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=-band_gap&page=11488",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=11486",
"results": [
{
"id": "mp-20935",
"created_at": "2022-09-04T14:42:02.509158Z",
"structure_string": "Zr3 Sn3 Ir3\n1.0\n3.687956 -6.387727 0.000000\n3.687956 6.387727 0.000000\n0.000000 0.000000 3.749881\nZr Sn Ir\n3 3 3\ndirect\n0.000000 0.604860 0.500000 Zr\n0.395140 0.395140 0.500000 Zr\n0.604860 0.000000 0.500000 Zr\n0.266956 0.000000 0.000000 Sn\n0.733044 0.733044 0.000000 Sn\n0.000000 0.266956 0.000000 Sn\n0.666667 0.333333 0.000000 Ir\n0.333333 0.666667 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Sn",
"Ir"
],
"chemical_system": "Ir-Sn-Zr",
"density": 11.339135518027406,
"density_atomic": 0.05094047027848348,
"volume": 176.67681414793435,
"volume_molar": 11.82191826474689,
"formula_full": "Zr3 Sn3 Ir3",
"formula_reduced": "ZrSnIr",
"formula_anonymous": "ABC",
"energy": -70.75846492,
"energy_per_atom": -7.862051657777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.75846492,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.040000Z",
"spacegroup": 189
},
{
"id": "mp-1189716",
"created_at": "2022-09-04T14:42:02.186080Z",
"structure_string": "Al2 Hg4 O4 F10\n1.0\n-4.471912 4.471912 3.700911\n4.471912 -4.471912 3.700911\n4.471912 4.471912 -3.700911\nAl Hg O F\n2 4 4 10\ndirect\n0.762227 0.762227 0.000000 Al\n0.262227 0.262227 0.000000 Al\n0.888626 0.388626 0.290786 Hg\n0.097840 0.597840 0.709214 Hg\n0.388626 0.097840 0.500000 Hg\n0.597840 0.888626 0.500000 Hg\n0.685474 0.185474 0.942024 O\n0.243450 0.743450 0.057976 O\n0.185474 0.243450 0.500000 O\n0.743450 0.685474 0.500000 O\n0.513412 0.513412 0.000000 F\n0.013412 0.013412 0.000000 F\n0.721650 0.562032 0.758645 F\n0.803386 0.963004 0.241355 F\n0.221650 0.463004 0.159618 F\n0.303386 0.062032 0.840382 F\n0.562032 0.803386 0.840382 F\n0.963004 0.721650 0.159618 F\n0.463004 0.303386 0.241355 F\n0.062032 0.221650 0.758645 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Al",
"Hg",
"O",
"F"
],
"chemical_system": "Al-F-Hg-O",
"density": 6.227821396088822,
"density_atomic": 0.06755770155270356,
"volume": 296.04322734984504,
"volume_molar": 8.914069930727244,
"formula_full": "Al2 Hg4 O4 F10",
"formula_reduced": "AlHg2O2F5",
"formula_anonymous": "AB2C2D5",
"energy": -81.81801695000001,
"energy_per_atom": -4.0909008475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.45001695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9438659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.595000Z",
"spacegroup": 108
},
{
"id": "mp-1225890",
"created_at": "2022-09-04T14:42:02.252623Z",
"structure_string": "Cu9 Sb1 As2 S12\n1.0\n-2.672902 2.672902 16.023622\n2.672902 -2.672902 16.023622\n2.672902 2.672902 -16.023622\nCu Sb As S\n9 1 2 12\ndirect\n0.250000 0.750000 0.500000 Cu\n0.914468 0.414468 0.500000 Cu\n0.585532 0.085532 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.414468 0.914468 0.500000 Cu\n0.085532 0.585532 0.500000 Cu\n0.167334 0.167334 0.000000 Cu\n0.832666 0.832666 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sb\n0.667305 0.667305 0.000000 As\n0.332695 0.332695 0.000000 As\n0.460479 0.957934 0.000000 S\n0.123330 0.625268 0.000000 S\n0.782376 0.307899 0.000000 S\n0.957934 0.460479 0.000000 S\n0.625268 0.123330 0.000000 S\n0.307899 0.782376 0.000000 S\n0.539521 0.539521 0.497455 S\n0.217624 0.217624 0.525522 S\n0.876670 0.876670 0.501938 S\n0.042066 0.042066 0.502545 S\n0.692101 0.692101 0.474478 S\n0.374732 0.374732 0.498062 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cu",
