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=-is_stable&page=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=109",
"results": [
{
"id": "mp-1232041",
"created_at": "2022-09-04T14:47:17.866082Z",
"structure_string": "La8 Mg4 Se16\n1.0\n6.973608 0.000000 0.000000\n0.000000 8.745632 0.000000\n0.000000 0.000000 14.896089\nLa Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000682 0.750000 0.231858 La\n0.999318 0.250000 0.768142 La\n0.500682 0.250000 0.268142 La\n0.499318 0.750000 0.731858 La\n0.918257 0.250000 0.092698 Mg\n0.081743 0.750000 0.907302 Mg\n0.418257 0.750000 0.407302 Mg\n0.581743 0.250000 0.592698 Mg\n0.749323 0.017555 0.168097 Se\n0.250677 0.982445 0.831903 Se\n0.249323 0.982445 0.331903 Se\n0.750677 0.017555 0.668097 Se\n0.750677 0.482445 0.668097 Se\n0.249323 0.517555 0.331903 Se\n0.250677 0.517555 0.831903 Se\n0.749323 0.482445 0.168097 Se\n0.242110 0.750000 0.066400 Se\n0.757890 0.250000 0.933600 Se\n0.742110 0.250000 0.433600 Se\n0.257890 0.750000 0.566400 Se\n0.283824 0.250000 0.093217 Se\n0.716176 0.750000 0.906783 Se\n0.783824 0.750000 0.406783 Se\n0.216176 0.250000 0.593217 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Mg",
"Se"
],
"chemical_system": "La-Mg-Se",
"density": 4.517993598714715,
"density_atomic": 0.03082031283581322,
"volume": 908.4917518249193,
"volume_molar": 19.53951860281661,
"formula_full": "La8 Mg4 Se16",
"formula_reduced": "La2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -158.63961153,
"energy_per_atom": -5.665700411785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.08761153,
"band_gap": 2.5113,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.489000Z",
"spacegroup": 62
},
{
"id": "mp-760015",
"created_at": "2022-09-04T14:47:17.867047Z",
"structure_string": "Li12 Cu10 F28\n1.0\n5.450228 -5.665163 0.000000\n5.450228 5.665163 0.000000\n0.000000 0.000000 9.867618\nLi Cu F\n12 10 28\ndirect\n0.989497 0.989497 0.039412 Li\n0.823713 0.333842 0.528633 Li\n0.794627 0.499925 0.987861 Li\n0.683768 0.683768 0.550990 Li\n0.666158 0.176287 0.028633 Li\n0.500075 0.205373 0.487861 Li\n0.499925 0.794627 0.987861 Li\n0.333842 0.823713 0.528633 Li\n0.316232 0.316232 0.050990 Li\n0.205373 0.500075 0.487861 Li\n0.176287 0.666158 0.028633 Li\n0.010503 0.010503 0.539412 Li\n0.985283 0.627158 0.288276 Cu\n0.956776 0.243707 0.252689 Cu\n0.756293 0.043224 0.752689 Cu\n0.627158 0.985283 0.288276 Cu\n0.511419 0.511419 0.261511 Cu\n0.488581 0.488581 0.761511 Cu\n0.372842 0.014717 0.788276 Cu\n0.243707 0.956776 0.252689 Cu\n0.043224 0.756293 0.752689 Cu\n0.014717 0.372842 0.788276 Cu\n0.993886 0.420453 0.409797 F\n0.951665 0.200918 0.648381 F\n0.938282 0.938282 0.859586 F\n0.867056 0.453497 0.168457 F\n0.850110 0.850110 0.608606 F\n0.831571 0.278238 0.910758 F\n0.799082 0.048335 0.148381 F\n0.721762 0.168429 0.410758 F\n0.709780 0.474117 0.640772 F\n0.675257 0.675257 0.350874 F\n0.579547 0.006114 0.909797 F\n0.592519 0.592519 0.933654 F\n0.546503 0.132944 0.668457 F\n0.525883 0.290220 0.140772 F\n0.474117 0.709780 0.640772 F\n0.453497 0.867056 0.168457 F\n0.407481 0.407481 0.433654 F\n0.420453 0.993886 0.409797 F\n0.324743 0.324743 0.850874 F\n0.290220 0.525883 0.140772 F\n0.278238 0.831571 0.910758 F\n0.200918 0.951665 0.648381 F\n0.168429 0.721762 0.410758 F\n0.149890 0.149890 0.108606 F\n0.132944 0.546503 0.668457 F\n0.061718 0.061718 0.359586 F\n0.048335 0.799082 0.148381 F\n0.006114 0.579547 0.909797 F\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.408280844965153,
