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=nsites&page=10394",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10392",
"results": [
{
"id": "mp-562977",
"created_at": "2022-09-04T14:39:47.371956Z",
"structure_string": "Rb4 Nb4 S8 O36\n1.0\n5.254803 0.000000 0.000000\n0.000000 9.080042 0.000000\n0.000000 0.000000 17.674944\nRb Nb S O\n4 4 8 36\ndirect\n0.750000 0.671108 0.065020 Rb\n0.250000 0.171108 0.434980 Rb\n0.750000 0.828892 0.565020 Rb\n0.250000 0.328892 0.934980 Rb\n0.750000 0.579344 0.309675 Nb\n0.250000 0.079344 0.190325 Nb\n0.750000 0.920656 0.809675 Nb\n0.250000 0.420656 0.690325 Nb\n0.750000 0.977243 0.304857 S\n0.750000 0.369067 0.569576 S\n0.250000 0.630933 0.430424 S\n0.250000 0.022757 0.695143 S\n0.250000 0.869067 0.930424 S\n0.750000 0.130933 0.069576 S\n0.750000 0.522757 0.804857 S\n0.250000 0.477243 0.195143 S\n0.750000 0.521240 0.546571 O\n0.250000 0.757272 0.988888 O\n0.750000 0.101599 0.840420 O\n0.750000 0.978760 0.046571 O\n0.019495 0.936198 0.723071 O\n0.250000 0.168273 0.731329 O\n0.023055 0.662866 0.377799 O\n0.750000 0.668273 0.768671 O\n0.019495 0.563802 0.223071 O\n0.519495 0.436198 0.776929 O\n0.976945 0.337134 0.622201 O\n0.750000 0.257272 0.511112 O\n0.250000 0.742728 0.488888 O\n0.750000 0.979036 0.386789 O\n0.523055 0.162866 0.122201 O\n0.480505 0.936198 0.723071 O\n0.250000 0.331727 0.231329 O\n0.476945 0.662866 0.377799 O\n0.750000 0.831727 0.268671 O\n0.476945 0.837134 0.877799 O\n0.980505 0.063802 0.276929 O\n0.523055 0.337134 0.622201 O\n0.250000 0.020964 0.613211 O\n0.750000 0.242728 0.011112 O\n0.750000 0.398401 0.340420 O\n0.023055 0.837134 0.877799 O\n0.250000 0.478760 0.453429 O\n0.976945 0.162866 0.122201 O\n0.750000 0.520964 0.886789 O\n0.250000 0.479036 0.113211 O\n0.480505 0.563802 0.223071 O\n0.250000 0.601599 0.659580 O\n0.519495 0.063802 0.276929 O\n0.250000 0.021240 0.953429 O\n0.250000 0.898401 0.159580 O\n0.980505 0.436198 0.776929 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"S",
"O"
],
"chemical_system": "Nb-O-Rb-S",
"density": 3.0440716689142286,
"density_atomic": 0.061659642247988714,
"volume": 843.3393075954183,
"volume_molar": 9.766746189962587,
"formula_full": "Rb4 Nb4 S8 O36",
"formula_reduced": "RbNbS2O9",
"formula_anonymous": "ABC2D9",
"energy": -373.552879,
"energy_per_atom": -7.183709211538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.820879,
"band_gap": 3.2458,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1200316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.300000Z",
"spacegroup": 62
},
{
"id": "mp-1046171",
"created_at": "2022-09-04T14:39:57.872227Z",
"structure_string": "Ca8 Ta8 Cr4 O32\n1.0\n5.431524 -0.114412 -0.083394\n-0.229804 6.313071 8.253411\n0.228925 -12.661733 3.406768\nCa Ta Cr O\n8 8 4 32\ndirect\n0.755200 0.583901 0.563494 Ca\n0.755163 0.583866 0.063511 Ca\n0.247960 0.417126 0.435870 Ca\n0.247977 0.417055 0.935857 Ca\n0.745906 0.423024 0.272096 Ca\n0.745912 0.422967 0.772058 Ca\n0.257151 0.578066 0.727560 Ca\n0.257166 0.578114 0.227619 Ca\n0.750400 0.231226 0.477191 Ta\n0.750430 0.231228 0.977230 Ta\n0.253571 0.769797 0.522671 Ta\n0.253347 0.769697 0.022595 Ta\n0.761759 0.770097 0.879590 Ta\n0.761761 0.770123 0.379577 Ta\n0.241946 0.230573 0.119922 Ta\n0.242032 0.230600 0.619870 Ta\n0.745492 0.004689 0.177872 Cr\n0.260399 0.995502 0.822322 Cr\n0.746025 0.004656 0.677776 Cr\n0.259878 0.995672 0.321830 Cr\n0.087281 0.147788 0.461071 O\n0.087328 0.147783 0.961164 O\n0.916704 0.852921 0.538502 O\n0.916528 0.852929 0.038557 O\n0.435029 0.854291 0.921559 