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=12112",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12110",
"results": [
{
"id": "mp-1096984",
"created_at": "2022-09-04T14:47:15.108700Z",
"structure_string": "H8 C4 O4\n1.0\n2.102128 -4.489018 0.000000\n2.102128 4.489018 0.000000\n0.000000 0.000000 7.337204\nH C O\n8 4 4\ndirect\n0.238088 0.400003 0.572966 H\n0.761912 0.599997 0.072966 H\n0.400003 0.238088 0.427034 H\n0.599997 0.761912 0.927034 H\n0.909565 0.447920 0.820945 H\n0.090435 0.552080 0.320945 H\n0.447920 0.909565 0.179055 H\n0.552080 0.090435 0.679055 H\n0.662081 0.337919 0.750000 C\n0.337919 0.662081 0.250000 C\n0.470408 0.470408 0.500000 C\n0.529592 0.529592 0.000000 C\n0.400594 0.249000 0.877156 O\n0.599406 0.751000 0.377156 O\n0.249000 0.400594 0.122844 O\n0.751000 0.599406 0.622844 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.4402410534718473,
"density_atomic": 0.11554439662366353,
"volume": 138.47491066237646,
"volume_molar": 5.211971273357849,
"formula_full": "H8 C4 O4",
"formula_reduced": "H2CO",
"formula_anonymous": "ABC2",
"energy": -95.26202407,
"energy_per_atom": -5.953876504375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.08202407,
"band_gap": 5.9519,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.365000Z",
"spacegroup": 20
},
{
"id": "mp-1111106",
"created_at": "2022-09-04T14:47:15.788358Z",
"structure_string": "K2 Na1 Ga1 F6\n1.0\n0.000000 4.202279 4.202279\n4.202279 0.000000 4.202279\n4.202279 4.202279 0.000000\nK Na Ga F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.770739 0.229261 0.229261 F\n0.229261 0.229261 0.770739 F\n0.229261 0.770739 0.770739 F\n0.229261 0.770739 0.229261 F\n0.770739 0.229261 0.770739 F\n0.770739 0.770739 0.229261 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Ga",
"F"
],
"chemical_system": "F-Ga-K-Na",
"density": 3.187546872766796,
"density_atomic": 0.0673775717979541,
"volume": 148.41734026846672,
"volume_molar": 8.937901143215228,
"formula_full": "K2 Na1 Ga1 F6",
"formula_reduced": "K2NaGaF6",
"formula_anonymous": "ABC2D6",
"energy": -48.91126629,
"energy_per_atom": -4.891126629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.13926629,
"band_gap": 5.952,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.638000Z",
"spacegroup": 225
},
{
"id": "mp-1194788",
"created_at": "2022-09-04T14:45:17.793182Z",
"structure_string": "Na2 Y2 B8 H32\n1.0\n4.337834 -6.154956 0.000000\n4.337834 6.154956 0.000000\n0.000000 0.000000 9.217396\nNa Y B H\n2 2 8 32\ndirect\n0.061505 0.061505 0.000000 Na\n0.938495 0.938495 0.500000 Na\n0.652417 0.347583 0.750000 Y\n0.347583 0.652417 0.250000 Y\n0.232332 0.771127 0.032153 B\n0.771127 0.232332 0.967847 B\n0.767668 0.228873 0.532153 B\n0.228873 0.767668 0.467847 B\n0.227604 0.301264 0.249799 B\n0.301264 0.227604 0.750201 B\n0.772396 0.698736 0.749799 B\n0.698736 0.772396 0.250201 B\n0.175164 0.823584 0.924041 H\n0.823584 0.175164 0.075959 H\n0.824836 0.176416 0.424041 H\n0.176416 0.824836 0.575959 H\n0.357234 0.705502 0.000173 H\n0.705502 0.357234 0.999827 H\n0.642766 0.294498 0.500173 H\n0.294498 0.642766 0.499827 H\n0.104597 0.646357 0.095494 H\n0.646357 0.104597 0.904506 H\n0.895403 0.353643 0.595494 H\n0.353643 0.895403 0.404506 H\n0.099551 0.697734 0.379294 H\n0.697734 0.099551 0.620706 H\n0.900449 0.302266 