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_gap_direct&page=10381",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=10379",
"results": [
{
"id": "mp-1094168",
"created_at": "2022-09-04T14:47:21.803873Z",
"structure_string": "La2 Mg4\n1.0\n1.674959 6.692252 0.000000\n-1.674959 6.692252 0.000000\n0.000000 1.838616 7.484673\nLa Mg\n2 4\ndirect\n0.516735 0.516735 0.203549 La\n0.483265 0.483265 0.796451 La\n0.796594 0.796594 0.143121 Mg\n0.155552 0.155552 0.466863 Mg\n0.844448 0.844448 0.533137 Mg\n0.203406 0.203406 0.856879 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 3.7113926406203483,
"density_atomic": 0.03575789598346371,
"volume": 167.79510748548262,
"volume_molar": 16.841429268615098,
"formula_full": "La2 Mg4",
"formula_reduced": "LaMg2",
"formula_anonymous": "AB2",
"energy": -16.56178441,
"energy_per_atom": -2.760297401666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.56178441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.698000Z",
"spacegroup": 12
},
{
"id": "mp-1185311",
"created_at": "2022-09-04T14:47:21.821030Z",
"structure_string": "Li1 Cr1 O3\n1.0\n3.678979 0.000000 0.000000\n0.000000 3.678979 0.000000\n0.000000 0.000000 3.678979\nLi Cr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.5660568556971444,
"density_atomic": 0.1004125688645032,
"volume": 49.7945631362843,
"volume_molar": 5.997397365788223,
"formula_full": "Li1 Cr1 O3",
"formula_reduced": "LiCrO3",
"formula_anonymous": "ABC3",
"energy": -34.73953147,
"energy_per_atom": -6.947906294000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.67953147,
"band_gap": 0.2107000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0006766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.830000Z",
"spacegroup": 221
},
{
"id": "mp-865981",
"created_at": "2022-09-04T14:47:21.823392Z",
"structure_string": "Tm1 Mg1 Hg2\n1.0\n0.000000 3.570041 3.570041\n3.570041 0.000000 3.570041\n3.570041 3.570041 0.000000\nTm Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg-Tm",
"density": 10.846567584037313,
"density_atomic": 0.043955212535273805,
"volume": 91.00172128140714,
"volume_molar": 13.700629373973035,
"formula_full": "Tm1 Mg1 Hg2",
"formula_reduced": "TmMgHg2",
"formula_anonymous": "ABC2",
"energy": -8.42894882,
"energy_per_atom": -2.107237205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.42894882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.726000Z",
"spacegroup": 225
},
{
"id": "mp-1516385",
"created_at": "2022-09-04T14:47:21.833219Z",
"structure_string": "Ba1 Sr1 Sm1 Se1 O6\n1.0\n0.000000 -4.223461 -4.223461\n4.223461 0.000000 -4.223461\n4.223461 -4.223461 0.000000\nBa Sr Sm Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Se\n0.768480 0.231520 0.231520 O\n0.231520 0.768480 0.768480 O\n0.768480 0.231520 0.768480 O\n0.231520 0.768480 0.231520 O\n0.768480 0.768480 0.231520 O\n0.231520 0.231520 0.768480 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-Sm-Sr",
"density": 6.064350085184889,
"density_atomic": 0.06636888777905645,
"volume": 150.67300861346706,
"volume_molar": 9.073740666029911,
"formula_full": "Ba1 Sr1 Sm1 Se1 O6",
"formula_reduced": "BaSrSmSeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.61473216,
"energy_per_atom": -6.761473216000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.49273216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0171352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.829000Z",
"spacegroup": 216
},
{
"id": "mp-756364",
"created_at": "2022-09-04T14:47:21.836830Z",
