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=volume&page=10365",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10363",
"results": [
{
"id": "mp-753516",
"created_at": "2022-09-04T14:47:39.983486Z",
"structure_string": "Li9 V6 P12 H6 O48\n1.0\n12.587309 0.000000 0.000000\n-1.378956 9.292595 0.000000\n-1.456395 -1.234932 7.281451\nLi V P H O\n9 6 12 6 48\ndirect\n0.171745 0.038440 0.842038 Li\n0.155594 0.290905 0.155460 Li\n0.421722 0.058401 0.344381 Li\n0.243249 0.615816 0.647758 Li\n0.507438 0.378206 0.849488 Li\n0.759695 0.390018 0.349037 Li\n0.583178 0.948922 0.654802 Li\n0.840486 0.704611 0.844817 Li\n0.824891 0.960393 0.159782 Li\n0.999120 0.501628 0.004711 V\n0.331962 0.335089 0.497404 V\n0.001649 0.997976 0.495463 V\n0.668382 0.168000 0.003806 V\n0.334101 0.825393 0.006774 V\n0.662602 0.665191 0.488221 V\n0.172799 0.019885 0.230507 P\n0.156376 0.316204 0.764316 P\n0.404257 0.058658 0.740067 P\n0.072230 0.724041 0.737946 P\n0.255238 0.610906 0.266448 P\n0.507767 0.358172 0.233789 P\n0.492707 0.648704 0.766199 P\n0.741165 0.394940 0.738278 P\n0.929522 0.279230 0.269401 P\n0.594948 0.941621 0.267891 P\n0.840158 0.686080 0.229958 P\n0.824363 0.975660 0.755102 P\n0.006859 0.512227 0.508874 H\n0.319084 0.332095 0.989990 H\n0.337735 0.848320 0.507809 H\n0.676798 0.187437 0.516775 H\n0.653199 0.664215 0.990891 H\n0.984317 0.991633 0.983565 H\n0.110724 0.158807 0.660655 O\n0.069526 0.397076 0.823737 O\n0.098717 0.039115 0.049822 O\n0.007005 0.333934 0.144361 O\n0.232798 0.291560 0.948002 O\n0.224310 0.178435 0.336271 O\n0.065394 0.615796 0.560512 O\n0.225570 0.401826 0.650918 O\n0.385899 0.208178 0.691512 O\n0.053821 0.874782 0.690654 O\n0.525551 0.067783 0.842250 O\n0.192759 0.736696 0.846299 O\n0.135600 0.591203 0.150068 O\n0.275676 0.458611 0.305950 O\n0.442812 0.272772 0.354827 O\n0.108622 0.939976 0.354093 O\n0.274495 0.714743 0.447961 O\n0.601483 0.048674 0.445182 O\n0.442427 0.491827 0.660746 O\n0.731437 0.050072 0.808803 O\n0.399170 0.725387 0.813915 O\n0.433998 0.374936 0.054671 O\n0.673878 0.001313 0.148030 O\n0.330628 0.672461 0.142500 O\n0.658581 0.331844 0.848562 O\n0.324668 0.995440 0.853322 O\n0.566787 0.624375 0.946278 O\n0.269346 0.946239 0.186624 O\n0.604971 0.285639 0.192006 O\n0.559397 0.510545 0.356653 O\n0.728525 0.289513 0.552751 O\n0.392330 0.954528 0.551917 O\n0.557847 0.734985 0.648514 O\n0.892452 0.056257 0.640571 O\n0.722029 0.542879 0.683611 O\n0.859284 0.412833 0.853227 O\n0.474691 0.925538 0.156240 O\n0.807563 0.264228 0.157555 O\n0.947772 0.125622 0.307740 O\n0.621749 0.795524 0.318872 O\n0.773430 0.602568 0.350238 O\n0.939822 0.387405 0.444259 O\n0.774021 0.817496 0.653215 O\n0.766416 0.708639 0.050679 O\n0.991825 0.667379 0.855709 O\n0.897489 0.952334 0.941815 O\n0.928302 0.600268 0.181973 O\n0.890436 0.842649 0.338883 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.951454352206792,
"density_atomic": 0.0951036498165657,
"volume": 851.7023285250505,
"volume_molar": 6.332186799997058,
"formula_full": "Li9 V6 P12 H6 O48",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -599.23106981,
"energy_per_atom": -7.397914442098766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.05506981,
"band_gap": 0.2650000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9999395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.311000Z",
"spacegroup": 1
},
{
