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=-energy_above_hull&page=117",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=115",
"results": [
{
"id": "mp-1186690",
"created_at": "2022-09-04T14:44:08.972459Z",
"structure_string": "Pr1 Mg16 Al12\n1.0\n7.270417 -4.197578 2.968135\n0.122307 8.748223 3.167861\n-7.515030 -4.480032 3.167861\nPr Mg Al\n1 16 12\ndirect\n0.376632 0.000000 0.999999 Pr\n0.994250 0.000000 0.000000 Mg\n0.994640 0.340490 0.000000 Mg\n0.315216 0.599614 0.000000 Mg\n0.614299 0.332091 0.000001 Mg\n0.688391 0.686914 0.294000 Mg\n0.001478 0.607087 0.313087 Mg\n0.614299 0.000000 0.332091 Mg\n0.994640 0.999999 0.340491 Mg\n0.394391 0.706001 0.392914 Mg\n0.715603 0.400388 0.400387 Mg\n0.315216 0.000000 0.599614 Mg\n0.001478 0.313087 0.607088 Mg\n0.654150 0.659509 0.659508 Mg\n0.282208 0.667910 0.667909 Mg\n0.688391 0.294000 0.686913 Mg\n0.394391 0.392913 0.706001 Mg\n0.810577 0.637295 0.000000 Al\n0.631591 0.818613 0.000000 Al\n0.362446 0.363008 0.179462 Al\n0.812977 0.181387 0.181387 Al\n0.182982 0.820537 0.183545 Al\n0.173282 0.362706 0.362706 Al\n0.362446 0.179463 0.363009 Al\n0.999438 0.816456 0.636993 Al\n0.810577 0.000001 0.637294 Al\n0.999437 0.636993 0.816456 Al\n0.631592 0.000000 0.818612 Al\n0.182982 0.183545 0.820537 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Pr",
"density": 2.3633502409234723,
"density_atomic": 0.048354825762692316,
"volume": 599.7333160152685,
"volume_molar": 12.454063612087964,
"formula_full": "Pr1 Mg16 Al12",
"formula_reduced": "Pr(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -77.17203412,
"energy_per_atom": -2.6611046248275865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.17203412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.892000Z",
"spacegroup": 160
},
{
"id": "mp-781497",
"created_at": "2022-09-04T14:44:08.867370Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.351719 0.000000 0.000000\n-0.339757 10.202413 0.000000\n-2.525650 -0.184627 13.727073\nLi Mn B O\n6 12 12 36\ndirect\n0.151675 0.146190 0.993885 Li\n0.468414 0.664945 0.673294 Li\n0.478071 0.169118 0.655371 Li\n0.813071 0.670563 0.341101 Li\n0.802088 0.160206 0.322320 Li\n0.870359 0.414271 0.009255 Li\n0.279358 0.877594 0.882697 Mn\n0.608377 0.633533 0.904210 Mn\n0.047260 0.130866 0.769047 Mn\n0.732536 0.380383 0.781444 Mn\n0.626682 0.881773 0.560833 Mn\n0.067436 0.381465 0.437433 Mn\n0.920964 0.629474 0.549977 Mn\n0.373596 0.127043 0.446651 Mn\n0.261900 0.635009 0.217272 Mn\n0.957037 0.879546 0.218071 Mn\n0.408975 0.375440 0.119520 Mn\n0.708945 0.119609 0.101512 Mn\n0.276530 0.373583 0.891525 B\n0.045086 0.629939 0.774773 B\n0.607199 0.132847 0.881961 B\n0.722982 0.871771 0.789711 B\n0.067342 0.871862 0.448979 B\n0.615187 0.373373 0.550893 B\n0.384841 0.633081 0.443792 B\n0.942881 0.129707 0.547954 B\n0.274278 0.120864 0.221860 B\n0.393436 0.873531 0.111125 B\n0.941534 0.373743 0.213474 B\n0.738121 0.625818 0.121445 B\n0.200725 0.359069 0.979260 O\n0.198810 0.685777 0.858131 O\n0.361559 0.076801 0.879930 O\n0.783815 0.140364 0.963566 O\n0.524025 0.422866 0.887019 O\n0.111672 0.336574 0.805944 O\n0.633955 0.834557 0.874706 O\n0.120423 0.629271 0.687419 O\n0.658794 0.184948 0.792715 O\n0.803896 