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=74",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=72",
"results": [
{
"id": "mp-1667139",
"created_at": "2022-09-04T14:46:26.234771Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n0.157123 0.006447 5.061423\n8.819373 6.936900 0.307862\n-8.478069 6.476401 -0.289618\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.258400 0.377708 0.121637 Na\n0.258362 0.878630 0.622723 Na\n0.740035 0.620520 0.877239 Na\n0.739500 0.122331 0.377961 Na\n0.762507 0.152553 0.056793 Li\n0.767377 0.647816 0.557173 Li\n0.238916 0.852184 0.944516 Li\n0.236031 0.348181 0.444015 Li\n0.239655 0.163658 0.876651 Li\n0.244118 0.661082 0.375582 Li\n0.755827 0.838369 0.123394 Li\n0.746847 0.343374 0.627407 Li\n0.783287 0.055837 0.710412 Fe\n0.213441 0.447248 0.788712 Fe\n0.784519 0.554656 0.209970 Fe\n0.213163 0.944787 0.290220 Fe\n0.716317 0.329408 0.917447 P\n0.719823 0.829729 0.417104 P\n0.280424 0.668643 0.081538 P\n0.279405 0.172020 0.584189 P\n0.710737 0.404189 0.363305 C\n0.711371 0.903325 0.862280 C\n0.299903 0.595306 0.635716 C\n0.287541 0.095024 0.137356 C\n0.367562 0.163273 0.066456 O\n0.370142 0.665417 0.564344 O\n0.632009 0.835129 0.933681 O\n0.631104 0.335793 0.434290 O\n0.959033 0.414217 0.345327 O\n0.959313 0.913169 0.843816 O\n0.053244 0.583037 0.656300 O\n0.039257 0.085127 0.155482 O\n0.535388 0.466448 0.307930 O\n0.535422 0.965402 0.807117 O\n0.481736 0.534338 0.688533 O\n0.462580 0.032381 0.192684 O\n0.835192 0.193892 0.890269 O\n0.838718 0.694616 0.390386 O\n0.159972 0.803236 0.106934 O\n0.163344 0.308316 0.613532 O\n0.789397 0.386627 0.061891 O\n0.792367 0.889215 0.560524 O\n0.211427 0.607589 0.937383 O\n0.204561 0.115708 0.440025 O\n0.408733 0.327510 0.895591 O\n0.412549 0.827553 0.393930 O\n0.587154 0.672056 0.104369 O\n0.586649 0.173837 0.605714 O\n0.168562 0.598139 0.173941 O\n0.168070 0.100069 0.675365 O\n0.827275 0.400775 0.826271 O\n0.831732 0.900553 0.324574 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8069199234142745,
"density_atomic": 0.08871631137095615,
"volume": 586.1379851848045,
"volume_molar": 6.788087406857091,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -372.34681949,
"energy_per_atom": -7.160515759423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.08681949,
"band_gap": 3.983200000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.809000Z",
"spacegroup": 1
},
{
"id": "mp-1212565",
"created_at": "2022-09-04T14:42:58.803476Z",
"structure_string": "Na4 Ca2 Zr4 Si20 H2 O52\n1.0\n7.932407 5.212962 0.000000\n-7.932407 5.212962 0.000000\n0.000000 4.822511 18.278178\nNa Ca Zr Si H O\n4 2 4 20 2 52\ndirect\n0.036968 0.102920 0.806236 Na\n0.102920 0.036968 0.306236 Na\n0.321490 0.260478 0.983243 Na\n0.260478 0.321490 0.483243 Na\n0.496214 0.725555 0.895841 Ca\n0.725555 0.496214 0.395841 Ca\n0.106411 0.604698 0.886103 Zr\n0.604698 0.106411 0.386103 Zr\n0.146313 0.633544 0.385783 Zr\n0.633544 0.146313 0.885783 Zr\n0.394602 0.974092 0.771540 Si\n0.974092 0.394602 0.271540 Si\n0.874299 0.269106 0.001976 Si\n0.269106 0.874299 0.501976 Si\n0.822328 0.421297 0.629797 Si\n0.421297 0.822328 0.129797 Si\n0.882927 0.277295 0.492468 Si\n0.277295 0.882927 0.992468 Si\n0.930371 0.732385 0.512801 Si\n0.732385 0.930371 0.012801 Si\n0.738279 0.935093 0.508670 Si\n0.935093 0.738279 0.008670 Si\n0.975312 0.385254 0.765779 Si\n0.385254 0.975312 0.265779 Si\n0.425447 0.830848 0.631687 Si\n0.830848 0.425447 0.131687 Si\n0.321605 0.523862 0.751319 Si\n0.523862 0.321605 0.251319 Si\n0.319145 0.519504 0.251366 Si\n0.519504 0.319145 0.751366 Si\n0.593094 0.500955 0.948740 H\n0.500955 0.593094 0.448740 H\n0.887323 0.604327 0.588679 O\n0.604327 0.887323 0.088679 O\n0.269167 0.751086 0.942950 O\n0.751086 0.269167 0.442950 O\n0.826919 0.313202 0.571116 O\n0.313202 0.826919 0.071116 O\n0.436950 0.943695 0.690069 O\n0.943695 0.436950 0.190069 O\n0.141231 0.370695 0.260708 O\n0.370695 0.141231 0.760708 O\n0.795374 0.795949 0.515572 O\n0.795949 0.795374 0.015572 O\n0.976959 0.525951 0.318389 O\n0.525951 0.976959 0.818389 O\n0.298604 0.841180 0.584602 O\n0.841180 0.298604 0.084602 O\n0.603601 0.316011 0.819493 O\n0.316011 0.603601 0.319493 O\n0.597635 0.892781 0.579149 O\n0.892781 0.597635 0.079149 O\n0.885217 0.102052 0.509804 O\n0.102052 0.885217 0.009804 O\n0.935156 0.409999 0.685269 O\n0.409999 0.935156 0.185269 O\n0.857917 0.212346 0.815930 O\n0.212346 0.857917 0.315930 O\n0.952745 0.683266 0.931392 O\n0.683266 0.952745 0.431392 O\n0.150874 0.376281 