4 H8 C4 S4 N4 Cl4 O4",
"formula_reduced": "BaH2CSNClO",
"formula_anonymous": "ABCDEFG2",
"energy": -191.73275138,
"energy_per_atom": -5.991648480625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.07275138,
"band_gap": 4.8714,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.532000Z",
"spacegroup": 62
},
{
"id": "mp-1235631",
"created_at": "2022-09-04T14:46:42.834909Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.894985 0.000000 0.000000\n0.000000 4.022411 0.133837\n0.000000 0.440627 13.047663\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.428506 0.758995 Ba\n0.500000 0.570140 0.219629 Sr\n0.500000 0.860675 0.928276 Li\n0.500000 0.497391 0.485141 Nd\n0.000000 0.192155 0.024409 Tl\n0.000000 0.971184 0.607745 Cu\n0.000000 0.023597 0.359520 Cu\n0.500000 0.970553 0.613643 O\n0.000000 0.470650 0.609442 O\n0.500000 0.020778 0.376281 O\n0.000000 0.520563 0.369103 O\n0.000000 0.976424 0.863929 O\n0.000000 0.013302 0.185328 O\n0.500000 0.481751 0.015226 O\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Ba",
"Sr",
"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.665226800481723,
"density_atomic": 0.06856324083163767,
"volume": 204.19104800454343,
"volume_molar": 8.783337378680555,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.91931696,
"energy_per_atom": -6.065665497142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.11031696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.294000Z",
"spacegroup": 6
},
{
"id": "mp-707176",
"created_at": "2022-09-04T14:48:26.686160Z",
"structure_string": "Na2 Ca4 Al4 P4 H10 O22 F8\n1.0\n10.788991 0.000000 0.000000\n0.000000 5.530614 0.000000\n0.000000 2.569571 9.233817\nNa Ca Al P H O F\n2 4 4 4 10 22 8\ndirect\n0.250000 0.793013 0.686479 Na\n0.750000 0.206987 0.313521 Na\n0.915924 0.761603 0.143429 Ca\n0.415924 0.238397 0.856571 Ca\n0.084076 0.238397 0.856571 Ca\n0.584076 0.761603 0.143429 Ca\n0.094607 0.228463 0.258064 Al\n0.594607 0.771537 0.741936 Al\n0.905393 0.771537 0.741936 Al\n0.405393 0.228463 0.258064 Al\n0.250000 0.627607 0.043950 P\n0.750000 0.372393 0.956050 P\n0.250000 0.358330 0.508632 P\n0.750000 0.641670 0.491368 P\n0.250000 0.018545 0.152003 H\n0.750000 0.981455 0.847997 H\n0.518803 0.827246 0.436920 H\n0.018803 0.172754 0.563080 H\n0.481197 0.172754 0.563080 H\n0.981197 0.827246 0.436920 H\n0.378365 0.773876 0.391410 H\n0.878365 0.226124 0.608590 H\n0.621635 0.226124 0.608590 H\n0.121635 0.773876 0.391410 H\n0.250000 0.912718 0.972088 O\n0.750000 0.087282 0.027912 O\n0.250000 0.101583 0.231362 O\n0.750000 0.898417 0.768638 O\n0.250000 0.237882 0.674962 O\n0.750000 0.762118 0.325038 O\n0.250000 0.645877 0.470369 O\n0.750000 0.354123 0.529631 O\n0.250000 0.476009 0.928992 O\n0.750000 0.523991 0.071008 O\n0.457831 0.869791 0.354333 O\n0.957831 0.130209 0.645667 O\n0.542169 0.130209 0.645667 O\n0.042169 0.869791 0.354333 O\n0.366701 0.261067 0.444042 O\n0.866701 0.738933 0.555958 O\n0.633299 0.738933 0.555958 O\n0.133299 0.261067 0.444042 O\n0.367688 0.557265 0.143659 O\n0.867688 0.442735 0.856341 O\n0.632312 0.442735 0.856341 O\n0.132312 0.557265 0.143659 O\n0.466610 0.142278 0.096159 F\n0.966610 0.857722 0.903841 F\n0.533390 0.857722 0.903841 F\n0.033390 0.142278 0.096159 F\n0.442061 0.655581 0.716808 F\n0.942061 0.344419 0.283192 F\n0.557939 0.344419 0.283192 F\n0.057939 0.655581 0.716808 F\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-Na-O-P",
"density": 2.8696332797338187,
"density_atomic": 0.09800727564825865,
"volume": 550.9795027238822,
"volume_molar": 6.144585409774116,
"formula_full": "Na2 Ca4 Al4 P4 H10 O22 F8",
"formula_reduced": "NaCa2Al2P2H5O11F4",
"formula_anonymous": "AB2C2D2E4F5G11",
"energy": -357.41403927,
"energy_per_atom": -6.618778505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.60403927,
"band_gap": 5.4846,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:22.988000Z",
