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=10182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10180",
"results": [
{
"id": "mp-1093952",
"created_at": "2022-09-04T14:45:27.498713Z",
"structure_string": "Ti2 Ni1 Os1\n1.0\n-4.495204 5.418182 7.651234\n4.495204 -5.418182 7.651234\n4.495204 5.418182 -7.651234\nTi Ni Os\n2 1 1\ndirect\n0.000000 0.254741 0.254741 Ti\n0.000000 0.745259 0.745259 Ti\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"Os"
],
"chemical_system": "Ni-Os-Ti",
"density": 0.767789616741715,
"density_atomic": 0.005366183517525433,
"volume": 745.4087224069749,
"volume_molar": 112.22390625166423,
"formula_full": "Ti2 Ni1 Os1",
"formula_reduced": "Ti2NiOs",
"formula_anonymous": "ABC2",
"energy": -20.58867817,
"energy_per_atom": -5.1471695425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.58867817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.005000Z",
"spacegroup": 71
},
{
"id": "mp-1374093",
"created_at": "2022-09-04T14:45:11.508286Z",
"structure_string": "Ti4 Zn4 O10\n1.0\n3.537957 0.000000 0.000000\n0.000000 5.445356 0.000000\n0.000000 0.000000 11.035616\nTi Zn O\n4 4 10\ndirect\n0.000000 0.280924 0.137810 Ti\n0.000000 0.719076 0.862190 Ti\n0.000000 0.219076 0.637810 Ti\n0.000000 0.780924 0.362190 Ti\n0.500000 0.272848 0.395163 Zn\n0.500000 0.727152 0.604837 Zn\n0.500000 0.772848 0.104837 Zn\n0.500000 0.227152 0.895163 Zn\n0.000000 0.500000 0.000000 O\n0.000000 0.094409 0.795953 O\n0.000000 0.594409 0.704047 O\n0.000000 0.405591 0.295953 O\n0.500000 0.327502 0.586347 O\n0.500000 0.672498 0.413653 O\n0.000000 0.905591 0.204047 O\n0.500000 0.172498 0.086347 O\n0.000000 0.000000 0.500000 O\n0.500000 0.827502 0.913653 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.788545172390115,
"density_atomic": 0.08466367127717121,
"volume": 212.60594690102386,
"volume_molar": 7.113016325839176,
"formula_full": "Ti4 Zn4 O10",
"formula_reduced": "Ti2Zn2O5",
"formula_anonymous": "A2B2C5",
"energy": -129.06616897,
"energy_per_atom": -7.170342720555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.19616897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0766597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.834000Z",
"spacegroup": 55
},
{
"id": "mp-850531",
"created_at": "2022-09-04T14:45:11.474382Z",
"structure_string": "Mn3 Nb2 Co3 O16\n1.0\n2.886919 4.981866 0.000000\n-2.886919 4.981866 0.000000\n0.000000 0.163114 9.324520\nMn Nb Co O\n3 2 3 16\ndirect\n0.170306 0.170306 0.214756 Mn\n0.336036 0.836017 0.715648 Mn\n0.836017 0.336036 0.715648 Mn\n0.341821 0.341821 0.496837 Nb\n0.675322 0.675322 0.998955 Nb\n0.168104 0.666223 0.215106 Co\n0.666223 0.168104 0.215106 Co\n0.832840 0.832840 0.713240 Co\n0.162913 0.675354 0.599484 O\n0.482250 0.482250 0.329139 O\n0.340005 0.340005 0.112455 O\n0.996357 0.996357 0.309215 O\n0.000095 0.000095 0.813940 O\n0.675354 0.162913 0.599484 O\n0.035115 0.487254 0.330858 O\n0.487254 0.035115 0.330858 O\n0.838606 0.838606 0.102418 O\n0.167168 0.167168 0.597441 O\n0.517031 0.965995 0.831918 O\n0.965995 0.517031 0.831918 O\n0.668762 0.668762 0.608941 O\n0.330351 0.838529 0.099995 O\n0.517981 0.517981 0.832984 O\n0.838529 0.330351 0.099995 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Mn-Nb-O",
"density": 4.8501916678127275,
"density_atomic": 0.08948044197354925,
"volume": 268.21503638856063,
"volume_molar": 6.7301195961684765,
"formula_full": "Mn3 Nb2 Co3 O16",
"formula_reduced": "Mn3Nb2Co3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -193.52242767,