0.753834 O\n0.376281 0.150874 0.253834 O\n0.046906 0.402168 0.955534 O\n0.402168 0.046906 0.455534 O\n0.883513 0.097589 0.009587 O\n0.097589 0.883513 0.509587 O\n0.735638 0.265944 0.960217 O\n0.265944 0.735638 0.460217 O\n0.368414 0.650460 0.674716 O\n0.650460 0.368414 0.174716 O\n0.657835 0.939088 0.940401 O\n0.939088 0.657835 0.440401 O\n0.358181 0.640135 0.173350 O\n0.640135 0.358181 0.673350 O\n0.508138 0.493343 0.450751 O\n0.493343 0.508138 0.950751 O\n0.315980 0.605433 0.821841 O\n0.605433 0.315980 0.321841 O\n0.998385 0.534283 0.803692 O\n0.534283 0.998385 0.303692 O\n0.447989 0.448384 0.750020 O\n0.448384 0.447989 0.250020 O\n0.060940 0.403074 0.452585 O\n0.403074 0.060940 0.952585 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Zr",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Na-O-Si-Zr",
"density": 2.1230606040390945,
"density_atomic": 0.05556826534900832,
"volume": 1511.6541693792333,
"volume_molar": 10.837374033860268,
"formula_full": "Na4 Ca2 Zr4 Si20 H2 O52",
"formula_reduced": "Na2CaZr2Si10HO26",
"formula_anonymous": "ABC2D2E10F26",
"energy": -676.23447197,
"energy_per_atom": -8.050410380595238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -640.51047197,
"band_gap": 1.5226,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0180016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.352000Z",
"spacegroup": 9
},
{
"id": "mp-1204596",
"created_at": "2022-09-04T14:46:30.172316Z",
"structure_string": "Ba2 P6 H20 C6 N2 O18\n1.0\n7.718792 0.060219 -0.767076\n-2.679175 8.108299 -1.780469\n0.034801 -0.048310 9.152172\nBa P H C N O\n2 6 20 6 2 18\ndirect\n0.610549 0.775404 0.444111 Ba\n0.389451 0.224596 0.555889 Ba\n0.788889 0.162771 0.819089 P\n0.211111 0.837229 0.180911 P\n0.868829 0.185300 0.406850 P\n0.131171 0.814700 0.593150 P\n0.490084 0.393493 0.187260 P\n0.509916 0.606507 0.812740 P\n0.987190 0.300441 0.700364 H\n0.012810 0.699559 0.299636 H\n0.001136 0.004117 0.286814 H\n0.998864 0.995883 0.713186 H\n0.332604 0.380489 0.970036 H\n0.667396 0.619511 0.029964 H\n0.809954 0.396101 0.099141 H\n0.190046 0.603899 0.900859 H\n0.998552 0.199523 0.045988 H\n0.001448 0.800477 0.954012 H\n0.790387 0.044309 0.039530 H\n0.209613 0.955691 0.960470 H\n0.044244 0.368551 0.272334 H\n0.955756 0.631449 0.727666 H\n0.874078 0.443254 0.353703 H\n0.125922 0.556746 0.646297 H\n0.525019 0.160861 0.012832 H\n0.474981 0.839139 0.987168 H\n0.561422 0.138394 0.204666 H\n0.438578 0.861606 0.795334 H\n0.849704 0.166421 0.020063 C\n0.150296 0.833579 0.979937 C\n0.901253 0.333842 0.288207 C\n0.098747 0.666158 0.711793 C\n0.586384 0.223587 0.130808 C\n0.413616 0.776413 0.869192 C\n0.788492 0.286098 0.132050 N\n0.211508 0.713902 0.867950 N\n0.813161 0.002986 0.729333 O\n0.186839 0.997014 0.270667 O\n0.602771 0.183980 0.793268 O\n0.397229 0.816020 0.206732 O\n0.947590 0.318165 0.804238 O\n0.052410 0.681835 0.195762 O\n0.683372 0.154745 0.454166 O\n0.316628 0.845255 0.545834 O\n0.035056 0.262574 0.531587 O\n0.964944 0.737426 0.468413 O\n0.872592 0.014419 0.305218 O\n0.127408 0.985581 0.694782 O\n0.631881 0.547698 0.169311 O\n0.368119 0.452302 0.830689 O\n0.443955 0.405636 0.344604 O\n0.556045 0.594364 0.655396 O\n0.309439 0.341792 0.067135 O\n0.690561 0.658208 0.932865 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Ba",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-P",
"density": 2.5143465911016536,
"density_atomic": 0.09412151290168075,
"volume": 573.7264344274656,
"volume_molar": 6.398261751583533,
"formula_full": "Ba2 P6 H20 C6 N2 O18",
"formula_reduced": "BaP3H10C3NO9",
"formula_anonymous": "ABC3D3E9F10",
"energy": -344.01094537,
"energy_per_atom": -6.3705730624074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.92294537,
"band_gap": 5.6733,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.236000Z",
"spacegroup": 2
},
{
"id": "mp-1234187",
"created_at": "2022-09-04T14:46:30.256326Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.433422 0.089649 -0.765937\n-1.454547 6.155131 -2.268597\n0.952193 1.260601 11.581072\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.210766 0.794007 0.046001 Sr\n0.768562 0.199474 0.958003 Sr\n0.814427 0.534488 0.256527 Mg\n0.080055 0.460652 0.739711 Zn\n0.074786 0.680080 0.487098 Zn\n0.671100 0.905965 0.634546 Sn\n0.237478 0.135025 0.354501 Sn\n0.329231 0.399998 0.180977 P\n0.666118 0.589922 0.800630 P\n0.719922 0.994479 0.220541 P\n0.222932 0.016348 0.772867 P\n0.860766 0.551863 0.892817 O\n0.546296 0.436992 0.104948 O\n0.706122 0.826702 0.803129 O\n0.022513 0.136776 0.726941 O\n0.399396 0.533010 0.833531 O\n0.177072 0.787959 0.691276 O\n0.819505 0.227024 0.286428 O\n0.205746 0.035818 0.905264 O\n0.238032 0.162561 0.168245 O\n0.684709 0.952978 0.083855 O\n0.099280 0.487643 0.141949 O\n0.439556 0.495812 0.312121 O\n0.729274 0.467451 0.676567 O\n0.470800 0.913381 0.264600 O\n0.916520 0.862018 0.253268 O\n0.484275 0.124536 0.753656 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.8375937204777206,