O\n0.435109 0.854285 0.421589 O\n0.568643 0.146617 0.078135 O\n0.568716 0.146645 0.578105 O\n0.596989 0.111766 0.343324 O\n0.597293 0.111678 0.843351 O\n0.408207 0.888483 0.656326 O\n0.407920 0.888493 0.156294 O\n0.949098 0.873834 0.815313 O\n0.948920 0.873886 0.315247 O\n0.055991 0.126527 0.184403 O\n0.056144 0.126590 0.684355 O\n0.485304 0.369240 0.553573 O\n0.485315 0.369229 0.053591 O\n0.517645 0.631416 0.445724 O\n0.517653 0.631434 0.945735 O\n0.020796 0.633813 0.381650 O\n0.020864 0.633781 0.881634 O\n0.981932 0.366710 0.617917 O\n0.981936 0.366706 0.117949 O\n0.337910 0.374404 0.258642 O\n0.337921 0.374398 0.758617 O\n0.665266 0.626687 0.740812 O\n0.665252 0.626695 0.240806 O\n0.161048 0.629474 0.582442 O\n0.161058 0.629460 0.082438 O\n0.842148 0.371353 0.417111 O\n0.842165 0.371338 0.917112 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O-Ta",
"density": 6.040537729090135,
"density_atomic": 0.07602377081132525,
"volume": 683.9965900803959,
"volume_molar": 7.921391816969546,
"formula_full": "Ca8 Ta8 Cr4 O32",
"formula_reduced": "Ca2Ta2CrO8",
"formula_anonymous": "AB2C2D8",
"energy": -472.85986670000005,
"energy_per_atom": -9.093458975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.8798667,
"band_gap": 2.1716,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.980000Z",
"spacegroup": 2
},
{
"id": "mp-25871",
"created_at": "2022-09-04T14:39:43.580149Z",
"structure_string": "Li6 Cu4 P10 O32\n1.0\n7.018372 0.000000 0.000000\n0.000000 5.103433 0.000000\n0.000000 0.339326 17.519083\nLi Cu P O\n6 4 10 32\ndirect\n0.327610 0.268164 0.962676 Li\n0.672390 0.731836 0.037324 Li\n0.024369 0.500000 0.250000 Li\n0.672390 0.268164 0.462676 Li\n0.327610 0.731836 0.537324 Li\n0.975631 0.500000 0.750000 Li\n0.169573 0.742591 0.087983 Cu\n0.169573 0.257409 0.412017 Cu\n0.830427 0.742591 0.587983 Cu\n0.830427 0.257409 0.912017 Cu\n0.873844 0.781309 0.410484 P\n0.466718 0.723840 0.376270 P\n0.247086 0.000000 0.250000 P\n0.466718 0.276160 0.123730 P\n0.126156 0.781309 0.910484 P\n0.533282 0.723840 0.876270 P\n0.752914 0.000000 0.750000 P\n0.873844 0.218691 0.089516 P\n0.126156 0.218691 0.589516 P\n0.533282 0.276160 0.623730 P\n0.805797 0.626657 0.482575 O\n0.911935 0.929079 0.072459 O\n0.387559 0.103112 0.063174 O\n0.805797 0.373343 0.017425 O\n0.194203 0.626657 0.982575 O\n0.612441 0.896888 0.936826 O\n0.088065 0.070921 0.927541 O\n0.554738 0.429727 0.889691 O\n0.981220 0.638726 0.862897 O\n0.316660 0.788675 0.855503 O\n0.865779 0.171087 0.802905 O\n0.615378 0.800621 0.793160 O\n0.615378 0.199379 0.706840 O\n0.865779 0.828913 0.697095 O\n0.316660 0.211325 0.644497 O\n0.981220 0.361274 0.637103 O\n0.554738 0.570273 0.610309 O\n0.018780 0.361274 0.137103 O\n0.612441 0.103112 0.563174 O\n0.194203 0.373343 0.517425 O\n0.088065 0.929079 0.572459 O\n0.387559 0.896888 0.436826 O\n0.911935 0.070921 0.427541 O\n0.445262 0.429727 0.389691 O\n0.018780 0.638726 0.362897 O\n0.683340 0.788675 0.355503 O\n0.134221 0.171087 0.302905 O\n0.384622 0.800621 0.293160 O\n0.384622 0.199379 0.206840 O\n0.134221 0.828913 0.197095 O\n0.683340 0.211325 0.144497 O\n0.445262 0.570273 0.110309 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.9573673570560643,
"density_atomic": 0.08286920494125194,
"volume": 627.494858154656,
"volume_molar": 7.267043003814561,
"formula_full": "Li6 Cu4 P10 O32",
"formula_reduced": "Li3Cu2P5O16",
"formula_anonymous": "A2B3C5D16",
"energy": -364.61620461,
"energy_per_atom": -7.011850088653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.63220461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.673059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.706000Z",
