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=spacegroup&page=10418",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=10416",
"results": [
{
"id": "mp-569446",
"created_at": "2022-09-04T14:47:27.541976Z",
"structure_string": "Ni2 Pb2\n1.0\n2.076806 -3.597134 0.000000\n2.076806 3.597134 0.000000\n0.000000 0.000000 5.189701\nNi Pb\n2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.250000 Pb\n0.666667 0.333333 0.750000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ni",
"Pb"
],
"chemical_system": "Ni-Pb",
"density": 11.388375322021517,
"density_atomic": 0.051586387056335,
"volume": 77.53983615157607,
"volume_molar": 11.673895195303196,
"formula_full": "Ni2 Pb2",
"formula_reduced": "NiPb",
"formula_anonymous": "AB",
"energy": -18.6359384,
"energy_per_atom": -4.6589846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.6359384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.138000Z",
"spacegroup": 194
},
{
"id": "mp-1187028",
"created_at": "2022-09-04T14:47:27.786962Z",
"structure_string": "Sm6 Lu2\n1.0\n3.627400 -6.282841 0.000000\n3.627400 6.282841 0.000000\n0.000000 0.000000 5.822352\nSm Lu\n6 2\ndirect\n0.167950 0.335899 0.250000 Sm\n0.664101 0.832050 0.250000 Sm\n0.167950 0.832050 0.250000 Sm\n0.832050 0.664101 0.750000 Sm\n0.335899 0.167950 0.750000 Sm\n0.832050 0.167950 0.750000 Sm\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sm",
"Lu"
],
"chemical_system": "Lu-Sm",
"density": 7.834405754832495,
"density_atomic": 0.030144634024512337,
"volume": 265.3871993766698,
"volume_molar": 19.977488381856123,
"formula_full": "Sm6 Lu2",
"formula_reduced": "Sm3Lu",
"formula_anonymous": "AB3",
"energy": -37.20952156,
"energy_per_atom": -4.651190195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.20952156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0212449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.803000Z",
"spacegroup": 194
},
{
"id": "mp-16821",
"created_at": "2022-09-04T14:47:27.807868Z",
"structure_string": "Ba6 Pr2 Ru4 O18\n1.0\n3.008007 -5.210021 0.000000\n3.008007 5.210021 0.000000\n0.000000 0.000000 15.021814\nBa Pr Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.605532 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.394468 Ba\n0.666667 0.333333 0.105532 Ba\n0.333333 0.666667 0.894468 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.333093 Ru\n0.666667 0.333333 0.833093 Ru\n0.666667 0.333333 0.666907 Ru\n0.333333 0.666667 0.166907 Ru\n0.178303 0.821697 0.093968 O\n0.178303 0.356606 0.093968 O\n0.643394 0.821697 0.093968 O\n0.356606 0.178303 0.593968 O\n0.821697 0.643394 0.906032 O\n0.821697 0.178303 0.593968 O\n0.821697 0.643394 0.593968 O\n0.178303 0.821697 0.406032 O\n0.643394 0.821697 0.406032 O\n0.356606 0.178303 0.906032 O\n0.821697 0.178303 0.906032 O\n0.178303 0.356606 0.406032 O\n0.491225 0.982450 0.250000 O\n0.508775 0.491225 0.750000 O\n0.982450 0.491225 0.750000 O\n0.017550 0.508775 0.250000 O\n0.491225 0.508775 0.250000 O\n0.508775 0.017550 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Ru",
"O"
],
"chemical_system": "Ba-O-Pr-Ru",
"density": 6.341314959135011,
"density_atomic": 0.06371630205437137,
"volume": 470.8371175464631,
"volume_molar": 9.451491322991556,
"formula_full": "Ba6 Pr2 Ru4 O18",
"formula_reduced": "Ba3PrRu2O9",
"formula_anonymous": "AB2C3D9",
"energy": -224.06527751,