"density_atomic": 0.06584415675878624,
"volume": 410.05916590156835,
"volume_molar": 9.146051914768284,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.83029032,
"energy_per_atom": -6.882603345185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.83829032,
"band_gap": 2.3422,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.896000Z",
"spacegroup": 1
},
{
"id": "mp-722501",
"created_at": "2022-09-04T14:46:30.576702Z",
"structure_string": "Sn4 H12 S16 N16 Cl20 O4\n1.0\n24.375605 0.000000 0.000000\n0.000000 6.842850 0.000000\n0.000000 1.932069 9.156727\nSn H S N Cl O\n4 12 16 16 20 4\ndirect\n0.362017 0.522004 0.751395 Sn\n0.862017 0.977996 0.248605 Sn\n0.637983 0.477996 0.248605 Sn\n0.137983 0.022004 0.751395 Sn\n0.390867 0.933063 0.492550 H\n0.890867 0.566937 0.507450 H\n0.609133 0.066937 0.507450 H\n0.109133 0.433063 0.492550 H\n0.284539 0.213105 0.740383 H\n0.784539 0.286895 0.259617 H\n0.715461 0.786895 0.259617 H\n0.215461 0.713105 0.740383 H\n0.342927 0.110042 0.737664 H\n0.842927 0.389958 0.262336 H\n0.657073 0.889958 0.262336 H\n0.157073 0.610042 0.737664 H\n0.342717 0.176489 0.325322 S\n0.842717 0.323511 0.674678 S\n0.657283 0.823511 0.674678 S\n0.157283 0.676489 0.325322 S\n0.322888 0.856046 0.159707 S\n0.822888 0.643954 0.840293 S\n0.677112 0.143954 0.840293 S\n0.177112 0.356046 0.159707 S\n0.442380 0.758195 0.176899 S\n0.942380 0.741805 0.823101 S\n0.557620 0.241805 0.823101 S\n0.057620 0.258195 0.176899 S\n0.458391 0.095503 0.328316 S\n0.958391 0.404497 0.671684 S\n0.541609 0.904497 0.671684 S\n0.041609 0.595503 0.328316 S\n0.397070 0.056550 0.410450 N\n0.897070 0.443450 0.589550 N\n0.602930 0.943450 0.589550 N\n0.102930 0.556550 0.410450 N\n0.314874 0.051126 0.219060 N\n0.814874 0.448874 0.780940 N\n0.685126 0.948874 0.780940 N\n0.185126 0.551126 0.219060 N\n0.377846 0.729505 0.194707 N\n0.877846 0.770495 0.805293 N\n0.622154 0.270495 0.805293 N\n0.122154 0.229505 0.194707 N\n0.470520 0.932972 0.232132 N\n0.970520 0.567028 0.767868 N\n0.529480 0.067028 0.767868 N\n0.029480 0.432972 0.232132 N\n0.416214 0.316180 0.941832 Cl\n0.916214 0.183820 0.058168 Cl\n0.583786 0.683820 0.058168 Cl\n0.083786 0.816180 0.941832 Cl\n0.285865 0.523467 0.920925 Cl\n0.785865 0.976533 0.079075 Cl\n0.714135 0.476533 0.079075 Cl\n0.214135 0.023467 0.920925 Cl\n0.302521 0.698773 0.556087 Cl\n0.802521 0.801227 0.443913 Cl\n0.697479 0.301227 0.443913 Cl\n0.197479 0.198773 0.556087 Cl\n0.431426 0.495007 0.569964 Cl\n0.931426 0.004993 0.430036 Cl\n0.568574 0.504993 0.430036 Cl\n0.068574 0.995007 0.569964 Cl\n0.399234 0.844406 0.790528 Cl\n0.899234 0.655594 0.209472 Cl\n0.600766 0.155594 0.209472 Cl\n0.100766 0.344406 0.790528 Cl\n0.322282 0.236229 0.703462 O\n0.822282 0.263771 0.296538 O\n0.677718 0.763771 0.296538 O\n0.177718 0.736229 0.703462 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Sn",
"H",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-S-Sn",
"density": 2.1713255111702408,
"density_atomic": 0.04714111022881657,
"volume": 1527.3293236099391,
"volume_molar": 12.77471135229812,
"formula_full": "Sn4 H12 S16 N16 Cl20 O4",
"formula_reduced": "SnH3S4N4Cl5O",
"formula_anonymous": "ABC3D4E4F5",
"energy": -354.42371944,
"energy_per_atom": -4.922551658888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.61971944,
"band_gap": 1.8407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.989000Z",
"spacegroup": 14
},
{
"id": "mp-697563",