"density_atomic": 0.08205415917760131,
"volume": 609.3536330288632,
"volume_molar": 7.3392267014343995,
"formula_full": "Li12 Cu10 F28",
"formula_reduced": "Li6Cu5F14",
"formula_anonymous": "A5B6C14",
"energy": -233.87997592,
"energy_per_atom": -4.6775995184,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.94397592000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.927000Z",
"spacegroup": 36
},
{
"id": "mp-23897",
"created_at": "2022-09-04T14:47:17.868995Z",
"structure_string": "Rb6 H2 Se4 O16\n1.0\n3.117580 7.942188 0.000000\n-3.117580 7.942188 0.000000\n0.000000 2.393236 10.418223\nRb H Se O\n6 2 4 16\ndirect\n0.078703 0.537190 0.152195 Rb\n0.462810 0.921297 0.347805 Rb\n0.921297 0.462810 0.847805 Rb\n0.537190 0.078703 0.652195 Rb\n0.246637 0.753363 0.750000 Rb\n0.753363 0.246637 0.250000 Rb\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.661863 0.105882 0.963336 Se\n0.894118 0.338137 0.536664 Se\n0.338137 0.894118 0.036664 Se\n0.105882 0.661863 0.463336 Se\n0.425134 0.324052 0.886972 O\n0.675948 0.574866 0.613028 O\n0.574866 0.675948 0.113028 O\n0.324052 0.425134 0.386972 O\n0.604071 0.085904 0.121237 O\n0.914096 0.395929 0.378763 O\n0.395929 0.914096 0.878763 O\n0.085904 0.604071 0.621237 O\n0.855635 0.830014 0.400486 O\n0.169986 0.144365 0.099514 O\n0.144365 0.169986 0.599514 O\n0.830014 0.855635 0.900486 O\n0.161709 0.825357 0.443763 O\n0.174643 0.838291 0.056237 O\n0.838291 0.174643 0.556237 O\n0.825357 0.161709 0.943763 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se",
"density": 3.49750704664634,
"density_atomic": 0.054272098785722575,
"volume": 515.9188722468568,
"volume_molar": 11.096200247896533,
"formula_full": "Rb6 H2 Se4 O16",
"formula_reduced": "Rb3H(SeO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -152.28426169,
"energy_per_atom": -5.438723631785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.29226169,
"band_gap": 3.6221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.553000Z",
"spacegroup": 15
},
{
"id": "mp-1208247",
"created_at": "2022-09-04T14:47:17.872850Z",
"structure_string": "Tl8 S8 O12\n1.0\n6.316860 0.000000 0.000000\n0.000000 8.835068 0.000000\n0.000000 0.000000 10.798505\nTl S O\n8 8 12\ndirect\n0.250000 0.653193 0.604939 Tl\n0.750000 0.346807 0.395061 Tl\n0.750000 0.846807 0.104939 Tl\n0.250000 0.153193 0.895061 Tl\n0.250000 0.482462 0.184483 Tl\n0.750000 0.517538 0.815517 Tl\n0.750000 0.017538 0.684483 Tl\n0.250000 0.982462 0.315517 Tl\n0.250000 0.531732 0.886513 S\n0.750000 0.468268 0.113487 S\n0.750000 0.968268 0.386513 S\n0.250000 0.031732 0.613487 S\n0.250000 0.756821 0.935120 S\n0.750000 0.243179 0.064880 S\n0.750000 0.743179 