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=12160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12158",
"results": [
{
"id": "mp-849337",
"created_at": "2022-09-04T14:44:30.367787Z",
"structure_string": "Na1 Li3 Ti2 Fe2 P6 O24\n1.0\n7.895100 -4.237351 0.000000\n7.895100 4.237351 0.000000\n5.620886 0.000000 6.978064\nNa Li Ti Fe P O\n1 3 2 2 6 24\ndirect\n0.495506 0.495506 0.495506 Na\n0.261489 0.922424 0.674611 Li\n0.674611 0.261489 0.922424 Li\n0.922424 0.674611 0.261489 Li\n0.853260 0.853260 0.853260 Ti\n0.142635 0.142635 0.142635 Ti\n0.353937 0.353937 0.353937 Fe\n0.652462 0.652462 0.652462 Fe\n0.248756 0.535888 0.967958 P\n0.042774 0.749671 0.460061 P\n0.460061 0.042774 0.749671 P\n0.535888 0.967958 0.248756 P\n0.967958 0.248756 0.535888 P\n0.749671 0.460061 0.042774 P\n0.469689 0.863088 0.752780 O\n0.752780 0.469689 0.863088 O\n0.194985 0.381751 0.000983 O\n0.115269 0.740488 0.877543 O\n0.266824 0.110190 0.900777 O\n0.863088 0.752780 0.469689 O\n0.993638 0.805126 0.622895 O\n0.458695 0.507997 0.823047 O\n0.201398 0.550927 0.479991 O\n0.622895 0.993638 0.805126 O\n0.110190 0.900777 0.266824 O\n0.479991 0.201398 0.550927 O\n0.507997 0.823047 0.458695 O\n0.877543 0.115269 0.740488 O\n0.381751 0.000983 0.194985 O\n0.823047 0.458695 0.507997 O\n0.550927 0.479991 0.201398 O\n0.000983 0.194985 0.381751 O\n0.162456 0.213358 0.528059 O\n0.740488 0.877543 0.115269 O\n0.900777 0.266824 0.110190 O\n0.805126 0.622895 0.993638 O\n0.213358 0.528059 0.162456 O\n0.528059 0.162456 0.213358 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Na-O-P-Ti",
"density": 2.9201797611647256,
"density_atomic": 0.08138916206873556,
"volume": 466.8926308383403,
"volume_molar": 7.3991924808294804,
"formula_full": "Na1 Li3 Ti2 Fe2 P6 O24",
"formula_reduced": "NaLi3Ti2Fe2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -295.11910956,
"energy_per_atom": -7.766292356842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.11910956,
"band_gap": 2.4483,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9988096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.307000Z",
"spacegroup": 146
},
{
"id": "mp-1199298",
"created_at": "2022-09-04T14:44:28.873925Z",
"structure_string": "Cu4 H24 C12 S4 Br12 N12\n1.0\n-6.219133 0.000000 0.377036\n0.191625 0.000000 -12.759360\n0.000000 -13.480865 0.000000\nCu H C S Br N\n4 24 12 4 12 12\ndirect\n0.245833 0.040922 0.935671 Cu\n0.745833 0.540922 0.564329 Cu\n0.754167 0.959078 0.064329 Cu\n0.254167 0.459078 0.435671 Cu\n0.642040 0.253121 0.226049 H\n0.142040 0.753121 0.273951 H\n0.357960 0.746879 0.773951 H\n0.857960 0.246879 0.726049 H\n0.817268 0.356284 0.257018 H\n0.317268 0.856284 0.242982 H\n0.182732 0.643716 0.742982 H\n0.682732 0.143716 0.757018 H\n0.819879 0.301433 0.144272 H\n0.319879 0.801433 0.355728 H\n0.180121 0.698567 0.855728 H\n0.680121 0.198567 0.644272 H\n0.094704 0.591013 0.026544 H\n0.594704 0.091013 0.473456 H\n0.905296 0.408987 0.973456 H\n0.405296 0.908987 0.526544 H\n0.282793 0.676027 0.095486 H\n0.782793 0.176027 0.404514 H\n0.717207 0.323973 0.904514 H\n0.217207 0.823973 0.595486 H\n0.059592 0.606323 0.155700 H\n0.559592 0.106323 0.344300 H\n0.940408 0.393677 0.844300 H\n0.440408 0.893677 0.655700 H\n0.312706 0.511709 