"id": "mp-1249661",
"created_at": "2022-09-04T14:42:38.094048Z",
"structure_string": "Li12 Mn12 Si12 O48\n1.0\n18.897464 0.000076 0.003901\n0.000033 8.120718 0.000023\n0.001146 0.000016 5.550146\nLi Mn Si O\n12 12 12 48\ndirect\n0.082966 0.575887 0.007284 Li\n0.083641 0.078900 0.500398 Li\n0.249579 0.921955 0.017427 Li\n0.250415 0.421949 0.517487 Li\n0.416367 0.578905 0.000463 Li\n0.417027 0.075887 0.507338 Li\n0.582962 0.924082 0.007339 Li\n0.583637 0.421087 0.500408 Li\n0.749576 0.578071 0.017426 Li\n0.750412 0.078068 0.517481 Li\n0.916365 0.921083 0.000377 Li\n0.917029 0.424116 0.507344 Li\n0.999535 0.249035 0.990494 Mn\n0.000430 0.750917 0.490592 Mn\n0.166935 0.750113 0.510213 Mn\n0.166765 0.249984 0.016949 Mn\n0.333222 0.749930 0.516773 Mn\n0.333048 0.250065 0.010408 Mn\n0.499542 0.250921 0.990521 Mn\n0.500460 0.749036 0.490658 Mn\n0.666910 0.749940 0.510164 Mn\n0.666734 0.250236 0.016790 Mn\n0.833223 0.750094 0.516755 Mn\n0.833062 0.249901 0.010342 Mn\n0.083260 0.903845 0.994747 Si\n0.083622 0.404582 0.504141 Si\n0.249790 0.596185 0.018273 Si\n0.250225 0.096189 0.518330 Si\n0.416390 0.904556 0.004214 Si\n0.416732 0.403818 0.494798 Si\n0.583252 0.596151 0.994794 Si\n0.583600 0.095385 0.504154 Si\n0.749786 0.903840 0.018239 Si\n0.750226 0.403841 0.518292 Si\n0.916390 0.595440 0.004149 Si\n0.916756 0.096155 0.494726 Si\n0.988424 0.983747 0.491692 O\n0.011579 0.016177 0.991673 O\n0.012315 0.517947 0.496058 O\n0.081029 0.277250 0.739877 O\n0.085770 0.277797 0.266537 O\n0.083614 0.773700 0.224173 O\n0.083145 0.781157 0.749643 O\n0.154488 0.017207 0.006208 O\n0.155161 0.516995 0.515069 O\n0.178403 0.483029 0.015883 O\n0.178760 0.983351 0.507824 O\n0.250972 0.226599 0.289407 O\n0.249385 0.219675 0.763420 O\n0.249097 0.726619 0.789310 O\n0.250584 0.719703 0.263389 O\n0.321242 0.483296 0.007870 O\n0.321602 0.982992 0.515932 O\n0.344835 0.016980 0.015120 O\n0.345515 0.517189 0.506209 O\n0.416909 0.281119 0.249695 O\n0.416363 0.273681 0.724253 O\n0.414286 0.777767 0.766652 O\n0.418938 0.777240 0.240014 O\n0.487686 0.017983 0.996116 O\n0.488425 0.516186 0.491779 O\n0.511577 0.483803 0.991727 O\n0.512303 0.981983 0.496158 O\n0.581030 0.222737 0.739906 O\n0.585744 0.222185 0.266530 O\n0.583601 0.726249 0.224246 O\n0.583125 0.718818 0.749733 O\n0.654478 0.482806 0.006226 O\n0.655157 0.982995 0.515039 O\n0.678397 0.016995 0.015876 O\n0.678753 0.516681 0.507810 O\n0.749385 0.280358 0.763405 O\n0.750965 0.273418 0.289378 O\n0.750599 0.780319 0.263323 O\n0.749081 0.773418 0.789257 O\n0.821240 0.016725 0.007806 O\n0.821592 0.517019 0.515915 O\n0.844829 0.483024 0.015065 O\n0.845514 0.982803 0.506194 O\n0.916915 0.218876 0.249641 O\n0.916381 0.226305 0.724200 O\n0.914297 0.722198 0.766519 O\n0.918948 0.722752 0.239900 O\n0.987688 0.481998 0.996049 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.601985426201337,
"density_atomic": 0.0986227119769243,
"volume": 851.7307861058849,
"volume_molar": 6.106241289946538,
"formula_full": "Li12 Mn12 Si12 O48",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -654.98854006,
"energy_per_atom": -7.7974826197619045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.99654006,
"band_gap": 0.1706999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0005276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.628000Z",
"spacegroup": 33
},
{
"id": "mp-863024",