0.435120 S\n0.250000 0.256821 0.564880 S\n0.250000 0.767949 0.073214 O\n0.750000 0.232051 0.926786 O\n0.750000 0.732051 0.573214 O\n0.250000 0.267949 0.426786 O\n0.055574 0.826089 0.882759 O\n0.944426 0.173911 0.117241 O\n0.944426 0.673911 0.382759 O\n0.555574 0.173911 0.117241 O\n0.055574 0.326089 0.617241 O\n0.444426 0.826089 0.882759 O\n0.444426 0.326089 0.617241 O\n0.555574 0.673911 0.382759 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"S",
"O"
],
"chemical_system": "O-S-Tl",
"density": 5.740957460517022,
"density_atomic": 0.0464604326160432,
"volume": 602.6633507999526,
"volume_molar": 12.961869747894903,
"formula_full": "Tl8 S8 O12",
"formula_reduced": "Tl2S2O3",
"formula_anonymous": "A2B2C3",
"energy": -146.52335438,
"energy_per_atom": -5.232976942142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.27935438,
"band_gap": 2.7817000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.979000Z",
"spacegroup": 62
},
{
"id": "mp-770708",
"created_at": "2022-09-04T14:47:17.874771Z",
"structure_string": "Na6 Si2 B2 Sb2 O14\n1.0\n6.839998 0.000000 0.000000\n0.000000 5.324602 0.000000\n0.000000 0.094089 9.187512\nNa Si B Sb O\n6 2 2 2 14\ndirect\n0.250000 0.759467 0.923691 Na\n0.007593 0.253545 0.750841 Na\n0.492407 0.253545 0.750841 Na\n0.507593 0.746455 0.249159 Na\n0.992407 0.746455 0.249159 Na\n0.750000 0.240533 0.076309 Na\n0.250000 0.707034 0.582688 Si\n0.750000 0.292966 0.417312 Si\n0.750000 0.732674 0.940804 B\n0.250000 0.267326 0.059196 B\n0.750000 0.783164 0.658173 Sb\n0.250000 0.216836 0.341827 Sb\n0.250000 0.287240 0.914253 O\n0.750000 0.964861 0.862959 O\n0.750000 0.524367 0.845955 O\n0.061846 0.793691 0.684026 O\n0.438154 0.793691 0.684026 O\n0.250000 0.398347 0.563392 O\n0.750000 0.161332 0.580860 O\n0.250000 0.838668 0.419140 O\n0.750000 0.601653 0.436608 O\n0.561846 0.206309 0.315974 O\n0.938154 0.206309 0.315974 O\n0.250000 0.475633 0.154045 O\n0.250000 0.035139 0.137041 O\n0.750000 0.712760 0.085747 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Si",
"B",
"Sb",
"O"
],
"chemical_system": "B-Na-O-Sb-Si",
"density": 3.3906532668985974,
"density_atomic": 0.07770201888314969,
"volume": 334.61164038864257,
"volume_molar": 7.750301532134257,
"formula_full": "Na6 Si2 B2 Sb2 O14",
"formula_reduced": "Na3SiBSbO7",
"formula_anonymous": "ABCD3E7",
"energy": -172.58178045,
"energy_per_atom": -6.637760786538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.96378045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.270000Z",
"spacegroup": 11
},
{
"id": "mp-1187600",
"created_at": "2022-09-04T14:47:17.879692Z",
"structure_string": "Yb1 Pa3\n1.0\n4.668662 0.000000 0.000000\n0.000000 4.668662 0.000000\n0.000000 0.000000 4.668662\nYb Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Yb",
"Pa"
],
"chemical_system": "Pa-Yb",
"density": 14.133955652380903,
"density_atomic": 0.03930815788571562,
"volume": 101.76004715432312,
"volume_molar": 15.320333192689283,
"formula_full": "Yb1 Pa3",
"formula_reduced": "YbPa3",
"formula_anonymous": "AB3",
"energy": -28.77818279,