0.879294 H\n0.302266 0.900449 0.120706 H\n0.164762 0.131172 0.255055 H\n0.131172 0.164762 0.744945 H\n0.835238 0.868828 0.755055 H\n0.868828 0.835238 0.244945 H\n0.103304 0.370211 0.275121 H\n0.370211 0.103304 0.724879 H\n0.896696 0.629789 0.775121 H\n0.629789 0.896696 0.224879 H\n0.295612 0.358765 0.128755 H\n0.358765 0.295612 0.871245 H\n0.704388 0.641235 0.628755 H\n0.641235 0.704388 0.371245 H\n0.355490 0.363134 0.339668 H\n0.363134 0.355490 0.660332 H\n0.644510 0.636866 0.839668 H\n0.636866 0.644510 0.160332 H\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Y",
"B",
"H"
],
"chemical_system": "B-H-Na-Y",
"density": 1.1556219884087218,
"density_atomic": 0.08939568439451309,
"volume": 492.19378203787903,
"volume_molar": 6.736500537792881,
"formula_full": "Na2 Y2 B8 H32",
"formula_reduced": "NaY(BH4)4",
"formula_anonymous": "ABC4D16",
"energy": -196.06437181,
"energy_per_atom": -4.456008450227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.33637181,
"band_gap": 5.9548000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.770000Z",
"spacegroup": 20
},
{
"id": "mp-2940",
"created_at": "2022-09-04T14:42:08.766574Z",
"structure_string": "Lu2 P2 O8\n1.0\n-3.416037 3.416037 2.980872\n3.416037 -3.416037 2.980872\n3.416037 3.416037 -2.980872\nLu P O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Lu\n0.750000 0.250000 0.500000 Lu\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.836085 0.012776 0.176691 O\n0.909395 0.586085 0.323309 O\n0.262776 0.586085 0.676691 O\n0.836085 0.659395 0.823309 O\n0.340605 0.163915 0.176691 O\n0.413915 0.737224 0.323309 O\n0.413915 0.090605 0.676691 O\n0.987224 0.163915 0.823309 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"P",
"O"
],
"chemical_system": "Lu-O-P",
"density": 6.443105616051005,
"density_atomic": 0.08624477531240536,
"volume": 139.13886327064188,
"volume_molar": 6.982615165018327,
"formula_full": "Lu2 P2 O8",
"formula_reduced": "LuPO4",
"formula_anonymous": "ABC4",
"energy": -101.6930972,
"energy_per_atom": -8.474424766666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.1970972,
"band_gap": 5.9556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.108000Z",
"spacegroup": 141
},
{
"id": "mp-1227646",
"created_at": "2022-09-04T14:44:20.233546Z",
"structure_string": "Be4 B2 H6 O10\n1.0\n10.841020 0.000000 0.000000\n0.000000 4.434849 0.000000\n0.000000 2.213114 3.867530\nBe B H O\n4 2 6 10\ndirect\n0.799876 0.013212 0.990982 Be\n0.299876 0.986788 0.009018 Be\n0.697243 0.350287 0.315033 Be\n0.197243 0.649713 0.684967 Be\n0.750931 0.678948 0.655332 B\n0.250931 0.321052 0.344668 B\n0.994962 0.875326 0.910505 H\n0.995545 0.263047 0.892677 H\n0.494962 0.124674 0.089495 H\n0.495545 0.736953 0.107323 H\n0.510047 0.241490 0.501455 H\n0.010047 0.758510 0.498545 H\n0.749962 0.986821 0.347975 O\n0.755742 0.678274 0.965548 O\n0.747565 0.367136 0.657272 O\n0.249962 0.013179 0.652025 O\n0.255742 0.321726 0.034452 O\n0.247565 0.632864 0.342728 O\n0.548216 0.370870 0.272069 O\n0.048216 0.629130 0.727931 O\n0.954690 0.015158 0.006350 O\n0.454690 0.984842 0.993650 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Be",
"B",
"H",
"O"
],
"chemical_system": "B-Be-H-O",
"density": 1.9978202837889782,
"density_atomic": 0.11831505411403889,
"volume": 185.94421618397882,
"volume_molar": 5.089919288035412,