"created_at": "2022-09-04T14:42:58.934360Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.355449 8.963759 0.000000\n-4.355449 8.963759 0.000000\n0.000000 0.939495 4.425803\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.925200 0.386582 0.841452 Ca\n0.386582 0.925200 0.841452 Ca\n0.074800 0.613418 0.158548 Ca\n0.613418 0.074800 0.158548 Ca\n0.000000 0.000000 0.000000 Mg\n0.775820 0.224180 0.500000 B\n0.224180 0.775820 0.500000 B\n0.096823 0.096823 0.381418 B\n0.903177 0.903177 0.618582 B\n0.619474 0.393308 0.794480 H\n0.393308 0.619474 0.794480 H\n0.380526 0.606692 0.205520 H\n0.606692 0.380526 0.205520 H\n0.213374 0.213374 0.300875 H\n0.786626 0.786626 0.699125 H\n0.304999 0.304999 0.751335 C\n0.695001 0.695001 0.248665 C\n0.101098 0.101098 0.689437 O\n0.898902 0.898902 0.310563 O\n0.919804 0.191757 0.279811 O\n0.191757 0.919804 0.279811 O\n0.080196 0.808243 0.720189 O\n0.808243 0.080196 0.720189 O\n0.723075 0.365255 0.673940 O\n0.365255 0.723075 0.673940 O\n0.276925 0.634745 0.326060 O\n0.634745 0.276925 0.326060 O\n0.846051 0.584802 0.350852 O\n0.584802 0.846051 0.350852 O\n0.153949 0.415198 0.649148 O\n0.415198 0.153949 0.649148 O\n0.175095 0.175095 0.175867 O\n0.824905 0.824905 0.824133 O\n0.343421 0.343421 0.964700 O\n0.656579 0.656580 0.035300 O\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Ca",
"Mg",
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-Ca-H-Mg-O",
"density": 2.623205530026553,
"density_atomic": 0.10127980710830657,
"volume": 345.57727743864785,
"volume_molar": 5.946042880551743,
"formula_full": "Ca4 Mg1 B4 H6 C2 O18",
"formula_reduced": "Ca4MgB4H6(CO9)2",
"formula_anonymous": "AB2C4D4E6F18",
"energy": -251.18453805,
"energy_per_atom": -7.176701087142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.81853805,
"band_gap": 4.2989,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.040000Z",
"spacegroup": 12
},
{
"id": "mp-601200",
"created_at": "2022-09-04T14:46:33.250383Z",
"structure_string": "P4 H60 C72 I4 N4 Cl8\n1.0\n8.835566 0.000000 0.000000\n0.000000 14.402952 0.000000\n0.000000 0.000000 15.479402\nP H C I N Cl\n4 60 72 4 4 8\ndirect\n0.831806 0.321114 0.578888 P\n0.331806 0.678886 0.421112 P\n0.331806 0.821114 0.921112 P\n0.831806 0.178886 0.078888 P\n0.228466 0.869858 0.443096 H\n0.652625 0.766795 0.886535 H\n0.912684 0.519799 0.602497 H\n0.975282 0.138121 0.385521 H\n0.652625 0.733205 0.386535 H\n0.702102 0.482671 0.493983 H\n0.280310 0.114081 0.618139 H\n0.780310 0.885919 0.381861 H\n0.858910 0.522922 0.062442 H\n0.634116 0.468575 0.907156 H\n0.412684 0.480201 0.397503 H\n0.475282 0.638121 0.114479 H\n0.912684 0.980201 0.102497 H\n0.475282 0.861879 0.614479 H\n0.390565 0.771182 0.741148 H\n0.152625 0.233205 0.113465 H\n0.997113 0.609030 0.729849 H\n0.228466 0.630142 0.943096 H\n0.280310 0.385919 0.118139 H\n0.497113 0.109030 0.770151 H\n0.202102 0.517329 0.506017 H\n0.358910 0.477078 0.937558 H\n0.975282 0.361879 0.885521 H\n0.768288 0.567723 0.359971 H\n0.268288 0.432277 0.640029 H\n0.983016 0.515784 0.269094 H\n0.029153 0.530967 0.871634 H\n0.890565 0.228818 0.258852 H\n0.983016 0.984216 0.769094 H\n0.633920 0.623087 0.687164 H\n0.858910 0.977078 0.562442 H\n0.497113 0.390970 0.270151 H\n0.768288 0.932277 0.859971 H\n0.529153 0.030967 0.628366 H\n0.997113 0.890970 0.229849 H\n0.358910 0.022922 0.437558 H\n0.570604 0.708667 0.554049 H\n0.202102 0.982671 0.006017 H\n0.070604 0.291333 0.445951 H\n0.134116 0.531425 0.092844 H\n0.529153 0.469033 0.128366 H\n0.133920 0.123087 0.812836 H\n0.890565 0.271182 0.758852 H\n0.483016 0.015784 0.230906 H\n0.780310 0.614081 0.881861 H\n0.728466 0.369858 0.056904 H\n0.634116 0.031425 0.407156 H\n0.702102 0.017329 0.993983 H\n0.633920 0.876913 0.187164 H\n0.412684 0.019799 0.897503 H\n0.570604 0.791333 0.054049 H\n0.728466 0.130142 0.556904 H\n0.390565 0.728818 0.241148 H\n0.483016 0.484216 0.730906 H\n0.070604 0.208667 0.945951 H\n0.134116 0.968575 0.592844 H\n0.029153 0.969033 0.371634 H\n0.268288 0.067723 0.140029 H\n0.133920 0.376913 0.312836 H\n0.152625 0.266795 0.613465 H\n0.297025 0.540614 0.545383 C\n0.460762 0.896259 0.676483 C\n0.039331 0.099812 0.852557 C\n0.454866 0.522221 0.672208 C\n0.413396 0.845143 0.748036 C\n0.003311 0.351782 0.428077 C\n0.797025 0.040614 0.954617 C\n0.077766 0.464014 0.090300 C\n0.003311 0.148218 0.928077 C\n0.086853 0.203941 0.602041 C\n0.973370 0.535025 0.735978 C\n0.491377 0.991113 0.684280 C\n0.925399 0.484321 0.664174 C\n0.503311 0.648218 0.571923 C\n0.577766 0.964014 0.409700 C\n0.430657 0.709408 0.915332 C\n0.849547 0.373048 0.070278 C\n0.954866 0.477779 0.327792 C\n0.086853 0.296059 0.102041 C\n0.333863 0.007105 0.120777 C\n0.922478 0.040932 0.573012 C\n0.913396 0.345143 0.751964 C\n0.895947 0.111259 0.171359 C\n0.881353 0.380920 0.479695 C\n0.973370 0.964975 0.235978 C\n0.425399 0.984321 0.835826 C\n0.849547 0.126952 0.570278 C\n0.954866 0.022221 0.827792 C\n0.430657 0.790592 0.415332 C\n0.454866 0.977779 0.172208 C\n0.960762 0.396259 0.823517 C\n0.381353 0.880920 0.020305 C\n0.586853 0.703941 0.897959 C\n0.539331 0.599812 0.647443 C\n0.659399 0.617783 0.895392 C\n0.913396 0.154857 