"energy_per_atom": -7.4688425836666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.69927751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0057431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.348000Z",
"spacegroup": 194
},
{
"id": "mp-1207192",
"created_at": "2022-09-04T14:47:27.849521Z",
"structure_string": "Nd2 H2 Se2\n1.0\n2.007696 -3.477432 0.000000\n2.007696 3.477432 0.000000\n0.000000 0.000000 8.009414\nNd H Se\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Nd\n0.666667 0.333333 0.750000 Nd\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"H",
"Se"
],
"chemical_system": "H-Nd-Se",
"density": 6.658043332670056,
"density_atomic": 0.0536492817616045,
"volume": 111.83747112704229,
"volume_molar": 11.225016556158076,
"formula_full": "Nd2 H2 Se2",
"formula_reduced": "NdHSe",
"formula_anonymous": "ABC",
"energy": -33.15467332,
"energy_per_atom": -5.525778886666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.85267332,
"band_gap": 1.6838000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.209000Z",
"spacegroup": 194
},
{
"id": "mp-22371",
"created_at": "2022-09-04T14:47:27.982199Z",
"structure_string": "V12 Pb2 O22\n1.0\n2.919778 -5.057205 0.000000\n2.919778 5.057205 0.000000\n0.000000 0.000000 13.197015\nV Pb O\n12 2 22\ndirect\n0.666667 0.333333 0.250000 V\n0.333333 0.666667 0.750000 V\n0.000000 0.000000 0.352643 V\n0.000000 0.000000 0.852643 V\n0.000000 0.000000 0.647357 V\n0.000000 0.000000 0.147357 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.666667 0.333333 0.750000 Pb\n0.333333 0.666667 0.250000 Pb\n0.333333 0.666667 0.912307 O\n0.666667 0.333333 0.412307 O\n0.666667 0.333333 0.087693 O\n0.333333 0.666667 0.587693 O\n0.848940 0.697880 0.250000 O\n0.151060 0.848940 0.750000 O\n0.697880 0.848940 0.750000 O\n0.302120 0.151060 0.250000 O\n0.848940 0.151060 0.250000 O\n0.151060 0.302120 0.750000 O\n0.170770 0.829230 0.419285 O\n0.170770 0.341540 0.419285 O\n0.658460 0.829230 0.419285 O\n0.341540 0.170770 0.919285 O\n0.170770 0.341540 0.080715 O\n0.829230 0.170770 0.580715 O\n0.341540 0.170770 0.580715 O\n0.658460 0.829230 0.080715 O\n0.170770 0.829230 0.080715 O\n0.829230 0.658460 0.919285 O\n0.829230 0.170770 0.919285 O\n0.829230 0.658460 0.580715 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Pb",
"O"
],
"chemical_system": "O-Pb-V",
"density": 5.869929263894231,
"density_atomic": 0.0923711614197014,
"volume": 389.73202725501005,
"volume_molar": 6.519503130027298,
"formula_full": "V12 Pb2 O22",
"formula_reduced": "V6PbO11",
"formula_anonymous": "AB6C11",
"energy": -310.33765455,
"energy_per_atom": -8.620490404166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.82365455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.221000Z",
"spacegroup": 194
},
{
"id": "mp-1791",
"created_at": "2022-09-04T14:47:28.314072Z",
"structure_string": "Al20 Rh8\n1.0\n3.975580 -6.885907 0.000000\n3.975580 6.885907 0.000000\n0.000000 0.000000 7.904248\nAl Rh\n20 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.471191 0.942381 0.250000 Al\n0.528809 0.471191 0.750000 Al\n0.942381 0.471191 0.750000 Al\n0.057619 0.528809 0.250000 Al\n0.471191 0.528809 0.250000 Al\n0.528809 0.057619 0.750000 Al\n0.192812 0.385623 0.941997 Al\n0.807188 0.192812 0.441997 Al\n0.385623 0.192812 0.441997 Al\n0.614377 0.807188 0.941997 Al\n0.192812 0.807188 0.941997 Al\n0.807188 0.614377 0.058003 Al\n0.807188 0.192812 0.058003 Al\n0.807188 0.614377 0.441997 Al\n0.385623 0.192812 0.058003 Al\n0.614377 0.807188 0.558003 Al\n0.192812 0.385623 0.558003 Al\n0.192812 0.807188 0.558003 Al\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n0.129750 0.259501 0.250000 Rh\n0.870250 0.129750 0.750000 Rh\n0.259501 0.129750 0.750000 Rh\n0.740499 0.870250 0.250000 Rh\n0.129750 0.870250 0.250000 Rh\n0.870250 0.740499 0.750000 Rh\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Al",