"created_at": "2022-09-04T14:45:57.650281Z",
"structure_string": "Rb4 Ba4 Ta4 S16\n1.0\n7.115353 0.000000 0.000000\n0.000000 9.467714 0.000000\n0.000000 0.000000 12.643346\nRb Ba Ta S\n4 4 4 16\ndirect\n0.750000 0.362986 0.088400 Rb\n0.250000 0.137014 0.588400 Rb\n0.750000 0.862986 0.411600 Rb\n0.250000 0.637014 0.911600 Rb\n0.750000 0.020173 0.825204 Ba\n0.250000 0.479827 0.325204 Ba\n0.750000 0.520173 0.674796 Ba\n0.250000 0.979827 0.174796 Ba\n0.750000 0.269510 0.421242 Ta\n0.250000 0.230490 0.921242 Ta\n0.750000 0.769510 0.078758 Ta\n0.250000 0.730490 0.578758 Ta\n0.750000 0.194065 0.592931 S\n0.250000 0.305935 0.092931 S\n0.750000 0.694065 0.907069 S\n0.250000 0.805935 0.407069 S\n0.750000 0.010465 0.084530 S\n0.250000 0.489535 0.584530 S\n0.750000 0.510465 0.415470 S\n0.250000 0.989535 0.915470 S\n0.008305 0.184327 0.337450 S\n0.991695 0.315673 0.837450 S\n0.491695 0.684327 0.162550 S\n0.508305 0.815673 0.662550 S\n0.991695 0.815673 0.662550 S\n0.008305 0.684327 0.162550 S\n0.508305 0.315673 0.837450 S\n0.491695 0.184327 0.337450 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Ba",
"Ta",
"S"
],
"chemical_system": "Ba-Rb-S-Ta",
"density": 4.148769481309542,
"density_atomic": 0.03287414203272555,
"volume": 851.7332550345058,
"volume_molar": 18.31877697068133,
"formula_full": "Rb4 Ba4 Ta4 S16",
"formula_reduced": "RbBaTaS4",
"formula_anonymous": "ABCD4",
"energy": -174.58183387,
"energy_per_atom": -6.2350654953571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.53383387,
"band_gap": 2.4711,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.324000Z",
"spacegroup": 62
},
{
"id": "mp-1019735",
"created_at": "2022-09-04T14:42:10.747841Z",
"structure_string": "Ba4 Na4 Eu4 Si12 O36\n1.0\n5.739803 0.000000 0.000000\n0.000000 11.674805 0.000000\n0.000000 0.000000 12.710419\nBa Na Eu Si O\n4 4 4 12 36\ndirect\n0.102983 0.617298 0.418900 Ba\n0.397017 0.382702 0.918900 Ba\n0.602983 0.882702 0.581100 Ba\n0.897017 0.117298 0.081100 Ba\n0.069953 0.285401 0.393956 Na\n0.430047 0.714599 0.893956 Na\n0.569953 0.214599 0.606044 Na\n0.930047 0.785401 0.106044 Na\n0.111731 0.969634 0.362261 Eu\n0.388269 0.030366 0.862261 Eu\n0.611731 0.530366 0.637739 Eu\n0.888269 0.469634 0.137739 Eu\n0.599062 0.803816 0.312979 Si\n0.900938 0.196184 0.812979 Si\n0.099062 0.696184 0.687021 Si\n0.400938 0.303816 0.187021 Si\n0.596618 0.152531 0.357287 Si\n0.903382 0.847469 0.857287 Si\n0.096618 0.347469 0.642713 Si\n0.403382 0.652531 0.142713 Si\n0.104273 0.087772 0.623742 Si\n0.395727 0.912228 0.123742 Si\n0.604273 0.412228 0.376258 Si\n0.895727 0.587772 0.876258 Si\n0.371825 0.814014 0.388690 O\n0.128175 0.185986 0.888690 O\n0.871825 0.685986 0.611310 O\n0.628175 0.314014 0.111310 O\n0.841599 0.814191 0.376549 O\n0.658401 0.185809 0.876548 O\n0.341599 0.685809 0.623452 O\n0.158401 0.314191 0.123451 O\n0.860186 0.123733 0.318284 O\n0.639814 0.876267 0.818284 O\n0.360186 0.376267 0.681716 O\n0.139814 0.623733 0.181716 O\n0.610940 0.277716 0.425695 O\n0.889060 0.722284 0.925695 O\n0.110940 0.222284 0.574305 O\n0.389060 0.777716 0.074305 O\n0.354488 0.059594 0.677541 O\n0.145512 0.940406 0.177541 O\n0.854488 0.440406 0.322459 O\n0.645512 0.559594 0.822459 O\n0.900448 0.096614 0.717778 O\n0.599552 0.903386 0.217778 O\n0.400448 0.403386 0.282222 O\n0.099552 0.596614 0.782222 O\n0.418120 0.181179 0.255482 O\n0.081880 0.818821 0.755482 O\n0.918120 0.318821 0.744518 O\n0.581880 0.681179 0.244518 O\n0.464146 0.060081 0.430063 O\n0.035854 0.939919 0.930063 O\n0.964146 0.439919 0.569937 O\n0.535854 0.560081 0.069937 O\n0.011896 0.997441 0.537418 O\n0.488104 0.002559 0.037418 O\n0.511896 0.502559 0.462582 O\n0.988104 0.497441 0.962582 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Eu",
