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=10144",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10142",
"results": [
{
"id": "mp-1212927",
"created_at": "2022-09-04T14:47:14.675186Z",
"structure_string": "Er6 Cu22 Si8\n1.0\n-4.202430 -7.278822 0.000000\n-4.202430 7.278822 0.000000\n0.000000 0.000000 -8.594237\nEr Cu Si\n6 22 8\ndirect\n0.802442 0.197558 0.750000 Er\n0.197558 0.802442 0.250000 Er\n0.395115 0.197558 0.750000 Er\n0.604885 0.802442 0.250000 Er\n0.802442 0.604885 0.750000 Er\n0.197558 0.395115 0.250000 Er\n0.846864 0.153136 0.410566 Cu\n0.153136 0.846864 0.589434 Cu\n0.306271 0.153136 0.410566 Cu\n0.153136 0.846864 0.910566 Cu\n0.693729 0.846864 0.589434 Cu\n0.846864 0.153136 0.089434 Cu\n0.846864 0.693729 0.410566 Cu\n0.693729 0.846864 0.910566 Cu\n0.153136 0.306271 0.589434 Cu\n0.306271 0.153136 0.089434 Cu\n0.153136 0.306271 0.910566 Cu\n0.846864 0.693729 0.089434 Cu\n0.435027 0.564973 0.750000 Cu\n0.564973 0.435027 0.250000 Cu\n0.129946 0.564973 0.750000 Cu\n0.870054 0.435027 0.250000 Cu\n0.435027 0.870054 0.750000 Cu\n0.564973 0.129946 0.250000 Cu\n0.666667 0.333333 0.004838 Cu\n0.333333 0.666667 0.995162 Cu\n0.333333 0.666667 0.504838 Cu\n0.666667 0.333333 0.495162 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Er",
"Cu",
"Si"
],
"chemical_system": "Cu-Er-Si",
"density": 8.294424420248257,
"density_atomic": 0.0684705146261937,
"volume": 525.7737611077928,
"volume_molar": 8.795232214738173,
"formula_full": "Er6 Cu22 Si8",
"formula_reduced": "Er3Cu11Si4",
"formula_anonymous": "A3B4C11",
"energy": -172.36320657,
"energy_per_atom": -4.787866849166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.93120657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.304000Z",
"spacegroup": 194
},
{
"id": "mp-1110719",
"created_at": "2022-09-04T14:47:14.687434Z",
"structure_string": "Rb2 Cu1 Sb1 Br6\n1.0\n0.000000 5.487481 5.487481\n5.487481 0.000000 5.487481\n5.487481 5.487481 0.000000\nRb Cu Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.741801 0.258199 0.258199 Br\n0.258199 0.258199 0.741801 Br\n0.258199 0.741801 0.741801 Br\n0.258199 0.741801 0.258199 Br\n0.741801 0.258199 0.741801 Br\n0.741801 0.741801 0.258199 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Cu",
"Sb",
"Br"
],
"chemical_system": "Br-Cu-Rb-Sb",
"density": 4.198871056682045,
"density_atomic": 0.030258745298559115,
"volume": 330.4829695128234,
"volume_molar": 19.902149611890113,
"formula_full": "Rb2 Cu1 Sb1 Br6",
"formula_reduced": "Rb2CuSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.30797104,
"energy_per_atom": -3.3307971039999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.10397104,
"band_gap": 0.4020999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.949000Z",
"spacegroup": 225
},
{
"id": "mp-1111797",
"created_at": "2022-09-04T14:47:14.847696Z",
"structure_string": "Rb2 Al1 Au1 I6\n1.0\n0.000000 5.823612 5.823612\n5.823612 0.000000 5.823612\n5.823612 5.823612 0.000000\nRb Al Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Au\n0.757344 0.242656 0.242656 I\n0.242656 0.242656 0.757344 I\n0.242656 0.757344 0.757344 I\n0.242656 0.757344 0.242656 I\n0.757344 0.242656 0.757344 I\n0.757344 0.757344 0.242656 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Au",
"I"
],
"chemical_system": "Al-Au-I-Rb",
"density": 4.86089550035493,
"density_atomic": 0.025315861296932238,
"volume": 395.00927433236467,
"volume_molar": 23.788014515349555,
"formula_full": "Rb2 Al1 Au1 I6",
"formula_reduced": "Rb2AlAuI6",
"formula_anonymous": "ABC2D6",
"energy": -28.08435218,