"Rh"
],
"chemical_system": "Al-Rh",
"density": 5.229411844362892,
"density_atomic": 0.06470023046476443,
"volume": 432.76507361513535,
"volume_molar": 9.307757819007525,
"formula_full": "Al20 Rh8",
"formula_reduced": "Al5Rh2",
"formula_anonymous": "A2B5",
"energy": -154.57431245,
"energy_per_atom": -5.520511158928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.57431245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.746000Z",
"spacegroup": 194
},
{
"id": "mp-27409",
"created_at": "2022-09-04T14:47:28.196452Z",
"structure_string": "Rb2 Ni2 Br6\n1.0\n3.720917 -6.444817 0.000000\n3.720917 6.444817 0.000000\n0.000000 0.000000 6.281233\nRb Ni Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.686341 0.843170 0.250000 Br\n0.843170 0.156830 0.750000 Br\n0.156830 0.843170 0.250000 Br\n0.313659 0.156830 0.750000 Br\n0.843170 0.686341 0.750000 Br\n0.156830 0.313659 0.250000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Ni",
"Br"
],
"chemical_system": "Br-Ni-Rb",
"density": 4.231861191743006,
"density_atomic": 0.03319437744320879,
"volume": 301.25583819454613,
"volume_molar": 18.14205062379341,
"formula_full": "Rb2 Ni2 Br6",
"formula_reduced": "RbNiBr3",
"formula_anonymous": "ABC3",
"energy": -36.00229622,
"energy_per_atom": -3.6002296219999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.79829622,
"band_gap": 0.4723000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.903000Z",
"spacegroup": 194
},
{
"id": "mp-35143",
"created_at": "2022-09-04T14:47:28.305040Z",
"structure_string": "Ba2 Nb2 S6\n1.0\n3.476144 -6.020859 0.000000\n3.476144 6.020859 0.000000\n0.000000 0.000000 5.749034\nBa Nb S\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.829226 0.170774 0.750000 S\n0.658452 0.829226 0.250000 S\n0.170774 0.341548 0.250000 S\n0.829226 0.658452 0.750000 S\n0.341548 0.170774 0.750000 S\n0.170774 0.829226 0.250000 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"S"
],
"chemical_system": "Ba-Nb-S",
"density": 4.504907878231205,
"density_atomic": 0.04155458138002052,
"volume": 240.64735266008498,
"volume_molar": 14.492122312403922,
"formula_full": "Ba2 Nb2 S6",
"formula_reduced": "BaNbS3",
"formula_anonymous": "ABC3",
"energy": -66.33025909,
"energy_per_atom": -6.633025909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.31225909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.654000Z",
"spacegroup": 194
},
{
"id": "mp-1393040",
"created_at": "2022-09-04T14:47:28.390053Z",
"structure_string": "V2 O4\n1.0\n1.484325 -2.570927 0.000000\n1.484325 2.570927 0.000000\n0.000000 0.000000 10.380649\nV O\n2 4\ndirect\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.333333 0.666667 0.591243 O\n0.333333 0.666667 0.908757 O\n0.666667 0.333333 0.408757 O\n0.666667 0.333333 0.091243 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.476733845266723,
"density_atomic": 0.07573175142296729,
"volume": 79.22700699855162,
"volume_molar": 7.951936468979716,
"formula_full": "V2 O4",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -51.241801030000005,