"spacegroup": 11
},
{
"id": "mp-720410",
"created_at": "2022-09-04T14:48:23.350874Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n7.144030 0.000000 0.000000\n-1.655677 10.404315 0.000000\n-0.142210 -0.554322 12.324510\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.221469 0.340097 0.095135 K\n0.778531 0.659903 0.904865 K\n0.728671 0.450454 0.351211 K\n0.271329 0.549546 0.648789 K\n0.611023 0.977687 0.109214 Na\n0.388977 0.022313 0.890786 Na\n0.089763 0.880319 0.407016 Ca\n0.910237 0.119681 0.592984 Ca\n0.590209 0.874168 0.419990 Ca\n0.409791 0.125832 0.580010 Ca\n0.102299 0.987185 0.100127 Ti\n0.897701 0.012815 0.899873 Ti\n0.126232 0.869304 0.692465 Si\n0.873768 0.130696 0.307535 Si\n0.574981 0.871292 0.701259 Si\n0.425019 0.128708 0.298741 Si\n0.804046 0.685145 0.586129 Si\n0.195954 0.314855 0.413871 Si\n0.003728 0.316163 0.817035 Si\n0.996272 0.683837 0.182965 Si\n0.431838 0.310006 0.812103 Si\n0.568162 0.689994 0.187897 Si\n0.734031 0.397670 0.649622 Si\n0.265969 0.602330 0.350378 Si\n0.719857 0.275538 0.988681 Si\n0.280143 0.724462 0.011319 Si\n0.300036 0.741024 0.829812 H\n0.699964 0.258976 0.170188 H\n0.003485 0.724581 0.658231 O\n0.996515 0.275419 0.341769 O\n0.051045 0.920987 0.806581 O\n0.948955 0.079013 0.193419 O\n0.128229 0.965187 0.593660 O\n0.871771 0.034813 0.406340 O\n0.341053 0.833718 0.719697 O\n0.658947 0.166282 0.280303 O\n0.665981 0.918053 0.819452 O\n0.334019 0.081947 0.180548 O\n0.618102 0.969479 0.604028 O\n0.381898 0.030521 0.395972 O\n0.632062 0.728155 0.662313 O\n0.367938 0.271845 0.337687 O\n0.814520 0.744206 0.468547 O\n0.185480 0.255794 0.531453 O\n0.761535 0.526270 0.575639 O\n0.238465 0.473730 0.424361 O\n0.931882 0.408038 0.723612 O\n0.068118 0.591962 0.276388 O\n0.911194 0.356390 0.933698 O\n0.088806 0.643610 0.066302 O\n0.942020 0.165806 0.784366 O\n0.057980 0.834194 0.215634 O\n0.232134 0.368149 0.829132 O\n0.767866 0.631851 0.170868 O\n0.409057 0.168279 0.760365 O\n0.590943 0.831721 0.239635 O\n0.532929 0.327083 0.935041 O\n0.467071 0.672917 0.064959 O\n0.560308 0.416899 0.734585 O\n0.439692 0.583101 0.265415 O\n0.696394 0.269099 0.573657 O\n0.303606 0.730901 0.426343 O\n0.727425 0.326690 0.116772 O\n0.272575 0.673310 0.883228 O\n0.711754 0.121847 0.971385 O\n0.288246 0.878153 0.028615 O\n0.117990 0.097952 0.986488 O\n0.882010 0.902048 0.013512 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
"K",
"Na",
"Ca",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.707442201742065,
"density_atomic": 0.0742305176554341,
"volume": 916.0652808006115,
"volume_molar": 8.112755979897363,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -524.99693426,
"energy_per_atom": -7.720543150882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.51693426,
"band_gap": 3.4517,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:16.058000Z",
"spacegroup": 2
},
{
"id": "mp-1198363",
"created_at": "2022-09-04T14:48:25.936841Z",
"structure_string": "K8 U4 H16 C16 S4 N4 O40\n1.0\n15.120840 0.000000 0.000000\n0.000000 8.116682 0.000000\n0.000000 6.541349 11.195409\nK U H C S N O\n8 4 16 16 4 4 40\ndirect\n0.191560 0.710792 0.243132 K\n0.308440 0.710792 0.743132 K\n0.808440 0.289208 0.756868 K\n0.691560 0.289208 0.256868 K\n0.124061 0.311311 0.112444 K\n0.375939 0.311311 0.612444 K\n0.875939 0.688689 0.887556 K\n0.624061 0.688689 0.387556 K\n0.418698 0.122535 0.181455 U\n0.081302 0.122535 0.681455 U\n0.581302 0.877465 0.818545 U\n0.918698 0.877465 0.318545 U\n0.256236 0.276889 0.325005 H\n0.243764 0.276889 0.825005 H\n0.743764 0.723111 0.674995 H\n0.756236 0.723111 0.174995 H\n0.158451 0.289171 0.363489 H\n0.341549 0.289171 0.863489 H\n0.841549 0.710829 0.636511 H\n0.658451 0.710829 0.136511 H\n0.100197 0.619982 0.851276 H\n0.399803 0.619982 0.351276 H\n0.899803 0.380018 0.148724 H\n0.600197 0.380018 0.648724 H\n0.110401 0.442687 0.834504 H\n0.389599 0.442687 0.334504 H\n0.889599 