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=80",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=78",
"results": [
{
"id": "mp-1077340",
"created_at": "2022-09-04T14:44:15.872704Z",
"structure_string": "Ho1 Ni4 Au1\n1.0\n0.000000 3.481980 3.481980\n3.481980 0.000000 3.481980\n3.481980 3.481980 0.000000\nHo Ni Au\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.624829 0.624829 0.125513 Ni\n0.624829 0.125513 0.624829 Ni\n0.125513 0.624829 0.624829 Ni\n0.624829 0.624829 0.624829 Ni\n0.250000 0.250000 0.250000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"Au"
],
"chemical_system": "Au-Ho-Ni",
"density": 11.734777066267277,
"density_atomic": 0.07106282003972506,
"volume": 84.43233742547679,
"volume_molar": 8.474390344533953,
"formula_full": "Ho1 Ni4 Au1",
"formula_reduced": "HoNi4Au",
"formula_anonymous": "ABC4",
"energy": -33.35716684,
"energy_per_atom": -5.559527806666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.35716684,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1810004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.376000Z",
"spacegroup": 216
},
{
"id": "mp-30507",
"created_at": "2022-09-04T14:44:15.875594Z",
"structure_string": "Ce1 Ir5\n1.0\n2.654249 -4.597295 0.000000\n2.654249 4.597295 0.000000\n0.000000 0.000000 4.355152\nCe Ir\n1 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.000000 Ir\n0.666667 0.333333 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Ir"
],
"chemical_system": "Ce-Ir",
"density": 17.204353083718015,
"density_atomic": 0.05645129417283184,
"volume": 106.28631438688262,
"volume_molar": 10.667852434990337,
"formula_full": "Ce1 Ir5",
"formula_reduced": "CeIr5",
"formula_anonymous": "AB5",
"energy": -52.32476543,
"energy_per_atom": -8.720794238333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.32476543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.946000Z",
"spacegroup": 191
},
{
"id": "mp-1194833",
"created_at": "2022-09-04T14:44:13.521326Z",
"structure_string": "P24 Ru8 W16 O120\n1.0\n0.004009 0.000000 -9.628878\n0.000000 -13.044571 0.000000\n-18.406602 6.522285 3.969280\nP Ru W O\n24 8 16 120\ndirect\n0.914937 0.422976 0.266157 P\n0.585063 0.156818 0.733843 P\n0.085063 0.577025 0.733843 P\n0.414937 0.843182 0.266157 P\n0.937111 0.909057 0.274239 P\n0.562889 0.634818 0.725761 P\n0.062889 0.090943 0.725761 P\n0.437111 0.365182 0.274239 P\n0.549470 0.140657 0.230029 P\n0.950530 0.910629 0.769971 P\n0.450530 0.859343 0.769971 P\n0.049470 0.089371 0.230029 P\n0.735502 0.936795 0.508487 P\n0.764498 0.428308 0.491513 P\n0.264498 0.063205 0.491513 P\n0.235502 0.571692 0.508487 P\n0.089141 0.580913 0.228398 P\n0.410859 0.352515 0.771602 P\n0.910859 0.419087 0.771602 P\n0.589141 0.647485 0.228398 P\n0.750000 0.929526 0.000000 P\n0.250000 0.070474 1.000000 P\n0.750000 0.432513 0.000000 P\n0.250000 0.567487 1.000000 P\n0.503439 0.258321 0.488640 Ru\n0.996561 0.769681 0.511360 Ru\n0.496561 0.741679 0.511360 Ru\n0.003439 0.230319 0.488640 Ru\n0.496957 0.245923 0.989127 Ru\n0.003043 0.256796 0.010873 Ru\n0.503043 0.754077 0.010873 Ru\n0.996957 0.743204 0.989127 Ru\n0.798399 0.197134 0.618741 W\n0.701601 0.578393 0.381259 W\n0.201601 0.802866 0.381259 W\n0.298399 0.421607 0.618741 W\n0.785048 0.188289 0.124245 W\n0.714952 0.064044 0.875755 W\n0.214952 0.811711 0.875755 W\n0.285048 0.935956 0.124245 W\n0.817797 0.686407 0.123664 W\n0.682203 0.562743 0.876336 W\n0.182203 0.313593 0.876336 W\n0.317797 0.437257 0.123664 W\n0.192915 0.322159 0.370566 W\n0.307085 0.951593 0.629434 W\n0.807085 0.677841 0.629434 W\n0.692915 0.048407 0.370566 W\n0.882840 0.901305 0.533516 O\n0.617160 0.367790 0.466484 O\n0.117160 0.098695 0.466484 O\n0.382840 0.632210 0.533516 O\n0.503571 0.254507 0.278419 O\n0.996429 