"spacegroup": 13
},
{
"id": "mp-19464",
"created_at": "2022-09-04T14:39:41.251237Z",
"structure_string": "Na10 Lu2 Mo8 O32\n1.0\n-5.749477 5.749477 5.742934\n5.749477 -5.749477 5.742934\n5.749477 5.749477 -5.742934\nNa Lu Mo O\n10 2 8 32\ndirect\n0.349644 0.765117 0.176388 Na\n0.015117 0.338729 0.915473 Na\n0.423256 0.099644 0.084527 Na\n0.588729 0.173256 0.823612 Na\n0.900356 0.984883 0.323612 Na\n0.234883 0.411271 0.584527 Na\n0.826744 0.650356 0.415473 Na\n0.661271 0.576744 0.676388 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Lu\n0.250000 0.750000 0.500000 Lu\n0.557191 0.831391 0.910146 Mo\n0.081391 0.671245 0.774200 Mo\n0.328755 0.102955 0.410146 Mo\n0.352955 0.442809 0.274200 Mo\n0.168609 0.078755 0.725800 Mo\n0.692809 0.918609 0.589854 Mo\n0.921245 0.647045 0.089854 Mo\n0.897045 0.307191 0.225800 Mo\n0.114238 0.019056 0.257091 O\n0.269056 0.511965 0.404818 O\n0.107147 0.864238 0.595182 O\n0.761965 0.857147 0.742909 O\n0.135762 0.730944 0.242909 O\n0.980944 0.238035 0.095182 O\n0.142853 0.885762 0.904818 O\n0.488035 0.892853 0.757091 O\n0.349671 0.019867 0.547888 O\n0.269867 0.221979 0.170196 O\n0.051783 0.099671 0.829804 O\n0.471979 0.801783 0.452112 O\n0.900329 0.730133 0.952112 O\n0.980133 0.528021 0.329804 O\n0.198217 0.650329 0.670196 O\n0.778021 0.948217 0.047888 O\n0.453439 0.070447 0.321748 O\n0.320447 0.498699 0.117008 O\n0.381691 0.203439 0.882992 O\n0.748699 0.131691 0.678252 O\n0.470188 0.864178 0.038890 O\n0.114178 0.575288 0.893991 O\n0.681298 0.220188 0.106009 O\n0.825288 0.431298 0.961110 O\n0.779812 0.885822 0.461110 O\n0.135822 0.174712 0.606009 O\n0.568702 0.529812 0.393991 O\n0.424712 0.318702 0.538890 O\n0.501301 0.618309 0.821748 O\n0.868309 0.546561 0.617008 O\n0.929553 0.251301 0.382992 O\n0.796561 0.679553 0.178252 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"Lu",
"Mo",
"O"
],
"chemical_system": "Lu-Mo-Na-O",
"density": 4.065890308253501,
"density_atomic": 0.0684782802658268,
"volume": 759.3648642772639,
"volume_molar": 8.794234809376883,
"formula_full": "Na10 Lu2 Mo8 O32",
"formula_reduced": "Na5Lu(MoO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -388.75280301,
"energy_per_atom": -7.4760154425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.15280301,
"band_gap": 3.6258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.634000Z",
"spacegroup": 88
},
{
"id": "mp-1350503",
"created_at": "2022-09-04T14:39:41.364422Z",
"structure_string": "V8 P8 O36\n1.0\n6.372965 0.000000 0.000000\n0.000000 7.702972 0.000000\n0.000000 0.000000 13.815252\nV P O\n8 8 36\ndirect\n0.250000 0.849792 0.378249 V\n0.750000 0.150208 0.621751 V\n0.750000 0.349792 0.121751 V\n0.250000 0.650208 0.878249 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.750000 0.853560 0.436277 P\n0.250000 0.146440 0.563723 P\n0.250000 0.353560 0.063723 P\n0.750000 0.646440 0.936277 P\n0.250000 0.894423 0.191421 P\n0.250000 0.605577 0.691421 P\n0.750000 0.394423 0.308579 P\n0.750000 0.105577 0.808579 P\n0.554728 0.094038 0.877318 O\n0.054728 0.905962 0.122682 O\n0.445272 0.594038 0.622682 O\n0.945272 0.405962 0.377318 O\n0.445272 0.905962 0.122682 O\n0.945272 0.094038 0.877318 O\n0.554728 0.405962 0.377318 O\n0.054728 0.594038 0.622682 O\n0.750000 0.835973 0.984206 O\n0.250000 0.164027 0.015794 O\n0.250000 0.335973 0.515794 O\n0.750000 0.664027 0.484206 O\n0.250000 0.636312 0.450003 O\n0.750000 0.363688 0.549997 O\n0.750000 0.136312 0.049997 O\n0.250000 0.863688 0.950003 