0.557313 0.165496 H\n0.610401 0.557313 0.665496 H\n0.333639 0.597279 0.037499 C\n0.166361 0.597279 0.537499 C\n0.666361 0.402721 0.962501 C\n0.833639 0.402721 0.462501 C\n0.423452 0.827301 0.472831 C\n0.076548 0.827301 0.972831 C\n0.576548 0.172699 0.527169 C\n0.923452 0.172699 0.027169 C\n0.388764 0.019188 0.458620 C\n0.111236 0.019188 0.958620 C\n0.611236 0.980812 0.541380 C\n0.888764 0.980812 0.041380 C\n0.516218 0.905291 0.053249 C\n0.983782 0.905291 0.553249 C\n0.483782 0.094709 0.946751 C\n0.016218 0.094709 0.446751 C\n0.305215 0.816727 0.980033 S\n0.194785 0.816727 0.480033 S\n0.694785 0.183273 0.019967 S\n0.805215 0.183273 0.519967 S\n0.353795 0.433652 0.079195 N\n0.146205 0.433652 0.579195 N\n0.646205 0.566348 0.920805 N\n0.853795 0.566348 0.420805 N\n0.311291 0.023331 0.179633 O\n0.188709 0.023331 0.679633 O\n0.688709 0.976669 0.820367 O\n0.811291 0.976669 0.320367 O\n0.526282 0.218271 0.184255 O\n0.973718 0.218271 0.684255 O\n0.473718 0.781729 0.815745 O\n0.026282 0.781729 0.315745 O\n0.445788 0.840134 0.372134 O\n0.054212 0.840134 0.872134 O\n0.554212 0.159866 0.627866 O\n0.945788 0.159866 0.127866 O\n0.376239 0.152353 0.347928 O\n0.123761 0.152353 0.847928 O\n0.623761 0.847647 0.652072 O\n0.876239 0.847647 0.152072 O\n0.427458 0.681133 0.572685 O\n0.072542 0.681133 0.072685 O\n0.572542 0.318867 0.427315 O\n0.927458 0.318867 0.927315 O\n0.375200 0.035345 0.547240 O\n0.124800 0.035345 0.047240 O\n0.624800 0.964655 0.452760 O\n0.875200 0.964655 0.952760 O\n0.498250 0.873648 0.156791 O\n0.001750 0.873648 0.656791 O\n0.501750 0.126352 0.843209 O\n0.998250 0.126352 0.343209 O\n0.440311 0.203794 0.972384 O\n0.059689 0.203794 0.472384 O\n0.559689 0.796206 0.027616 O\n0.940311 0.796206 0.527616 O\n0.198317 0.335942 0.294454 O\n0.301683 0.335942 0.794454 O\n0.801683 0.664058 0.705546 O\n0.698317 0.664058 0.205546 O\n0.142137 0.522265 0.859069 O\n0.357863 0.522265 0.359069 O\n0.857863 0.477735 0.140931 O\n0.642137 0.477735 0.640931 O\n",
"nsites": 92,
"nelements": 7,
"elements": [
"K",
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-S-U",
"density": 2.7765354645670346,
"density_atomic": 0.06695660330981401,
"volume": 1374.0243001023814,
"volume_molar": 8.994095372692417,
"formula_full": "K8 U4 H16 C16 S4 N4 O40",
"formula_reduced": "K2UH4C4SNO10",
"formula_anonymous": "ABCD2E4F4G10",
"energy": -664.2128482300001,
"energy_per_atom": -7.219704872065218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -633.27684823,
"band_gap": 1.6629,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.124000Z",
"spacegroup": 14
},
{
"id": "mp-1221200",
"created_at": "2022-09-04T14:48:26.029770Z",
"structure_string": "Na8 Li8 Mn2 Fe6 P8 O32 F8\n1.0\n11.122789 0.000000 0.000000\n0.000000 6.440123 0.000000\n0.000000 6.392631 11.627793\nNa Li Mn Fe P O F\n8 8 2 6 8 32 8\ndirect\n0.273476 0.853551 0.153510 Na\n0.773476 0.146449 0.346490 Na\n0.726477 0.660314 0.846845 Na\n0.226477 0.339686 0.653155 Na\n0.726524 0.146449 0.846490 Na\n0.226524 0.853551 0.653510 Na\n0.273523 0.339686 0.153155 Na\n0.773523 0.660314 0.346845 Na\n0.222754 0.342134 0.908059 Li\n0.722754 0.657866 0.591941 Li\n0.777246 0.657866 0.091941 Li\n0.277246 0.342134 0.408059 Li\n0.549365 0.017516 0.232216 Li\n0.049365 0.982484 0.267784 Li\n0.450635 0.982484 0.767784 Li\n0.950635 0.017516 0.732216 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.253946 0.829579 0.419661 P\n0.753946 0.170421 0.080339 P\n0.746054 0.170421 0.580339 P\n0.246054 0.829579 0.919661 P\n0.459789 0.493416 0.756787 P\n0.959789 0.506584 0.743213 P\n0.540211 0.506584 0.243213 P\n0.040211 0.493416 0.256787 P\n0.009395 0.378947 0.869436 O\n0.509395 0.621053 0.630564 O\n0.990605 0.621053 0.130564 O\n0.490605 0.378947 0.369436 O\n0.127677 0.766803 0.481659 O\n0.627677 0.233197 0.018341 O\n0.872323 0.233197 0.518341 O\n0.372323 0.766803 0.981659 O\n0.321197 0.491658 0.758698 