"energy_per_atom": -7.1945456975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.77818279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0832818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.551000Z",
"spacegroup": 221
},
{
"id": "mp-25823",
"created_at": "2022-09-04T14:47:17.884440Z",
"structure_string": "Li2 Ni4 P10 O30\n1.0\n8.770348 0.000000 0.000000\n0.000000 5.350423 0.000000\n0.000000 4.617262 12.649342\nLi Ni P O\n2 4 10 30\ndirect\n0.998551 0.128144 0.450055 Li\n0.001449 0.128144 0.950055 Li\n0.292010 0.104772 0.051540 Ni\n0.292080 0.887820 0.454659 Ni\n0.707990 0.104772 0.551540 Ni\n0.707920 0.887820 0.954659 Ni\n0.176172 0.685209 0.909767 P\n0.489375 0.463910 0.641039 P\n0.816925 0.306969 0.090751 P\n0.513216 0.536947 0.361757 P\n0.949849 0.998944 0.750343 P\n0.823828 0.685209 0.409767 P\n0.183075 0.306969 0.590751 P\n0.510625 0.463910 0.141039 P\n0.050151 0.998944 0.250343 P\n0.486784 0.536947 0.861757 P\n0.064126 0.752942 0.809322 O\n0.475418 0.498476 0.751693 O\n0.468474 0.266748 0.946296 O\n0.630063 0.306595 0.641069 O\n0.469825 0.735151 0.557396 O\n0.823619 0.102725 0.036737 O\n0.875292 0.081919 0.835588 O\n0.170008 0.889285 0.963572 O\n0.524582 0.498476 0.251693 O\n0.339104 0.720305 0.854327 O\n0.654733 0.272685 0.147892 O\n0.930072 0.232485 0.191039 O\n0.124708 0.081919 0.335588 O\n0.376131 0.703923 0.360364 O\n0.623869 0.703923 0.860364 O\n0.935874 0.752942 0.309322 O\n0.531526 0.266748 0.446296 O\n0.140953 0.921823 0.171470 O\n0.369937 0.306595 0.141069 O\n0.859047 0.921823 0.671470 O\n0.829992 0.889285 0.463572 O\n0.660896 0.720305 0.354327 O\n0.176381 0.102725 0.536737 O\n0.145523 0.395087 0.971003 O\n0.069928 0.232485 0.691039 O\n0.848812 0.591735 0.026722 O\n0.151188 0.591735 0.526722 O\n0.854477 0.395087 0.471003 O\n0.345267 0.272685 0.647892 O\n0.530175 0.735151 0.057396 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.90489563322154,
"density_atomic": 0.07749701100446957,
"volume": 593.5712797664802,
"volume_molar": 7.770803908363225,
"formula_full": "Li2 Ni4 P10 O30",
"formula_reduced": "LiNi2(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -340.21842618,
"energy_per_atom": -7.396052743043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.44442618,
"band_gap": 3.5491,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.337000Z",
"spacegroup": 7
},
{
"id": "mp-1028128",
"created_at": "2022-09-04T14:47:17.886380Z",
"structure_string": "Ca1 Mg14 Sb1\n1.0\n6.481629 0.000000 0.000000\n-3.240814 5.613254 -0.000000\n-0.000000 0.000000 10.502913\nCa Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.172570 0.836284 0.125000 Mg\n0.161497 0.830748 0.625000 Mg\n0.663716 0.327430 0.125000 Mg\n0.669252 0.338503 0.625000 Mg\n0.663716 0.836284 0.125000 Mg\n0.669252 0.830748 0.625000 Mg\n0.335524 0.164476 0.378861 Mg\n0.335524 0.164476 0.871139 Mg\n0.335524 0.671048 0.378861 Mg\n0.335524 0.671048 0.871139 Mg\n0.828952 0.164476 0.378861 Mg\n0.828952 0.164476 0.871139 Mg\n0.833333 0.666667 0.369641 Mg\n0.833333 0.666667 0.880359 Mg\n0.166667 0.333333 0.625000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Sb"