0.573613 0.786039 O\n0.120153 0.130464 0.630043 O\n0.584480 0.847032 0.700294 O\n0.961211 0.934795 0.802230 O\n0.567438 0.355878 0.641599 O\n0.003901 0.165369 0.457761 O\n0.538948 0.668456 0.534246 O\n0.688223 0.090972 0.550156 O\n0.131346 0.591339 0.445327 O\n0.827322 0.443997 0.531211 O\n0.300674 0.941751 0.467087 O\n0.448761 0.317395 0.469640 O\n0.983821 0.818221 0.531691 O\n0.471770 0.636937 0.359172 O\n0.019926 0.071214 0.218022 O\n0.440562 0.125476 0.307351 O\n0.928191 0.854549 0.359555 O\n0.159512 0.448668 0.203624 O\n0.311575 0.824498 0.196371 O\n0.881898 0.343727 0.300231 O\n0.337846 0.165387 0.134620 O\n0.891528 0.683889 0.207096 O\n0.500281 0.581308 0.133758 O\n0.238160 0.885036 0.025747 O\n0.646914 0.918936 0.125285 O\n0.790845 0.327534 0.126270 O\n0.825788 0.606049 0.038572 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1163739143478244,
"density_atomic": 0.08805819723553107,
"volume": 749.5043286369859,
"volume_molar": 6.838819041335193,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.5396715200001,
"energy_per_atom": -8.174843507878789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.79167152,
"band_gap": 0.3574000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.780000Z",
"spacegroup": 1
},
{
"id": "mp-773041",
"created_at": "2022-09-04T14:44:08.871956Z",
"structure_string": "Li8 V12 Sn4 O32\n1.0\n8.487029 0.000000 0.000000\n0.000000 8.487029 0.000000\n0.000000 0.000000 8.487029\nLi V Sn O\n8 12 4 32\ndirect\n0.128807 0.871193 0.371193 Li\n0.253114 0.753114 0.746886 Li\n0.246886 0.246886 0.246886 Li\n0.371193 0.128807 0.871193 Li\n0.628807 0.628807 0.628807 Li\n0.753114 0.746886 0.253114 Li\n0.746886 0.253114 0.753114 Li\n0.871193 0.371193 0.128807 Li\n0.116660 0.613375 0.113645 V\n0.113375 0.386355 0.883340 V\n0.113645 0.116660 0.613375 V\n0.386355 0.883340 0.113375 V\n0.386625 0.613645 0.383340 V\n0.383340 0.386625 0.613645 V\n0.616660 0.886625 0.886355 V\n0.613375 0.113645 0.116660 V\n0.613645 0.383340 0.386625 V\n0.886355 0.616660 0.886625 V\n0.886625 0.886355 0.616660 V\n0.883340 0.113375 0.386355 V\n0.996645 0.503355 0.496645 Sn\n0.503355 0.496645 0.996645 Sn\n0.496645 0.996645 0.503355 Sn\n0.003355 0.003355 0.003355 Sn\n0.107090 0.125902 0.388642 O\n0.111358 0.892910 0.625902 O\n0.118776 0.618776 0.881224 O\n0.125902 0.388642 0.107090 O\n0.124437 0.150044 0.858586 O\n0.135706 0.364294 0.635706 O\n0.141414 0.624437 0.349956 O\n0.150044 0.858586 0.124437 O\n0.349956 0.141414 0.624437 O\n0.358586 0.375563 0.849956 O\n0.364294 0.635706 0.135706 O\n0.375563 0.849956 0.358586 O\n0.374098 0.611358 0.607090 O\n0.381224 0.381224 0.381224 O\n0.388642 0.107090 0.125902 O\n0.392910 0.874098 0.888642 O\n0.607090 0.374098 0.611358 O\n0.611358 0.607090 0.374098 O\n0.618776 0.881224 0.118776 O\n0.625902 0.111358 0.892910 O\n0.624437 0.349956 0.141414 O\n0.635706 0.135706 0.364294 O\n0.641414 0.875563 0.650044 O\n0.650044 0.641414 0.875563 O\n0.849956 0.358586 0.375563 O\n0.858586 0.124437 0.150044 O\n0.864294 0.864294 0.864294 O\n0.875563 0.650044 0.641414 O\n0.874098 0.888642 0.392910 O\n0.881224 0.118776 0.618776 O\n0.888642 0.392910 0.874098 O\n0.892910 0.625902 0.111358 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-V",