"energy_per_atom": -2.808435218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.81035218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.299000Z",
"spacegroup": 225
},
{
"id": "mp-1026560",
"created_at": "2022-09-04T14:47:14.896739Z",
"structure_string": "Sr1 Mg14 B1\n1.0\n6.412149 0.000000 0.000000\n-3.206075 5.553083 -0.000000\n0.000000 0.000000 10.429249\nSr Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.179477 0.839738 0.125000 Mg\n0.156732 0.828366 0.625000 Mg\n0.660262 0.320523 0.125000 Mg\n0.671634 0.343268 0.625000 Mg\n0.660262 0.839738 0.125000 Mg\n0.671634 0.828366 0.625000 Mg\n0.329198 0.170802 0.398446 Mg\n0.329198 0.170802 0.851554 Mg\n0.329198 0.658398 0.398446 Mg\n0.329198 0.658398 0.851554 Mg\n0.841602 0.170802 0.398446 Mg\n0.841602 0.170802 0.851554 Mg\n0.833333 0.666667 0.365830 Mg\n0.833333 0.666667 0.884170 Mg\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"B"
],
"chemical_system": "B-Mg-Sr",
"density": 1.961674357180411,
"density_atomic": 0.04308530542052264,
"volume": 371.35630916007824,
"volume_molar": 13.977249786725428,
"formula_full": "Sr1 Mg14 B1",
"formula_reduced": "SrMg14B",
"formula_anonymous": "ABC14",
"energy": -27.11346947,
"energy_per_atom": -1.694591841875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.11346947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.148000Z",
"spacegroup": 187
},
{
"id": "mp-552588",
"created_at": "2022-09-04T14:47:14.421005Z",
"structure_string": "Li2 Nb2 O6\n1.0\n4.877629 -2.634719 0.000000\n4.877629 2.634719 0.000000\n3.454449 0.000000 4.335872\nLi Nb O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.129630 0.370370 0.750000 O\n0.370370 0.750000 0.129630 O\n0.870370 0.629630 0.250000 O\n0.250000 0.870370 0.629630 O\n0.629630 0.250000 0.870370 O\n0.750000 0.129630 0.370370 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.405933343837936,
"density_atomic": 0.0897326480268765,
"volume": 111.44215867790756,
"volume_molar": 6.711203661566148,
"formula_full": "Li2 Nb2 O6",
"formula_reduced": "LiNbO3",
"formula_anonymous": "ABC3",
"energy": -82.37331804,
"energy_per_atom": -8.237331804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.25131804,
"band_gap": 2.4640000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.996000Z",
"spacegroup": 167
},
{
"id": "mp-569655",
"created_at": "2022-09-04T14:47:14.428575Z",
"structure_string": "B4 N4\n1.0\n4.938593 0.000000 0.000000\n0.000000 3.927050 0.000000\n0.000000 1.847756 4.583040\nB N\n4 4\ndirect\n0.642237 0.499729 0.642029 B\n0.357763 0.500271 0.357971 B\n0.142237 0.500271 0.857971 B\n0.857763 0.499729 0.142029 B\n0.656547 0.498966 0.343559 N\n0.843453 0.498966 0.843559 N\n0.343453 0.501034 0.656441 N\n0.156547 0.501034 0.156441 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 1.8545873970859466,
"density_atomic": 0.09000500740063105,
"volume": 88.88394358316457,
"volume_molar": 6.690895244521448,
"formula_full": "B4 N4",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -69.18524604,
"energy_per_atom": -8.648155755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.74124604,
"band_gap": 3.5892000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01Z",
"spacegroup": 14
},
{
"id": "mp-781081",
"created_at": "2022-09-04T14:47:14.435868Z",
"structure_string": "V2 O2 F6\n1.0\n5.400268 0.000000 0.000000\n0.000000 5.520821 0.000000\n0.000000 2.715047 4.879284\nV O F\n2 2 6\ndirect\n0.051530 0.275946 0.705245 V\n0.551530 0.724054 0.294755 V\n0.219973 0.492149 0.439272 O\n0.719973 0.507851 0.560728 O\n0.896864 0.060155 0.600906 F\n0.278995 0.018754 0.904346 F\n0.396864 0.939845 0.399094 F\n0.552639 0.575121 0.077854 F\n0.052639 0.424879 0.922146 F\n0.778995 0.981246 0.095654 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.8294490363985783,