O\n0.250000 0.724809 0.252343 O\n0.750000 0.275191 0.747657 O\n0.750000 0.224809 0.247657 O\n0.250000 0.775191 0.752343 O\n0.945715 0.634588 0.874145 O\n0.445715 0.365412 0.125855 O\n0.054285 0.134588 0.625855 O\n0.554285 0.865412 0.374145 O\n0.054285 0.365412 0.125855 O\n0.554285 0.634588 0.874145 O\n0.945715 0.865412 0.374145 O\n0.445715 0.134588 0.625855 O\n0.250000 0.012271 0.481649 O\n0.750000 0.534834 0.230423 O\n0.750000 0.965166 0.730423 O\n0.250000 0.034834 0.269577 O\n0.250000 0.487729 0.981649 O\n0.750000 0.512271 0.018351 O\n0.750000 0.987729 0.518351 O\n0.250000 0.465166 0.769577 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.0147721046051954,
"density_atomic": 0.07667339256358574,
"volume": 678.2013715758835,
"volume_molar": 7.854277160105835,
"formula_full": "V8 P8 O36",
"formula_reduced": "V2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -427.10647449,
"energy_per_atom": -8.213586047884615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.77447449,
"band_gap": 1.0819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0008702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.466000Z",
"spacegroup": 62
},
{
"id": "mp-1226457",
"created_at": "2022-09-04T14:39:46.919953Z",
"structure_string": "Cs16 Mn12 O24\n1.0\n8.569087 0.000000 0.000000\n0.000000 12.521109 0.000000\n0.000000 5.778795 11.136044\nCs Mn O\n16 12 24\ndirect\n0.000240 0.341528 0.842172 Cs\n0.000240 0.658472 0.157828 Cs\n0.605167 0.177243 0.166750 Cs\n0.605167 0.822757 0.833250 Cs\n0.396592 0.333260 0.322508 Cs\n0.396592 0.666740 0.677492 Cs\n0.499859 0.325269 0.825669 Cs\n0.499859 0.674731 0.174331 Cs\n0.118100 0.156644 0.165451 Cs\n0.118100 0.843356 0.834549 Cs\n0.879426 0.333349 0.340874 Cs\n0.879426 0.666651 0.659126 Cs\n0.254824 0.175487 0.664364 Cs\n0.254824 0.824513 0.335636 Cs\n0.745991 0.838053 0.323169 Cs\n0.745991 0.161947 0.676831 Cs\n0.648291 0.000000 0.000000 Mn\n0.351462 0.500000 0.500000 Mn\n0.315022 0.000000 0.000000 Mn\n0.685019 0.500000 0.500000 Mn\n0.165811 0.000000 0.500000 Mn\n0.833245 0.000000 0.500000 Mn\n0.500465 0.500000 0.000000 Mn\n0.832010 0.500000 0.000000 Mn\n0.168857 0.500000 0.000000 Mn\n0.498287 0.000000 0.500000 Mn\n0.978993 0.000000 0.000000 Mn\n0.020894 0.500000 0.500000 Mn\n0.999941 0.400092 0.100945 O\n0.999941 0.599908 0.899055 O\n0.147989 0.108977 0.910647 O\n0.147989 0.891023 0.089353 O\n0.852179 0.589615 0.390928 O\n0.852179 0.410385 0.609072 O\n0.469238 0.054801 0.874479 O\n0.469238 0.945199 0.125521 O\n0.531095 0.625486 0.445195 O\n0.531095 0.374514 0.554805 O\n0.825767 0.111246 0.001494 O\n0.825767 0.888754 0.998506 O\n0.173682 0.497014 0.389475 O\n0.173682 0.502986 0.610525 O\n0.678370 0.526491 0.877967 O\n0.678370 0.473509 0.122033 O\n0.322758 0.621547 0.973962 O\n0.322758 0.378453 0.026038 O\n0.332965 0.931469 0.618075 O\n0.332965 0.068531 0.381925 O\n0.652050 0.875910 0.574474 O\n0.652050 0.124090 0.425526 O\n0.012597 0.035926 0.590104 O\n0.012597 0.964074 0.409896 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"O"
],
"chemical_system": "Cs-Mn-O",
"density": 4.405173265375559,
"density_atomic": 0.043520618325507764,
"volume": 1194.8359651297144,
"volume_molar": 13.83744301369537,
"formula_full": "Cs16 Mn12 O24",
"formula_reduced": "Cs4Mn3O6",
"formula_anonymous": "A3B4C6",
"energy": -335.50913256,
"energy_per_atom": -6.452098703076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.00513256,
"band_gap": 1.2663000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.9958955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.517000Z",