"energy_per_atom": -8.540300171666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.09380103,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.04224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.230000Z",
"spacegroup": 194
},
{
"id": "mp-643276",
"created_at": "2022-09-04T14:47:28.386653Z",
"structure_string": "Li2 Mg4 H14 Ru2\n1.0\n2.348151 -4.067116 0.000000\n2.348151 4.067116 0.000000\n0.000000 0.000000 10.699426\nLi Mg H Ru\n2 4 14 2\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.424918 Mg\n0.666667 0.333333 0.575082 Mg\n0.666667 0.333333 0.924918 Mg\n0.333333 0.666667 0.075082 Mg\n0.166075 0.833925 0.904321 H\n0.166075 0.332151 0.904321 H\n0.667849 0.833925 0.904321 H\n0.833925 0.166075 0.095679 H\n0.833925 0.667849 0.095679 H\n0.332151 0.166075 0.095679 H\n0.833925 0.166075 0.404321 H\n0.833925 0.667849 0.404321 H\n0.332151 0.166075 0.404321 H\n0.166075 0.833925 0.595679 H\n0.166075 0.332151 0.595679 H\n0.667849 0.833925 0.595679 H\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mg",
"H",
"Ru"
],
"chemical_system": "H-Li-Mg-Ru",
"density": 2.659883280277225,
"density_atomic": 0.10765138590376874,
"volume": 204.36336992136955,
"volume_molar": 5.594113544792899,
"formula_full": "Li2 Mg4 H14 Ru2",
"formula_reduced": "LiMg2H7Ru",
"formula_anonymous": "ABC2D7",
"energy": -86.3319058,
"energy_per_atom": -3.9241775363636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.8259058,
"band_gap": 3.151,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.523000Z",
"spacegroup": 194
},
{
"id": "mp-975341",
"created_at": "2022-09-04T14:47:28.397850Z",
"structure_string": "La6 Mg2\n1.0\n3.666200 -6.350044 0.000000\n3.666200 6.350044 0.000000\n0.000000 0.000000 5.749830\nLa Mg\n6 2\ndirect\n0.175380 0.350761 0.250000 La\n0.175380 0.824620 0.250000 La\n0.649239 0.824620 0.250000 La\n0.350761 0.175380 0.750000 La\n0.824620 0.175380 0.750000 La\n0.824620 0.649239 0.750000 La\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.470926481387438,
"density_atomic": 0.029882167734135486,
"volume": 267.7181947165536,
"volume_molar": 20.15295815745218,
"formula_full": "La6 Mg2",
"formula_reduced": "La3Mg",
"formula_anonymous": "AB3",
"energy": -32.85388396,
"energy_per_atom": -4.106735495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.85388396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0123832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.009000Z",
"spacegroup": 194
},
{
"id": "mp-1187397",
"created_at": "2022-09-04T14:47:28.491686Z",
"structure_string": "Tc6 Sn2\n1.0\n2.826679 -4.895951 0.000000\n2.826679 4.895951 0.000000\n0.000000 0.000000 4.603136\nTc Sn\n6 2\ndirect\n0.164919 0.329839 0.250000 Tc\n0.670161 0.835081 0.250000 Tc\n0.164919 0.835081 0.250000 Tc\n0.835081 0.670161 0.750000 Tc\n0.329839 0.164919 0.750000 Tc\n0.835081 0.164919 0.750000 Tc\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tc",
"Sn"
],
"chemical_system": "Sn-Tc",
"density": 10.757880804033624,
"density_atomic": 0.06279031039090978,
"volume": 127.40819324183765,
"volume_molar": 9.590875920995337,
"formula_full": "Tc6 Sn2",
"formula_reduced": "Tc3Sn",
"formula_anonymous": "AB3",
"energy": -68.35016271,
"energy_per_atom": -8.54377033875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.35016271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5783921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.427000Z",
"spacegroup": 194
}
]
}