0.114781 C\n0.812706 0.011709 0.385219 C\n0.687294 0.488291 0.885219 C\n0.187294 0.988291 0.614781 C\n0.555749 0.389256 0.162485 C\n0.055749 0.889256 0.337515 C\n0.444251 0.610744 0.837515 C\n0.944251 0.110744 0.662485 C\n0.181318 0.601982 0.096968 C\n0.681318 0.101982 0.403032 C\n0.818682 0.398018 0.903032 C\n0.318682 0.898018 0.596968 C\n0.532182 0.517753 0.195014 S\n0.032182 0.017753 0.304986 S\n0.467818 0.482247 0.804986 S\n0.967818 0.982247 0.695014 S\n0.518674 0.941400 0.858854 Br\n0.018674 0.441400 0.641146 Br\n0.481326 0.058600 0.141146 Br\n0.981326 0.558600 0.358854 Br\n0.945705 0.125316 0.012152 Br\n0.445705 0.625316 0.487848 Br\n0.054295 0.874684 0.987848 Br\n0.554295 0.374684 0.512152 Br\n0.353108 0.199781 0.845516 Br\n0.853108 0.699781 0.654484 Br\n0.646892 0.800219 0.154484 Br\n0.146892 0.300219 0.345516 Br\n0.274618 0.419424 0.071963 N\n0.774618 0.919424 0.428037 N\n0.725382 0.580576 0.928037 N\n0.225382 0.080576 0.571963 N\n0.415965 0.348823 0.099194 N\n0.915965 0.848823 0.400806 N\n0.584035 0.651177 0.900806 N\n0.084035 0.151177 0.599194 N\n0.718657 0.323035 0.200464 N\n0.218657 0.823035 0.299536 N\n0.281343 0.676965 0.799536 N\n0.781343 0.176965 0.700464 N\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 2.6066352984326144,
"density_atomic": 0.06362503281979093,
"volume": 1068.7617276772266,
"volume_molar": 9.465049357313305,
"formula_full": "Cu4 H24 C12 S4 Br12 N12",
"formula_reduced": "CuH6C3S(BrN)3",
"formula_anonymous": "ABC3D3E3F6",
"energy": -364.0270642,
"energy_per_atom": -5.353339179411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.2750642,
"band_gap": 0.349,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.732000Z",
"spacegroup": 14
},
{
"id": "mp-24347",
"created_at": "2022-09-04T14:44:08.378023Z",
"structure_string": "Be4 Co2 H40 N4 O12 F16\n1.0\n12.637625 0.000000 0.000000\n0.000000 6.200465 0.000000\n0.000000 2.695652 8.958104\nBe Co H N O F\n4 2 40 4 12 16\ndirect\n0.354638 0.253867 0.901597 Be\n0.645362 0.746133 0.098403 Be\n0.145362 0.253867 0.401597 Be\n0.854638 0.746133 0.598403 Be\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.357921 0.337527 0.464210 H\n0.857921 0.662473 0.035790 H\n0.642079 0.662473 0.535790 H\n0.142079 0.337527 0.964210 H\n0.435673 0.335072 0.600081 H\n0.935673 0.664928 0.899919 H\n0.564327 0.664928 0.399919 H\n0.064327 0.335072 0.100081 H\n0.683882 0.013769 0.642321 H\n0.183882 0.986231 0.857679 H\n0.316118 0.986231 0.357679 H\n0.816118 0.013769 0.142321 H\n0.598319 0.934421 0.770294 H\n0.098319 0.065579 0.729706 H\n0.401681 0.065579 0.229706 H\n0.901681 0.934421 0.270294 H\n0.629874 0.106235 0.253426 H\n0.129874 0.893765 0.246574 H\n0.370126 0.893765 0.746574 H\n0.870126 0.106235 0.753426 H\n0.591597 0.334141 0.284528 H\n0.091597 0.665859 0.215472 H\n0.408403 0.665859 0.715472 H\n0.908403 0.334141 0.784528 H\n0.932683 0.351981 0.330159 H\n0.432683 0.648019 0.169841 H\n0.067317 0.648019 0.669841 H\n0.567317 0.351981 0.830159 H\n0.862281 0.505723 0.416254 H\n0.362281 0.494277 0.083746 H\n0.137719 0.494277 0.583746 H\n0.637719 0.505723 0.916254 H\n0.804025 0.410980 0.284058 H\n0.304025 0.589020 0.215942 H\n0.195975 0.589020 0.715942 H\n0.695975 0.410980 0.784058 H\n0.836704 0.225093 0.453159 