"energy_per_atom": -8.063434486250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.61242767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.373000Z",
"spacegroup": 8
},
{
"id": "mp-26610",
"created_at": "2022-09-04T14:45:24.317011Z",
"structure_string": "Cr4 P6 O24\n1.0\n7.723805 -4.204770 0.000000\n7.723805 4.204770 0.000000\n5.434766 0.000000 6.913795\nCr P O\n4 6 24\ndirect\n0.858629 0.858629 0.858629 Cr\n0.644303 0.644303 0.644303 Cr\n0.355697 0.355697 0.355697 Cr\n0.141371 0.141371 0.141371 Cr\n0.030607 0.465831 0.751918 P\n0.465831 0.751918 0.030607 P\n0.534169 0.248082 0.969393 P\n0.969393 0.534169 0.248082 P\n0.751918 0.030607 0.465831 P\n0.248082 0.969393 0.534169 P\n0.268279 0.903642 0.096304 O\n0.765550 0.838413 0.486708 O\n0.486708 0.765550 0.838413 O\n0.838413 0.486708 0.765550 O\n0.234450 0.161587 0.513292 O\n0.513292 0.234450 0.161587 O\n0.161587 0.513292 0.234450 O\n0.549871 0.187635 0.474309 O\n0.903642 0.096304 0.268279 O\n0.797212 0.004101 0.626588 O\n0.096304 0.268279 0.903642 O\n0.187635 0.474309 0.549871 O\n0.474309 0.549871 0.187635 O\n0.373412 0.202788 0.995899 O\n0.096358 0.903696 0.731721 O\n0.995899 0.373412 0.202788 O\n0.004101 0.626588 0.797212 O\n0.450129 0.812365 0.525691 O\n0.626588 0.797212 0.004101 O\n0.525691 0.450129 0.812365 O\n0.812365 0.525691 0.450129 O\n0.903696 0.731721 0.096358 O\n0.202788 0.995899 0.373412 O\n0.731721 0.096358 0.903696 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.8761002269051854,
"density_atomic": 0.07571098169616632,
"volume": 449.0762005496703,
"volume_molar": 7.954117916694424,
"formula_full": "Cr4 P6 O24",
"formula_reduced": "Cr2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -268.54996645,
"energy_per_atom": -7.898528425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.06596645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.465000Z",
"spacegroup": 148
},
{
"id": "mp-852714",
"created_at": "2022-09-04T14:45:24.322557Z",
"structure_string": "Ge8 As8 O28\n1.0\n13.072899 0.000000 0.000000\n-0.766380 7.173301 0.000000\n-0.089506 -0.536972 7.262253\nGe As O\n8 8 28\ndirect\n0.916133 0.120795 0.932300 Ge\n0.509060 0.191197 0.311745 Ge\n0.129389 0.381030 0.662075 Ge\n0.654299 0.405628 0.263395 Ge\n0.345701 0.594372 0.736605 Ge\n0.870611 0.618970 0.337925 Ge\n0.490940 0.808803 0.688255 Ge\n0.083867 0.879205 0.067700 Ge\n0.312805 0.026912 0.840021 As\n0.074591 0.161556 0.398275 As\n0.734228 0.344755 0.835553 As\n0.263962 0.335835 0.075070 As\n0.736038 0.664165 0.924930 As\n0.265772 0.655245 0.164447 As\n0.925409 0.838444 0.601725 As\n0.687195 0.973088 0.159979 As\n0.268741 0.969120 0.054200 O\n0.072979 0.055973 0.778540 O\n0.685415 0.098149 0.305146 O\n0.325074 0.140946 0.424823 O\n0.838447 0.217402 0.794853 O\n0.039670 0.171362 0.143937 O\n0.428786 0.227457 0.087506 O\n0.622260 0.307859 0.417570 O\n0.286409 0.325075 0.821908 O\n0.089949 0.302073 0.446840 O\n0.803878 0.367378 0.086395 O\n0.927837 0.419428 0.770530 O\n0.437241 0.437527 0.155702 O\n0.242223 0.489948 0.590083 O\n0.757777 0.510052 0.409917 O\n0.562759 0.562473 0.844298 O\n0.072163 0.580572 0.229470 O\n0.196122 0.632622 0.913605 O\n0.910051 0.697927 0.553160 O\n0.713591 0.674925 0.178092 O\n0.377740 0.692141 0.582430 O\n0.571214 0.772543 0.912494 O\n0.960330 0.828638 0.856063 O\n0.161553 0.782598 0.205147 O\n0.674926 0.859054 0.575177 O\n0.314585 0.901851 0.694854 O\n0.927021 0.944027 0.221460 O\n0.731259 0.030880 0.945800 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ge",
"As",
"O"
],
"chemical_system": "As-Ge-O",