"Si",
"O"
],
"chemical_system": "Ba-Eu-Na-O-Si",
"density": 4.215255500363677,
"density_atomic": 0.07044412202320266,
"volume": 851.7389141458444,
"volume_molar": 8.548819386259717,
"formula_full": "Ba4 Na4 Eu4 Si12 O36",
"formula_reduced": "BaNaEu(SiO3)3",
"formula_anonymous": "ABCD3E9",
"energy": -491.2495460900001,
"energy_per_atom": -8.187492434833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.51754609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.401000Z",
"spacegroup": 19
},
{
"id": "mp-1096598",
"created_at": "2022-09-04T14:40:07.438572Z",
"structure_string": "Li1 Ti2 Ir1\n1.0\n-5.290600 5.327086 7.555336\n5.290600 -5.327086 7.555336\n5.290600 5.327086 -7.555336\nLi Ti Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.291554 0.291554 Ti\n0.000000 0.708446 0.708446 Ti\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ti",
"Ir"
],
"chemical_system": "Ir-Li-Ti",
"density": 0.5749150509960621,
"density_atomic": 0.004696254036511445,
"volume": 851.7426802088736,
"volume_molar": 128.23285778793758,
"formula_full": "Li1 Ti2 Ir1",
"formula_reduced": "LiTi2Ir",
"formula_anonymous": "ABC2",
"energy": -16.31790206,
"energy_per_atom": -4.079475515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.31790206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4609014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.527000Z",
"spacegroup": 71
},
{
"id": "mp-1202387",
"created_at": "2022-09-04T14:48:11.036278Z",
"structure_string": "Co4 P4 N20 O24\n1.0\n-6.736154 0.000000 1.536130\n0.000000 -11.075764 0.000000\n5.954946 0.000000 10.058455\nCo P N O\n4 4 20 24\ndirect\n0.669640 0.654000 0.844106 Co\n0.830360 0.154000 0.655894 Co\n0.330360 0.346000 0.155894 Co\n0.169640 0.846000 0.344106 Co\n0.226122 0.524493 0.757415 P\n0.273878 0.024493 0.742585 P\n0.773878 0.475507 0.242585 P\n0.726122 0.975507 0.257415 P\n0.453187 0.694024 0.909846 N\n0.046813 0.194024 0.590154 N\n0.546813 0.305976 0.090154 N\n0.953187 0.805976 0.409846 N\n0.864486 0.789932 0.910754 N\n0.635514 0.289932 0.589246 N\n0.135514 0.210068 0.089246 N\n0.364486 0.710068 0.410754 N\n0.793321 0.525672 0.900462 N\n0.706679 0.025672 0.599538 N\n0.206679 0.474328 0.099538 N\n0.293321 0.974328 0.400462 N\n0.523465 0.638971 0.697887 N\n0.976535 0.138971 0.802113 N\n0.476535 0.361029 0.302113 N\n0.023465 0.861029 0.197887 N\n0.995013 0.853813 0.941094 N\n0.504987 0.353813 0.558906 N\n0.004987 0.146187 0.058906 N\n0.495013 0.646187 0.441094 N\n0.376017 0.431549 0.818026 O\n0.123983 0.931549 0.681974 O\n0.623983 0.568451 0.181974 O\n0.876017 0.068451 0.318026 O\n0.837004 0.423802 0.900042 O\n0.662996 0.923802 0.599958 O\n0.162996 0.576198 0.099958 O\n0.337004 0.076198 0.400042 O\n0.010732 0.509156 0.686874 O\n0.489268 0.009156 0.813126 O\n0.989268 0.490844 0.313126 O\n0.510732 0.990844 0.186874 O\n0.242080 0.645563 0.843285 O\n0.257920 0.145563 0.656715 O\n0.757920 0.354437 0.156715 O\n0.742080 0.854437 0.343285 O\n0.346320 0.598092 0.651815 O\n0.153680 0.098092 0.848185 O\n0.653680 0.401908 0.348185 O\n0.846320 0.901908 0.151815 O\n0.954326 0.755049 0.498417 O\n0.545674 0.255049 0.001583 O\n0.045674 0.244951 0.501583 O\n0.454326 0.744951 0.998417 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Co",