H\n0.336704 0.774907 0.046841 H\n0.663296 0.225093 0.953159 H\n0.163296 0.774907 0.546841 H\n0.142141 0.628996 0.628539 N\n0.357859 0.628996 0.128539 N\n0.642141 0.371004 0.871461 N\n0.857859 0.371004 0.371461 N\n0.608830 0.031674 0.666294 O\n0.108830 0.968326 0.833706 O\n0.391170 0.968326 0.333706 O\n0.891170 0.031674 0.166294 O\n0.611459 0.175675 0.332776 O\n0.111459 0.824325 0.167224 O\n0.388541 0.824325 0.667224 O\n0.888541 0.175675 0.832776 O\n0.430484 0.297962 0.504402 O\n0.069516 0.297962 0.004402 O\n0.930484 0.702038 0.995598 O\n0.569516 0.702038 0.495598 O\n0.065095 0.374107 0.273630 F\n0.565095 0.625893 0.226370 F\n0.434905 0.374107 0.773630 F\n0.934905 0.625893 0.726370 F\n0.591972 0.770247 0.944739 F\n0.091972 0.229753 0.555261 F\n0.408028 0.229753 0.055261 F\n0.908028 0.770247 0.444739 F\n0.743400 0.586029 0.114035 F\n0.243400 0.413971 0.385965 F\n0.256600 0.413971 0.885965 F\n0.756600 0.586029 0.614035 F\n0.320231 0.017785 0.884489 F\n0.679769 0.982215 0.115511 F\n0.179769 0.017785 0.384489 F\n0.820231 0.982215 0.615511 F\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Be",
"Co",
"H",
"N",
"O",
"F"
],
"chemical_system": "Be-Co-F-H-N-O",
"density": 1.765282016877281,
"density_atomic": 0.11111911604840684,
"volume": 701.9494284495644,
"volume_molar": 5.4195362365702895,
"formula_full": "Be4 Co2 H40 N4 O12 F16",
"formula_reduced": "Be2CoH20N2(O3F4)2",
"formula_anonymous": "AB2C2D6E8F20",
"energy": -415.82376845,
"energy_per_atom": -5.331073954487179,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.46776845,
"band_gap": 3.3035,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.497000Z",
"spacegroup": 14
},
{
"id": "mp-772519",
"created_at": "2022-09-04T14:44:07.473485Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.664613 0.000000 0.000000\n-0.116647 8.720462 0.000000\n-0.042878 -0.144867 10.071871\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.248118 0.916933 0.878715 Na\n0.245329 0.916852 0.379749 Na\n0.501040 0.745829 0.123493 Na\n0.500350 0.254204 0.376872 Na\n0.013208 0.735599 0.618027 Li\n0.487973 0.736197 0.619223 Li\n0.011218 0.734553 0.118915 Li\n0.511431 0.263068 0.880857 Li\n0.987348 0.263389 0.881900 Li\n0.989267 0.264534 0.381242 Li\n0.752905 0.082603 0.623885 Li\n0.758394 0.085328 0.120712 Li\n0.752734 0.640953 0.885810 Mn\n0.749587 0.639838 0.391363 Mn\n0.247166 0.357369 0.614316 Mn\n0.249808 0.358906 0.109004 Mn\n0.249876 0.588898 0.848231 P\n0.241172 0.588947 0.353093 P\n0.750034 0.405574 0.652104 P\n0.758097 0.405312 0.147278 P\n0.751047 0.955939 0.866012 C\n0.759059 0.952659 0.367146 C\n0.248800 0.051584 0.633621 C\n0.240633 0.054708 0.132110 C\n0.250920 0.902040 0.641331 O\n0.228390 0.905885 0.141158 O\n0.752317 0.903229 0.986685 O\n0.750104 0.901177 0.487991 O\n0.752062 0.860504 0.764914 O\n0.753912 0.856169 0.266650 O\n0.067188 0.679352 0.901547 O\n0.438625 0.679508 0.896778 O\n0.062866 0.685075 0.405833 O\n0.434008 0.677558 0.400261 O\n0.246014 0.587417 0.692560 O\n0.750903 0.575466 0.603083 O\n0.234424 0.582854 0.197700 O\n0.765951 0.572334 0.094916 O\n0.249276 0.419620 0.895431 O\n0.754152 0.412406 0.807625 O\n0.233806 0.422427 0.403493 O\n0.765519 0.416776 0.302353 O\n0.562692 0.313296 0.604639 O\n0.930708 0.312299 0.599890 O\n0.566606 0.315163 0.101039 O\n0.933891 0.305780 0.095815 O\n0.248164 0.137245 0.740157 O\n0.244994 0.140625 0.238540 O\n0.247075 0.116960 0.518757 O\n0.249847 0.118945 0.017058 O\n0.749043 0.102252 0.845328 O\n0.771945 0.097858 0.344788 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.800349236919415,