"density": 4.491845332449249,
"density_atomic": 0.09160537745523177,
"volume": 611.3178238621157,
"volume_molar": 6.574003543561692,
"formula_full": "Li8 V12 Sn4 O32",
"formula_reduced": "Li2V3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -428.78273895,
"energy_per_atom": -7.656834624107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.39873895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.999894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.759000Z",
"spacegroup": 198
},
{
"id": "mp-561402",
"created_at": "2022-09-04T14:44:08.877407Z",
"structure_string": "K4 Fe8 P8 O32\n1.0\n10.228769 0.000000 0.000000\n0.000000 8.000517 0.000000\n0.000000 3.999996 8.370775\nK Fe P O\n4 8 8 32\ndirect\n0.359450 0.353218 0.572575 K\n0.859450 0.646782 0.927425 K\n0.640550 0.646782 0.427425 K\n0.140550 0.353218 0.072575 K\n0.617706 0.935640 0.945930 Fe\n0.121629 0.728895 0.256450 Fe\n0.621629 0.271105 0.243550 Fe\n0.117706 0.064360 0.554070 Fe\n0.882294 0.935640 0.445930 Fe\n0.378371 0.728895 0.756450 Fe\n0.382294 0.064360 0.054070 Fe\n0.878371 0.271105 0.743550 Fe\n0.160401 0.007357 0.864270 P\n0.839599 0.992643 0.135730 P\n0.904352 0.386024 0.352266 P\n0.095648 0.613976 0.647734 P\n0.404352 0.613976 0.147734 P\n0.660401 0.992643 0.635730 P\n0.339599 0.007357 0.364270 P\n0.595648 0.386024 0.852266 P\n0.748954 0.058203 0.238725 O\n0.871035 0.405586 0.506346 O\n0.956009 0.893750 0.254649 O\n0.965436 0.189788 0.396096 O\n0.248954 0.941797 0.261275 O\n0.495318 0.531744 0.745954 O\n0.043991 0.106250 0.745351 O\n0.234613 0.152888 0.900658 O\n0.109651 0.845327 0.015215 O\n0.219260 0.589625 0.750221 O\n0.995318 0.468256 0.754046 O\n0.390349 0.845327 0.515215 O\n0.890349 0.154673 0.984785 O\n0.609651 0.154673 0.484785 O\n0.251046 0.941797 0.761275 O\n0.034564 0.810212 0.603904 O\n0.628965 0.405586 0.006346 O\n0.751046 0.058203 0.738725 O\n0.734613 0.847112 0.599342 O\n0.280740 0.589625 0.250221 O\n0.504682 0.468256 0.254046 O\n0.534564 0.189788 0.896096 O\n0.265387 0.152888 0.400658 O\n0.004682 0.531744 0.245954 O\n0.719260 0.410375 0.749779 O\n0.780740 0.410375 0.249779 O\n0.543991 0.893750 0.754649 O\n0.765387 0.847112 0.099342 O\n0.128965 0.594414 0.493654 O\n0.465436 0.810212 0.103904 O\n0.371035 0.594414 0.993654 O\n0.456009 0.106250 0.245351 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-K-O-P",
"density": 3.3037994412839047,
"density_atomic": 0.07590952114365036,
"volume": 685.026057556018,
"volume_molar": 7.933314120904235,
"formula_full": "K4 Fe8 P8 O32",
"formula_reduced": "KFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -399.01413102,
"energy_per_atom": -7.673348673461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.98213102,
"band_gap": 2.1725000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0002792,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.112000Z",
"spacegroup": 14
},
{
"id": "mp-756148",
"created_at": "2022-09-04T14:44:08.891964Z",