"spacegroup": 3
},
{
"id": "mp-15739",
"created_at": "2022-09-04T14:39:46.040206Z",
"structure_string": "Ba4 Zn8 As8 O32\n1.0\n10.199624 0.000000 0.000000\n0.000000 8.965030 0.000000\n0.000000 0.237341 9.584455\nBa Zn As O\n4 8 8 32\ndirect\n0.915934 0.250676 0.608997 Ba\n0.415934 0.749324 0.891003 Ba\n0.084066 0.749324 0.391003 Ba\n0.584066 0.250676 0.108997 Ba\n0.685655 0.579542 0.441726 Zn\n0.185655 0.420458 0.058274 Zn\n0.314345 0.420458 0.558274 Zn\n0.814345 0.579542 0.941726 Zn\n0.923401 0.071986 0.216836 Zn\n0.423401 0.928014 0.283164 Zn\n0.076599 0.928014 0.783164 Zn\n0.576599 0.071986 0.716836 Zn\n0.413388 0.559503 0.258161 As\n0.913388 0.440497 0.241839 As\n0.586612 0.440497 0.741839 As\n0.086612 0.559503 0.758161 As\n0.201196 0.052563 0.068208 As\n0.701196 0.947437 0.431792 As\n0.798804 0.947437 0.931792 As\n0.298804 0.052563 0.568208 As\n0.419885 0.736397 0.182719 O\n0.919885 0.263603 0.317281 O\n0.580115 0.263603 0.817281 O\n0.080115 0.736397 0.682719 O\n0.642915 0.781080 0.496797 O\n0.142915 0.218920 0.003203 O\n0.357085 0.218920 0.503203 O\n0.857085 0.781080 0.996797 O\n0.696843 0.439126 0.606803 O\n0.196843 0.560874 0.893197 O\n0.303157 0.560874 0.393197 O\n0.803157 0.439126 0.106803 O\n0.697630 0.079684 0.559704 O\n0.197630 0.920316 0.940296 O\n0.302370 0.920316 0.440296 O\n0.802370 0.079684 0.059704 O\n0.869149 0.555815 0.376168 O\n0.369149 0.444185 0.123832 O\n0.130851 0.444185 0.623832 O\n0.630851 0.555815 0.876168 O\n0.898904 0.012074 0.797312 O\n0.398904 0.987926 0.702688 O\n0.101096 0.987926 0.202688 O\n0.601096 0.012074 0.297312 O\n0.936618 0.488273 0.807821 O\n0.436618 0.511727 0.692179 O\n0.063382 0.511727 0.192179 O\n0.563382 0.488273 0.307821 O\n0.637770 0.938470 0.876413 O\n0.137770 0.061530 0.623587 O\n0.362230 0.061530 0.123587 O\n0.862230 0.938470 0.376413 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"As",
"O"
],
"chemical_system": "As-Ba-O-Zn",
"density": 4.137949588080003,
"density_atomic": 0.05933350602153361,
"volume": 876.4019436358253,
"volume_molar": 10.149645897908707,
"formula_full": "Ba4 Zn8 As8 O32",
"formula_reduced": "BaZn2(AsO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -324.38621715,
"energy_per_atom": -6.238196483653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.40221715,
"band_gap": 2.9793,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.029000Z",
"spacegroup": 14
},
{
"id": "mp-766534",
"created_at": "2022-09-04T14:39:44.701900Z",
"structure_string": "Li12 Cr1 Fe3 P4 C4 O28\n1.0\n6.502413 0.000000 0.000000\n0.000000 8.555069 0.000000\n0.000000 0.823416 9.947246\nLi Cr Fe P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.905015 0.620481 Li\n0.000000 0.906198 0.119601 Li\n0.225482 0.725432 0.876723 Li\n0.774518 0.725432 0.876723 Li\n0.224881 0.725704 0.376444 Li\n0.775119 0.725704 0.376444 Li\n0.725922 0.274288 0.624582 Li\n0.274078 0.274288 0.624582 Li\n0.725909 0.274111 0.122849 Li\n0.274091 0.274111 0.122849 Li\n0.500000 0.093645 0.880280 Li\n0.500000 0.092736 0.379744 Li\n0.000000 0.334800 0.392387 Cr\n0.500000 0.664989 0.607107 Fe\n0.500000 0.665364 0.106631 Fe\n0.000000 0.335146 0.893674 Fe\n0.000000 0.587527 0.641113 P\n0.000000 0.589737 0.140317 P\n0.500000 0.411935 0.859049 P\n0.500000 0.412581 0.358805 P\n0.500000 0.965606 0.648125 C\n0.500000 0.965622 0.148422 C\n0.000000 0.035502 0.851694 C\n0.000000 0.032240 0.353140 C\n0.500000 0.929054 0.524715 O\n0.000000 0.889775 0.821608 O\n0.500000 0.929206 0.024800 O\n0.500000 0.852593 0.744849 O\n0.000000 0.887679 0.320090 O\n0.500000 