"density_atomic": 0.08883390614603254,
"volume": 585.3620791425977,
"volume_molar": 6.779101608005738,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.26335117,
"energy_per_atom": -7.274295214807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.35535117,
"band_gap": 3.4913,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0043513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.243000Z",
"spacegroup": 1
},
{
"id": "mp-1235481",
"created_at": "2022-09-04T14:43:53.020931Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.734540 -0.041134 0.154134\n-0.043512 5.883413 -0.010977\n0.238630 -0.018770 8.345241\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.649627 0.417025 0.417886 Li\n0.503931 0.430080 0.766949 La\n0.022239 0.063801 0.261532 La\n0.041563 0.509862 0.519727 Co\n0.492036 0.006134 0.999590 Co\n0.978841 0.499622 0.004235 Sb\n0.501793 0.979067 0.509543 Sb\n0.448237 0.599930 0.197968 Pb\n0.983423 0.965143 0.759677 Pb\n0.609020 0.984510 0.276128 O\n0.093687 0.521255 0.766116 O\n0.413528 0.020954 0.742875 O\n0.913409 0.460106 0.249572 O\n0.203776 0.809730 0.457632 O\n0.694190 0.684157 0.961012 O\n0.786881 0.196220 0.545021 O\n0.263874 0.307489 0.032441 O\n0.320655 0.277436 0.467543 O\n0.787029 0.225504 0.956517 O\n0.678628 0.689210 0.554683 O\n0.161252 0.790264 0.053353 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Li",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.393145570826879,
"density_atomic": 0.07464675383705612,
"volume": 281.32502648193105,
"volume_molar": 8.067518613261507,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.60197169,
"energy_per_atom": -6.885808175714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.08197169,
"band_gap": 0.0784000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9872261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.727000Z",
"spacegroup": 1
},
{
"id": "mp-1203533",
"created_at": "2022-09-04T14:44:07.619438Z",
"structure_string": "U4 H24 C12 Se4 N8 O28\n1.0\n10.881354 0.000000 0.000000\n0.000000 9.141880 0.000000\n0.000000 8.973118 10.240887\nU H C Se N O\n4 24 12 4 8 28\ndirect\n0.703953 0.070870 0.311135 U\n0.796047 0.070870 0.811135 U\n0.296047 0.929130 0.688865 U\n0.203953 0.929130 0.188865 U\n0.514188 0.729137 0.027737 H\n0.985812 0.729137 0.527737 H\n0.485812 0.270863 0.972263 H\n0.014188 0.270863 0.472263 H\n0.360786 0.798047 0.023931 H\n0.139214 0.798047 0.523931 H\n0.639214 0.201953 0.976069 H\n0.860786 0.201953 0.476069 H\n0.675093 0.609871 0.491930 H\n0.824907 0.609871 0.991930 H\n0.324907 0.390129 0.508070 H\n0.175093 0.390129 0.008070 H\n0.641411 0.417683 0.497846 H\n0.858589 0.417683 0.997846 H\n0.358589 0.582317 0.502154 H\n0.141411 0.582317 0.002154 H\n0.653286 0.671576 0.173660 H\n0.846714 0.671576 0.673660 H\n0.346714 0.328424 0.826340 H\n0.153286 0.328424 0.326340 H\n0.582864 0.462939 0.316288 H\n0.917136 0.462939 0.816288 H\n0.417136 0.537061 