"density_atomic": 0.06874243685444453,
"volume": 145.47054858084292,
"volume_molar": 8.760441199882543,
"formula_full": "V2 O2 F6",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -66.44945375,
"energy_per_atom": -6.644945375000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.90345375,
"band_gap": 2.7929,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.591000Z",
"spacegroup": 4
},
{
"id": "mp-1214235",
"created_at": "2022-09-04T14:47:14.675285Z",
"structure_string": "Bi4 Mo4 O8\n1.0\n-3.272922 3.272922 6.292248\n3.272922 -3.272922 6.292248\n3.272922 3.272922 -6.292248\nBi Mo O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Bi\n0.375000 0.625000 0.750000 Bi\n0.375000 0.625000 0.250000 Bi\n0.375000 0.125000 0.750000 Bi\n0.375000 0.125000 0.250000 Mo\n0.875000 0.125000 0.750000 Mo\n0.875000 0.125000 0.250000 Mo\n0.875000 0.625000 0.750000 Mo\n0.181321 0.387155 0.205835 O\n0.181321 0.975486 0.794165 O\n0.137155 0.431321 0.705835 O\n0.568679 0.862845 0.294165 O\n0.725486 0.431321 0.294165 O\n0.568679 0.274514 0.705835 O\n0.612845 0.818679 0.794165 O\n0.024514 0.818679 0.205835 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Bi",
"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 8.300375047573485,
"density_atomic": 0.05934482441434424,
"volume": 269.6107058686088,
"volume_molar": 10.147710132148253,
"formula_full": "Bi4 Mo4 O8",
"formula_reduced": "BiMoO2",
"formula_anonymous": "ABC2",
"energy": -111.7632973,
"energy_per_atom": -6.98520608125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.4592973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1065727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.608000Z",
"spacegroup": 141
},
{
"id": "mp-9305",
"created_at": "2022-09-04T14:47:14.684068Z",
"structure_string": "Mn8 As6\n1.0\n1.767448 6.504961 0.000000\n-1.767448 6.504961 0.000000\n0.000000 2.249662 9.126411\nMn As\n8 6\ndirect\n0.782764 0.782764 0.165952 Mn\n0.217236 0.217236 0.834048 Mn\n0.656942 0.656942 0.549767 Mn\n0.343058 0.343058 0.450233 Mn\n0.567839 0.567839 0.287636 Mn\n0.432161 0.432161 0.712364 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.937519 0.937519 0.273293 As\n0.062481 0.062481 0.726707 As\n0.813479 0.813479 0.653416 As\n0.186521 0.186521 0.346584 As\n0.638353 0.638353 0.020770 As\n0.361647 0.361647 0.979230 As\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mn",
"As"
],
"chemical_system": "As-Mn",
"density": 7.034708194041056,
"density_atomic": 0.06671241686937698,
"volume": 209.85598569171947,
"volume_molar": 9.027016322600575,
"formula_full": "Mn8 As6",
"formula_reduced": "Mn4As3",
"formula_anonymous": "A3B4",
"energy": -103.73158037,
"energy_per_atom": -7.409398597857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.73158037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.5528463,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.513000Z",
"spacegroup": 12
},
{
"id": "mp-9250",
"created_at": "2022-09-04T14:47:14.700843Z",
"structure_string": "Rb2 Li2 Se2\n1.0\n4.635452 0.000000 0.000000\n0.000000 4.635452 0.000000\n0.000000 0.000000 7.606283\nRb Li Se\n2 2 2\ndirect\n0.000000 0.500000 0.337262 Rb\n0.500000 0.000000 0.662738 Rb\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.180466 Se\n0.000000 0.500000 0.819534 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Rb",
"Li",
"Se"
],
"chemical_system": "Li-Rb-Se",
"density": 3.4822038578235133,
"density_atomic": 0.03671086299386198,