],
"chemical_system": "Ca-Mg-Sb",
"density": 2.181913889512749,
"density_atomic": 0.041870808904492886,
"volume": 382.1277978291731,
"volume_molar": 14.382671167725642,
"formula_full": "Ca1 Mg14 Sb1",
"formula_reduced": "CaMg14Sb",
"formula_anonymous": "ABC14",
"energy": -29.00524757,
"energy_per_atom": -1.812827973125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.81324757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.250000Z",
"spacegroup": 187
},
{
"id": "mp-1079285",
"created_at": "2022-09-04T14:47:17.889378Z",
"structure_string": "Tb6 Fe1 Bi2\n1.0\n8.362341 0.000000 0.000000\n0.000000 4.198701 0.000000\n-4.170814 0.000000 7.254628\nTb Fe Bi\n6 1 2\ndirect\n0.245483 0.000000 0.236071 Tb\n0.020334 0.000000 0.775432 Tb\n0.788727 0.000000 0.011106 Tb\n0.017994 0.500000 0.406564 Tb\n0.628148 0.500000 0.619726 Tb\n0.415844 0.500000 0.009481 Tb\n0.013896 0.500000 0.000077 Fe\n0.682202 0.000000 0.343009 Bi\n0.353403 0.000000 0.674164 Bi\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"Bi"
],
"chemical_system": "Bi-Fe-Tb",
"density": 9.305163553511218,
"density_atomic": 0.035333327583844505,
"volume": 254.71702257998137,
"volume_molar": 17.04379737716385,
"formula_full": "Tb6 Fe1 Bi2",
"formula_reduced": "Tb6FeBi2",
"formula_anonymous": "AB2C6",
"energy": -47.74172075,
"energy_per_atom": -5.304635638888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.74172075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0650828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.512000Z",
"spacegroup": 38
},
{
"id": "mp-3148",
"created_at": "2022-09-04T14:47:17.890656Z",
"structure_string": "Dy1 Si2 Pt2\n1.0\n-2.097093 2.097093 4.935223\n2.097093 -2.097093 4.935223\n2.097093 2.097093 -4.935223\nDy Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.617659 0.617659 0.000000 Si\n0.382341 0.382341 0.000000 Si\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Pt"
],
"chemical_system": "Dy-Pt-Si",
"density": 11.645265855356287,
"density_atomic": 0.0575927545646818,
"volume": 86.81647609656444,
"volume_molar": 10.45642078681373,
"formula_full": "Dy1 Si2 Pt2",
"formula_reduced": "Dy(SiPt)2",
"formula_anonymous": "AB2C2",
"energy": -32.73451207,
"energy_per_atom": -6.546902414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.73451207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.443000Z",
"spacegroup": 139
},
{
"id": "mp-1190029",
"created_at": "2022-09-04T14:47:17.892421Z",
"structure_string": "Sm12 Os4\n1.0\n6.466451 0.000000 0.000000\n0.000000 7.480837 0.000000\n0.000000 0.000000 9.443188\nSm Os\n12 4\ndirect\n0.330683 0.676650 0.064782 Sm\n0.169317 0.176650 0.435218 Sm\n0.669317 0.323350 0.564782 Sm\n0.830683 0.823350 0.935218 Sm\n0.669317 0.323350 0.935218 Sm\n0.830683 0.823350 0.564782 Sm\n0.330683 0.676650 0.435218 Sm\n0.169317 0.176650 0.064782 Sm\n0.863282 0.540179 0.250000 Sm\n0.636718 0.040179 0.250000 Sm\n0.136718 0.459821 0.750000 Sm\n0.363282 0.959821 0.750000 Sm\n0.046694 0.885539 0.250000 Os\n0.453306 0.385539 0.250000 Os\n0.953306 0.114461 0.750000 Os\n0.546694 0.614461 0.750000 Os\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sm",