"structure_string": "Li6 Mn2 Ni4 O12\n1.0\n-0.000068 -1.508200 2.465242\n11.953964 -4.174045 -2.553931\n3.420512 4.095488 2.503846\nLi Mn Ni O\n6 2 4 12\ndirect\n0.000000 0.666697 0.166663 Li\n0.500000 0.166632 0.166678 Li\n0.999999 0.997902 0.494519 Li\n0.500000 0.497938 0.494572 Li\n0.000001 0.335411 0.838795 Li\n0.500001 0.835406 0.838790 Li\n0.499972 0.166701 0.666634 Mn\n0.000028 0.666651 0.666695 Mn\n0.999973 0.998108 0.004620 Ni\n0.000024 0.335197 0.328684 Ni\n0.499973 0.498116 0.004653 Ni\n0.500030 0.835223 0.328697 Ni\n0.000176 0.512446 0.755573 O\n0.500171 0.012479 0.755477 O\n0.999831 0.820847 0.577871 O\n0.499822 0.320906 0.577750 O\n0.000189 0.833251 0.095774 O\n0.500189 0.333285 0.095798 O\n0.999810 0.500057 0.237490 O\n0.499813 0.000073 0.237603 O\n0.999941 0.164571 0.446687 O\n0.499953 0.664527 0.446624 O\n0.000045 0.168825 0.886588 O\n0.500061 0.668754 0.886771 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.482934202286846,
"density_atomic": 0.11204176985083378,
"volume": 214.20582727274189,
"volume_molar": 5.37490684770291,
"formula_full": "Li6 Mn2 Ni4 O12",
"formula_reduced": "Li3Mn(NiO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -154.69176767,
"energy_per_atom": -6.445490319583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.94776767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0007348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.622000Z",
"spacegroup": 12
},
{
"id": "mp-989542",
"created_at": "2022-09-04T14:47:21.836574Z",
"structure_string": "Ba6 Tl2 N1 Cl1\n1.0\n0.000000 5.864216 5.864216\n5.864216 0.000000 5.864216\n5.864216 5.864216 0.000000\nBa Tl N Cl\n6 2 1 1\ndirect\n0.267570 0.732430 0.732430 Ba\n0.267570 0.732430 0.267570 Ba\n0.732430 0.267570 0.732430 Ba\n0.732430 0.732430 0.267570 Ba\n0.267570 0.267570 0.732430 Ba\n0.732430 0.267570 0.267570 Ba\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"N",
"Cl"
],
"chemical_system": "Ba-Cl-N-Tl",
"density": 5.278870836294444,
"density_atomic": 0.024793630733496823,
"volume": 403.32939162838085,
"volume_molar": 24.289063690312755,
"formula_full": "Ba6 Tl2 N1 Cl1",
"formula_reduced": "Ba6Tl2NCl",
"formula_anonymous": "ABC2D6",
"energy": -33.56847309,
"energy_per_atom": -3.356847309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.95447309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8859519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.771000Z",
"spacegroup": 225
},
{
"id": "mp-1197320",
"created_at": "2022-09-04T14:47:21.807351Z",
"structure_string": "Cs6 Hf4 P10 S36\n1.0\n5.090846 4.832821 0.000000\n-5.090846 4.832821 0.000000\n0.000000 2.826402 34.480024\nCs Hf P S\n6 4 10 36\ndirect\n0.560943 0.847173 0.254301 Cs\n0.847173 0.560943 0.754301 Cs\n0.502752 0.721860 0.068443 Cs\n0.721860 0.502752 0.568443 Cs\n0.219474 0.023731 0.864424 Cs\n0.023731 0.219474 0.364424 Cs\n0.976697 0.153756 0.153827 Hf\n0.153756 0.976697 0.653827 Hf\n0.960884 0.376150 0.964251 Hf\n0.376150 0.960884 0.464251 Hf\n0.851989 0.345096 0.236633 P\n0.345096 0.851989 0.736633 P\n0.062241 0.699299 0.173111 P\n0.699299 0.062241 0.673111 P\n0.941855 0.240199 0.058644 P\n0.240199 0.941855 0.558644 P\n0.423017 0.481063 0.945343 P\n0.481063 0.423017 0.445343 P\n0.753295 0.308918 0.881415 P\n0.308918 0.753295 0.381415 P\n0.707936 0.342493 0.287399 S\n0.342493 0.707936 0.787399 S\n0.046428 0.143258 0.227074 S\n0.143258 0.046428 0.727074 S\n0.698766 0.327708 0.188239 S\n0.327708 0.698766 0.688239 S\n0.014635 0.619704 0.233484 S\n0.619704 0.014635 0.733484 S\n0.265241 0.918239 0.168956 S\n0.918239 0.265241 0.668956 S\n0.816329 0.811319 0.154546 S\n0.811319 0.816329 0.654546 S\n0.164044 0.482856 0.142161 S\n0.482856 0.164044 0.642161 S\n0.728841 0.235591 0.102146 