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_theoretical&page=12183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12181",
"results": [
{
"id": "mp-1194680",
"created_at": "2022-09-04T14:47:57.831951Z",
"structure_string": "Ta4 Tl4 V8 O32\n1.0\n5.679367 0.000000 0.000000\n0.000000 9.125588 0.000000\n0.000000 0.000000 15.135446\nTa Tl V O\n4 4 8 32\ndirect\n0.250000 0.994695 0.658619 Ta\n0.250000 0.505305 0.158619 Ta\n0.750000 0.005305 0.341381 Ta\n0.750000 0.494695 0.841381 Ta\n0.250000 0.440073 0.605395 Tl\n0.250000 0.059927 0.105395 Tl\n0.750000 0.559927 0.394605 Tl\n0.750000 0.940073 0.894605 Tl\n0.250000 0.244033 0.840146 V\n0.250000 0.255967 0.340146 V\n0.750000 0.755967 0.159854 V\n0.750000 0.744033 0.659854 V\n0.250000 0.816473 0.437768 V\n0.250000 0.683527 0.937768 V\n0.750000 0.183527 0.562232 V\n0.750000 0.316473 0.062232 V\n0.997620 0.348622 0.811547 O\n0.502380 0.151378 0.311547 O\n0.497620 0.651378 0.188453 O\n0.002380 0.848622 0.688453 O\n0.002380 0.651378 0.188453 O\n0.497620 0.848622 0.688453 O\n0.502380 0.348622 0.811547 O\n0.997620 0.151378 0.311547 O\n0.995422 0.858153 0.374239 O\n0.504578 0.641847 0.874239 O\n0.495422 0.141847 0.625761 O\n0.004578 0.358153 0.125761 O\n0.004578 0.141847 0.625761 O\n0.495422 0.358153 0.125761 O\n0.504578 0.858153 0.374239 O\n0.995422 0.641847 0.874239 O\n0.250000 0.074765 0.780663 O\n0.250000 0.425235 0.280663 O\n0.750000 0.925235 0.219337 O\n0.750000 0.574765 0.719337 O\n0.250000 0.922107 0.534945 O\n0.250000 0.577893 0.034945 O\n0.750000 0.077893 0.465055 O\n0.750000 0.422107 0.965055 O\n0.250000 0.209986 0.947382 O\n0.250000 0.290014 0.447382 O\n0.750000 0.790014 0.052618 O\n0.750000 0.709986 0.552618 O\n0.250000 0.637343 0.460156 O\n0.250000 0.862657 0.960156 O\n0.750000 0.362657 0.539844 O\n0.750000 0.137343 0.039844 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ta",
"Tl",
"V",
"O"
],
"chemical_system": "O-Ta-Tl-V",
"density": 5.209259869452773,
"density_atomic": 0.061190672093013154,
"volume": 784.4332862864684,
"volume_molar": 9.841599305930188,
"formula_full": "Ta4 Tl4 V8 O32",
"formula_reduced": "TaTlV2O8",
"formula_anonymous": "ABC2D8",
"energy": -409.35241577,
"energy_per_atom": -8.528175328541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.76841577,
"band_gap": 2.7868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0889392,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.968000Z",
"spacegroup": 62
},
{
"id": "mp-568139",
"created_at": "2022-09-04T14:47:44.445590Z",
"structure_string": "Nd1 In1 Au2\n1.0\n0.000000 3.576780 3.576780\n3.576780 0.000000 3.576780\n3.576780 3.576780 0.000000\nNd In Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"In",
"Au"
],
"chemical_system": "Au-In-Nd",
"density": 11.848163371370168,
"density_atomic": 0.04370723270572855,
"volume": 91.5180337984595,
"volume_molar": 13.778362040319013,
"formula_full": "Nd1 In1 Au2",
"formula_reduced": "NdInAu2",
"formula_anonymous": "ABC2",
"energy": -16.80638923,
"energy_per_atom": -4.2015973075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.80638923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.695000Z",
"spacegroup": 225
},
{
"id": "mp-642822",
"created_at": "2022-09-04T14:47:44.591013Z",
"structure_string": "Ca2 C4\n1.0\n-3.930766 0.000000 0.000000\n1.956698 3.454128 0.000000\n-0.579049 -1.336498 -7.305976\nCa C\n2 4\ndirect\n0.770671 0.964343 0.245856 Ca\n0.229329 0.035657 0.754144 Ca\n0.870565 0.430447 0.937637 C\n0.129435 0.569553 0.062363 C\n0.554362 0.635923 0.569365 C\n0.445638 0.364077 0.430635 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"C"
],
"chemical_system": "C-Ca",
"density": 2.1460468470057066,
"density_atomic": 0.060486351797468016,
"volume": 99.19593134150905,
"volume_molar": 9.956197689297719,
"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy": -40.77851616,