0.683712 H\n0.082864 0.537061 0.183712 H\n0.621641 0.695811 0.317817 C\n0.878359 0.695811 0.817817 C\n0.378359 0.304189 0.682183 C\n0.121641 0.304189 0.182183 C\n0.584052 0.623048 0.248793 C\n0.915948 0.623048 0.748793 C\n0.415948 0.376952 0.751207 C\n0.084052 0.376952 0.251207 C\n0.459235 0.700224 0.183459 C\n0.040765 0.700224 0.683459 C\n0.540765 0.299776 0.816541 C\n0.959235 0.299776 0.316541 C\n0.881079 0.009170 0.102143 Se\n0.618921 0.009170 0.602143 Se\n0.118921 0.990830 0.897857 Se\n0.381079 0.990830 0.397857 Se\n0.443908 0.743995 0.070140 N\n0.056092 0.743995 0.570140 N\n0.556092 0.256005 0.929860 N\n0.943908 0.256005 0.429860 N\n0.645010 0.565038 0.444430 N\n0.854990 0.565038 0.944430 N\n0.354990 0.434962 0.555570 N\n0.145010 0.434962 0.055570 N\n0.796912 0.857640 0.437058 O\n0.703088 0.857640 0.937058 O\n0.203088 0.142360 0.562942 O\n0.296912 0.142360 0.062942 O\n0.606793 0.276465 0.188418 O\n0.893207 0.276465 0.688418 O\n0.393207 0.723535 0.811582 O\n0.106793 0.723535 0.311582 O\n0.816490 0.142862 0.948709 O\n0.683510 0.142862 0.448709 O\n0.183510 0.857138 0.051291 O\n0.316490 0.857138 0.551291 O\n0.031160 0.096223 0.064207 O\n0.468840 0.096223 0.564207 O\n0.968840 0.903777 0.935793 O\n0.531160 0.903777 0.435793 O\n0.820907 0.142215 0.139181 O\n0.679093 0.142215 0.639181 O\n0.179093 0.857785 0.860819 O\n0.320907 0.857785 0.360819 O\n0.632246 0.877575 0.251348 O\n0.867754 0.877575 0.751348 O\n0.367754 0.122425 0.748652 O\n0.132246 0.122425 0.248652 O\n0.373888 0.716369 0.239083 O\n0.126112 0.716369 0.739083 O\n0.626112 0.283631 0.760917 O\n0.873888 0.283631 0.260917 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.254028517325721,
"density_atomic": 0.0785297034326874,
"volume": 1018.7228080973574,
"volume_molar": 7.668615182230942,
"formula_full": "U4 H24 C12 Se4 N8 O28",
"formula_reduced": "UH6C3SeN2O7",
"formula_anonymous": "ABC2D3E6F7",
"energy": -564.06846107,
"energy_per_atom": -7.050855763375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.94446107,
"band_gap": 2.2132,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024164,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.751000Z",
"spacegroup": 14
},
{
"id": "mp-1227445",
"created_at": "2022-09-04T14:43:59.770355Z",
"structure_string": "Ba1 Sr1 Nd1 Tl1 Cu2 O7\n1.0\n3.888195 0.000000 0.000000\n0.000000 3.917983 0.000000\n0.000000 0.040074 12.627548\nBa Sr Nd Tl Cu O\n1 1 1 1 2 7\ndirect\n0.500000 0.484245 0.797747 Ba\n0.500000 0.483370 0.207451 Sr\n0.500000 0.496592 0.495378 Nd\n0.000000 0.913817 0.007995 Tl\n0.000000 0.994559 0.631708 Cu\n0.000000 0.995722 0.354422 Cu\n0.500000 0.994790 0.617054 O\n0.000000 0.494681 0.617815 O\n0.500000 0.996399 0.372786 O\n0.000000 0.495199 0.371446 O\n0.000000 0.994043 0.839104 O\n0.000000 0.005687 0.175142 O\n0.500000 0.569896 0.011953 O\n",
"nsites": 13,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Nd-O-Sr-Tl",
"density": 7.015012059874296,
"density_atomic": 0.06757930787291952,
"volume": 192.36657505350655,
"volume_molar": 8.911219942240933,
"formula_full": "Ba1 Sr1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrNdTlCu2O7",
"formula_anonymous": "ABCDE2F7",
"energy": -82.18422973999999,