"P",
"N",
"O"
],
"chemical_system": "Co-N-O-P",
"density": 1.9958397250091493,
"density_atomic": 0.0610501991564501,
"volume": 851.7580731676626,
"volume_molar": 9.864244250157775,
"formula_full": "Co4 P4 N20 O24",
"formula_reduced": "CoPN5O6",
"formula_anonymous": "ABC5D6",
"energy": -369.33969499,
"energy_per_atom": -7.102686442115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.29969499,
"band_gap": 0.5804,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.283000Z",
"spacegroup": 14
},
{
"id": "mp-1182214",
"created_at": "2022-09-04T14:46:40.898157Z",
"structure_string": "Cd2 C4 S4 N16 Cl4\n1.0\n6.285354 0.000000 0.000000\n0.000000 10.232207 0.000000\n0.000000 8.202476 13.244085\nCd C S N Cl\n2 4 4 16 4\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.515709 0.487630 0.368159 C\n0.015709 0.512370 0.131841 C\n0.484291 0.512370 0.631841 C\n0.984291 0.487630 0.868159 C\n0.341285 0.363966 0.389338 S\n0.841285 0.636034 0.110662 S\n0.658715 0.636034 0.610662 S\n0.158715 0.363966 0.889338 S\n0.842870 0.260514 0.548935 N\n0.342870 0.739486 0.951065 N\n0.157130 0.739486 0.451065 N\n0.657130 0.260514 0.048935 N\n0.793118 0.140831 0.575220 N\n0.293118 0.859169 0.924780 N\n0.206882 0.859169 0.424780 N\n0.706882 0.140831 0.075220 N\n0.652353 0.582199 0.356211 N\n0.152353 0.417801 0.143789 N\n0.347647 0.417801 0.643789 N\n0.847647 0.582199 0.856211 N\n0.786585 0.673258 0.343881 N\n0.286585 0.326742 0.156119 N\n0.213415 0.326742 0.656119 N\n0.713415 0.673258 0.843881 N\n0.735724 0.077877 0.365586 Cl\n0.235724 0.922123 0.134414 Cl\n0.264276 0.922123 0.634414 Cl\n0.764276 0.077877 0.865586 Cl\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Cd",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-N-S",
"density": 1.4953689373418342,
"density_atomic": 0.035220882629612614,
"volume": 851.7674107001776,
"volume_molar": 17.098210806724,
"formula_full": "Cd2 C4 S4 N16 Cl4",
"formula_reduced": "CdC2S2(N4Cl)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -196.00117851,
"energy_per_atom": -6.5333726169999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.75717851,
"band_gap": 0.8439,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.008217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.823000Z",
"spacegroup": 14
},
{
"id": "mp-705834",
"created_at": "2022-09-04T14:42:23.222354Z",
"structure_string": "Ba2 Fe30 O46\n1.0\n5.864190 -0.021737 27.525069\n2.881077 5.107698 27.525069\n-0.037377 -0.021737 28.142793\nBa Fe O\n2 30 46\ndirect\n0.098994 0.098994 0.098994 Ba\n0.901006 0.901006 0.901006 Ba\n0.304576 0.805114 0.304576 Fe\n0.774378 0.273950 0.774378 Fe\n0.774378 0.774378 0.273950 Fe\n0.726050 0.225622 0.225622 Fe\n0.225622 0.225622 0.726050 Fe\n0.748700 0.748700 0.748700 Fe\n0.194886 0.695424 0.695424 Fe\n0.218132 0.218132 0.218132 Fe\n0.637715 0.637715 0.637715 Fe\n0.977665 0.977665 0.977665 Fe\n0.695424 0.194886 0.695424 Fe\n0.175027 0.175027 0.175027 Fe\n0.432929 0.432929 0.432929 Fe\n0.296340 0.296340 0.296340 Fe\n0.824973 0.824973 0.824973 Fe\n0.304576 0.304576 0.805114 Fe\n0.805114 0.304576 0.304576 Fe\n0.500000 0.000000 0.500000 Fe\n0.781868 0.781868 0.781868 