"energy_per_atom": -6.796419360000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.77851616,
"band_gap": 2.5547,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.216000Z",
"spacegroup": 2
},
{
"id": "mp-1019519",
"created_at": "2022-09-04T14:47:58.873150Z",
"structure_string": "Ba4 Na2 O2\n1.0\n3.336190 -7.783747 0.000000\n3.336190 7.783747 0.000000\n0.000000 0.000000 6.977877\nBa Na O\n4 2 2\ndirect\n0.913506 0.086494 0.806325 Ba\n0.086494 0.913506 0.193675 Ba\n0.413506 0.586494 0.193675 Ba\n0.586494 0.413506 0.806325 Ba\n0.750000 0.250000 0.312067 Na\n0.250000 0.750000 0.687933 Na\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Na",
"O"
],
"chemical_system": "Ba-Na-O",
"density": 2.8742340743482444,
"density_atomic": 0.022074821165249347,
"volume": 362.40384192075675,
"volume_molar": 27.280586850144825,
"formula_full": "Ba4 Na2 O2",
"formula_reduced": "Ba2NaO",
"formula_anonymous": "ABC2",
"energy": -31.84599894,
"energy_per_atom": -3.9807498675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.47199894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.426000Z",
"spacegroup": 67
},
{
"id": "mp-27407",
"created_at": "2022-09-04T14:47:45.642994Z",
"structure_string": "Ca12 Be17 O29\n1.0\n0.000000 7.043787 7.043787\n7.043787 0.000000 7.043787\n7.043787 7.043787 0.000000\nCa Be O\n12 17 29\ndirect\n0.293366 0.706634 0.293366 Ca\n0.706634 0.293366 0.706634 Ca\n0.706634 0.706634 0.293366 Ca\n0.293366 0.706634 0.706634 Ca\n0.706634 0.293366 0.293366 Ca\n0.293366 0.293366 0.706634 Ca\n0.495893 0.004107 0.495893 Ca\n0.004107 0.495893 0.004107 Ca\n0.004107 0.004107 0.495893 Ca\n0.495893 0.004107 0.004107 Ca\n0.004107 0.495893 0.495893 Ca\n0.495893 0.495893 0.004107 Ca\n0.842571 0.842571 0.472287 Be\n0.158741 0.158741 0.158741 Be\n0.523777 0.158741 0.158741 Be\n0.158741 0.158741 0.523777 Be\n0.158741 0.523777 0.158741 Be\n0.842571 0.842571 0.842571 Be\n0.472287 0.842571 0.842571 Be\n0.842571 0.472287 0.842571 Be\n0.674108 0.674108 0.674108 Be\n0.977675 0.674108 0.674108 Be\n0.674108 0.674108 0.977675 Be\n0.674108 0.977675 0.674108 Be\n0.500000 0.500000 0.500000 Be\n0.362196 0.913413 0.362196 Be\n0.362196 0.362196 0.913413 Be\n0.913413 0.362196 0.362196 Be\n0.362196 0.362196 0.362196 Be\n0.979509 0.249224 0.249224 O\n0.522043 0.249224 0.249224 O\n0.979509 0.522043 0.249224 O\n0.249224 0.522043 0.249224 O\n0.522043 0.249224 0.979509 O\n0.430887 0.430887 0.430887 O\n0.249224 0.249224 0.979509 O\n0.249224 0.979509 0.522043 O\n0.750000 0.750000 0.750000 O\n0.430887 0.707338 0.430887 O\n0.430887 0.430887 0.707338 O\n0.707338 0.430887 0.430887 O\n0.750782 0.476376 0.022059 O\n0.750782 0.750782 0.476376 O\n0.476376 0.022059 0.750782 O\n0.750782 0.022059 0.750782 O\n0.022059 0.750782 0.476376 O\n0.022059 0.750782 0.750782 O\n0.476376 0.750782 0.750782 O\n0.022059 0.476376 0.750782 O\n0.750782 0.476376 0.750782 O\n0.476376 0.750782 0.022059 O\n0.750782 0.750782 0.022059 O\n0.750782 0.022059 0.476376 O\n0.249224 0.522043 0.979509 O\n0.249224 0.249224 0.522043 O\n0.522043 0.979509 0.249224 O\n0.249224 0.979509 0.249224 O\n0.979509 0.249224 0.522043 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ca",
"Be",
"O"
],
"chemical_system": "Be-Ca-O",
"density": 2.608870434415032,
"density_atomic": 0.08298113177493732,
"volume": 698.9540725632481,
"volume_molar": 7.2572410512950585,
"formula_full": "Ca12 Be17 O29",
"formula_reduced": "Ca12Be17O29",
"formula_anonymous": "A12B17C29",
"energy": -415.61001814,
"energy_per_atom": -7.165689967931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.68701814,
"band_gap": 3.6699,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.179000Z",
"spacegroup": 216
},
{
"id": "mp-5069",
"created_at": "2022-09-04T14:47:45.908892Z",