"energy_per_atom": -6.321863826153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.37522974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.058000Z",
"spacegroup": 6
},
{
"id": "mp-776588",
"created_at": "2022-09-04T14:44:08.360095Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.239003 0.000000 0.000000\n-1.975881 7.235578 0.000000\n-1.084289 -1.177885 14.660725\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.060051 0.330774 0.142698 Li\n0.391607 0.666419 0.477081 Li\n0.728408 0.995188 0.808474 Li\n0.273592 0.001679 0.189780 Li\n0.605264 0.335893 0.525717 Li\n0.937795 0.667435 0.856791 Li\n0.995700 0.996943 0.500413 Mn\n0.665358 0.665806 0.666742 Mn\n0.668622 0.669008 0.166270 Mn\n0.004066 0.002575 0.999503 V\n0.334310 0.332804 0.833859 V\n0.333426 0.333350 0.333312 V\n0.262663 0.941235 0.706780 P\n0.069457 0.388922 0.626836 P\n0.405904 0.724077 0.960212 P\n0.597289 0.278759 0.040956 P\n0.927686 0.611328 0.371893 P\n0.738801 0.056075 0.293489 P\n0.084176 0.779202 0.439438 O\n0.231000 0.860287 0.946282 O\n0.241542 0.992440 0.607883 O\n0.089499 0.338823 0.725340 O\n0.100724 0.473262 0.383919 O\n0.251407 0.553659 0.895122 O\n0.017699 0.144110 0.260875 O\n0.437878 0.804445 0.721442 O\n0.350259 0.476797 0.593503 O\n0.425332 0.673221 0.059204 O\n0.582818 0.888220 0.226204 O\n0.686282 0.814724 0.927471 O\n0.316655 0.189249 0.073441 O\n0.415133 0.111563 0.772174 O\n0.575912 0.327691 0.942102 O\n0.649257 0.522774 0.404573 O\n0.565259 0.193653 0.281509 O\n0.981263 0.853014 0.740316 O\n0.751101 0.448086 0.107229 O\n0.892353 0.525038 0.613372 O\n0.911437 0.663695 0.273156 O\n0.756370 0.004988 0.392590 O\n0.772770 0.142957 0.053374 O\n0.916750 0.220018 0.559825 O\n0.024354 0.151417 0.887427 F\n0.343889 0.476149 0.225189 F\n0.323163 0.190892 0.441537 F\n0.673062 0.816782 0.552448 F\n0.643368 0.507491 0.783512 F\n0.989287 0.857086 0.108735 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1167291427538104,
"density_atomic": 0.08637019758814991,
"volume": 555.7472524132057,
"volume_molar": 6.972475377115781,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.08708183,
"energy_per_atom": -7.501814204791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.72308183,
"band_gap": 0.0766,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9997152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.482000Z",
"spacegroup": 1
},
{
"id": "mp-684810",
"created_at": "2022-09-04T14:44:07.263535Z",
"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.072953 0.000000 0.000000\n0.008926 9.562625 0.000000\n0.015408 4.702237 8.429942\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000172 0.004796 0.997889 Ba\n0.498766 0.755553 0.996819 Sm\n0.496286 0.330934 0.330517 Sm\n0.501506 0.000309 0.245455 Sm\n0.506146 0.663899 0.672311 Sm\n0.498595 0.244543 0.758088 Sm\n0.986030 0.178220 0.283482 Al\n0.016041 0.718072 0.818736 Al\n0.015441 0.465781 0.716576 Al\n0.741160 0.392972 0.990249 Si\n0.983930 0.527503 0.186162 Si\n0.747640 0.613530 0.395029 Si\n0.984696 0.288682 0.523185 Si\n0.745490 0.990330 0.614804 Si\n0.254487 0.012311 0.604702 Si\n0.018242 0.809775 0.476821 Si\n0.250410 0.604173 0.384252 Si\n0.256959 0.380263 0.014403 Si\n0.997018 0.507701 0.008897 N\n0.498313 0.488069 0.002491 N\n0.785813 0.651506 0.200228 N\n0.244335 