Fe\n0.362285 0.362285 0.362285 Fe\n0.225622 0.726050 0.225622 Fe\n0.251300 0.251300 0.251300 Fe\n0.273950 0.774378 0.774378 Fe\n0.703660 0.703660 0.703660 Fe\n0.500000 0.500000 0.000000 Fe\n0.695424 0.695424 0.194886 Fe\n0.567071 0.567071 0.567071 Fe\n0.500000 0.500000 0.500000 Fe\n0.022335 0.022335 0.022335 Fe\n0.000000 0.500000 0.500000 Fe\n0.968011 0.968011 0.443458 O\n0.385078 0.385078 0.933887 O\n0.044522 0.044522 0.044522 O\n0.904289 0.904289 0.402538 O\n0.807304 0.340796 0.807304 O\n0.459011 0.459011 0.459011 O\n0.031989 0.556542 0.031989 O\n0.472963 0.472963 0.925058 O\n0.095711 0.095711 0.597462 O\n0.597462 0.095711 0.095711 O\n0.151625 0.151625 0.151625 O\n0.527037 0.527037 0.074942 O\n0.807304 0.807304 0.340796 O\n0.527037 0.074942 0.527037 O\n0.192696 0.659204 0.192696 O\n0.363961 0.363961 0.815537 O\n0.363961 0.815537 0.363961 O\n0.815537 0.363961 0.363961 O\n0.443458 0.968011 0.968011 O\n0.933887 0.385078 0.385078 O\n0.031989 0.031989 0.556542 O\n0.540989 0.540989 0.540989 O\n0.074942 0.527037 0.527037 O\n0.192696 0.192696 0.659204 O\n0.184463 0.636039 0.636039 O\n0.848375 0.848375 0.848375 O\n0.904289 0.402538 0.904289 O\n0.556542 0.031989 0.031989 O\n0.472963 0.925058 0.472963 O\n0.681053 0.681053 0.681053 O\n0.595326 0.595326 0.595326 O\n0.614922 0.614922 0.066113 O\n0.066113 0.614922 0.614922 O\n0.925058 0.472963 0.472963 O\n0.659204 0.192696 0.192696 O\n0.340796 0.807304 0.807304 O\n0.402538 0.904289 0.904289 O\n0.385078 0.933887 0.385078 O\n0.955478 0.955478 0.955478 O\n0.095711 0.597462 0.095711 O\n0.404674 0.404674 0.404674 O\n0.636039 0.636039 0.184463 O\n0.614922 0.066113 0.614922 O\n0.968011 0.443458 0.968011 O\n0.636039 0.184463 0.636039 O\n0.318947 0.318947 0.318947 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.236342214855595,
"density_atomic": 0.09157382067506128,
"volume": 851.7718210838187,
"volume_molar": 6.576268976882425,
"formula_full": "Ba2 Fe30 O46",
"formula_reduced": "BaFe15O23",
"formula_anonymous": "AB15C23",
"energy": -606.32288508,
"energy_per_atom": -7.7733703215384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.04088508,
"band_gap": 0.7532000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9994794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.929000Z",
"spacegroup": 166
},
{
"id": "mp-1093579",
"created_at": "2022-09-04T14:47:14.044244Z",
"structure_string": "Mg2 Ir1 Pd1\n1.0\n-4.983117 5.466654 7.817026\n4.983117 -5.466654 7.817026\n4.983117 5.466654 -7.817026\nMg Ir Pd\n2 1 1\ndirect\n0.000000 0.248353 0.248353 Mg\n0.000000 0.751647 0.751647 Mg\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Ir",
"Pd"
],
"chemical_system": "Ir-Mg-Pd",
"density": 0.6769605811626516,
"density_atomic": 0.004696083087994115,
"volume": 851.7736856543909,
"volume_molar": 128.23752576686837,
"formula_full": "Mg2 Ir1 Pd1",
"formula_reduced": "Mg2IrPd",
"formula_anonymous": "ABC2",
"energy": -9.30966434,
"energy_per_atom": -2.327416085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.30966434,
"band_gap": 0.4329999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3485039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.832000Z",
"spacegroup": 71
},
{
"id": "mp-571248",
"created_at": "2022-09-04T14:45:56.279499Z",