0.852638 0.244997 O\n0.186631 0.689030 0.587369 O\n0.813369 0.689030 0.587369 O\n0.187065 0.690158 0.085207 O\n0.812935 0.690158 0.085207 O\n0.500000 0.577938 0.909123 O\n0.000000 0.572873 0.798169 O\n0.500000 0.578458 0.409351 O\n0.000000 0.578932 0.296372 O\n0.500000 0.427490 0.702077 O\n0.000000 0.422007 0.591526 O\n0.500000 0.428267 0.201656 O\n0.000000 0.422615 0.092188 O\n0.313326 0.310505 0.912549 O\n0.686674 0.310505 0.912549 O\n0.686186 0.311339 0.412187 O\n0.313814 0.311339 0.412187 O\n0.000000 0.147965 0.755508 O\n0.500000 0.110493 0.678059 O\n0.000000 0.146622 0.258011 O\n0.000000 0.071008 0.975316 O\n0.500000 0.110516 0.178128 O\n0.000000 0.064095 0.477066 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Fe-Li-O-P",
"density": 2.769041546013684,
"density_atomic": 0.09397285435177286,
"volume": 553.3512880788535,
"volume_molar": 6.408383358727241,
"formula_full": "Li12 Cr1 Fe3 P4 C4 O28",
"formula_reduced": "Li12CrFe3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -377.22162688,
"energy_per_atom": -7.254262055384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.21862688,
"band_gap": 2.4315999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0003626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.968000Z",
"spacegroup": 6
},
{
"id": "mp-1179366",
"created_at": "2022-09-04T14:39:44.686964Z",
"structure_string": "Ti4 Si4 C28 N4 Cl12\n1.0\n16.496479 0.000000 0.000000\n0.000000 7.853465 0.000000\n0.000000 0.429623 10.107803\nTi Si C N Cl\n4 4 28 4 12\ndirect\n0.542233 0.967254 0.676327 Ti\n0.042233 0.032746 0.823673 Ti\n0.457767 0.032746 0.323673 Ti\n0.957767 0.967254 0.176327 Ti\n0.632635 0.362726 0.736380 Si\n0.132635 0.637274 0.763620 Si\n0.367365 0.637274 0.263620 Si\n0.867365 0.362726 0.236380 Si\n0.727792 0.190845 0.750483 C\n0.227792 0.809155 0.749517 C\n0.272208 0.809155 0.249517 C\n0.772208 0.190845 0.250483 C\n0.698524 0.220150 0.870886 C\n0.198524 0.779850 0.629114 C\n0.301476 0.779850 0.129114 C\n0.801476 0.220150 0.370886 C\n0.661377 0.346149 0.932347 C\n0.161377 0.653851 0.567653 C\n0.338623 0.653851 0.067653 C\n0.838623 0.346149 0.432347 C\n0.468630 0.264545 0.749056 C\n0.968630 0.735455 0.750944 C\n0.531370 0.735455 0.250944 C\n0.031370 0.264545 0.249056 C\n0.383944 0.226428 0.729304 C\n0.883944 0.773572 0.770696 C\n0.616056 0.773572 0.270696 C\n0.116056 0.226428 0.229304 C\n0.415160 0.410092 0.744868 C\n0.915160 0.589908 0.755132 C\n0.584840 0.589908 0.255132 C\n0.084840 0.410092 0.244868 C\n0.331303 0.372671 0.721641 C\n0.831303 0.627329 0.778359 C\n0.668697 0.627329 0.278359 C\n0.168697 0.372671 0.221641 C\n0.540515 0.206566 0.750670 N\n0.040515 0.793434 0.749330 N\n0.459485 0.793434 0.249330 N\n0.959485 0.206566 0.250670 N\n0.664492 0.862607 0.665543 Cl\n0.164492 0.137393 0.834457 Cl\n0.335508 0.137393 0.334457 Cl\n0.835508 0.862607 0.165543 Cl\n0.493803 0.831803 0.854704 Cl\n0.993803 0.168197 0.645296 Cl\n0.506197 0.168197 0.145296 Cl\n0.006197 0.831803 0.354704 Cl\n0.441007 0.851590 0.542009 Cl\n0.941007 0.148410 0.957991 Cl\n0.558993 0.148410 0.457991 Cl\n0.058993 0.851590 0.042009 Cl\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Ti",
"Si",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Si-Ti",
"density": 1.4222209472791678,
"density_atomic": 0.039709462041270474,
"volume": 1309.5115704653929,
"volume_molar": 15.165505777290873,
"formula_full": "Ti4 Si4 C28 N4 Cl12",
"formula_reduced": "TiSiC7NCl3",
"formula_anonymous": "ABCD3E7",
"energy": -333.37459116,
"energy_per_atom": -6.4110498300000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.56259116,