"Sb",
"As",
"S"
],
"chemical_system": "As-Cu-S-Sb",
"density": 4.454159910351259,
"density_atomic": 0.052411246314564106,
"volume": 457.91698705189634,
"volume_molar": 11.490168968423404,
"formula_full": "Cu9 Sb1 As2 S12",
"formula_reduced": "Cu9Sb(AsS6)2",
"formula_anonymous": "AB2C9D12",
"energy": -110.92919852,
"energy_per_atom": -4.622049938333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.89319852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.832000Z",
"spacegroup": 121
},
{
"id": "mp-1174592",
"created_at": "2022-09-04T14:42:02.622074Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.451705 9.855415 0.000000\n-1.451705 9.855415 0.000000\n0.000000 4.180131 8.920967\nLi Mn Co O\n8 2 4 14\ndirect\n0.627261 0.627261 0.931172 Li\n0.372739 0.372739 0.068828 Li\n0.063748 0.063748 0.221069 Li\n0.791179 0.791179 0.362996 Li\n0.500000 0.500000 0.500000 Li\n0.208821 0.208821 0.637004 Li\n0.936252 0.936252 0.778931 Li\n0.000000 0.000000 0.000000 Li\n0.285437 0.285437 0.855539 Mn\n0.714563 0.714563 0.144461 Mn\n0.437214 0.437214 0.266887 Co\n0.141967 0.141967 0.437994 Co\n0.858033 0.858033 0.562006 Co\n0.562786 0.562786 0.733113 Co\n0.752577 0.752577 0.768993 O\n0.468543 0.468543 0.880609 O\n0.187434 0.187434 0.039967 O\n0.894336 0.894336 0.188082 O\n0.619021 0.619021 0.311625 O\n0.323165 0.323165 0.470072 O\n0.040952 0.040952 0.603450 O\n0.531457 0.531457 0.119391 O\n0.247423 0.247423 0.231007 O\n0.959048 0.959048 0.396550 O\n0.676835 0.676835 0.529928 O\n0.380979 0.380979 0.688375 O\n0.105664 0.105664 0.811918 O\n0.812566 0.812566 0.960033 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.066522297371278,
"density_atomic": 0.10968893341772096,
"volume": 255.2673193873578,
"volume_molar": 5.490199031351947,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.8440792,
"energy_per_atom": -6.494431400000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.3380792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.939000Z",
"spacegroup": 12
},
{
"id": "mp-1018734",
"created_at": "2022-09-04T14:42:02.632928Z",
"structure_string": "Ir3 N3\n1.0\n4.104122 0.000000 0.000000\n0.000000 4.104122 0.000000\n0.000000 0.000000 4.104122\nIr N\n3 3\ndirect\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ir",
"N"
],
"chemical_system": "Ir-N",
"density": 14.861003623492957,
"density_atomic": 0.08679415187146018,
"volume": 69.12908151790964,
"volume_molar": 6.938417658506104,
"formula_full": "Ir3 N3",
"formula_reduced": "IrN",
"formula_anonymous": "AB",
"energy": -47.21001361,
"energy_per_atom": -7.868335601666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.12701361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.437000Z",
"spacegroup": 221
},
{
"id": "mp-1187817",
"created_at": "2022-09-04T14:42:02.399226Z",
"structure_string": "U2 Tc6\n1.0\n6.001236 0.000000 0.000000\n-3.000619 5.197224 0.000000\n0.000000 0.000000 4.252864\nU Tc\n2 6\ndirect\n0.333333 0.666666 0.750000 U\n0.666665 0.333331 0.250001 U\n0.171430 0.342861 0.250001 Tc\n0.657140 0.828569 0.250001 Tc\n0.171429 0.828569 0.250001 Tc\n0.828569 0.657139 0.750000 Tc\n0.342861 0.171430 0.750000 Tc\n0.828570 0.171430 0.750000 Tc\n",
"nsites": 8,
"nelements": 2,
"elements": [
"U",
"Tc"
],
"chemical_system": "Tc-U",
"density": 13.320504980809392,
"density_atomic": 0.06031097521857365,
"volume": 132.64584051256202,
"volume_molar": 9.985149034939488,
"formula_full": "U2 Tc6",
"formula_reduced": "UTc3",
"formula_anonymous": "AB3",
"energy": -84.44229326,