S\n0.235591 0.728841 0.602146 S\n0.162107 0.125790 0.087683 S\n0.125790 0.162107 0.587683 S\n0.011356 0.507535 0.032827 S\n0.507535 0.011356 0.532827 S\n0.863472 0.086174 0.012982 S\n0.086174 0.863472 0.512982 S\n0.222906 0.678524 0.950091 S\n0.678524 0.222906 0.450091 S\n0.289110 0.223515 0.963992 S\n0.223515 0.289110 0.463992 S\n0.652742 0.563600 0.975679 S\n0.563600 0.652742 0.475679 S\n0.498655 0.471520 0.884738 S\n0.471520 0.498655 0.384738 S\n0.755082 0.124070 0.929192 S\n0.124070 0.755082 0.429192 S\n0.979102 0.493081 0.891088 S\n0.493081 0.979102 0.391088 S\n0.740195 0.194529 0.830509 S\n0.194529 0.740195 0.330509 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Cs",
"Hf",
"P",
"S"
],
"chemical_system": "Cs-Hf-P-S",
"density": 2.9121684808235484,
"density_atomic": 0.03300652493298995,
"volume": 1696.6342295558693,
"volume_molar": 18.245303836820707,
"formula_full": "Cs6 Hf4 P10 S36",
"formula_reduced": "Cs3Hf2P5S18",
"formula_anonymous": "A2B3C5D18",
"energy": -311.42767354,
"energy_per_atom": -5.561208456071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.31967354,
"band_gap": 2.1363000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.750000Z",
"spacegroup": 9
},
{
"id": "mp-730189",
"created_at": "2022-09-04T14:47:21.810604Z",
"structure_string": "C2 Br2 N2\n1.0\n5.477869 0.000000 0.000000\n0.000000 5.477869 0.000000\n0.000000 0.000000 5.656647\nC Br N\n2 2 2\ndirect\n0.000000 0.500000 0.424561 C\n0.500000 0.000000 0.575439 C\n0.000000 0.500000 0.742975 Br\n0.500000 0.000000 0.257025 Br\n0.000000 0.500000 0.218205 N\n0.500000 0.000000 0.781795 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"C",
"Br",
"N"
],
"chemical_system": "Br-C-N",
"density": 2.0724327348721916,
"density_atomic": 0.035348328994929505,
"volume": 169.73928246680805,
"volume_molar": 17.036564191941967,
"formula_full": "C2 Br2 N2",
"formula_reduced": "CBrN",
"formula_anonymous": "ABC",
"energy": -37.17404455,
"energy_per_atom": -6.195674091666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.38404455,
"band_gap": 4.9511,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.222000Z",
"spacegroup": 129
},
{
"id": "mp-1443145",
"created_at": "2022-09-04T14:47:21.818373Z",
"structure_string": "Ba2 Y1 Bi3 O8\n1.0\n4.401528 0.000000 0.000000\n0.000000 4.401528 0.000000\n0.000000 0.000000 13.617703\nBa Y Bi O\n2 1 3 8\ndirect\n0.500000 0.500000 0.144820 Ba\n0.500000 0.500000 0.855180 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.345925 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.654075 Bi\n0.000000 0.500000 0.400907 O\n0.500000 0.000000 0.400907 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.179622 O\n0.000000 0.500000 0.599093 O\n0.500000 0.000000 0.599093 O\n0.000000 0.000000 0.820378 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Y",
"density": 7.040002833124703,
"density_atomic": 0.05306610839074123,
"volume": 263.82187095601427,
"volume_molar": 11.348374589026243,
"formula_full": "Ba2 Y1 Bi3 O8",
"formula_reduced": "Ba2YBi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -93.27300822,
"energy_per_atom": -6.662357729999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.77700822,
"band_gap": 0.088,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.914000Z",
"spacegroup": 123
},
{
"id": "mp-763878",