O\n0.821197 0.508342 0.741302 O\n0.678803 0.508342 0.241302 O\n0.178803 0.491658 0.258698 O\n0.491214 0.369991 0.180026 O\n0.991214 0.630009 0.319974 O\n0.509386 0.233109 0.816504 O\n0.009386 0.766891 0.683496 O\n0.508786 0.630009 0.819974 O\n0.008786 0.369991 0.680026 O\n0.490614 0.766891 0.183496 O\n0.990614 0.233109 0.316504 O\n0.320366 0.588694 0.462129 O\n0.820366 0.411306 0.037871 O\n0.680333 0.013680 0.537612 O\n0.180333 0.986320 0.962388 O\n0.679634 0.411306 0.537871 O\n0.179634 0.588694 0.962129 O\n0.319667 0.986320 0.462388 O\n0.819667 0.013680 0.037612 O\n0.234497 0.960011 0.289862 O\n0.734497 0.039989 0.210138 O\n0.765503 0.039989 0.710138 O\n0.265503 0.960011 0.789862 O\n0.063246 0.143297 0.106726 F\n0.563246 0.856703 0.393274 F\n0.936754 0.856703 0.893274 F\n0.436754 0.143297 0.606726 F\n0.368422 0.223130 0.028492 F\n0.868422 0.776870 0.471508 F\n0.631578 0.776870 0.971508 F\n0.131578 0.223130 0.528492 F\n",
"nsites": 72,
"nelements": 7,
"elements": [
"Na",
"Li",
"Mn",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-Mn-Na-O-P",
"density": 3.182128745333926,
"density_atomic": 0.08644250503625946,
"volume": 832.923571219953,
"volume_molar": 6.966643039178392,
"formula_full": "Na8 Li8 Mn2 Fe6 P8 O32 F8",
"formula_reduced": "Na4Li4MnFe3P4(O4F)4",
"formula_anonymous": "AB3C4D4E4F4G16",
"energy": -500.30654029,
"energy_per_atom": -6.948701948472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.75454029,
"band_gap": 3.8622,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 34.0000976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.498000Z",
"spacegroup": 14
},
{
"id": "mp-1202925",
"created_at": "2022-09-04T14:48:21.526809Z",
"structure_string": "Sb4 H10 C6 S2 Cl12 O10 F6\n1.0\n14.480530 0.000000 0.000000\n0.000000 7.069092 0.000000\n0.000000 2.615496 9.694213\nSb H C S Cl O F\n4 10 6 2 12 10 6\ndirect\n0.361270 0.660260 0.727167 Sb\n0.861270 0.339740 0.272833 Sb\n0.638730 0.339740 0.272833 Sb\n0.138730 0.660260 0.727167 Sb\n0.311512 0.132483 0.660408 H\n0.811512 0.867517 0.339592 H\n0.688488 0.867517 0.339592 H\n0.188488 0.132483 0.660408 H\n0.250000 0.301766 0.426875 H\n0.750000 0.698234 0.573125 H\n0.188044 0.087550 0.419151 H\n0.688044 0.912450 0.580849 H\n0.811956 0.912450 0.580849 H\n0.311956 0.087550 0.419151 H\n0.250000 0.080044 0.616797 C\n0.750000 0.919956 0.383203 C\n0.250000 0.140710 0.461070 C\n0.750000 0.859290 0.538930 C\n0.250000 0.915846 0.078812 C\n0.750000 0.084154 0.921188 C\n0.250000 0.678188 0.026302 S\n0.750000 0.321812 0.973698 S\n0.384754 0.641322 0.500325 Cl\n0.884754 0.358678 0.499675 Cl\n0.615246 0.358678 0.499675 Cl\n0.115246 0.641322 0.500325 Cl\n0.458323 0.400057 0.830654 Cl\n0.958323 0.599943 0.169346 Cl\n0.541677 0.599943 0.169346 Cl\n0.041677 0.400057 0.830654 Cl\n0.470073 0.908333 0.716647 Cl\n0.970073 0.091667 0.283353 Cl\n0.529927 0.091667 0.283353 Cl\n0.029927 0.908333 0.716647 Cl\n0.250000 0.864552 0.672675 O\n0.750000 0.135448 0.327325 O\n0.250000 0.492940 0.762338 O\n0.750000 0.507060 0.237662 O\n0.335638 0.695092 0.940322 O\n0.835638 0.304908 0.059678 O\n0.664362 0.304908 0.059678 O\n0.164362 0.695092 0.940322 O\n0.250000 0.524774 0.151241 O\n0.750000 0.475226 0.848759 O\n0.250000 0.069450 0.966660 F\n0.750000 0.930550 0.033340 F\n0.325961 0.922520 0.154986 F\n0.825961 0.077480 0.845014 F\n0.674039 0.077480 0.845014 F\n0.174039 0.922520 0.154986 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.230138996156349,
"density_atomic": 0.05038593883092134,
"volume": 992.3403465356392,
"volume_molar": 11.952026497329594,
"formula_full": "Sb4 H10 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H5C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E5F5G6",
"energy": -256.20536394,
"energy_per_atom": -5.1241072787999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.19536394,
"band_gap": 2.6963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.661000Z",