"formula_full": "Be4 B2 H6 O10",
"formula_reduced": "Be2BH3O5",
"formula_anonymous": "AB2C3D5",
"energy": -149.34937689,
"energy_per_atom": -6.7886080404545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.47937689,
"band_gap": 5.9569,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.734000Z",
"spacegroup": 4
},
{
"id": "mp-1032531",
"created_at": "2022-09-04T14:40:59.562268Z",
"structure_string": "Mg6 Zn1 Cd1 O8\n1.0\n8.676305 0.000000 0.000000\n0.000000 4.368121 0.000000\n0.000000 0.000000 4.368121\nMg Zn Cd O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255218 -0.000000 0.500000 Mg\n0.744782 0.000000 0.500000 Mg\n0.255218 0.500000 -0.000000 Mg\n0.744782 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n-0.000000 0.500000 0.500000 Cd\n0.252376 -0.000000 -0.000000 O\n0.747624 0.000000 0.000000 O\n0.266577 0.500000 0.500000 O\n0.733423 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Zn",
"density": 4.530252051998135,
"density_atomic": 0.096648663313024,
"volume": 165.5480733156079,
"volume_molar": 6.230961250333692,
"formula_full": "Mg6 Zn1 Cd1 O8",
"formula_reduced": "Mg6ZnCdO8",
"formula_anonymous": "ABC6D8",
"energy": -93.06295888,
"energy_per_atom": -5.81643493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.56695888,
"band_gap": 5.957299999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.832000Z",
"spacegroup": 123
},
{
"id": "mp-27307",
"created_at": "2022-09-04T14:41:33.527990Z",
"structure_string": "Na8 Zr4 F24\n1.0\n5.500837 0.000000 0.000000\n0.000000 5.656831 0.000000\n0.000000 1.702308 16.276785\nNa Zr F\n8 4 24\ndirect\n0.501761 0.326586 0.591959 Na\n0.001761 0.673414 0.908041 Na\n0.498239 0.673414 0.408041 Na\n0.998239 0.326586 0.091959 Na\n0.462396 0.243654 0.252823 Na\n0.962396 0.756346 0.247177 Na\n0.537604 0.756346 0.747177 Na\n0.037604 0.243654 0.752823 Na\n0.551737 0.175972 0.901091 Zr\n0.051737 0.824028 0.598909 Zr\n0.448263 0.824028 0.098909 Zr\n0.948263 0.175972 0.401091 Zr\n0.828603 0.869633 0.488391 F\n0.328603 0.130367 0.011609 F\n0.171397 0.130367 0.511609 F\n0.671397 0.869633 0.988391 F\n0.781675 0.430243 0.316936 F\n0.281675 0.569757 0.183064 F\n0.218325 0.569757 0.683064 F\n0.718325 0.430243 0.816936 F\n0.729256 0.602210 0.135492 F\n0.229256 0.397790 0.364508 F\n0.270744 0.397790 0.864508 F\n0.770744 0.602210 0.635492 F\n0.289553 0.019424 0.664907 F\n0.789553 0.980576 0.835093 F\n0.710447 0.980576 0.335093 F\n0.210447 0.019424 0.164907 F\n0.819263 0.058004 0.649929 F\n0.319263 0.941996 0.850071 F\n0.180737 0.941996 0.350071 F\n0.680737 0.058004 0.149929 F\n0.775444 0.345804 0.975391 F\n0.275444 0.654196 0.524609 F\n0.224556 0.654196 0.024609 F\n0.724556 0.345804 0.475391 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Zr",
"F"
],
"chemical_system": "F-Na-Zr",
"density": 3.294182609047959,
"density_atomic": 0.07107745898878827,
"volume": 506.48968761923,
"volume_molar": 8.472644978698423,
"formula_full": "Na8 Zr4 F24",
"formula_reduced": "Na2ZrF6",
"formula_anonymous": "AB2C6",
"energy": -221.40909278,
"energy_per_atom": -6.150252577222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.32109278,
"band_gap": 5.9574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.474000Z",
"spacegroup": 14
},
{
"id": "mp-28582",
"created_at": "2022-09-04T14:48:12.189761Z",