"energy_per_atom": -10.5552866575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.44229326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.56e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.525000Z",
"spacegroup": 194
},
{
"id": "mp-731539",
"created_at": "2022-09-04T14:42:02.418807Z",
"structure_string": "Na2 Mg1 H4 S2 O8\n1.0\n7.588427 0.000000 0.000000\n-1.061816 5.889531 0.000000\n-1.739939 -1.861268 4.582309\nNa Mg H S O\n2 1 4 2 8\ndirect\n0.339485 0.332261 0.999094 Na\n0.660515 0.667739 0.000906 Na\n0.000000 0.000000 0.500000 Mg\n0.833130 0.134662 0.757823 H\n0.166870 0.865338 0.242177 H\n0.052932 0.841729 0.946878 H\n0.947068 0.158271 0.053122 H\n0.332515 0.347012 0.390478 S\n0.667485 0.652988 0.609522 S\n0.094635 0.339744 0.297086 O\n0.905365 0.660256 0.702914 O\n0.272982 0.644844 0.210998 O\n0.727018 0.355156 0.789002 O\n0.591078 0.252770 0.310947 O\n0.408922 0.747230 0.689053 O\n0.905369 0.969255 0.796017 O\n0.094631 0.030745 0.203983 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Na",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-Na-O-S",
"density": 2.160399761543202,
"density_atomic": 0.08301031788358897,
"volume": 204.79381880985278,
"volume_molar": 7.254689433240407,
"formula_full": "Na2 Mg1 H4 S2 O8",
"formula_reduced": "Na2MgH4(SO4)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -62.35533087,
"energy_per_atom": -3.6679606394117648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.85933087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0775435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.461000Z",
"spacegroup": 2
},
{
"id": "mp-16380",
"created_at": "2022-09-04T14:42:02.251656Z",
"structure_string": "Nd8 Te12\n1.0\n4.438932 0.000000 0.000000\n0.000000 12.028868 0.000000\n0.000000 0.000000 12.370208\nNd Te\n8 12\ndirect\n0.250000 0.497217 0.696522 Nd\n0.750000 0.502783 0.303478 Nd\n0.750000 0.997217 0.803478 Nd\n0.250000 0.002783 0.196522 Nd\n0.250000 0.187626 0.516621 Nd\n0.750000 0.812374 0.483379 Nd\n0.750000 0.687626 0.983379 Nd\n0.250000 0.312374 0.016621 Nd\n0.250000 0.877143 0.957861 Te\n0.750000 0.122857 0.042139 Te\n0.750000 0.377143 0.542139 Te\n0.250000 0.622857 0.457861 Te\n0.250000 0.197780 0.774769 Te\n0.750000 0.802220 0.225231 Te\n0.750000 0.697780 0.725231 Te\n0.250000 0.302220 0.274769 Te\n0.250000 0.557188 0.119269 Te\n0.750000 0.442812 0.880731 Te\n0.750000 0.057188 0.380731 Te\n0.250000 0.942812 0.619269 Te\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Nd",
"Te"
],
"chemical_system": "Nd-Te",
"density": 6.75048740495722,
"density_atomic": 0.030279572703437074,
"volume": 660.5113023186676,
"volume_molar": 19.888460180669657,
"formula_full": "Nd8 Te12",
"formula_reduced": "Nd2Te3",
"formula_anonymous": "A2B3",
"energy": -110.21008591,
"energy_per_atom": -5.5105042955000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.14608591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.032000Z",
"spacegroup": 62
},
{
"id": "mp-1209844",
"created_at": "2022-09-04T14:42:02.565924Z",
"structure_string": "Pu8 Ir2\n1.0\n-5.254630 -5.254630 0.000000\n-5.254630 0.000000 -5.254630\n0.000000 -5.254630 -5.254630\nPu Ir\n8 2\ndirect\n0.607161 0.607161 0.607161 Pu\n0.178518 0.607161 0.607161 Pu\n0.607161 0.178518 0.607161 Pu\n0.571482 0.142839 0.142839 Pu\n0.142839 0.142839 0.142839 Pu\n0.607161 0.607161 0.178518 Pu\n0.142839 0.571482 0.142839 Pu\n0.142839 0.142839 0.571482 Pu\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pu",
"Ir"
],
"chemical_system": "Ir-Pu",
"density": 13.370455297822858,
"density_atomic": 0.03446224625074046,
"volume": 290.1726117108556,
"volume_molar": 17.47460312419597,
"formula_full": "Pu8 Ir2",