"spacegroup": 11
},
{
"id": "mp-24765",
"created_at": "2022-09-04T14:47:28.312925Z",
"structure_string": "K2 Ho2 H16 Ru2 C12 N12 O8\n1.0\n3.728543 -6.460005 0.000000\n3.728543 6.460005 0.000000\n0.000000 0.000000 14.190377\nK Ho H Ru C N O\n2 2 16 2 12 12 8\ndirect\n0.538510 0.461490 0.250000 K\n0.461490 0.538510 0.750000 K\n0.830892 0.169108 0.250000 Ho\n0.169108 0.830892 0.750000 Ho\n0.790288 0.209712 0.547049 H\n0.209712 0.790288 0.452951 H\n0.790288 0.209712 0.952951 H\n0.899729 0.100271 0.593943 H\n0.100271 0.899729 0.093943 H\n0.100271 0.899729 0.406057 H\n0.899729 0.100271 0.906057 H\n0.209712 0.790288 0.047049 H\n0.032562 0.621691 0.193634 H\n0.967438 0.378309 0.693634 H\n0.621691 0.032562 0.693634 H\n0.378309 0.967438 0.193634 H\n0.032562 0.621691 0.306366 H\n0.967438 0.378309 0.806366 H\n0.378309 0.967438 0.306366 H\n0.621691 0.032562 0.806366 H\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.257092 0.355378 0.089431 C\n0.355378 0.257092 0.589431 C\n0.742908 0.644622 0.589431 C\n0.644622 0.742908 0.089431 C\n0.358404 0.641596 0.561749 C\n0.641596 0.358404 0.061749 C\n0.641596 0.358404 0.438251 C\n0.358404 0.641596 0.938251 C\n0.257092 0.355378 0.410569 C\n0.742908 0.644622 0.910569 C\n0.644622 0.742908 0.410569 C\n0.355378 0.257092 0.910569 C\n0.275098 0.121907 0.855049 N\n0.878093 0.724902 0.644951 N\n0.121907 0.275098 0.144951 N\n0.275098 0.121907 0.644951 N\n0.724902 0.878093 0.144951 N\n0.279200 0.720800 0.896708 N\n0.720800 0.279200 0.396708 N\n0.720800 0.279200 0.103292 N\n0.279200 0.720800 0.603292 N\n0.878093 0.724902 0.855049 N\n0.724902 0.878093 0.355049 N\n0.121907 0.275098 0.355049 N\n0.825764 0.174236 0.891664 O\n0.536030 0.963174 0.750000 O\n0.174236 0.825764 0.108336 O\n0.825764 0.174236 0.608336 O\n0.963174 0.536030 0.250000 O\n0.463970 0.036826 0.250000 O\n0.036826 0.463970 0.750000 O\n0.174236 0.825764 0.391664 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"K",
"Ho",
"H",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ho-K-N-O-Ru",
"density": 2.590750160089964,
"density_atomic": 0.07899467567293031,
"volume": 683.5903754270945,
"volume_molar": 7.623476783339275,
"formula_full": "K2 Ho2 H16 Ru2 C12 N12 O8",
"formula_reduced": "KHoH8RuC6(N3O2)2",
"formula_anonymous": "ABCD4E6F6G8",
"energy": -378.06892597,
"energy_per_atom": -7.001276406851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.24092597,
"band_gap": 3.6899,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.814000Z",
"spacegroup": 63
},
{
"id": "mp-720895",
"created_at": "2022-09-04T14:47:28.353254Z",
"structure_string": "Re4 H88 C16 S16 N32 Cl32 O12\n1.0\n9.072339 0.000000 0.000000\n0.000000 17.011088 0.000000\n0.000000 0.000000 17.794701\nRe H C S N Cl O\n4 88 16 16 32 32 12\ndirect\n0.340407 0.250000 0.561351 Re\n0.159593 0.250000 0.061351 Re\n0.659593 0.750000 0.438649 Re\n0.840407 0.750000 0.938649 Re\n0.905931 0.124405 0.471800 H\n0.594069 0.375595 0.971800 H\n0.094069 0.624405 0.528200 H\n0.405931 0.875595 0.028200 H\n0.094069 0.875595 0.528200 H\n0.405931 0.624405 0.028200 H\n0.905931 0.375595 0.471800 H\n0.594069 0.124405 0.971800 H\n0.891387 0.166547 0.564008 H\n0.608613 0.333453 0.064008 H\n0.108613 0.666547 0.435992 H\n0.391387 0.833453 0.935992 H\n0.108613 0.833453 0.435992 H\n0.391387 0.666547 0.935992 H\n0.891387 0.333453 0.564008 H\n0.608613 0.166547 0.064008 H\n0.828273 0.993789 0.453727 H\n0.671727 0.506211 0.953727 H\n0.171727 0.493789 0.546273 H\n0.328273 0.006211 0.046273 H\n0.171727 0.006211 0.546273 H\n0.328273 0.493789 0.046273 H\n0.828273 0.506211 0.453727 H\n0.671727 0.993789 0.953727 H\n0.754758 0.940878 0.530261 H\n0.745242 0.559122 0.030261 H\n0.245242 0.440878 0.469739 H\n0.254758 0.059122 0.969739 H\n0.245242 0.059122 0.469739 H\n0.254758 0.440878 0.969739 H\n0.754758 0.559122 0.530261 H\n0.745242 0.940878 0.030261 H\n0.341152 0.874231 0.689063 