"structure_string": "Cs2 B6 H16\n1.0\n3.746742 -4.368983 0.000000\n3.746742 4.368983 0.000000\n0.000000 0.000000 9.121367\nCs B H\n2 6 16\ndirect\n0.322078 0.677922 0.750000 Cs\n0.677922 0.322078 0.250000 Cs\n0.897393 0.102607 0.750000 B\n0.102607 0.897393 0.250000 B\n0.722372 0.277628 0.651257 B\n0.277628 0.722372 0.348743 B\n0.722372 0.277628 0.848743 B\n0.277628 0.722372 0.151257 B\n0.854835 0.145165 0.905787 H\n0.145165 0.854835 0.094213 H\n0.854835 0.145165 0.594213 H\n0.145165 0.854835 0.405787 H\n0.107850 0.163078 0.750000 H\n0.163078 0.107850 0.250000 H\n0.836922 0.892150 0.750000 H\n0.892150 0.836922 0.250000 H\n0.468746 0.795788 0.394447 H\n0.795788 0.468746 0.605553 H\n0.468746 0.795788 0.105553 H\n0.795788 0.468746 0.894447 H\n0.204212 0.531254 0.394447 H\n0.531254 0.204212 0.605553 H\n0.204212 0.531254 0.105553 H\n0.531254 0.204212 0.894447 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cs",
"B",
"H"
],
"chemical_system": "B-Cs-H",
"density": 1.9284529869889298,
"density_atomic": 0.08036874238593221,
"volume": 298.62356044781126,
"volume_molar": 7.493137980287866,
"formula_full": "Cs2 B6 H16",
"formula_reduced": "CsB3H8",
"formula_anonymous": "AB3C8",
"energy": -104.72997175,
"energy_per_atom": -4.3637488229166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.86597175,
"band_gap": 5.957599999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.397000Z",
"spacegroup": 63
},
{
"id": "mp-600076",
"created_at": "2022-09-04T14:45:58.380868Z",
"structure_string": "Si40 O80\n1.0\n8.739251 0.000000 0.000000\n0.000000 8.739251 0.000000\n0.000000 0.000000 27.938549\nSi O\n40 80\ndirect\n0.745668 0.565617 0.820255 Si\n0.434383 0.745668 0.820255 Si\n0.565617 0.254332 0.820255 Si\n0.745668 0.434383 0.179745 Si\n0.254332 0.565617 0.179745 Si\n0.254332 0.434383 0.820255 Si\n0.565617 0.745668 0.179745 Si\n0.434383 0.254332 0.179745 Si\n0.754332 0.934383 0.679745 Si\n0.065617 0.754332 0.679745 Si\n0.934383 0.245668 0.679745 Si\n0.754332 0.065617 0.320255 Si\n0.245668 0.934383 0.320255 Si\n0.245668 0.065617 0.679745 Si\n0.934383 0.754332 0.320255 Si\n0.065617 0.245668 0.320255 Si\n0.567657 0.253387 0.930553 Si\n0.746613 0.567657 0.930553 Si\n0.253387 0.432343 0.930553 Si\n0.567657 0.746613 0.069447 Si\n0.432343 0.253387 0.069447 Si\n0.432343 0.746613 0.930553 Si\n0.253387 0.567657 0.069447 Si\n0.746613 0.432343 0.069447 Si\n0.932343 0.246613 0.569447 Si\n0.753387 0.932343 0.569447 Si\n0.246613 0.067657 0.569447 Si\n0.932343 0.753387 0.430553 Si\n0.067657 0.246613 0.430553 Si\n0.067657 0.753387 0.569447 Si\n0.246613 0.932343 0.430553 Si\n0.753387 0.067657 0.430553 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.000000 0.250000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.885824 0.600891 0.783778 O\n0.399109 0.885824 0.783778 O\n0.600891 0.114176 0.783778 O\n0.885824 0.399109 0.216222 O\n0.114176 0.600891 0.216222 O\n0.114176 0.399109 0.783778 O\n0.600891 0.885824 0.216222 O\n0.399109 0.114176 0.216222 O\n0.614176 0.899109 0.716222 O\n0.100891 0.614176 0.716222 O\n0.899109 0.385824 0.716222 O\n0.614176 0.100891 0.283778 O\n0.385824 0.899109 0.283778 O\n0.385824 0.100891 0.716222 O\n0.899109 0.614176 0.283778 O\n0.100891 0.385824 0.283778 O\n0.686670 0.391640 0.810660 O\n0.608360 0.686670 0.810660 O\n0.391640 0.313330 0.810660 