"formula_reduced": "Pu4Ir",
"formula_anonymous": "AB4",
"energy": -128.79098109,
"energy_per_atom": -12.879098109000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.79098109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.3050473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.751000Z",
"spacegroup": 227
},
{
"id": "mp-35730",
"created_at": "2022-09-04T14:42:02.324099Z",
"structure_string": "Ba4 U4 O12\n1.0\n6.267450 0.000000 0.000000\n0.000000 6.292110 0.000000\n0.000000 0.000000 8.818881\nBa U O\n4 4 12\ndirect\n0.015990 0.991904 0.750000 Ba\n0.484011 0.491904 0.250000 Ba\n0.515989 0.508096 0.750000 Ba\n0.984011 0.008096 0.250000 Ba\n0.000000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.232675 0.233637 0.041476 O\n0.512171 0.924983 0.250000 O\n0.732675 0.266363 0.458524 O\n0.732675 0.266363 0.041476 O\n0.767325 0.766363 0.541476 O\n0.012171 0.575017 0.250000 O\n0.232675 0.233637 0.458524 O\n0.267325 0.733637 0.958524 O\n0.267325 0.733637 0.541476 O\n0.487829 0.075017 0.750000 O\n0.767325 0.766363 0.958524 O\n0.987829 0.424983 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"U",
"O"
],
"chemical_system": "Ba-O-U",
"density": 8.085599062810408,
"density_atomic": 0.057508141000444615,
"volume": 347.776847800477,
"volume_molar": 10.471805652617844,
"formula_full": "Ba4 U4 O12",
"formula_reduced": "BaUO3",
"formula_anonymous": "ABC3",
"energy": -181.94627596,
"energy_per_atom": -9.097313798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.70227596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8740415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.268000Z",
"spacegroup": 62
},
{
"id": "mp-1208015",
"created_at": "2022-09-04T14:42:02.330823Z",
"structure_string": "Tm8 Al2\n1.0\n-5.507377 -5.507377 0.000000\n-5.507377 0.000000 -5.507377\n0.000000 -5.507377 -5.507377\nTm Al\n8 2\ndirect\n0.605866 0.605866 0.605866 Tm\n0.182402 0.605866 0.605866 Tm\n0.605866 0.182402 0.605866 Tm\n0.567598 0.144134 0.144134 Tm\n0.144134 0.144134 0.144134 Tm\n0.605866 0.605866 0.182402 Tm\n0.144134 0.567598 0.144134 Tm\n0.144134 0.144134 0.567598 Tm\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tm",
"Al"
],
"chemical_system": "Al-Tm",
"density": 6.98547575888218,
"density_atomic": 0.029931989536052493,
"volume": 334.0907221671716,
"volume_molar": 20.11941355500759,
"formula_full": "Tm8 Al2",
"formula_reduced": "Tm4Al",
"formula_anonymous": "AB4",
"energy": -38.04593831,
"energy_per_atom": -3.8045938309999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.04593831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0316217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.273000Z",
"spacegroup": 227
},
{
"id": "mp-1225764",
"created_at": "2022-09-04T14:42:02.788603Z",
"structure_string": "Eu3 Pd1\n1.0\n10.161945 -2.079492 0.000000\n10.161945 2.079492 0.000000\n9.736408 0.000000 3.576559\nEu Pd\n3 1\ndirect\n0.276941 0.276941 0.276941 Eu\n0.500000 0.500000 0.500000 Eu\n0.723059 0.723059 0.723059 Eu\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Eu",
"Pd"
],
"chemical_system": "Eu-Pd",
"density": 6.177275428251157,
"density_atomic": 0.026462477880659436,
"volume": 151.15742441199998,
"volume_molar": 22.757282168203105,
"formula_full": "Eu3 Pd1",
"formula_reduced": "Eu3Pd",
"formula_anonymous": "AB3",
"energy": -37.22793608,
"energy_per_atom": -9.30698402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.22793608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.3952465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.563000Z",
"spacegroup": 166
}
]
}