"band_gap": 0.1657,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.613000Z",
"spacegroup": 14
},
{
"id": "mp-1101665",
"created_at": "2022-09-04T14:39:48.415132Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.503554 0.000000 0.000000\n0.093733 8.564105 0.000000\n0.049649 0.816817 10.210742\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.749135 0.913251 0.121503 Na\n0.495472 0.259132 0.626231 Na\n0.778578 0.916428 0.621593 Li\n0.974367 0.718345 0.379699 Li\n0.529856 0.714703 0.381041 Li\n0.974073 0.718841 0.872931 Li\n0.514328 0.725863 0.868028 Li\n0.471819 0.282211 0.125988 Li\n0.028436 0.284039 0.123837 Li\n0.021832 0.276582 0.628395 Li\n0.238937 0.092085 0.382545 Li\n0.233525 0.103744 0.891030 Li\n0.245502 0.666826 0.104458 Fe\n0.248178 0.665739 0.604875 Fe\n0.760798 0.333850 0.390326 Fe\n0.751714 0.338254 0.891637 Fe\n0.746691 0.579496 0.136823 P\n0.754912 0.589865 0.636698 P\n0.251784 0.413193 0.355227 P\n0.245761 0.417058 0.858205 P\n0.245936 0.967231 0.150840 C\n0.242227 0.961039 0.657853 C\n0.751608 0.030428 0.361705 C\n0.757883 0.041004 0.842790 C\n0.746292 0.881909 0.345275 O\n0.752354 0.892551 0.823441 O\n0.242617 0.931889 0.029919 O\n0.244824 0.935140 0.534739 O\n0.240182 0.854054 0.244200 O\n0.255610 0.841532 0.745599 O\n0.933178 0.674530 0.079187 O\n0.557975 0.678944 0.085536 O\n0.933716 0.701424 0.589822 O\n0.559524 0.677952 0.582553 O\n0.752860 0.569016 0.289960 O\n0.244296 0.576895 0.408605 O\n0.748279 0.571331 0.789934 O\n0.251426 0.580780 0.909824 O\n0.742578 0.411114 0.091831 O\n0.240728 0.432784 0.202277 O\n0.777834 0.427858 0.582821 O\n0.227347 0.434875 0.706335 O\n0.447582 0.317356 0.396923 O\n0.074278 0.305362 0.410710 O\n0.437188 0.314190 0.900745 O\n0.064888 0.315994 0.918792 O\n0.763326 0.133712 0.260786 O\n0.770535 0.145739 0.743416 O\n0.746581 0.080130 0.478341 O\n0.750584 0.089622 0.958882 O\n0.254866 0.112431 0.179976 O\n0.225199 0.101681 0.695315 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.7992231668244463,
"density_atomic": 0.0914351763659562,
"volume": 568.7089156133679,
"volume_molar": 6.586240656328198,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.56522781,
"energy_per_atom": -7.183946688653847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.30522781,
"band_gap": 3.1758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.473000Z",
"spacegroup": 1
},
{
"id": "mp-562028",
"created_at": "2022-09-04T14:39:42.217737Z",
"structure_string": "Cs14 Fe8 F30\n1.0\n11.304375 0.000000 0.000000\n0.000000 7.965836 0.000000\n0.000000 0.354525 11.999337\nCs Fe F\n14 8 30\ndirect\n0.318821 0.498266 0.469910 Cs\n0.653045 0.843319 0.803129 Cs\n0.818821 0.501734 0.030090 Cs\n0.997853 0.672164 0.666113 Cs\n0.000000 0.000000 0.000000 Cs\n0.153045 0.156681 0.696871 Cs\n0.502147 0.672164 0.166113 Cs\n0.497853 0.327836 0.833887 Cs\n0.681179 0.501734 0.530090 Cs\n0.181179 0.498266 0.969910 Cs\n0.500000 0.000000 0.500000 Cs\n0.846955 0.843319 0.303129 Cs\n0.002147 0.327836 0.333887 Cs\n0.346955 0.156681 0.196871 Cs\n0.172099 0.736346 0.225280 Fe\n0.337437 0.922241 0.928337 Fe\n0.827901 0.263654 0.774720 Fe\n0.837437 0.077759 0.571663 Fe\n0.162563 0.922241 0.428337 Fe\n0.672099 0.263654 0.274720 Fe\n0.327901 0.736346 0.725280 Fe\n0.662563 0.077759 0.071663 Fe\n0.976599 0.328854 0.859992 F\n0.399459 0.978798 0.756211 F\n0.234007 0.826525 0.581360 F\n0.265993 0.826525 0.081360 F\n0.250409 0.505616 0.721750 F\n0.687985 0.178313 0.667428 F\n0.750409 0.494384 0.778250 F\n0.312015 0.821687 0.332572 