"Os"
],
"chemical_system": "Os-Sm",
"density": 9.324859175432193,
"density_atomic": 0.03502556613247034,
"volume": 456.8091758884448,
"volume_molar": 17.19355723537383,
"formula_full": "Sm12 Os4",
"formula_reduced": "Sm3Os",
"formula_anonymous": "AB3",
"energy": -104.06490081,
"energy_per_atom": -6.504056300625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.06490081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.204000Z",
"spacegroup": 62
},
{
"id": "mp-1205287",
"created_at": "2022-09-04T14:47:17.893533Z",
"structure_string": "K2 V10 Ni2 O44\n1.0\n9.821211 0.000000 0.000000\n2.788673 10.520912 0.000000\n3.989480 3.621021 9.564590\nK V Ni O\n2 10 2 44\ndirect\n0.277257 0.279083 0.435057 K\n0.722743 0.720917 0.564943 K\n0.628091 0.315462 0.759434 V\n0.371909 0.684538 0.240566 V\n0.321616 0.261707 0.765736 V\n0.678384 0.738293 0.234264 V\n0.612737 0.052382 0.709106 V\n0.387263 0.947618 0.290894 V\n0.360054 0.243934 0.048309 V\n0.639946 0.756066 0.951691 V\n0.339650 0.975535 0.007883 V\n0.660350 0.024465 0.992117 V\n0.802921 0.311597 0.174160 Ni\n0.197079 0.688403 0.825840 Ni\n0.465757 0.374403 0.693693 O\n0.534243 0.625597 0.306307 O\n0.607178 0.352968 0.163603 O\n0.392822 0.647032 0.836397 O\n0.738207 0.059960 0.303863 O\n0.261793 0.940040 0.696137 O\n0.928346 0.276503 0.281814 O\n0.071654 0.723497 0.718186 O\n0.605595 0.359185 0.280210 O\n0.394405 0.640815 0.719790 O\n0.929614 0.403247 0.295244 O\n0.070386 0.596753 0.704756 O\n0.203946 0.340543 0.677244 O\n0.796054 0.659457 0.322756 O\n0.923696 0.286130 0.032169 O\n0.076304 0.713870 0.967831 O\n0.726077 0.441290 0.675740 O\n0.273923 0.558710 0.324260 O\n0.001786 0.390684 0.373247 O\n0.998214 0.609316 0.626753 O\n0.157948 0.031608 0.689256 O\n0.842052 0.968392 0.310744 O\n0.447169 0.152655 0.660216 O\n0.552831 0.847345 0.339784 O\n0.248681 0.309479 0.929809 O\n0.751319 0.690521 0.070191 O\n0.706450 0.196857 0.655226 O\n0.293550 0.803143 0.344774 O\n0.508629 0.345988 0.927511 O\n0.491371 0.654012 0.072489 O\n0.489457 0.117745 0.901985 O\n0.510543 0.882255 0.098015 O\n0.487115 0.904387 0.867197 O\n0.512885 0.095613 0.132803 O\n0.236750 0.087443 0.897820 O\n0.763250 0.912557 0.102180 O\n0.280512 0.310651 0.169996 O\n0.719488 0.689349 0.830004 O\n0.280533 0.060748 0.142231 O\n0.719467 0.939252 0.857769 O\n0.259431 0.827121 0.110727 O\n0.740569 0.172879 0.889273 O\n0.692683 0.975889 0.595692 O\n0.307317 0.024111 0.404308 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"K",
"V",
"Ni",
"O"
],
"chemical_system": "K-Ni-O-V",
"density": 2.3673729029720687,
"density_atomic": 0.058687175172111014,
"volume": 988.2908800756597,
"volume_molar": 10.261425502827418,
"formula_full": "K2 V10 Ni2 O44",
"formula_reduced": "KV5NiO22",
"formula_anonymous": "ABC5D22",
"energy": -382.69948606,
"energy_per_atom": -6.5982670010344835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.61748606,
"band_gap": 0.0017,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.522000Z",
"spacegroup": 2
}
]
}