0.251964 C\n0.922478 0.459068 0.073012 C\n0.473370 0.464975 0.264022 C\n0.960762 0.103741 0.323517 C\n0.991377 0.008887 0.315720 C\n0.425399 0.515679 0.335826 C\n0.159399 0.117783 0.604608 C\n0.925399 0.015679 0.164174 C\n0.159399 0.382217 0.104608 C\n0.586853 0.796059 0.397959 C\n0.930657 0.290592 0.084668 C\n0.349547 0.626952 0.929722 C\n0.991377 0.491113 0.815720 C\n0.577766 0.535986 0.909700 C\n0.077766 0.035986 0.590300 C\n0.381353 0.619080 0.520305 C\n0.659399 0.882217 0.395392 C\n0.473370 0.035025 0.764022 C\n0.395947 0.611259 0.328641 C\n0.833863 0.507105 0.379223 C\n0.833863 0.992895 0.879223 C\n0.422478 0.959068 0.426988 C\n0.460762 0.603741 0.176483 C\n0.797025 0.459386 0.454617 C\n0.881353 0.119080 0.979695 C\n0.349547 0.873048 0.429722 C\n0.895947 0.388741 0.671359 C\n0.503311 0.851782 0.071923 C\n0.422478 0.540932 0.926988 C\n0.539331 0.900188 0.147443 C\n0.491377 0.508887 0.184280 C\n0.413396 0.654857 0.248036 C\n0.039331 0.400188 0.352557 C\n0.333863 0.492895 0.620777 C\n0.395947 0.888741 0.828641 C\n0.930657 0.209408 0.584668 C\n0.297025 0.959386 0.045383 C\n0.000816 0.762389 0.040861 I\n0.000816 0.737611 0.540861 I\n0.500816 0.237611 0.959139 I\n0.500816 0.262389 0.459139 I\n0.644112 0.184073 0.076109 N\n0.144112 0.815927 0.923891 N\n0.144112 0.684073 0.423891 N\n0.644112 0.315927 0.576109 N\n0.061182 0.718166 0.326743 Cl\n0.561182 0.218166 0.173257 Cl\n0.327929 0.293831 0.837822 Cl\n0.061182 0.781834 0.826743 Cl\n0.327929 0.206169 0.337822 Cl\n0.827929 0.793831 0.662178 Cl\n0.827929 0.706169 0.162178 Cl\n0.561182 0.281834 0.673257 Cl\n",
"nsites": 152,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P",
"density": 1.5986058114671413,
"density_atomic": 0.07716200789831716,
"volume": 1969.8813462747512,
"volume_molar": 7.804541281424246,
"formula_full": "P4 H60 C72 I4 N4 Cl8",
"formula_reduced": "PH15C18INCl2",
"formula_anonymous": "ABCD2E15F18",
"energy": -950.34515549,
"energy_per_atom": -6.252270759802632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -942.47315549,
"band_gap": 2.3111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.613000Z",
"spacegroup": 33
},
{
"id": "mp-1210434",
"created_at": "2022-09-04T14:42:25.183390Z",
"structure_string": "Re12 Pb6 C4 S4 N8 O52\n1.0\n16.338482 0.000000 0.000000\n0.000000 16.338482 0.000000\n0.000000 0.000000 6.026038\nRe Pb C S N O\n12 6 4 4 8 52\ndirect\n0.025614 0.819388 0.469157 Re\n0.974386 0.180612 0.469157 Re\n0.180612 0.025614 0.530843 Re\n0.474386 0.319388 0.530843 Re\n0.819388 0.974386 0.530843 Re\n0.525614 0.680612 0.530843 Re\n0.319388 0.525614 0.469157 Re\n0.680612 0.474386 0.469157 Re\n0.608510 0.891490 0.995375 Re\n0.391490 0.108510 0.995375 Re\n0.108510 0.608510 0.004625 Re\n0.891490 0.391490 0.004625 Re\n0.080744 0.419256 0.519742 Pb\n0.919256 0.580744 0.519742 Pb\n0.580744 0.080744 0.480258 Pb\n0.419256 0.919256 0.480258 Pb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.197114 0.302886 0.012486 C\n0.802886 0.697114 0.012486 C\n0.697114 0.197114 0.987514 C\n0.302886 0.802886 0.987514 C\n0.119523 0.380477 0.014149 S\n0.880477 0.619523 0.014149 S\n0.619523 0.119523 0.985851 S\n0.380477 0.880477 0.985851 S\n0.268742 0.337035 0.012747 N\n0.731258 0.662965 0.012747 N\n0.662965 0.268742 0.987253 N\n0.231258 0.837035 0.987253 N\n0.337035 0.731258 0.987253 N\n0.768742 0.162965 0.987253 N\n0.837035 0.768742 0.012747 N\n0.162965 0.231258 0.012747 N\n0.112750 0.995511 0.321064 O\n0.887250 0.004489 0.321064 O\n0.004489 0.112750 0.678936 O\n0.387250 0.495511 0.678936 O\n0.995511 0.887250 0.678936 O\n0.612750 0.504489 0.678936 O\n0.495511 0.612750 0.321064 O\n0.504489 0.387250 0.321064 O\n0.090608 0.713185 0.003062 O\n0.909392 0.286815 0.003062 O\n0.286815 0.090608 0.996938 O\n0.409392 0.213185 0.996938 O\n0.713185 0.909392 0.996938 O\n0.590608 0.786815 0.996938 O\n0.213185 0.590608 0.003062 O\n0.786815 0.409392 0.003062 O\n0.564508 0.935492 0.753443 O\n0.435492 0.064508 0.753443 O\n0.064508 0.564508 0.246557 O\n0.935492 0.435492 0.246557 O\n0.278117 0.978747 0.490489 O\n0.721883 0.021253 0.490489 O\n0.021253 0.278117 0.509511 O\n0.221883 0.478747 0.509511 O\n0.978747 0.721883 0.509511 O\n0.778117 0.521253 0.509511 O\n0.478747 0.778117 0.490489 O\n0.521253 0.221883 0.490489 O\n0.189468 0.310532 0.503426 O\n0.810532 0.689468 0.503426 O\n0.689468 0.189468 0.496574 O\n0.310532 0.810532 0.496574 O\n0.359567 0.496314 0.211551 O\n0.640433 0.503686 0.211551 O\n0.503686 0.359567 0.788449 O\n0.140433 0.996314 0.788449 O\n0.496314 0.640433 0.788449 O\n0.859567 0.003686 0.788449 O\n0.996314 0.859567 0.211551 O\n0.003686 0.140433 0.211551 O\n0.563269 0.936731 0.235119 O\n0.436731 0.063269 0.235119 O\n0.063269 0.563269 0.764881 O\n0.936731 0.436731 0.764881 O\n0.131284 0.809798 0.477598 O\n0.868716 0.190202 0.477598 O\n0.190202 0.131284 0.522402 O\n0.368716 0.309798 0.522402 O\n0.809798 0.868716 0.522402 O\n0.631284 0.690202 0.522402 O\n0.309798 0.631284 0.477598 O\n0.690202 0.368716 0.477598 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Re",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-N-O-Pb-Re-S",