"structure_string": "Sm4 Pt4 O14\n1.0\n0.000000 5.217696 5.217696\n5.217696 0.000000 5.217696\n5.217696 5.217696 0.000000\nSm Pt O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.625000 0.625000 0.125000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.125000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.712490 0.287510 0.287510 O\n0.712490 0.287510 0.712490 O\n0.000000 0.000000 0.000000 O\n0.287510 0.712490 0.287510 O\n0.712490 0.712490 0.287510 O\n0.962490 0.537510 0.537510 O\n0.287510 0.712490 0.712490 O\n0.250000 0.250000 0.250000 O\n0.962490 0.537510 0.962490 O\n0.537510 0.962490 0.537510 O\n0.537510 0.537510 0.962490 O\n0.962490 0.962490 0.537510 O\n0.537510 0.962490 0.962490 O\n0.287510 0.287510 0.712490 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Pt",
"O"
],
"chemical_system": "O-Pt-Sm",
"density": 9.385674235246256,
"density_atomic": 0.0774383995926436,
"volume": 284.09678035352795,
"volume_molar": 7.77668545796249,
"formula_full": "Sm4 Pt4 O14",
"formula_reduced": "Sm2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -165.0699383,
"energy_per_atom": -7.503179013636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.4519383,
"band_gap": 1.1981000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.590000Z",
"spacegroup": 227
},
{
"id": "mp-1180837",
"created_at": "2022-09-04T14:44:08.906097Z",
"structure_string": "K1 C1 N1\n1.0\n3.978961 1.920438 2.181895\n1.509314 4.812149 3.341589\n1.436816 3.055269 5.020151\nK C N\n1 1 1\ndirect\n0.031873 0.002291 0.002291 K\n0.991382 0.741282 0.741282 C\n0.112744 0.257427 0.257427 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"K",
"C",
"N"
],
"chemical_system": "C-K-N",
"density": 2.395136684560815,
"density_atomic": 0.066453329652524,
"volume": 45.14446477981793,
"volume_molar": 9.062210714630867,
"formula_full": "K1 C1 N1",
"formula_reduced": "KCN",
"formula_anonymous": "ABC",
"energy": -17.310181070000002,
"energy_per_atom": -5.770060356666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.94918107,
"band_gap": 0.0554999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.853000Z",
"spacegroup": 8
},
{
"id": "mp-1043339",
"created_at": "2022-09-04T14:44:09.302650Z",
"structure_string": "Ca2 Ni4 O10\n1.0\n1.984467 -5.976553 0.000000\n1.984467 5.976553 0.000000\n0.000000 0.000000 10.916138\nCa Ni O\n2 4 10\ndirect\n0.105104 0.894896 0.750000 Ca\n0.894896 0.105104 0.250000 Ca\n0.757937 0.242063 0.596989 Ni\n0.242063 0.757937 0.403011 Ni\n0.242063 0.757937 0.096989 Ni\n0.757937 0.242063 0.903011 Ni\n0.319910 0.680090 0.250000 O\n0.680090 0.319910 0.750000 O\n0.774193 0.225807 0.077124 O\n0.225807 0.774193 0.922876 O\n0.225807 0.774193 0.577124 O\n0.774193 0.225807 0.422876 O\n0.911008 0.088992 0.688211 O\n0.088992 0.911008 0.311789 O\n0.911008 0.088992 0.811789 O\n0.088992 0.911008 0.188211 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 3.0456442881060983,
"density_atomic": 0.06179115500414224,
"volume": 258.9367361546717,
"volume_molar": 9.745959206615089,
"formula_full": "Ca2 Ni4 O10",
"formula_reduced": "CaNi2O5",
"formula_anonymous": "AB2C5",
"energy": -94.48720676,
"energy_per_atom": -5.9054504225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.71320676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.198000Z",
"spacegroup": 63
},
{
"id": "mp-1245387",
"created_at": "2022-09-04T14:44:08.877891Z",