0.577398 0.219215 N\n0.771969 0.199137 0.140685 N\n0.263060 0.216846 0.200614 N\n0.905995 0.337016 0.332744 N\n0.244660 0.208185 0.570505 N\n0.001212 0.991948 0.492520 N\n0.786992 0.154823 0.643887 N\n0.500785 0.005552 0.511203 N\n0.208799 0.799522 0.346807 N\n0.756391 0.776656 0.426885 N\n0.225358 0.867744 0.799980 N\n0.498329 0.517008 0.480954 N\n0.738552 0.805488 0.780696 N\n0.104479 0.670287 0.662468 N\n0.997425 0.484984 0.506997 N\n0.737901 0.419952 0.800653 N\n0.223178 0.338610 0.861545 N\n0.507439 0.999920 0.000545 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Ba",
"Sm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Sm",
"density": 5.152262165094041,
"density_atomic": 0.07966415890888019,
"volume": 489.5551592355123,
"volume_molar": 7.559410458206331,
"formula_full": "Ba1 Sm5 Al3 Si9 N20 O1",
"formula_reduced": "BaSm5Al3Si9N20O",
"formula_anonymous": "ABC3D5E9F20",
"energy": -318.20604966,
"energy_per_atom": -8.159129478461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.29904966,
"band_gap": 2.759999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.179000Z",
"spacegroup": 1
},
{
"id": "mp-1235688",
"created_at": "2022-09-04T14:44:00.857177Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.495225 -3.013251 2.429796\n4.493792 -3.007574 -2.427442\n3.939290 -3.011868 6.014573\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.512910 0.962881 0.524522 Rb\n0.385319 0.344359 0.269960 Li\n0.006297 0.498420 0.994020 Cu\n0.508016 0.000133 0.994022 Cu\n0.754148 0.509864 0.735698 H\n0.202941 0.567701 0.229436 H\n0.584150 0.509077 0.907457 H\n0.090180 0.184560 0.725066 S\n0.913411 0.790526 0.295302 S\n0.785744 0.017606 0.790833 O\n0.190763 0.423298 0.790889 O\n0.221693 0.965171 0.227927 O\n0.806706 0.549835 0.227521 O\n0.691645 0.432666 0.875802 O\n0.300910 0.591163 0.107998 O\n0.191350 0.007264 0.801354 O\n0.811817 0.966511 0.221096 O\n0.185570 0.297535 0.517026 O\n0.824602 0.672350 0.501404 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.366085838904662,
"density_atomic": 0.08623105385246776,
"volume": 220.33825578088138,
"volume_molar": 6.9837262690807975,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -109.64271341,
"energy_per_atom": -5.7706691268421055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.77271341,
"band_gap": 0.1067,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.081000Z",
"spacegroup": 8
},
{
"id": "mp-776576",
"created_at": "2022-09-04T14:44:09.170535Z",
"structure_string": "Li2 Ti2 Mn1 Cr2 P6 O24\n1.0\n8.601045 0.000000 0.000000\n4.286581 7.497222 0.000000\n4.294903 2.508506 7.063373\nLi Ti Mn Cr P O\n2 2 1 2 6 24\ndirect\n0.004749 0.988684 0.998072 Li\n0.762543 0.352240 0.136489 Li\n0.567931 0.138718 0.144733 Ti\n0.424143 0.858117 0.857889 Ti\n0.496424 0.502317 0.509435 Mn\n0.930133 0.356761 0.358545 Cr\n0.073089 0.645124 0.639671 Cr\n0.751096 0.460680 0.748541 P\n0.243019 0.251884 0.958467 P\n0.246584 0.959617 0.543127 P\n0.750792 0.039767 0.459714 P\n0.751947 0.751357 0.037465 P\n0.252886 0.540632 0.250951 P\n0.067137 0.117129 0.508548 O\n0.075117 0.503674 0.302992 O\n0.753400 0.275032 0.923256 O\n0.571866 0.625439 0.803330 O\n0.244518 0.937491 0.732862 O\n0.055889 0.305884 0.114700 O\n0.417807 0.197091 