O\n0.686670 0.608360 0.189340 O\n0.313330 0.391640 0.189340 O\n0.313330 0.608360 0.810660 O\n0.391640 0.686670 0.189340 O\n0.608360 0.313330 0.189340 O\n0.813330 0.108360 0.689340 O\n0.891640 0.813330 0.689340 O\n0.108360 0.186670 0.689340 O\n0.813330 0.891640 0.310660 O\n0.186670 0.108360 0.310660 O\n0.186670 0.891640 0.689340 O\n0.108360 0.813330 0.310660 O\n0.891640 0.186670 0.310660 O\n0.804569 0.583978 0.875319 O\n0.416022 0.804569 0.875319 O\n0.583978 0.195431 0.875319 O\n0.804569 0.416022 0.124681 O\n0.195431 0.583978 0.124681 O\n0.195431 0.416022 0.875319 O\n0.583978 0.804569 0.124681 O\n0.416022 0.195431 0.124681 O\n0.695431 0.916022 0.624681 O\n0.083978 0.695431 0.624681 O\n0.916022 0.304569 0.624681 O\n0.695431 0.083978 0.375319 O\n0.304569 0.916022 0.375319 O\n0.304569 0.083978 0.624681 O\n0.916022 0.695431 0.375319 O\n0.083978 0.304569 0.375319 O\n0.110053 0.605795 0.034056 O\n0.394205 0.110053 0.034056 O\n0.605795 0.889947 0.034056 O\n0.110053 0.394205 0.965944 O\n0.889947 0.605795 0.965944 O\n0.889947 0.394205 0.034056 O\n0.605795 0.110053 0.965944 O\n0.394205 0.889947 0.965944 O\n0.389947 0.894205 0.465944 O\n0.105795 0.389947 0.465944 O\n0.894205 0.610053 0.465944 O\n0.389947 0.105795 0.534056 O\n0.610053 0.894205 0.534056 O\n0.610053 0.105795 0.465944 O\n0.894205 0.389947 0.534056 O\n0.105795 0.610053 0.534056 O\n0.687493 0.392879 0.940530 O\n0.607121 0.687493 0.940530 O\n0.392879 0.312507 0.940530 O\n0.687493 0.607121 0.059470 O\n0.312507 0.392879 0.059470 O\n0.312507 0.607121 0.940530 O\n0.392879 0.687493 0.059470 O\n0.607121 0.312507 0.059470 O\n0.812507 0.107121 0.559470 O\n0.892879 0.812507 0.559470 O\n0.107121 0.187493 0.559470 O\n0.812507 0.892879 0.440530 O\n0.187493 0.107121 0.440530 O\n0.187493 0.892879 0.559470 O\n0.107121 0.812507 0.440530 O\n0.892879 0.187493 0.440530 O\n",
"nsites": 120,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.8703281989715481,
"density_atomic": 0.0562378842001804,
"volume": 2133.7929352544,
"volume_molar": 10.708334507329639,
"formula_full": "Si40 O80",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1001.53170079,
"energy_per_atom": -8.346097506583332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.57170079,
"band_gap": 5.957999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0189394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.958000Z",
"spacegroup": 126
},
{
"id": "mp-1209160",
"created_at": "2022-09-04T14:48:00.925463Z",
"structure_string": "Rb2 Sc2 F8\n1.0\n4.134094 0.000000 0.000000\n-2.067046 6.680664 0.000000\n0.000000 0.000000 8.077203\nRb Sc F\n2 2 8\ndirect\n0.271414 0.542828 0.250000 Rb\n0.728586 0.457172 0.750000 Rb\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.146349 0.292698 0.546021 F\n0.853651 0.707302 0.453979 F\n0.853651 0.707302 0.046021 F\n0.146349 0.292698 0.953979 F\n0.032429 0.064857 0.250000 F\n0.967571 0.935143 0.750000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Sc",
"F"
],
"chemical_system": "F-Rb-Sc",
"density": 3.073012051515831,
"density_atomic": 0.053792319484028184,
"volume": 223.08017417919663,
"volume_molar": 11.195168413936996,
"formula_full": "Rb2 Sc2 F8",
"formula_reduced": "RbScF4",
"formula_anonymous": "ABC4",
"energy": -76.87544584,
"energy_per_atom": -6.406287153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.17944584,