"structure_string": "La1 Mn2 Si2\n1.0\n-2.008766 2.008766 5.299100\n2.008766 -2.008766 5.299100\n2.008766 2.008766 -5.299100\nLa Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.628888 0.628888 0.000000 Si\n0.371112 0.371112 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Mn",
"Si"
],
"chemical_system": "La-Mn-Si",
"density": 5.920529868919348,
"density_atomic": 0.05845870626030819,
"volume": 85.53045935939329,
"volume_molar": 10.301529310594516,
"formula_full": "La1 Mn2 Si2",
"formula_reduced": "La(MnSi)2",
"formula_anonymous": "AB2C2",
"energy": -36.70528078,
"energy_per_atom": -7.3410561560000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.84728078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5085973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.875000Z",
"spacegroup": 139
},
{
"id": "mp-5919",
"created_at": "2022-09-04T14:47:57.722839Z",
"structure_string": "Sm2 Ti2 Ge2\n1.0\n4.108209 0.000000 0.000000\n0.000000 4.108209 0.000000\n0.000000 0.000000 7.866223\nSm Ti Ge\n2 2 2\ndirect\n0.000000 0.500000 0.344574 Sm\n0.500000 0.000000 0.655426 Sm\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.232832 Ge\n0.000000 0.500000 0.767168 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Ti",
"Ge"
],
"chemical_system": "Ge-Sm-Ti",
"density": 6.775851468934041,
"density_atomic": 0.045193912136445136,
"volume": 132.7612440783036,
"volume_molar": 13.32511498853768,
"formula_full": "Sm2 Ti2 Ge2",
"formula_reduced": "SmTiGe",
"formula_anonymous": "ABC",
"energy": -38.38659158,
"energy_per_atom": -6.3977652633333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.38659158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8090695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.930000Z",
"spacegroup": 129
},
{
"id": "mp-11463",
"created_at": "2022-09-04T14:47:38.319134Z",
"structure_string": "La1 Hg2\n1.0\n2.556646 -4.428241 0.000000\n2.556646 4.428241 0.000000\n0.000000 0.000000 3.596537\nLa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.500000 Hg\n0.333333 0.666667 0.500000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"La",
"Hg"
],
"chemical_system": "Hg-La",
"density": 11.012735675810227,
"density_atomic": 0.03683874947533125,
"volume": 81.43598908016473,
"volume_molar": 16.347299639019166,
"formula_full": "La1 Hg2",
"formula_reduced": "LaHg2",
"formula_anonymous": "AB2",
"energy": -6.987509449999999,
"energy_per_atom": -2.3291698166666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.987509449999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1994682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.504000Z",
"spacegroup": 191
},
{
"id": "mp-13871",
"created_at": "2022-09-04T14:47:38.359392Z",
"structure_string": "P4 Pt10\n1.0\n2.724624 5.481664 0.000000\n-2.724624 5.481664 0.000000\n0.000000 1.239522 7.423768\nP Pt\n4 10\ndirect\n0.753290 0.564581 0.224436 P\n0.435419 0.246710 0.275564 P\n0.246710 0.435419 0.775564 P\n0.564581 0.753290 0.724436 P\n0.607388 0.155170 0.967409 Pt\n0.844830 0.392612 0.532591 Pt\n0.629583 0.081441 0.594822 Pt\n0.918559 0.370417 0.905178 Pt\n0.370417 0.918559 0.405178 Pt\n0.081441 0.629583 0.094822 Pt\n0.155170 0.607388 0.467409 Pt\n0.392612 0.844830 0.032591 Pt\n0.111541 0.888459 0.750000 Pt\n0.888459 0.111541 0.250000 Pt\n",
"nsites": 14,
"nelements": 2,
"elements": [
"P",
"Pt"
],
"chemical_system": "P-Pt",
"density": 15.535969655398434,
"density_atomic": 0.06313274300860149,
"volume": 221.75497741469238,
"volume_molar": 9.538854915870703,
"formula_full": "P4 Pt10",
"formula_reduced": "P2Pt5",
"formula_anonymous": "A2B5",
"energy": -87.64293724,
"energy_per_atom": -6.260209802857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.64293724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.472000Z",
"spacegroup": 15
},
{
"id": "mp-1104196",
"created_at": "2022-09-04T14:47:57.734197Z",