"volume": 163.43936128669037,
"volume_molar": 16.404247323215735,
"formula_full": "Rb2 Li2 Se2",
"formula_reduced": "RbLiSe",
"formula_anonymous": "ABC",
"energy": -20.79547542,
"energy_per_atom": -3.46591257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.85147542,
"band_gap": 2.3089,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006334,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.185000Z",
"spacegroup": 129
},
{
"id": "mp-541204",
"created_at": "2022-09-04T14:47:14.710535Z",
"structure_string": "As4 S6 N4 F24\n1.0\n4.300368 6.386677 0.000000\n-4.300368 6.386677 0.000000\n0.000000 0.436096 10.881791\nAs S N F\n4 6 4 24\ndirect\n0.288372 0.982812 0.251387 As\n0.017188 0.711628 0.748613 As\n0.667784 0.332216 0.500000 As\n0.675307 0.324693 0.000000 As\n0.179936 0.531228 0.256034 S\n0.468772 0.820064 0.743966 S\n0.840477 0.749284 0.152314 S\n0.250716 0.159523 0.847686 S\n0.827157 0.744791 0.349579 S\n0.255209 0.172843 0.650421 S\n0.050065 0.618308 0.139588 N\n0.381692 0.949935 0.860412 N\n0.034693 0.612748 0.368381 N\n0.387252 0.965307 0.631619 N\n0.225385 0.163673 0.136585 F\n0.836327 0.774615 0.863415 F\n0.358726 0.805207 0.366722 F\n0.194793 0.641274 0.633278 F\n0.060412 0.978926 0.257016 F\n0.021074 0.939588 0.742984 F\n0.226192 0.157898 0.364802 F\n0.842102 0.773808 0.635198 F\n0.524980 0.980665 0.247161 F\n0.019335 0.475020 0.752839 F\n0.357090 0.812622 0.136106 F\n0.187378 0.642910 0.863894 F\n0.440642 0.395530 0.438114 F\n0.604470 0.559358 0.561886 F\n0.732601 0.106283 0.437657 F\n0.893717 0.267399 0.562343 F\n0.745940 0.415345 0.363302 F\n0.584655 0.254060 0.636698 F\n0.469175 0.407967 0.093233 F\n0.592033 0.530825 0.906767 F\n0.785261 0.434389 0.095466 F\n0.565611 0.214739 0.904534 F\n0.761378 0.117993 0.092912 F\n0.882007 0.238622 0.907088 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"As",
"S",
"N",
"F"
],
"chemical_system": "As-F-N-S",
"density": 2.78933015832847,
"density_atomic": 0.06357299123523517,
"volume": 597.7381158516039,
"volume_molar": 9.47279755598828,
"formula_full": "As4 S6 N4 F24",
"formula_reduced": "As2S3(NF6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -190.16888731,
"energy_per_atom": -5.004444402894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.63688730999996,
"band_gap": 1.983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.861000Z",
"spacegroup": 5
},
{
"id": "mp-1212989",
"created_at": "2022-09-04T14:47:14.711955Z",
"structure_string": "Er4 V4 O8\n1.0\n-3.092878 3.092878 5.734983\n3.092878 -3.092878 5.734983\n3.092878 3.092878 -5.734983\nEr V O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Er\n0.375000 0.625000 0.750000 Er\n0.375000 0.625000 0.250000 Er\n0.375000 0.125000 0.750000 Er\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.172949 0.410880 0.237931 O\n0.172949 0.935018 0.762069 O\n0.160880 0.422949 0.737931 O\n0.577051 0.839120 0.262069 O\n0.685018 0.422949 0.262069 O\n0.577051 0.314982 0.737931 O\n0.589120 0.827051 0.762069 O\n0.064982 0.827051 0.237931 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Er",
"V",
"O"
],
"chemical_system": "Er-O-V",
"density": 7.573165959131059,
"density_atomic": 0.07291254838920547,
"volume": 219.44096528614494,
"volume_molar": 8.259402384146492,
"formula_full": "Er4 V4 O8",
"formula_reduced": "ErVO2",
"formula_anonymous": "ABC2",
"energy": -135.18913429,
"energy_per_atom": -8.449320893125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.89313429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9609535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.318000Z",
"spacegroup": 141
}
]
}