"structure_string": "Cs4 Na2 Au6 C12 N12\n1.0\n3.653854 -6.328661 0.000000\n3.653854 6.328661 0.000000\n0.000000 0.000000 18.418461\nCs Na Au C N\n4 2 6 12 12\ndirect\n0.666667 0.333333 0.445460 Cs\n0.333333 0.666667 0.554540 Cs\n0.666667 0.333333 0.054540 Cs\n0.333333 0.666667 0.945460 Cs\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.651694 0.825847 0.250000 Au\n0.825847 0.174153 0.750000 Au\n0.174153 0.825847 0.250000 Au\n0.825847 0.651694 0.750000 Au\n0.174153 0.348306 0.250000 Au\n0.348306 0.174153 0.750000 Au\n0.830258 0.660516 0.641945 C\n0.339484 0.169742 0.858055 C\n0.830258 0.169742 0.641945 C\n0.169742 0.830258 0.141945 C\n0.169742 0.339484 0.358055 C\n0.660516 0.830258 0.358055 C\n0.169742 0.339484 0.141945 C\n0.169742 0.830258 0.358055 C\n0.830258 0.169742 0.858055 C\n0.339484 0.169742 0.641945 C\n0.830258 0.660516 0.858055 C\n0.660516 0.830258 0.141945 C\n0.836530 0.673061 0.578359 N\n0.163470 0.326939 0.078359 N\n0.326939 0.163470 0.578359 N\n0.836530 0.163470 0.921641 N\n0.673061 0.836530 0.421641 N\n0.836530 0.163470 0.578359 N\n0.326939 0.163470 0.921641 N\n0.163470 0.836530 0.421641 N\n0.673061 0.836530 0.078359 N\n0.163470 0.326939 0.421641 N\n0.163470 0.836530 0.078359 N\n0.836530 0.673061 0.921641 N\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cs",
"Na",
"Au",
"C",
"N"
],
"chemical_system": "Au-C-Cs-N-Na",
"density": 4.038412213361011,
"density_atomic": 0.042262593385715655,
"volume": 851.8171062395724,
"volume_molar": 14.249340320973833,
"formula_full": "Cs4 Na2 Au6 C12 N12",
"formula_reduced": "Cs2NaAu3(CN)6",
"formula_anonymous": "AB2C3D6E6",
"energy": -243.74461879,
"energy_per_atom": -6.7706838552777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.41261879,
"band_gap": 2.5885,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0914762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.652000Z",
"spacegroup": 194
},
{
"id": "mp-602551",
"created_at": "2022-09-04T14:47:11.305268Z",
"structure_string": "Eu4 Tl4 Mo8 O32\n1.0\n5.264533 0.000000 0.000000\n0.000000 8.484826 0.000000\n0.000000 0.000000 19.069985\nEu Tl Mo O\n4 4 8 32\ndirect\n0.500000 0.750000 0.493298 Eu\n0.500000 0.250000 0.506702 Eu\n0.000000 0.250000 0.006702 Eu\n0.000000 0.750000 0.993298 Eu\n0.500000 0.750000 0.730473 Tl\n0.500000 0.250000 0.269527 Tl\n0.000000 0.250000 0.769527 Tl\n0.000000 0.750000 0.230473 Tl\n0.521269 0.016997 0.899059 Mo\n0.478731 0.983003 0.100941 Mo\n0.021269 0.483003 0.399059 Mo\n0.021269 0.983003 0.600941 Mo\n0.521269 0.516997 0.100941 Mo\n0.978731 0.516997 0.600941 Mo\n0.978731 0.016997 0.399059 Mo\n0.478731 0.483003 0.899059 Mo\n0.244166 0.995873 0.461413 O\n0.276146 0.652240 0.903165 O\n0.234326 0.315094 0.410434 O\n0.255834 0.495873 0.038587 O\n0.755834 0.504127 0.461413 O\n0.776146 0.847760 0.403165 O\n0.755834 0.004127 0.538587 O\n0.234326 0.815094 0.589566 O\n0.100099 0.023339 0.313057 O\n0.734326 0.684906 0.089566 O\n0.600099 0.476661 0.813057 O\n0.223854 0.652240 0.403165 O\n0.223854 0.152240 0.596835 O\n0.744166 0.504127 0.961413 O\n0.765674 0.184906 0.410434 O\n0.399901 0.023339 0.813057 O\n0.899901 0.976661 0.686943 O\n0.244166 0.495873 0.538587 O\n0.734326 0.184906 0.910434 O\n0.100099 0.523339 0.686943 O\n0.600099 0.976661 0.186943 O\n0.723854 0.847760 0.903165 O\n0.776146 0.347760 0.596835 O\n0.265674 0.815094 0.089566 O\n0.399901 0.523339 0.186943 O\n0.765674 0.684906 0.589566 O\n0.723854 0.347760 0.096835 O\n0.265674 0.315094 0.910434 O\n0.276146 0.152240 0.096835 O\n0.899901 0.476661 0.313057 O\n0.744166 0.004127 0.038587 O\n0.255834 0.995873 0.961413 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Eu",