"structure_string": "Yb2 In4 S8\n1.0\n3.288293 -5.102560 0.000000\n3.288293 5.102560 0.000000\n0.000000 0.000000 10.207387\nYb In S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Yb\n0.500000 0.500000 0.250000 Yb\n0.781724 0.222409 0.500000 In\n0.218276 0.777591 0.500000 In\n0.777591 0.218276 0.000000 In\n0.222409 0.781724 0.000000 In\n0.357476 0.221145 0.500000 S\n0.642524 0.778855 0.500000 S\n0.778855 0.642524 0.000000 S\n0.221145 0.357476 0.000000 S\n0.500000 0.000000 0.815772 S\n0.000000 0.500000 0.684228 S\n0.500000 0.000000 0.184228 S\n0.000000 0.500000 0.315772 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"In",
"S"
],
"chemical_system": "In-S-Yb",
"density": 5.147757287435806,
"density_atomic": 0.04087190037175314,
"volume": 342.53362022959664,
"volume_molar": 14.734183400392961,
"formula_full": "Yb2 In4 S8",
"formula_reduced": "Yb(InS2)2",
"formula_anonymous": "AB2C4",
"energy": -65.15442816,
"energy_per_atom": -4.653887725714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.13042816000001,
"band_gap": 1.9965000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010605,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.759000Z",
"spacegroup": 66
},
{
"id": "mp-1188728",
"created_at": "2022-09-04T14:47:38.488317Z",
"structure_string": "Cd6 I12\n1.0\n-2.169764 -3.758142 0.000000\n2.169764 -3.758142 0.000000\n0.000000 -2.505428 44.127219\nCd I\n6 12\ndirect\n0.930560 0.930560 0.208320 Cd\n0.763895 0.763895 0.708314 Cd\n0.374994 0.374994 0.875019 Cd\n0.319455 0.319455 0.041635 Cd\n0.208329 0.208329 0.375012 Cd\n0.152781 0.152781 0.541657 Cd\n0.999130 0.999130 0.002610 I\n0.888005 0.888005 0.335986 I\n0.832466 0.832466 0.502603 I\n0.695308 0.695308 0.914077 I\n0.639760 0.639760 0.080720 I\n0.584208 0.584208 0.247377 I\n0.528636 0.528636 0.414091 I\n0.473097 0.473097 0.580709 I\n0.417541 0.417541 0.747378 I\n0.276911 0.276911 0.169268 I\n0.110253 0.110253 0.669240 I\n0.054672 0.054672 0.835983 I\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.070141690015633,
"density_atomic": 0.025012106337767966,
"volume": 719.6515062316134,
"volume_molar": 24.07690371484885,
"formula_full": "Cd6 I12",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -38.78371725,
"energy_per_atom": -2.1546509583333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.23571725,
"band_gap": 2.3874,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.812000Z",
"spacegroup": 160
},
{
"id": "mp-10233",
"created_at": "2022-09-04T14:47:44.778163Z",
"structure_string": "Ca8 B4 N8 F4\n1.0\n3.678433 0.000000 0.000000\n0.000000 9.241387 0.000000\n0.000000 0.000000 10.029988\nCa B N F\n8 4 8 4\ndirect\n0.250000 0.676496 0.025590 Ca\n0.750000 0.823504 0.525590 Ca\n0.250000 0.176496 0.474410 Ca\n0.750000 0.323504 0.974410 Ca\n0.250000 0.527124 0.656271 Ca\n0.750000 0.472876 0.343729 Ca\n0.250000 0.027124 0.843729 Ca\n0.750000 0.972876 0.156271 Ca\n0.250000 0.735311 0.323499 B\n0.750000 0.264689 0.676501 B\n0.250000 0.235311 0.176501 B\n0.750000 0.764689 0.823499 B\n0.250000 0.653550 0.435634 N\n0.750000 0.346450 0.564366 N\n0.250000 0.153550 0.064366 N\n0.750000 0.179179 0.783347 N\n0.250000 0.320821 0.283347 N\n0.750000 0.679179 0.716653 N\n0.250000 0.820821 0.216653 N\n0.750000 0.846450 0.935634 N\n0.750000 0.540690 0.105516 F\n0.750000 0.040690 0.394484 F\n0.250000 0.459310 0.894484 F\n0.250000 0.959310 0.605516 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"B",
"N",
"F"
],
"chemical_system": "B-Ca-F-N",
"density": 2.687949105707024,
"density_atomic": 0.07038997657813183,
"volume": 340.9576358270322,
"volume_molar": 8.55539531728003,
"formula_full": "Ca8 B4 N8 F4",
"formula_reduced": "Ca2BN2F",
"formula_anonymous": "ABC2D2",
"energy": -167.03367233,
"energy_per_atom": -6.959736347083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.29767233,
"band_gap": 2.9265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.901000Z",
"spacegroup": 62
}
]
}