"density": 4.746392612623663,
"density_atomic": 0.0534617508067984,
"volume": 1608.6267041793908,
"volume_molar": 11.264391212631597,
"formula_full": "Re12 Pb6 C4 S4 N8 O52",
"formula_reduced": "Re6Pb3C2S2(N2O13)2",
"formula_anonymous": "A2B2C3D4E6F26",
"energy": -652.13564006,
"energy_per_atom": -7.582972558837209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -614.39964006,
"band_gap": 0.0656999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.7918395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.913000Z",
"spacegroup": 113
},
{
"id": "mp-1226380",
"created_at": "2022-09-04T14:46:32.866174Z",
"structure_string": "Hg4 As12 H48 C16 S24 N4\n1.0\n3.663415 9.502572 0.000000\n-3.663415 9.502572 0.000000\n0.000000 0.658242 27.127869\nHg As H C S N\n4 12 48 16 24 4\ndirect\n0.324631 0.141472 0.553428 Hg\n0.858528 0.675369 0.946572 Hg\n0.675369 0.858528 0.446572 Hg\n0.141472 0.324631 0.053428 Hg\n0.267163 0.316363 0.808703 As\n0.683637 0.732837 0.691297 As\n0.732837 0.683637 0.191297 As\n0.316363 0.267163 0.308703 As\n0.274890 0.249365 0.685292 As\n0.750635 0.725110 0.814708 As\n0.725110 0.750635 0.314708 As\n0.249365 0.274890 0.185292 As\n0.812658 0.599942 0.567102 As\n0.400058 0.187342 0.932898 As\n0.187342 0.400058 0.432898 As\n0.599942 0.812658 0.067102 As\n0.854006 0.120245 0.622442 H\n0.879755 0.145994 0.877558 H\n0.145994 0.879755 0.377558 H\n0.120245 0.854006 0.122442 H\n0.325684 0.714699 0.681565 H\n0.285301 0.674316 0.818435 H\n0.674316 0.285301 0.318435 H\n0.714699 0.325684 0.181565 H\n0.961850 0.744499 0.644136 H\n0.255501 0.038150 0.855864 H\n0.038150 0.255501 0.355864 H\n0.744499 0.961850 0.144136 H\n0.104728 0.918288 0.560962 H\n0.081712 0.895272 0.939038 H\n0.895272 0.081712 0.439038 H\n0.918288 0.104728 0.060962 H\n0.276879 0.853994 0.604093 H\n0.146006 0.723121 0.895907 H\n0.723121 0.146006 0.395907 H\n0.853994 0.276879 0.104093 H\n0.016754 0.051545 0.669568 H\n0.948455 0.983246 0.830432 H\n0.983246 0.948455 0.330432 H\n0.051545 0.016754 0.169568 H\n0.867734 0.016854 0.679170 H\n0.983146 0.132266 0.820830 H\n0.132266 0.983146 0.320830 H\n0.016854 0.867734 0.179170 H\n0.145582 0.604354 0.596319 H\n0.395646 0.854418 0.903681 H\n0.854418 0.395647 0.403681 H\n0.604354 0.145582 0.096319 H\n0.326728 0.665316 0.574339 H\n0.334684 0.673272 0.925661 H\n0.673272 0.334684 0.425661 H\n0.665316 0.326728 0.074339 H\n0.188306 0.671815 0.700554 H\n0.328185 0.811694 0.799446 H\n0.811694 0.328185 0.299446 H\n0.671815 0.188306 0.200554 H\n0.372372 0.525251 0.653368 H\n0.474749 0.627628 0.846632 H\n0.627628 0.474749 0.346632 H\n0.525251 0.372372 0.153368 H\n0.914199 0.855279 0.585305 H\n0.144721 0.085801 0.914695 H\n0.085801 0.144721 0.414695 H\n0.855279 0.914199 0.085305 H\n0.950658 0.015426 0.652180 C\n0.984574 0.049342 0.847820 C\n0.049342 0.984574 0.347820 C\n0.015426 0.950658 0.152180 C\n0.260038 0.671295 0.669686 C\n0.328705 0.739962 0.830314 C\n0.739962 0.328705 0.330314 C\n0.671295 0.260038 0.169686 C\n0.211748 0.813109 0.589369 C\n0.186891 0.788252 0.910631 C\n0.788252 0.186891 0.410631 C\n0.813109 0.211748 0.089369 C\n0.026945 0.749965 0.612642 C\n0.250035 0.973055 0.887358 C\n0.973055 0.250035 0.387358 C\n0.749965 0.026945 0.112642 C\n0.350112 0.976562 0.705494 S\n0.023438 0.649888 0.794506 S\n0.649888 0.023438 0.294506 S\n0.976562 0.350112 0.205494 S\n0.728656 0.533562 0.638519 S\n0.466438 0.271344 0.861481 S\n0.271344 0.466438 0.361481 S\n0.533562 0.728656 0.138519 S\n0.478184 0.150147 0.623042 S\n0.849853 0.521816 0.876958 S\n0.521816 0.849853 0.376958 S\n0.150147 0.478184 0.123042 S\n0.461428 0.222591 0.741453 S\n0.777409 0.538572 0.758547 S\n0.538572 0.777409 0.258547 S\n0.222591 0.461428 0.241453 S\n0.541260 0.782183 0.521187 S\n0.217817 0.458740 0.978813 S\n0.458740 0.217817 0.478813 S\n0.782183 0.541260 0.021187 S\n0.990224 0.313185 0.530702 S\n0.686815 0.009776 0.969298 S\n0.009776 0.686815 0.469298 S\n0.313185 0.990224 0.030702 S\n0.111075 0.813638 0.630875 N\n0.186362 0.888925 0.869125 N\n0.888925 0.186362 0.369125 N\n0.813638 0.111075 0.130875 N\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Hg",