0.009463 O\n0.735269 0.440344 0.588285 O\n0.264442 0.415476 0.765942 O\n0.244645 0.085010 0.935942 O\n0.426641 0.004192 0.378029 O\n0.266862 0.765639 0.554521 O\n0.734292 0.240212 0.434644 O\n0.571688 0.000141 0.621903 O\n0.753401 0.913535 0.066769 O\n0.734911 0.578829 0.227362 O\n0.267292 0.556501 0.414681 O\n0.932197 0.697263 0.879543 O\n0.572241 0.808723 0.995375 O\n0.754833 0.072093 0.263028 O\n0.438234 0.379444 0.193745 O\n0.247693 0.731499 0.084623 O\n0.931880 0.493060 0.695450 O\n0.932412 0.883400 0.488907 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Li",
"Ti",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P-Ti",
"density": 3.0564928423653095,
"density_atomic": 0.08123402875682463,
"volume": 455.4741475491766,
"volume_molar": 7.41332278130311,
"formula_full": "Li2 Ti2 Mn1 Cr2 P6 O24",
"formula_reduced": "Li2Ti2MnCr2(PO4)6",
"formula_anonymous": "AB2C2D2E6F24",
"energy": -302.95442012,
"energy_per_atom": -8.18795730054054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.80042012,
"band_gap": 2.1315,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.0253713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.380000Z",
"spacegroup": 1
},
{
"id": "mp-776756",
"created_at": "2022-09-04T14:43:53.093991Z",
"structure_string": "Li4 Ti1 Mn2 Ni3 P6 O24\n1.0\n8.506469 0.000000 0.000000\n4.033542 7.581879 0.000000\n4.023632 2.468174 7.186948\nLi Ti Mn Ni P O\n4 1 2 3 6 24\ndirect\n0.252110 0.646858 0.848200 Li\n0.708022 0.350060 0.150344 Li\n0.351778 0.148382 0.708409 Li\n0.148686 0.706059 0.351710 Li\n0.147921 0.149039 0.154627 Ti\n0.983214 0.002878 0.997758 Mn\n0.512135 0.499279 0.495009 Mn\n0.855675 0.853302 0.851011 Ni\n0.643740 0.647898 0.643855 Ni\n0.355233 0.349991 0.353457 Ni\n0.754522 0.042041 0.455259 P\n0.447225 0.752383 0.040907 P\n0.050620 0.456775 0.755556 P\n0.953447 0.552568 0.255228 P\n0.552470 0.251611 0.954111 P\n0.252578 0.953468 0.554236 P\n0.882353 0.496248 0.709546 O\n0.698461 0.888184 0.477829 O\n0.949317 0.733445 0.086359 O\n0.449039 0.701040 0.892047 O\n0.011881 0.382070 0.191311 O\n0.761957 0.558121 0.405870 O\n0.740652 0.096548 0.924997 O\n0.532312 0.416346 0.772735 O\n0.825327 0.006945 0.602835 O\n0.401645 0.758455 0.561688 O\n0.907721 0.080789 0.250762 O\n0.608758 0.813317 0.989048 O\n0.383274 0.180990 0.018960 O\n0.099279 0.925992 0.746726 O\n0.596326 0.239659 0.433506 O\n0.184674 0.011306 0.387766 O\n0.434872 0.592735 0.236514 O\n0.246918 0.908601 0.085078 O\n0.244729 0.428158 0.595137 O\n0.039925 0.602495 0.816423 O\n0.529777 0.311937 0.106515 O\n0.078719 0.254170 0.911672 O\n0.317300 0.104610 0.526906 O\n0.105413 0.522246 0.323095 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Ti",
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Mn-Ni-O-P-Ti",
"density": 3.3367361400692235,
"density_atomic": 0.08629573178127078,
"volume": 463.52234547805773,
"volume_molar": 6.978492024685534,
"formula_full": "Li4 Ti1 Mn2 Ni3 P6 O24",
"formula_reduced": "Li4TiMn2Ni3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -302.28661407,
"energy_per_atom": -7.557165351749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.83961407,
"band_gap": 2.2646,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.426000Z",
"spacegroup": 1
}
]
}