"band_gap": 5.9581,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.029000Z",
"spacegroup": 63
},
{
"id": "mp-1226963",
"created_at": "2022-09-04T14:45:25.575946Z",
"structure_string": "Cs3 Lu12 F39\n1.0\n4.005051 6.910049 0.000000\n-4.005051 6.910049 0.000000\n0.000000 0.132753 17.260177\nCs Lu F\n3 12 39\ndirect\n0.500842 0.500842 0.115685 Cs\n0.500007 0.500007 0.375118 Cs\n0.499525 0.499525 0.632633 Cs\n0.013901 0.485501 0.254345 Lu\n0.013695 0.485452 0.505061 Lu\n0.011556 0.483901 0.756518 Lu\n0.015563 0.486671 0.003785 Lu\n0.485501 0.013901 0.254345 Lu\n0.485452 0.013695 0.505061 Lu\n0.483901 0.011556 0.756518 Lu\n0.486671 0.015563 0.003785 Lu\n0.014243 0.014243 0.258062 Lu\n0.014375 0.014375 0.502291 Lu\n0.014670 0.014670 0.744448 Lu\n0.016232 0.016232 0.015897 Lu\n0.172883 0.172883 0.033815 F\n0.171349 0.171349 0.278006 F\n0.170528 0.170528 0.527962 F\n0.159368 0.159368 0.798406 F\n0.064941 0.729468 0.004191 F\n0.068951 0.722744 0.257508 F\n0.069056 0.722780 0.506301 F\n0.066555 0.726955 0.759984 F\n0.729468 0.064941 0.004191 F\n0.722744 0.068951 0.257508 F\n0.722780 0.069056 0.506301 F\n0.726955 0.066555 0.759984 F\n0.847473 0.325666 0.992499 F\n0.835695 0.337589 0.246093 F\n0.835417 0.338421 0.495108 F\n0.849072 0.329986 0.734901 F\n0.325666 0.847473 0.992499 F\n0.337589 0.835695 0.246093 F\n0.338421 0.835417 0.495108 F\n0.329986 0.849072 0.734901 F\n0.721573 0.721573 0.255938 F\n0.721702 0.721702 0.505172 F\n0.721651 0.721651 0.752072 F\n0.720668 0.720668 0.010570 F\n0.338684 0.338684 0.998408 F\n0.339551 0.339551 0.244967 F\n0.339077 0.339077 0.495996 F\n0.325641 0.325641 0.739486 F\n0.015563 0.491460 0.129803 F\n0.016895 0.488348 0.379898 F\n0.015808 0.490495 0.630280 F\n0.010641 0.495447 0.880332 F\n0.491460 0.015563 0.129803 F\n0.488348 0.016895 0.379898 F\n0.490495 0.015808 0.630280 F\n0.495447 0.010641 0.880332 F\n0.011954 0.011954 0.134060 F\n0.013102 0.013102 0.380309 F\n0.011487 0.011487 0.626435 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Cs",
"Lu",
"F"
],
"chemical_system": "Cs-F-Lu",
"density": 5.63028306631818,
"density_atomic": 0.05652353844330896,
"volume": 955.3542026417902,
"volume_molar": 10.654217562900785,
"formula_full": "Cs3 Lu12 F39",
"formula_reduced": "CsLu4F13",
"formula_anonymous": "AB4C13",
"energy": -364.96839865,
"energy_per_atom": -6.758674049074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.95039865,
"band_gap": 5.959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.229000Z",
"spacegroup": 8
},
{
"id": "mp-29783",
"created_at": "2022-09-04T14:47:38.784696Z",
"structure_string": "B40 H72\n1.0\n10.540694 0.000000 0.000000\n0.000000 10.540694 0.000000\n0.000000 0.000000 10.382752\nB H\n40 72\ndirect\n0.375164 0.821900 0.069997 B\n0.178100 0.375164 0.319997 B\n0.821900 0.624836 0.819997 B\n0.624836 0.178100 0.569997 B\n0.647421 0.336864 0.513911 B\n0.663136 0.647421 0.763911 B\n0.336864 0.352579 0.263911 B\n0.352579 0.663136 0.013911 B\n0.805613 0.298199 0.466165 B\n0.701801 0.805613 0.716165 B\n0.298199 0.194387 0.216165 B\n0.194387 0.701801 0.966165 B\n0.783416 0.139306 0.522044 B\n0.860694 0.783416 0.772044 B\n0.139306 0.216584 0.272044 B\n0.216584 0.860694 0.022044 B\n0.751104 0.266537 0.616283 B\n0.733463 0.751104 0.866283 B\n0.266537 0.248896 0.366283 