F\n0.591469 0.312758 0.105044 F\n0.765993 0.173475 0.418640 F\n0.249591 0.505616 0.221750 F\n0.899459 0.021202 0.743789 F\n0.812015 0.178313 0.167428 F\n0.908531 0.312758 0.605044 F\n0.737050 0.852157 0.056926 F\n0.262950 0.147843 0.943074 F\n0.476599 0.671146 0.640008 F\n0.023401 0.671146 0.140008 F\n0.091469 0.687242 0.394956 F\n0.762950 0.852157 0.556926 F\n0.749591 0.494384 0.278250 F\n0.100541 0.978798 0.256211 F\n0.734007 0.173475 0.918640 F\n0.237050 0.147843 0.443074 F\n0.600541 0.021202 0.243789 F\n0.187985 0.821687 0.832572 F\n0.523401 0.328854 0.359992 F\n0.408531 0.687242 0.894956 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"F"
],
"chemical_system": "Cs-F-Fe",
"density": 4.421935686557069,
"density_atomic": 0.04812471561643442,
"volume": 1080.5258656373687,
"volume_molar": 12.51361318786362,
"formula_full": "Cs14 Fe8 F30",
"formula_reduced": "Cs7Fe4F15",
"formula_anonymous": "A4B7C15",
"energy": -283.24512729,
"energy_per_atom": -5.447021678653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.33712729000004,
"band_gap": 3.431,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9994063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.127000Z",
"spacegroup": 14
},
{
"id": "mp-780729",
"created_at": "2022-09-04T14:39:41.167767Z",
"structure_string": "Li2 Mn2 P6 H16 O26\n1.0\n7.136541 0.000000 0.000000\n1.581551 7.548203 0.000000\n2.698918 0.502080 9.635877\nLi Mn P H O\n2 2 6 16 26\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.818640 0.809012 0.761965 Mn\n0.181360 0.190988 0.238035 Mn\n0.326879 0.805498 0.742809 P\n0.240656 0.804631 0.477495 P\n0.594126 0.461002 0.730905 P\n0.405874 0.538998 0.269095 P\n0.759344 0.195369 0.522505 P\n0.673121 0.194502 0.257191 P\n0.360827 0.981047 0.965962 H\n0.818451 0.818639 0.430343 H\n0.309868 0.863786 0.101800 H\n0.920999 0.740926 0.204512 H\n0.690390 0.694628 0.398238 H\n0.856408 0.661928 0.011465 H\n0.649465 0.624870 0.005311 H\n0.099241 0.658142 0.084935 H\n0.900759 0.341858 0.915065 H\n0.350535 0.375130 0.994689 H\n0.143592 0.338072 0.988535 H\n0.309610 0.305372 0.601762 H\n0.079001 0.259074 0.795488 H\n0.690132 0.136214 0.898200 H\n0.181549 0.181361 0.569657 H\n0.639173 0.018953 0.034038 H\n0.476132 0.878034 0.791302 O\n0.270692 0.984430 0.060120 O\n0.192823 0.960029 0.382420 O\n0.362483 0.860399 0.576754 O\n0.111096 0.854606 0.812739 O\n0.976300 0.746758 0.101773 O\n0.826531 0.714566 0.379886 O\n0.786755 0.623064 0.947815 O\n0.759903 0.562459 0.674143 O\n0.079893 0.710865 0.563414 O\n0.419336 0.656999 0.391638 O\n0.380780 0.590015 0.746718 O\n0.414143 0.651984 0.136977 O\n0.585857 0.348016 0.863023 O\n0.619220 0.409985 0.253282 O\n0.580664 0.343001 0.608362 O\n0.920107 0.289135 0.436586 O\n0.240097 0.437541 0.325857 O\n0.213245 0.376936 0.052185 O\n0.173469 0.285434 0.620114 O\n0.023700 0.253242 0.898227 O\n0.888904 0.145394 0.187261 O\n0.637517 0.139601 0.423246 O\n0.807177 0.039971 0.617580 O\n0.729308 0.015570 0.939880 O\n0.523868 0.121966 0.208698 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.372804068018746,
"density_atomic": 0.10017993816140744,
"volume": 519.0660021791876,
"volume_molar": 6.011324093949106,
"formula_full": "Li2 Mn2 P6 H16 O26",
"formula_reduced": "LiMnP3H8O13",
"formula_anonymous": "ABC3D8E13",
"energy": -340.5820073,
"energy_per_atom": -6.549653986538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.3840073,
"band_gap": 4.3195,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0106261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.225000Z",
"spacegroup": 2
}
]
}