"As",
"H",
"C",
"S",
"N"
],
"chemical_system": "As-C-H-Hg-N-S",
"density": 2.433172589970842,
"density_atomic": 0.057180874374713316,
"volume": 1888.7434160636071,
"volume_molar": 10.53173954727619,
"formula_full": "Hg4 As12 H48 C16 S24 N4",
"formula_reduced": "HgAs3H12C4S6N",
"formula_anonymous": "ABC3D4E6F12",
"energy": -530.24930967,
"energy_per_atom": -4.9097158302777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.73330967,
"band_gap": 2.1934,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0184875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.517000Z",
"spacegroup": 15
},
{
"id": "mp-1205234",
"created_at": "2022-09-04T14:46:33.337164Z",
"structure_string": "Ag8 H64 C24 S16 Cl8 O32\n1.0\n9.090284 0.000000 0.000000\n0.000000 9.750300 0.000000\n0.000000 0.000000 21.465039\nAg H C S Cl O\n8 64 24 16 8 32\ndirect\n0.479307 0.636891 0.037278 Ag\n0.520693 0.136891 0.962722 Ag\n0.479307 0.136891 0.462722 Ag\n0.520693 0.636891 0.537278 Ag\n0.536755 0.758303 0.835585 Ag\n0.463245 0.258303 0.164415 Ag\n0.536755 0.258303 0.664415 Ag\n0.463245 0.758303 0.335585 Ag\n0.127720 0.591855 0.943570 H\n0.872280 0.091855 0.056430 H\n0.127720 0.091855 0.556430 H\n0.872280 0.591855 0.443570 H\n0.173078 0.767779 0.926796 H\n0.826922 0.267779 0.073204 H\n0.173078 0.267779 0.573204 H\n0.826922 0.767779 0.426796 H\n0.162024 0.645867 0.864188 H\n0.837976 0.145867 0.135812 H\n0.162024 0.145867 0.635812 H\n0.837976 0.645867 0.364188 H\n0.520283 0.435573 0.890379 H\n0.479717 0.935573 0.109621 H\n0.520283 0.935573 0.609621 H\n0.479717 0.435573 0.390379 H\n0.345409 0.441826 0.852466 H\n0.654591 0.941826 0.147534 H\n0.345409 0.941826 0.647534 H\n0.654591 0.441826 0.352466 H\n0.793336 0.701933 0.129918 H\n0.206664 0.201933 0.870082 H\n0.793336 0.201933 0.370082 H\n0.206664 0.701933 0.629918 H\n0.887824 0.698813 0.056747 H\n0.112176 0.198813 0.943253 H\n0.887824 0.198813 0.443253 H\n0.112176 0.698813 0.556747 H\n0.899345 0.848534 0.104385 H\n0.100655 0.348534 0.895615 H\n0.899345 0.348534 0.395615 H\n0.100655 0.848534 0.604385 H\n0.321981 0.724498 0.175506 H\n0.678019 0.224498 0.824494 H\n0.321981 0.224498 0.324494 H\n0.678019 0.724498 0.675506 H\n0.499170 0.652135 0.192855 H\n0.500830 0.152135 0.807145 H\n0.499170 0.152135 0.307145 H\n0.500830 0.652135 0.692855 H\n0.876170 0.745197 0.743822 H\n0.123830 0.245197 0.256178 H\n0.876170 0.245197 0.756178 H\n0.123830 0.745197 0.243822 H\n0.892623 0.666721 0.818731 H\n0.107377 0.166721 0.181269 H\n0.892623 0.166721 0.681269 H\n0.107377 0.666721 0.318731 H\n0.943603 0.572322 0.750789 H\n0.056397 0.072322 0.249211 H\n0.943603 0.072322 0.749211 H\n0.056397 0.572322 0.250789 H\n0.124735 0.605205 0.106072 H\n0.875265 0.105205 0.893928 H\n0.124735 0.105205 0.393928 H\n0.875265 0.605205 0.606072 H\n0.145929 0.434390 0.076147 H\n0.854071 0.934390 0.923853 H\n0.145929 0.934390 0.423853 H\n0.854071 0.434390 0.576147 H\n0.105771 0.459123 0.157058 H\n0.894229 0.959123 0.842942 H\n0.105771 0.959123 0.342942 H\n0.894229 0.459123 0.657058 H\n0.402511 0.453529 0.897103 C\n0.597489 0.953529 0.102897 C\n0.402511 0.953529 0.602897 C\n0.597489 0.453529 0.397103 C\n0.380652 0.631725 0.190408 C\n0.619348 0.131725 0.809592 C\n0.380652 0.131725 0.309592 C\n0.619348 0.631725 0.690408 C\n0.191050 0.660747 0.913292 C\n0.808950 0.160747 0.086708 C\n0.191050 0.160747 0.586708 C\n0.808950 0.660747 0.413292 C\n0.828212 0.763616 0.090004 C\n0.171788 0.263616 0.909996 C\n0.828212 0.263616 0.409996 C\n0.171788 0.763616 0.590004 C\n0.867044 0.648464 0.769554 C\n0.132956 0.148464 0.230446 C\n0.867044 0.148464 0.730446 C\n0.132956 0.648464 0.269554 C\n0.163527 0.501236 0.116506 C\n0.836473 0.001236 0.883494 C\n0.163527 0.001236 0.383494 C\n0.836473 0.501236 0.616506 C\n0.386424 0.631185 0.921965 S\n0.613576 0.131185 0.078035 S\n0.386424 0.131185 0.578035 S\n0.613576 0.631185 0.421965 S\n0.670728 0.829790 0.047567 S\n0.329272 0.329790 0.952433 S\n0.670728 0.329790 0.452433 S\n0.329272 0.829790 0.547567 S\n0.360696 0.504439 0.128466 S\n0.639304 0.004439 0.871534 S\n0.360696 0.004439 0.371534 S\n0.639304 0.504439 0.628466 S\n0.679172 0.585381 0.768130 S\n0.320828 0.085381 0.231870 S\n0.679172 0.085381 0.731870 S\n0.320828 0.585381 0.268130 S\n0.782982 0.463983 0.958450 Cl\n0.217018 0.963983 0.041550 Cl\n0.782982 0.963983 