"density": 3.970709589081568,
"density_atomic": 0.06460860160757406,
"volume": 681.0238715156138,
"volume_molar": 9.320958216334502,
"formula_full": "Ge8 As8 O28",
"formula_reduced": "Ge2As2O7",
"formula_anonymous": "A2B2C7",
"energy": -145.85676489000002,
"energy_per_atom": -3.3149264747727276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.83676489,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8018279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.524000Z",
"spacegroup": 2
},
{
"id": "mp-975872",
"created_at": "2022-09-04T14:45:24.327530Z",
"structure_string": "K6 Pr2\n1.0\n4.341766 -7.520159 0.000000\n4.341766 7.520159 0.000000\n0.000000 0.000000 7.176730\nK Pr\n6 2\ndirect\n0.170814 0.341629 0.250000 K\n0.658371 0.829186 0.250000 K\n0.170814 0.829186 0.250000 K\n0.829186 0.658371 0.750000 K\n0.341629 0.170814 0.750000 K\n0.829186 0.170814 0.750000 K\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Pr"
],
"chemical_system": "K-Pr",
"density": 1.829740834419546,
"density_atomic": 0.01707025257961593,
"volume": 468.65153064888017,
"volume_molar": 35.27856856196263,
"formula_full": "K6 Pr2",
"formula_reduced": "K3Pr",
"formula_anonymous": "AB3",
"energy": -12.00198235,
"energy_per_atom": -1.50024779375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.00198235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3488398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.235000Z",
"spacegroup": 194
},
{
"id": "mp-1022554",
"created_at": "2022-09-04T14:45:12.054010Z",
"structure_string": "Rb1 Mg6 Zr1\n1.0\n3.421908 -5.828101 0.000000\n3.421908 5.828101 0.000000\n0.000000 0.000000 5.250080\nRb Mg Zr\n1 6 1\ndirect\n0.585783 0.414217 0.500000 Rb\n0.938769 0.598504 0.000000 Mg\n0.401496 0.061231 0.000000 Mg\n0.400944 0.599056 0.000000 Mg\n0.605305 0.923522 0.500000 Mg\n0.076478 0.394695 0.500000 Mg\n0.075284 0.924716 0.500000 Mg\n0.915940 0.084060 0.000000 Zr\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Zr"
],
"chemical_system": "Mg-Rb-Zr",
"density": 2.5575071530125104,
"density_atomic": 0.038203105837734216,
"volume": 209.40705800150388,
"volume_molar": 15.763484742781761,
"formula_full": "Rb1 Mg6 Zr1",
"formula_reduced": "RbMg6Zr",
"formula_anonymous": "ABC6",
"energy": -17.15383057,
"energy_per_atom": -2.14422882125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.15383057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5582851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.702000Z",
"spacegroup": 38
},
{
"id": "mp-13679",
"created_at": "2022-09-04T14:45:11.979582Z",
"structure_string": "Pd2 F6\n1.0\n4.983794 -2.591981 0.000000\n4.983794 2.591981 0.000000\n3.635751 0.000000 4.282274\nPd F\n2 6\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.107983 0.750000 0.392017 F\n0.392017 0.107983 0.750000 F\n0.250000 0.607983 0.892017 F\n0.607983 0.892017 0.250000 F\n0.892017 0.250000 0.607983 F\n0.750000 0.392017 0.107983 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pd",
"F"
],
"chemical_system": "F-Pd",
"density": 4.905409006533572,
"density_atomic": 0.07230921431422424,
"volume": 110.63596909289453,
"volume_molar": 8.328317237455256,
"formula_full": "Pd2 F6",
"formula_reduced": "PdF3",
"formula_anonymous": "AB3",
"energy": -34.44634873,
"energy_per_atom": -4.30579359125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.67434873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9517668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.674000Z",
"spacegroup": 167
},
{
"id": "mp-1184249",
"created_at": "2022-09-04T14:45:11.912883Z",