H\n0.158848 0.625769 0.189063 H\n0.658848 0.374231 0.310937 H\n0.841152 0.125769 0.810937 H\n0.658848 0.125769 0.310937 H\n0.841152 0.374231 0.810937 H\n0.341152 0.625769 0.689063 H\n0.158848 0.874231 0.189063 H\n0.517205 0.827494 0.700592 H\n0.982795 0.672506 0.200592 H\n0.482795 0.327494 0.299408 H\n0.017205 0.172506 0.799408 H\n0.482795 0.172506 0.299408 H\n0.017205 0.327494 0.799408 H\n0.517205 0.672506 0.700592 H\n0.982795 0.827494 0.200592 H\n0.333529 0.007179 0.654654 H\n0.166471 0.492821 0.154654 H\n0.666471 0.507179 0.345346 H\n0.833529 0.992821 0.845346 H\n0.666471 0.992821 0.345346 H\n0.833529 0.507179 0.845346 H\n0.333529 0.492821 0.654654 H\n0.166471 0.007179 0.154654 H\n0.499523 0.058056 0.640451 H\n0.000477 0.441944 0.140451 H\n0.500477 0.558056 0.359549 H\n0.999523 0.941944 0.859549 H\n0.500477 0.941944 0.359549 H\n0.999523 0.558056 0.859549 H\n0.499523 0.441944 0.640451 H\n0.000477 0.058056 0.140451 H\n0.612441 0.250000 0.637015 H\n0.887559 0.250000 0.137015 H\n0.387559 0.750000 0.362985 H\n0.112441 0.750000 0.862985 H\n0.485562 0.250000 0.702341 H\n0.014438 0.250000 0.202341 H\n0.514438 0.750000 0.297659 H\n0.985562 0.750000 0.797659 H\n0.523376 0.202962 0.808420 H\n0.976624 0.297038 0.308420 H\n0.476624 0.702962 0.191580 H\n0.023376 0.797038 0.691580 H\n0.476624 0.797038 0.191580 H\n0.023376 0.702962 0.691580 H\n0.523376 0.297038 0.808420 H\n0.976624 0.202962 0.308420 H\n0.171117 0.250000 0.740657 H\n0.328883 0.250000 0.240657 H\n0.828883 0.750000 0.259343 H\n0.671117 0.750000 0.759343 H\n0.244438 0.250000 0.820022 H\n0.255562 0.250000 0.320022 H\n0.755562 0.750000 0.179978 H\n0.744438 0.750000 0.679978 H\n0.821358 0.053342 0.552785 C\n0.678642 0.446658 0.052785 C\n0.178642 0.553342 0.447215 C\n0.321358 0.946658 0.947215 C\n0.178642 0.946658 0.447215 C\n0.321358 0.553342 0.947215 C\n0.821358 0.446658 0.552785 C\n0.678642 0.053342 0.052785 C\n0.519970 0.943195 0.671588 C\n0.980030 0.556805 0.171588 C\n0.480030 0.443195 0.328412 C\n0.019970 0.056805 0.828412 C\n0.480030 0.056805 0.328412 C\n0.019970 0.443195 0.828412 C\n0.519970 0.556805 0.671588 C\n0.980030 0.943195 0.171588 C\n0.774000 0.054372 0.650396 S\n0.726000 0.445628 0.150396 S\n0.226000 0.554372 0.349604 S\n0.274000 0.945628 0.849604 S\n0.226000 0.945628 0.349604 S\n0.274000 0.554372 0.849604 S\n0.774000 0.445628 0.650396 S\n0.726000 0.054372 0.150396 S\n0.716918 0.940177 0.671780 S\n0.783082 0.559823 0.171780 S\n0.283082 0.440177 0.328220 S\n0.216918 0.059823 0.828220 S\n0.283082 0.059823 0.328220 S\n0.216918 0.440177 0.828220 S\n0.716918 0.559823 0.671780 S\n0.783082 0.940177 0.171780 S\n0.880978 0.119109 0.528099 N\n0.619022 0.380891 0.028099 N\n0.119022 0.619109 0.471901 N\n0.380978 0.880891 0.971901 N\n0.119022 0.880891 0.471901 N\n0.380978 0.619109 0.971901 N\n0.880978 0.380891 0.528099 N\n0.619022 0.119109 0.028099 N\n0.801305 0.991124 0.509710 N\n0.698695 0.508876 0.009710 N\n0.198695 0.491124 0.490290 N\n0.301305 0.008876 0.990290 N\n0.198695 0.008876 0.490290 N\n0.301305 0.491124 0.990290 N\n0.801305 0.508876 0.509710 N\n0.698695 0.991124 0.009710 N\n0.454708 0.877382 0.691720 N\n0.045292 0.622618 0.191720 N\n0.545292 0.377382 0.308280 N\n0.954708 0.122618 0.808280 N\n0.545292 0.122618 0.308280 N\n0.954708 0.377382 0.808280 N\n0.454708 0.622618 0.691720 N\n0.045292 0.877382 0.191720 N\n0.446336 0.007282 0.653805 N\n0.053664 0.492718 0.153805 N\n0.553664 0.507282 0.346195 N\n0.946336 0.992718 0.846195 N\n0.553664 0.992718 0.346195 N\n0.946336 0.507282 0.846195 N\n0.446336 0.492718 0.653805 N\n0.053664 0.007282 0.153805 N\n0.213714 0.153120 0.632261 Cl\n0.286286 0.346880 0.132261 Cl\n0.786286 0.653120 0.367739 Cl\n0.713714 0.846880 0.867739 Cl\n0.786286 0.846880 0.367739 Cl\n0.713714 0.653120 0.867739 Cl\n0.213714 0.346880 0.632261 Cl\n0.286286 0.153120 0.132261 Cl\n0.481646 0.151030 0.502337 Cl\n0.018354 0.348970 0.002337 