"created_at": "2022-09-04T14:47:21.848989Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n2.024871 4.912412 0.000000\n-2.024871 4.912412 0.000000\n0.000000 0.118022 9.992927\nLi Mn O F\n2 4 4 6\ndirect\n0.863341 0.863341 0.060145 Li\n0.136659 0.136659 0.939855 Li\n0.859604 0.859604 0.442299 Mn\n0.815990 0.815990 0.749380 Mn\n0.184010 0.184010 0.250620 Mn\n0.140396 0.140396 0.557701 Mn\n0.952681 0.952681 0.614168 O\n0.310612 0.310612 0.424582 O\n0.689388 0.689388 0.575418 O\n0.047319 0.047319 0.385832 O\n0.953468 0.953468 0.881378 F\n0.312969 0.312969 0.093845 F\n0.763388 0.763388 0.260823 F\n0.236612 0.236612 0.739177 F\n0.687031 0.687031 0.906155 F\n0.046532 0.046532 0.118622 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.4382150067120825,
"density_atomic": 0.08048318008488928,
"volume": 198.79930170656863,
"volume_molar": 7.4824836116666535,
"formula_full": "Li2 Mn4 O4 F6",
"formula_reduced": "LiMn2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -112.00987691,
"energy_per_atom": -7.000617306875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.81787691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.404000Z",
"spacegroup": 12
},
{
"id": "mp-551886",
"created_at": "2022-09-04T14:47:21.852082Z",
"structure_string": "Na4 C1 O4\n1.0\n4.738546 0.000000 0.000000\n0.000000 4.738546 0.000000\n0.000000 0.000000 4.738546\nNa C O\n4 1 4\ndirect\n0.219098 0.219098 0.780902 Na\n0.219098 0.780902 0.219098 Na\n0.780902 0.780902 0.780902 Na\n0.780902 0.219098 0.219098 Na\n0.500000 0.500000 0.500000 C\n0.322833 0.322833 0.322833 O\n0.677167 0.322833 0.677167 O\n0.322833 0.677167 0.677167 O\n0.677167 0.677167 0.322833 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 2.6214328366981348,
"density_atomic": 0.08458769810219448,
"volume": 106.39845038845561,
"volume_molar": 7.119404943168404,
"formula_full": "Na4 C1 O4",
"formula_reduced": "Na4CO4",
"formula_anonymous": "AB4C4",
"energy": -48.33917552999999,
"energy_per_atom": -5.371019503333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.59117553,
"band_gap": 2.0144,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.715000Z",
"spacegroup": 215
},
{
"id": "mp-558724",
"created_at": "2022-09-04T14:47:21.853123Z",
"structure_string": "La8 Si4 S20\n1.0\n12.697602 0.000000 0.000000\n0.000000 7.656291 0.000000\n0.000000 1.567493 7.785922\nLa Si S\n8 4 20\ndirect\n0.594995 0.739413 0.454756 La\n0.835127 0.336167 0.632896 La\n0.905005 0.739413 0.954756 La\n0.335127 0.663833 0.867104 La\n0.094995 0.260587 0.045244 La\n0.164873 0.663833 0.367104 La\n0.664873 0.336167 0.132896 La\n0.405005 0.260587 0.545244 La\n0.616624 0.829780 0.903748 Si\n0.383376 0.170220 0.096252 Si\n0.116624 0.170220 0.596252 Si\n0.883376 0.829780 0.403748 Si\n0.773436 0.023483 0.449145 S\n0.621328 0.362178 0.496427 S\n0.297524 0.372659 0.194060 S\n0.378672 0.637822 0.503573 S\n0.878672 0.362178 0.996427 S\n0.273436 0.976517 0.050855 S\n0.970069 0.675128 0.611409 S\n0.001177 0.920252 0.217884 S\n0.470069 0.324872 0.888591 S\n0.498823 0.920252 0.717884 S\n0.702476 0.627341 0.805940 S\n0.998823 0.079748 0.782116 S\n0.726564 0.023483 0.949145 S\n0.529931 0.675128 0.111409 S\n0.226564 0.976517 0.550855 S\n0.029931 0.324872 0.388591 S\n0.501177 0.079748 0.282116 S\n0.121328 0.637822 0.003573 S\n0.797524 0.627341 0.305940 S\n0.202476 0.372659 0.694060 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"Si",
"S"
],
"chemical_system": "La-S-Si",
"density": 4.0912040412687825,
"density_atomic": 0.042276574192582406,
"volume": 756.9203657380198,
"volume_molar": 14.24462808307824,
"formula_full": "La8 Si4 S20",
"formula_reduced": "La2SiS5",
"formula_anonymous": "AB2C5",
"energy": -207.02694976,
"energy_per_atom": -6.46959218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.96694976,
"band_gap": 2.3415,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0129192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.037000Z",
"spacegroup": 14
}
]
}