B\n0.248896 0.733463 0.116283 B\n0.218622 0.723249 0.566927 B\n0.276751 0.218622 0.816927 B\n0.723249 0.781378 0.316927 B\n0.781378 0.276751 0.066927 B\n0.199351 0.885210 0.519609 B\n0.114790 0.199351 0.769609 B\n0.885210 0.800649 0.269609 B\n0.800649 0.114790 0.019609 B\n0.356936 0.885920 0.455995 B\n0.114080 0.356936 0.705995 B\n0.885920 0.643064 0.205995 B\n0.643064 0.114080 0.955995 B\n0.376223 0.724027 0.502798 B\n0.275973 0.376223 0.752798 B\n0.724027 0.623777 0.252798 B\n0.623777 0.275973 0.002798 B\n0.325641 0.836322 0.607944 B\n0.163678 0.325641 0.857944 B\n0.836322 0.674359 0.357944 B\n0.674359 0.163678 0.107944 B\n0.669731 0.094610 0.482226 H\n0.905390 0.669731 0.732226 H\n0.094610 0.330269 0.232226 H\n0.330269 0.905390 0.982226 H\n0.566591 0.244535 0.475751 H\n0.755465 0.566591 0.725751 H\n0.244535 0.433409 0.225751 H\n0.433409 0.755465 0.975751 H\n0.703746 0.335759 0.397064 H\n0.664241 0.703746 0.647064 H\n0.335759 0.296254 0.147064 H\n0.296254 0.664241 0.897064 H\n0.806282 0.185862 0.403136 H\n0.814138 0.806282 0.653136 H\n0.185862 0.193718 0.153136 H\n0.193718 0.814138 0.903136 H\n0.544488 0.125282 0.630215 H\n0.874718 0.544488 0.880215 H\n0.125282 0.455512 0.380215 H\n0.455512 0.874718 0.130215 H\n0.634167 0.129782 0.209479 H\n0.870218 0.634167 0.459479 H\n0.129782 0.365833 0.959479 H\n0.365833 0.870218 0.709479 H\n0.536888 0.348163 0.005942 H\n0.651837 0.536888 0.255942 H\n0.348163 0.463112 0.755942 H\n0.463112 0.651837 0.505942 H\n0.574158 0.034516 0.914709 H\n0.965484 0.574158 0.164709 H\n0.034516 0.425842 0.664709 H\n0.425842 0.965484 0.414709 H\n0.879238 0.035919 0.039076 H\n0.964081 0.879238 0.289076 H\n0.035919 0.120762 0.789076 H\n0.120762 0.964081 0.539076 H\n0.841241 0.348945 0.130856 H\n0.651055 0.841241 0.380856 H\n0.348945 0.158759 0.880856 H\n0.158759 0.651055 0.630856 H\n0.623748 0.220507 0.885794 H\n0.779493 0.623748 0.135794 H\n0.220507 0.376252 0.635794 H\n0.376252 0.779493 0.385794 H\n0.757257 0.098210 0.898530 H\n0.901790 0.757257 0.148530 H\n0.098210 0.242743 0.648530 H\n0.242743 0.901790 0.398530 H\n0.861973 0.221703 0.982736 H\n0.778297 0.861973 0.232736 H\n0.221703 0.138027 0.732736 H\n0.138027 0.778297 0.482736 H\n0.728032 0.343629 0.970139 H\n0.656371 0.728032 0.220139 H\n0.343629 0.271968 0.720139 H\n0.271968 0.656371 0.470139 H\n0.587895 0.432522 0.521956 H\n0.567478 0.587895 0.771956 H\n0.432522 0.412105 0.271956 H\n0.412105 0.567478 0.021956 H\n0.894388 0.357890 0.429781 H\n0.642110 0.894388 0.679781 H\n0.357890 0.105612 0.179781 H\n0.105612 0.642110 0.929781 H\n0.851756 0.050619 0.537723 H\n0.949381 0.851756 0.787723 H\n0.050619 0.148244 0.287723 H\n0.148244 0.949381 0.037723 H\n0.789824 0.297153 0.719413 H\n0.702847 0.789824 0.969413 H\n0.297153 0.210176 0.469413 H\n0.210176 0.702847 0.219413 H\n",
"nsites": 112,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.7269417763217906,
"density_atomic": 0.09708835223749214,
"volume": 1153.5884317619461,
"volume_molar": 6.202742781409013,
"formula_full": "B40 H72",
"formula_reduced": "B5H9",
"formula_anonymous": "A5B9",
"energy": -529.8019496200001,
"energy_per_atom": -4.730374550178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.91394962,
"band_gap": 5.9591,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.119000Z",
"spacegroup": 76
}
]
}