0.541550 Cl\n0.217018 0.463983 0.458450 Cl\n0.257863 0.947096 0.780625 Cl\n0.742137 0.447096 0.219375 Cl\n0.257863 0.447096 0.719375 Cl\n0.742137 0.947096 0.280625 Cl\n0.253426 0.075433 0.745767 O\n0.746574 0.575433 0.254233 O\n0.253426 0.575433 0.754233 O\n0.746574 0.075433 0.245767 O\n0.288716 0.973999 0.846416 O\n0.711284 0.473999 0.153584 O\n0.288716 0.473999 0.653584 O\n0.711284 0.973999 0.346416 O\n0.379169 0.861978 0.754959 O\n0.620831 0.361978 0.245041 O\n0.379169 0.361978 0.745041 O\n0.620831 0.861978 0.254959 O\n0.920948 0.456965 0.992650 O\n0.079052 0.956965 0.007350 O\n0.920948 0.956965 0.507350 O\n0.079052 0.456965 0.492650 O\n0.118822 0.874359 0.774374 O\n0.881178 0.374359 0.225626 O\n0.118822 0.374359 0.725626 O\n0.881178 0.874359 0.274374 O\n0.659257 0.436522 0.001219 O\n0.340743 0.936522 0.998781 O\n0.659257 0.936522 0.498781 O\n0.340743 0.436522 0.501219 O\n0.764636 0.601059 0.931239 O\n0.235364 0.101059 0.068761 O\n0.764636 0.101059 0.568761 O\n0.235364 0.601059 0.431239 O\n0.781028 0.360679 0.908787 O\n0.218972 0.860679 0.091213 O\n0.781028 0.860679 0.591213 O\n0.218972 0.360679 0.408787 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Ag-C-Cl-H-O-S",
"density": 2.203294128311858,
"density_atomic": 0.07989442508229298,
"volume": 1902.5107176556653,
"volume_molar": 7.537623249428312,
"formula_full": "Ag8 H64 C24 S16 Cl8 O32",
"formula_reduced": "AgH8C3S2ClO4",
"formula_anonymous": "ABC2D3E4F8",
"energy": -752.88209389,
"energy_per_atom": -4.953171670328947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.93809389,
"band_gap": 3.464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.134000Z",
"spacegroup": 29
},
{
"id": "mp-1218823",
"created_at": "2022-09-04T14:46:34.646060Z",
"structure_string": "Sr8 Ca1 Y3 Cu12 Pb8 O32\n1.0\n7.677156 0.000000 0.000000\n-0.070897 7.682236 0.000000\n-3.664982 -3.790627 15.940304\nSr Ca Y Cu Pb O\n8 1 3 12 8 32\ndirect\n0.107253 0.109683 0.218932 Sr\n0.608390 0.611099 0.221364 Sr\n0.391610 0.388901 0.778636 Sr\n0.892747 0.890317 0.781068 Sr\n0.609846 0.109168 0.220835 Sr\n0.109918 0.609125 0.220835 Sr\n0.890082 0.390875 0.779165 Sr\n0.390154 0.890832 0.779165 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.301919 0.301681 0.105288 Cu\n0.803466 0.803239 0.105264 Cu\n0.698081 0.698319 0.894712 Cu\n0.196534 0.196761 0.894736 Cu\n0.749990 0.250021 0.499999 Cu\n0.250010 0.749979 0.500001 Cu\n0.301827 0.803644 0.105753 Cu\n0.803074 0.302308 0.105696 Cu\n0.698173 0.196356 0.894247 Cu\n0.196926 0.697692 0.894304 Cu\n0.249945 0.250004 0.499978 Cu\n0.750055 0.749996 0.500022 Cu\n0.445936 0.947186 0.388403 Pb\n0.946028 0.446899 0.388443 Pb\n0.554064 0.052814 0.611597 Pb\n0.053972 0.553101 0.611557 Pb\n0.441535 0.451143 0.388633 Pb\n0.941999 0.951493 0.388654 Pb\n0.558465 0.548857 0.611367 Pb\n0.058001 0.048507 0.611346 Pb\n0.546556 0.794290 0.092161 O\n0.048008 0.304770 0.095534 O\n0.951992 0.695230 0.904466 O\n0.453444 0.205710 0.907839 O\n0.378588 0.372862 0.251723 O\n0.877200 0.871499 0.251794 O\n0.621412 0.627138 0.748277 O\n0.122800 0.128501 0.748206 O\n0.545552 0.297334 0.091429 O\n0.047195 0.790278 0.094732 O\n0.952805 0.209722 0.905268 O\n0.454448 0.702666 0.908571 O\n0.790446 0.047608 0.095416 O\n0.297497 0.545852 0.092191 O\n0.702503 0.454148 0.907809 O\n0.209554 0.952392 0.904584 O\n0.371553 0.876951 0.251390 O\n0.870091 0.378484 0.251434 O\n0.628447 0.123049 0.748610 O\n0.129909 0.621516 0.748566 O\n0.134322 0.209419 0.386867 O\n0.634325 0.709497 0.386996 O\n0.365675 0.290503 0.613004 O\n0.865678 0.790581 0.613133 O\n0.304251 0.047769 0.094968 O\n0.793712 0.546111 0.091518 O\n0.206288 0.453889 0.908482 O\n0.695749 0.952231 0.905032 O\n0.199276 0.640054 0.386070 O\n0.699265 0.140004 0.386068 O\n0.300735 0.859996 0.613932 O\n0.800724 0.359946 0.613930 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Y",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ca-Cu-O-Pb-Sr-Y",
"density": 6.959025091684077,
"density_atomic": 0.06807620918533046,
"volume": 940.122852989164,
"volume_molar": 8.846175238114895,
"formula_full": "Sr8 Ca1 Y3 Cu12 Pb8 O32",
"formula_reduced": "Sr8CaY3Cu12(PbO4)8",
"formula_anonymous": "AB3C8D8E12F32",
"energy": -402.13482566,
"energy_per_atom": -6.2833566509375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.15082566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1233617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.841000Z",
"spacegroup": 2
},
{
"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
}
]
}