"structure_string": "Ca14 Ti2 N12\n1.0\n0.000000 -6.331124 0.000000\n-5.758276 -3.165562 -6.407616\n5.758276 -3.165562 -6.407616\nCa Ti N\n14 2 12\ndirect\n0.277980 0.954908 0.045092 Ca\n0.722020 0.045092 0.954908 Ca\n0.222020 0.454908 0.545092 Ca\n0.777980 0.545092 0.454908 Ca\n0.753157 0.152365 0.596089 Ca\n0.498388 0.596089 0.152365 Ca\n0.746843 0.903911 0.347635 Ca\n0.001612 0.347635 0.903911 Ca\n0.246843 0.847635 0.403911 Ca\n0.501612 0.403911 0.847635 Ca\n0.253157 0.096089 0.652365 Ca\n0.998388 0.652365 0.096089 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.750000 0.250000 0.250000 Ti\n0.250000 0.750000 0.750000 Ti\n0.012918 0.070953 0.281482 N\n0.634647 0.281482 0.070953 N\n0.487082 0.218518 0.429047 N\n0.865353 0.429047 0.218518 N\n0.987082 0.929047 0.718518 N\n0.365353 0.718518 0.929047 N\n0.512918 0.781482 0.570953 N\n0.134647 0.570953 0.781482 N\n0.889017 0.343078 0.656922 N\n0.110983 0.656922 0.343078 N\n0.610983 0.843078 0.156922 N\n0.389017 0.156922 0.843078 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"N"
],
"chemical_system": "Ca-N-Ti",
"density": 2.9319327247843225,
"density_atomic": 0.059931929739045646,
"volume": 467.1967033585772,
"volume_molar": 10.048301107976132,
"formula_full": "Ca14 Ti2 N12",
"formula_reduced": "Ca7TiN6",
"formula_anonymous": "AB6C7",
"energy": -176.05163955,
"energy_per_atom": -6.287558555357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.71963955,
"band_gap": 1.3186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.877000Z",
"spacegroup": 72
},
{
"id": "mp-1080576",
"created_at": "2022-09-04T14:44:08.880935Z",
"structure_string": "Li4 B4\n1.0\n0.000000 0.000000 7.303974\n3.084395 0.000000 0.000000\n0.000000 13.543082 0.000000\nLi B\n4 4\ndirect\n0.288752 0.750000 0.000000 Li\n0.711248 0.250000 0.000000 Li\n0.781532 0.750000 0.500000 Li\n0.218468 0.250000 0.500000 Li\n0.000000 0.500000 0.000000 B\n0.000000 0.000000 0.000000 B\n0.485370 0.750000 0.500000 B\n0.514630 0.250000 0.500000 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"B"
],
"chemical_system": "B-Li",
"density": 0.38646454849185585,
"density_atomic": 0.02622063892037046,
"volume": 305.10316793939404,
"volume_molar": 22.967177795661875,
"formula_full": "Li4 B4",
"formula_reduced": "LiB",
"formula_anonymous": "AB",
"energy": -30.72349859,
"energy_per_atom": -3.84043732375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.72349859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2033474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.482000Z",
"spacegroup": 51
},
{
"id": "mp-609",
"created_at": "2022-09-04T14:44:08.885381Z",
"structure_string": "Cr4 Sn8\n1.0\n0.000000 4.675038 9.227751\n2.710526 0.000000 9.227751\n2.710526 4.675038 0.000000\nCr Sn\n4 8\ndirect\n0.373344 0.373344 0.626656 Cr\n0.626656 0.626656 0.373344 Cr\n0.876656 0.876656 0.623344 Cr\n0.623344 0.623344 0.876656 Cr\n0.081344 0.081344 0.918656 Sn\n0.918656 0.918656 0.081344 Sn\n0.168656 0.168656 0.331344 Sn\n0.331344 0.331344 0.168656 Sn\n0.335092 0.664908 0.335092 Sn\n0.664908 0.335092 0.664908 Sn\n0.914908 0.585092 0.914908 Sn\n0.585092 0.914908 0.585092 Sn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"Sn"
],
"chemical_system": "Cr-Sn",
"density": 8.21991241761326,
"density_atomic": 0.0513117303745496,