Cl\n0.518354 0.651030 0.497663 Cl\n0.981646 0.848970 0.997663 Cl\n0.518354 0.848970 0.497663 Cl\n0.981646 0.651030 0.997663 Cl\n0.481646 0.348970 0.502337 Cl\n0.018354 0.151030 0.002337 Cl\n0.159868 0.250000 0.465508 Cl\n0.340132 0.250000 0.965508 Cl\n0.840132 0.750000 0.534492 Cl\n0.659868 0.750000 0.034492 Cl\n0.611201 0.083754 0.845684 Cl\n0.888799 0.416246 0.345684 Cl\n0.388799 0.583754 0.154316 Cl\n0.111201 0.916246 0.654316 Cl\n0.388799 0.916246 0.154316 Cl\n0.111201 0.583754 0.654316 Cl\n0.611201 0.416246 0.845684 Cl\n0.888799 0.083754 0.345684 Cl\n0.832724 0.250000 0.654145 Cl\n0.667276 0.250000 0.154145 Cl\n0.167276 0.750000 0.345855 Cl\n0.332724 0.750000 0.845855 Cl\n0.502461 0.250000 0.645298 O\n0.997539 0.250000 0.145298 O\n0.497539 0.750000 0.354702 O\n0.002461 0.750000 0.854702 O\n0.472237 0.250000 0.788283 O\n0.027763 0.250000 0.288283 O\n0.527763 0.750000 0.211717 O\n0.972237 0.750000 0.711717 O\n0.148020 0.250000 0.794531 O\n0.351980 0.250000 0.294531 O\n0.851980 0.750000 0.205469 O\n0.648020 0.750000 0.705469 O\n",
"nsites": 200,
"nelements": 7,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Re-S",
"density": 2.0034859395193028,
"density_atomic": 0.07282624863806597,
"volume": 2746.2625597257643,
"volume_molar": 8.269189849293229,
"formula_full": "Re4 H88 C16 S16 N32 Cl32 O12",
"formula_reduced": "ReH22C4S4N8Cl8O3",
"formula_anonymous": "AB3C4D4E8F8G22",
"energy": -1090.07564303,
"energy_per_atom": -5.45037821515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1042.58364303,
"band_gap": 1.2063,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9985131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.479000Z",
"spacegroup": 62
},
{
"id": "mp-1195334",
"created_at": "2022-09-04T14:47:17.586488Z",
"structure_string": "K8 Cr4 H20 C16 S16 N16 O12\n1.0\n10.720997 0.000000 0.000000\n2.539154 12.733563 0.000000\n1.074910 5.041417 12.042690\nK Cr H C S N O\n8 4 20 16 16 16 12\ndirect\n0.820004 0.075372 0.858928 K\n0.179996 0.924628 0.141072 K\n0.276788 0.807585 0.673307 K\n0.723212 0.192415 0.326693 K\n0.458830 0.389569 0.835551 K\n0.541170 0.610431 0.164449 K\n0.029981 0.276851 0.520204 K\n0.970019 0.723149 0.479796 K\n0.396966 0.096439 0.513640 Cr\n0.603034 0.903561 0.486360 Cr\n0.106937 0.425898 0.958916 Cr\n0.893063 0.574102 0.041084 Cr\n0.522737 0.927334 0.667115 H\n0.477263 0.072666 0.332885 H\n0.896594 0.537965 0.862751 H\n0.103406 0.462035 0.137249 H\n0.043721 0.233895 0.788526 H\n0.956279 0.766105 0.211474 H\n0.921676 0.323823 0.743075 H\n0.078324 0.676177 0.256925 H\n0.992497 0.799493 0.689987 H\n0.007503 0.200507 0.310013 H\n0.023797 0.668122 0.756557 H\n0.976203 0.331878 0.243443 H\n0.485471 0.607032 0.621692 H\n0.514529 0.392968 0.378308 H\n0.359946 0.587883 0.588065 H\n0.640054 0.412117 0.411935 H\n0.602721 0.142455 0.013467 H\n0.397279 0.857545 0.986533 H\n0.520301 0.127580 0.930484 H\n0.479699 0.872420 0.069516 H\n0.289859 0.354041 0.345408 C\n0.710141 0.645959 0.654592 C\n0.177774 0.018283 0.422432 C\n0.822226 0.981717 0.577568 C\n0.283935 0.118100 0.733974 C\n0.716065 0.881900 0.266026 C\n0.576988 0.215220 0.596807 C\n0.423012 0.784780 0.403193 C\n0.949959 0.225424 0.030772 C\n0.050041 0.774576 0.969228 C\n0.316382 0.583930 0.922422 C\n0.683618 0.416070 0.077578 C\n0.162036 0.444873 0.707545 C\n0.837964 0.555127 0.292455 C\n0.307991 0.203259 0.090470 C\n0.692009 0.796741 0.909530 C\n0.249270 0.483720 0.257133 S\n0.750730 0.516280 0.742867 S\n0.068680 0.993524 0.361296 S\n0.931320 0.006476 0.638704 S\n0.270549 0.135545 0.849925 S\n0.729451 0.864455 0.150075 S\n0.647963 0.290637 0.638508 S\n0.352037 0.709363 0.361492 S\n0.886699 0.112066 0.088739 S\n0.113301 0.887934 0.911261 S\n0.431086 0.654132 0.902773 S\n0.568914 0.345868 0.097227 S\n0.181860 0.466808 0.577271 S\n0.818140 0.533192 0.422729 S\n0.389428 0.080259 0.163949 S\n0.610572 0.919741 0.836051 S\n0.320209 