"structure_string": "Er1 Tm1 Hg2\n1.0\n0.000000 3.691660 3.691660\n3.691660 0.000000 3.691660\n3.691660 3.691660 0.000000\nEr Tm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Tm",
"Hg"
],
"chemical_system": "Er-Hg-Tm",
"density": 12.168621115154895,
"density_atomic": 0.039752542263310785,
"volume": 100.6224953741326,
"volume_molar": 15.149070769136886,
"formula_full": "Er1 Tm1 Hg2",
"formula_reduced": "ErTmHg2",
"formula_anonymous": "ABC2",
"energy": -11.56072085,
"energy_per_atom": -2.8901802125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.56072085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.693000Z",
"spacegroup": 225
},
{
"id": "mp-1183674",
"created_at": "2022-09-04T14:45:11.811280Z",
"structure_string": "Cd1 In3\n1.0\n0.000000 3.781097 3.781097\n3.781097 0.000000 3.781097\n3.781097 3.781097 0.000000\nCd In\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"In"
],
"chemical_system": "Cd-In",
"density": 7.017033237306035,
"density_atomic": 0.03699785440973481,
"volume": 108.1143775447564,
"volume_molar": 16.276999993857658,
"formula_full": "Cd1 In3",
"formula_reduced": "CdIn3",
"formula_anonymous": "AB3",
"energy": -8.97072911,
"energy_per_atom": -2.2426822775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.97072911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.343000Z",
"spacegroup": 225
},
{
"id": "mp-568668",
"created_at": "2022-09-04T14:45:24.497507Z",
"structure_string": "Dy2 Fe4 Si2 C2\n1.0\n1.874882 -5.203586 0.000000\n1.874882 5.203586 0.000000\n0.000000 0.000000 6.741008\nDy Fe Si C\n2 4 2 2\ndirect\n0.050028 0.949972 0.250000 Dy\n0.949972 0.050028 0.750000 Dy\n0.334069 0.665931 0.062405 Fe\n0.665931 0.334069 0.562405 Fe\n0.334069 0.665931 0.437595 Fe\n0.665931 0.334069 0.937595 Fe\n0.769866 0.230134 0.250000 Si\n0.230134 0.769866 0.750000 Si\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Dy",
"Fe",
"Si",
"C"
],
"chemical_system": "C-Dy-Fe-Si",
"density": 7.935474323171553,
"density_atomic": 0.0760271106208601,
"volume": 131.53202743517429,
"volume_molar": 7.921043836628014,
"formula_full": "Dy2 Fe4 Si2 C2",
"formula_reduced": "DyFe2SiC",
"formula_anonymous": "ABCD2",
"energy": -77.50767396,
"energy_per_atom": -7.7507673960000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.64967396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0722725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.752000Z",
"spacegroup": 63
},
{
"id": "mp-1206220",
"created_at": "2022-09-04T14:45:11.698719Z",
"structure_string": "K2 Dy2 I6\n1.0\n2.151177 -7.950284 0.000000\n2.151177 7.950284 0.000000\n0.000000 0.000000 11.668159\nK Dy I\n2 2 6\ndirect\n0.246917 0.753083 0.250000 K\n0.753083 0.246917 0.750000 K\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.634928 0.365072 0.055312 I\n0.365072 0.634928 0.944688 I\n0.365072 0.634928 0.555312 I\n0.634928 0.365072 0.444688 I\n0.928787 0.071213 0.250000 I\n0.071213 0.928787 0.750000 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Dy",
"I"
],
"chemical_system": "Dy-I-K",
"density": 4.8455546260110784,
"density_atomic": 0.025055834810699642,
"volume": 399.10863379932886,
"volume_molar": 24.034883712708517,
"formula_full": "K2 Dy2 I6",
"formula_reduced": "KDyI3",
"formula_anonymous": "ABC3",
"energy": -35.13893937,
"energy_per_atom": -3.513893937,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.86493937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8551486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.940000Z",
"spacegroup": 63
}
]
}