"volume": 233.86465263217764,
"volume_molar": 11.736382141162318,
"formula_full": "Cr4 Sn8",
"formula_reduced": "CrSn2",
"formula_anonymous": "AB2",
"energy": -68.90679146,
"energy_per_atom": -5.742232621666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.90679146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4617669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.771000Z",
"spacegroup": 70
},
{
"id": "mp-12815",
"created_at": "2022-09-04T14:44:08.890154Z",
"structure_string": "Na4 Li2 Au6\n1.0\n2.809193 -4.865664 0.000000\n2.809193 4.865664 0.000000\n0.000000 0.000000 8.834788\nNa Li Au\n4 2 6\ndirect\n0.666667 0.333333 0.068436 Na\n0.333333 0.666667 0.931564 Na\n0.333333 0.666667 0.568436 Na\n0.666667 0.333333 0.431564 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.832164 0.664327 0.750000 Au\n0.167836 0.832164 0.250000 Au\n0.664327 0.832164 0.250000 Au\n0.335673 0.167836 0.750000 Au\n0.832164 0.167836 0.750000 Au\n0.167836 0.335673 0.250000 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Li",
"Au"
],
"chemical_system": "Au-Li-Na",
"density": 8.8530700661039,
"density_atomic": 0.04968570138853387,
"volume": 241.51817655067418,
"volume_molar": 12.120470460722428,
"formula_full": "Na4 Li2 Au6",
"formula_reduced": "Na2LiAu3",
"formula_anonymous": "AB2C3",
"energy": -33.97002154,
"energy_per_atom": -2.8308351283333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.97002154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.386000Z",
"spacegroup": 194
},
{
"id": "mp-556797",
"created_at": "2022-09-04T14:44:02.038362Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n5.824399 -5.164155 0.000000\n5.824399 5.164155 0.000000\n1.245645 0.000000 7.683781\nK Si Sn O\n4 6 2 18\ndirect\n0.010179 0.226661 0.771825 K\n0.501663 0.501663 0.501663 K\n0.771825 0.010179 0.226661 K\n0.226661 0.771825 0.010179 K\n0.451157 0.982141 0.555130 Si\n0.555130 0.451157 0.982141 Si\n0.487493 0.104589 0.898697 Si\n0.104589 0.898697 0.487493 Si\n0.982141 0.555130 0.451157 Si\n0.898697 0.487493 0.104589 Si\n0.254394 0.254394 0.254394 Sn\n0.773512 0.773512 0.773512 Sn\n0.899798 0.677381 0.991463 O\n0.557055 0.643483 0.875435 O\n0.081649 0.364970 0.078117 O\n0.151041 0.410077 0.451482 O\n0.517375 0.313232 0.847055 O\n0.875435 0.557055 0.643483 O\n0.991463 0.899798 0.677381 O\n0.078117 0.081649 0.364970 O\n0.364970 0.078117 0.081649 O\n0.677381 0.991463 0.899798 O\n0.748899 0.376851 0.047893 O\n0.410077 0.451482 0.151041 O\n0.643483 0.875435 0.557055 O\n0.047893 0.748899 0.376851 O\n0.451482 0.151041 0.410077 O\n0.313232 0.847055 0.517375 O\n0.847055 0.517375 0.313232 O\n0.376851 0.047893 0.748899 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Si",
"Sn",
"O"
],
"chemical_system": "K-O-Si-Sn",
"density": 3.054736685497257,
"density_atomic": 0.06490316761694878,
"volume": 462.2270545723845,
"volume_molar": 9.278654619050336,
"formula_full": "K4 Si6 Sn2 O18",
"formula_reduced": "K2Si3SnO9",
"formula_anonymous": "AB2C3D9",
"energy": -220.63615191,
"energy_per_atom": -7.354538397,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.27015191,
"band_gap": 3.937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.512000Z",
"spacegroup": 146
}
]
}