"Tl",
"Mo",
"O"
],
"chemical_system": "Eu-Mo-O-Tl",
"density": 5.272851754888371,
"density_atomic": 0.056349243899203434,
"volume": 851.8304182725429,
"volume_molar": 10.687172255181101,
"formula_full": "Eu4 Tl4 Mo8 O32",
"formula_reduced": "EuTl(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -400.76954879,
"energy_per_atom": -8.349365599791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.16954879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0936975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.243000Z",
"spacegroup": 60
},
{
"id": "mp-1210495",
"created_at": "2022-09-04T14:44:02.345597Z",
"structure_string": "Na12 P12 H4 O36\n1.0\n7.636473 0.000000 0.000000\n0.000000 8.338706 0.000000\n0.000000 0.000000 13.377117\nNa P H O\n12 12 4 36\ndirect\n0.318159 0.010985 0.080926 Na\n0.681841 0.989015 0.919074 Na\n0.181841 0.989015 0.580926 Na\n0.681841 0.510985 0.919074 Na\n0.818159 0.010985 0.419074 Na\n0.318159 0.489015 0.080926 Na\n0.818159 0.489015 0.419074 Na\n0.181841 0.510985 0.580926 Na\n0.464197 0.250000 0.727893 Na\n0.535803 0.750000 0.272107 Na\n0.035803 0.750000 0.227893 Na\n0.964197 0.250000 0.772107 Na\n0.261631 0.076019 0.336812 P\n0.738369 0.923981 0.663188 P\n0.238369 0.923981 0.836812 P\n0.738369 0.576019 0.663188 P\n0.761631 0.076019 0.163188 P\n0.261631 0.423981 0.336812 P\n0.761631 0.423981 0.163188 P\n0.238369 0.576019 0.836812 P\n0.996966 0.250000 0.030492 P\n0.003034 0.750000 0.969508 P\n0.503034 0.750000 0.530492 P\n0.496966 0.250000 0.469508 P\n0.005897 0.250000 0.583100 H\n0.994103 0.750000 0.416900 H\n0.494103 0.750000 0.083100 H\n0.505897 0.250000 0.916900 H\n0.247847 0.250000 0.280550 O\n0.752153 0.750000 0.719450 O\n0.252153 0.750000 0.780550 O\n0.747847 0.250000 0.219450 O\n0.382319 0.250000 0.560734 O\n0.617681 0.750000 0.439266 O\n0.117681 0.750000 0.060734 O\n0.882319 0.250000 0.939266 O\n0.192210 0.250000 0.021834 O\n0.807790 0.750000 0.978166 O\n0.307790 0.750000 0.521834 O\n0.692210 0.250000 0.478166 O\n0.446630 0.098202 0.397341 O\n0.553370 0.901798 0.602659 O\n0.053370 0.901798 0.897341 O\n0.553370 0.598202 0.602659 O\n0.946630 0.098202 0.102659 O\n0.446630 0.401798 0.397341 O\n0.946630 0.401798 0.102659 O\n0.053370 0.598202 0.897341 O\n0.291835 0.548808 0.257470 O\n0.708165 0.451192 0.742530 O\n0.208165 0.451192 0.757470 O\n0.708165 0.048808 0.742530 O\n0.791835 0.548808 0.242530 O\n0.291835 0.951192 0.257470 O\n0.791835 0.951192 0.242530 O\n0.208165 0.048808 0.757470 O\n0.115750 0.055620 0.410134 O\n0.884250 0.944380 0.589866 O\n0.384250 0.944380 0.910134 O\n0.884250 0.555620 0.589866 O\n0.615750 0.055620 0.089866 O\n0.115750 0.444380 0.410134 O\n0.615750 0.444380 0.089866 O\n0.384250 0.555620 0.910134 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 2.3929975425053924,
"density_atomic": 0.07513217575884845,
"volume": 851.8321125880958,
"volume_molar": 8.015395134208877,
"formula_full": "Na12 P12 H4 O36",
"formula_reduced": "Na3P3HO9",
"formula_anonymous": "AB3C3D9",
"energy": -421.18710658,
"energy_per_atom": -6.5810485403125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.45510658,
"band_gap": 3.43,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.017000Z",
"spacegroup": 62
}
]
}