0.258997 0.410105 N\n0.679791 0.741003 0.589895 N\n0.256140 0.038444 0.467315 N\n0.743860 0.961556 0.532685 N\n0.290832 0.106628 0.647707 N\n0.709168 0.893372 0.352293 N\n0.527263 0.161600 0.562132 N\n0.472737 0.838400 0.437868 N\n0.995356 0.308530 0.986938 N\n0.004644 0.691470 0.013062 N\n0.232938 0.532037 0.933806 N\n0.767062 0.467963 0.066194 N\n0.150505 0.428361 0.803375 N\n0.849495 0.571639 0.196625 N\n0.249862 0.293090 0.034064 N\n0.750138 0.706910 0.965936 N\n0.478824 0.932541 0.601699 O\n0.521176 0.067459 0.398301 O\n0.961281 0.558738 0.896776 O\n0.038719 0.441262 0.103224 O\n0.965665 0.249028 0.746737 O\n0.034335 0.750972 0.253263 O\n0.040448 0.728875 0.684785 O\n0.959552 0.271125 0.315215 O\n0.400692 0.593172 0.649804 O\n0.599308 0.406828 0.350196 O\n0.589412 0.165683 0.933768 O\n0.410588 0.834317 0.066232 O\n",
"nsites": 92,
"nelements": 7,
"elements": [
"K",
"Cr",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cr-H-K-N-O-S",
"density": 1.6789370483172987,
"density_atomic": 0.05596019311274628,
"volume": 1644.0257776566675,
"volume_molar": 10.76147244143143,
"formula_full": "K8 Cr4 H20 C16 S16 N16 O12",
"formula_reduced": "K2CrH5C4S4N4O3",
"formula_anonymous": "AB2C3D4E4F4G5",
"energy": -594.6136031899999,
"energy_per_atom": -6.463191339021739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.54960319,
"band_gap": 2.5372,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.4404687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.126000Z",
"spacegroup": 2
},
{
"id": "mp-1195293",
"created_at": "2022-09-04T14:45:17.176450Z",
"structure_string": "Na4 Sb10 C4 S4 N4 O6 F18\n1.0\n7.150351 0.000000 0.000000\n1.187837 9.478702 0.000000\n2.982200 3.400534 12.895882\nNa Sb C S N O F\n4 10 4 4 4 6 18\ndirect\n0.878339 0.704291 0.459648 Na\n0.121661 0.295709 0.540352 Na\n0.335447 0.857106 0.585678 Na\n0.664553 0.142894 0.414322 Na\n0.561434 0.356869 0.614428 Sb\n0.438566 0.643131 0.385572 Sb\n0.236042 0.080094 0.798247 Sb\n0.763958 0.919906 0.201753 Sb\n0.704127 0.957281 0.724856 Sb\n0.295873 0.042719 0.275144 Sb\n0.451936 0.658387 0.857960 Sb\n0.548064 0.341613 0.142040 Sb\n0.959309 0.572520 0.736353 Sb\n0.040691 0.427480 0.263647 Sb\n0.743378 0.265424 0.871918 C\n0.256622 0.734576 0.128082 C\n0.958007 0.711114 0.955752 C\n0.041993 0.288886 0.044248 C\n0.753593 0.091933 0.922589 S\n0.246407 0.908067 0.077411 S\n0.752187 0.702089 0.034695 S\n0.247813 0.297911 0.965305 S\n0.731994 0.394705 0.835273 N\n0.268006 0.605295 0.164727 N\n0.104895 0.720383 0.893674 N\n0.895105 0.279617 0.106326 N\n0.501115 0.141772 0.726143 O\n0.498885 0.858228 0.273857 O\n0.445818 0.879042 0.807942 O\n0.554182 0.120958 0.192058 O\n0.727741 0.704591 0.770977 O\n0.272259 0.295409 0.229023 O\n0.462697 0.259137 0.525310 F\n0.537303 0.740863 0.474690 F\n0.810595 0.230673 0.597491 F\n0.189405 0.769327 0.402509 F\n0.696136 0.474011 0.466492 F\n0.303864 0.525989 0.533508 F\n0.181456 0.027460 0.674630 F\n0.818544 0.972540 0.325370 F\n0.161132 0.287700 0.712616 F\n0.838868 0.712300 0.287384 F\n0.640109 0.949407 0.589799 F\n0.359891 0.050593 0.410201 F\n0.387892 0.642844 0.727499 F\n0.612108 0.357156 0.272501 F\n0.869820 0.529046 0.619162 F\n0.130180 0.470954 0.380838 F\n0.040727 0.760188 0.625867 F\n0.959273 0.239812 0.374133 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Na",
"Sb",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-Na-O-S-Sb",
"density": 3.7614517339221414,
"density_atomic": 0.0572061503004378,
"volume": 874.0318958260219,
"volume_molar": 10.527086210787923,
"formula_full": "Na4 Sb10 C4 S4 N4 O6 F18",
"formula_reduced": "Na2Sb5C2S2N2(OF3)3",
"formula_anonymous": "A2B2C2D2E3F5G9",
"energy": -290.79661641,
"energy_per_atom": -5.815932328200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.90261641,
"band_gap": 3.0602,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.496000Z",
"spacegroup": 2
}
]
}