0.976088 0.721581 O\n0.496429 0.745493 0.721581 O\n0.003571 0.023912 0.278419 O\n0.614217 0.357602 0.971035 O\n0.885783 0.386567 0.028965 O\n0.385783 0.642398 0.028965 O\n0.114217 0.613433 0.971035 O\n0.117837 0.654387 0.308532 O\n0.382163 0.345855 0.691468 O\n0.882163 0.345613 0.691468 O\n0.617837 0.654145 0.308532 O\n0.002443 0.472436 0.222397 O\n0.497557 0.250039 0.777603 O\n0.997557 0.527564 0.777603 O\n0.502443 0.749961 0.222397 O\n0.716699 0.044606 0.569958 O\n0.783301 0.474648 0.430042 O\n0.283301 0.955394 0.430042 O\n0.216699 0.525352 0.569958 O\n0.020329 0.380084 0.316099 O\n0.479671 0.063985 0.683901 O\n0.979671 0.619916 0.683901 O\n0.520329 0.936015 0.316099 O\n0.763510 0.470791 0.934491 O\n0.736490 0.536300 0.065509 O\n0.236490 0.529209 0.065509 O\n0.263510 0.463700 0.934491 O\n0.897373 0.836050 0.194425 O\n0.602627 0.641625 0.805575 O\n0.102627 0.163950 0.805575 O\n0.397373 0.358375 0.194425 O\n0.887211 0.876425 0.016236 O\n0.612789 0.860189 0.983764 O\n0.112789 0.123575 0.983764 O\n0.387211 0.139811 0.016236 O\n0.817410 0.331868 0.205925 O\n0.682590 0.125943 0.794075 O\n0.182590 0.668132 0.794075 O\n0.317410 0.874057 0.205925 O\n0.806015 0.931364 0.307187 O\n0.693985 0.624177 0.692813 O\n0.193985 0.068636 0.692813 O\n0.306015 0.375823 0.307187 O\n0.996071 0.629894 0.177377 O\n0.503929 0.452517 0.822623 O\n0.003929 0.370106 0.822623 O\n0.496071 0.547483 0.177377 O\n0.227960 0.542974 0.205435 O\n0.272040 0.337539 0.794565 O\n0.772040 0.457026 0.794565 O\n0.727960 0.662461 0.205435 O\n0.652012 0.100567 0.284011 O\n0.847988 0.816556 0.715989 O\n0.347988 0.899433 0.715989 O\n0.152012 0.183444 0.284011 O\n0.055492 0.863315 0.315895 O\n0.444508 0.547420 0.684105 O\n0.944508 0.136685 0.684105 O\n0.555492 0.452580 0.315895 O\n0.827060 0.509855 0.305333 O\n0.672940 0.204522 0.694667 O\n0.172940 0.490145 0.694667 O\n0.327060 0.795478 0.305333 O\n0.732698 0.966930 0.438520 O\n0.767302 0.528411 0.561480 O\n0.267302 0.033070 0.561480 O\n0.232698 0.471589 0.438520 O\n0.747362 0.033882 0.066058 O\n0.752638 0.967824 0.933942 O\n0.252638 0.966118 0.933942 O\n0.247362 0.032176 0.066058 O\n0.622714 0.159495 0.174452 O\n0.877286 0.985043 0.825548 O\n0.377286 0.840505 0.825548 O\n0.122714 0.014957 0.174452 O\n0.611691 0.854264 0.490870 O\n0.888309 0.363394 0.509130 O\n0.388309 0.145736 0.509130 O\n0.111691 0.636606 0.490870 O\n0.413011 0.067514 0.198372 O\n0.086989 0.869143 0.801628 O\n0.586989 0.932486 0.801628 O\n0.913011 0.130857 0.198372 O\n0.659048 0.249040 0.567448 O\n0.840952 0.681592 0.432552 O\n0.340952 0.750960 0.432552 O\n0.159048 0.318408 0.567448 O\n0.922430 0.697856 0.060358 O\n0.577570 0.637498 0.939642 O\n0.077570 0.302144 0.939642 O\n0.422430 0.362502 0.060358 O\n0.925056 0.190652 0.561714 O\n0.574944 0.628938 0.438286 O\n0.074944 0.809348 0.438286 O\n0.425056 0.371062 0.561714 O\n0.350252 0.273299 0.411654 O\n0.149748 0.861645 0.588346 O\n0.649748 0.726701 0.588346 O\n0.850252 0.138355 0.411654 O\n0.076529 0.279235 0.418784 O\n0.423471 0.860451 0.581216 O\n0.923471 0.720765 0.581216 O\n0.576529 0.139549 0.418784 O\n0.932537 0.211023 0.085182 O\n0.567463 0.125841 0.914818 O\n0.067463 0.788977 0.914818 O\n0.432537 0.874159 0.085182 O\n0.660612 0.742247 0.088393 O\n0.839388 0.653853 0.911607 O\n0.339388 0.257753 0.911607 O\n0.160612 0.346147 0.088393 O\n0.652752 0.234134 0.065744 O\n0.847248 0.168391 0.934256 O\n0.347248 0.765866 0.934256 O\n0.152752 0.831609 0.065744 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"P",
"Ru",
"W",
"O"
],
"chemical_system": "O-P-Ru-W",
"density": 4.606705239865907,
"density_atomic": 0.07267234415985395,
"volume": 2311.7459873106372,
"volume_molar": 8.2867022243749,
"formula_full": "P24 Ru8 W16 O120",
"formula_reduced": "P3RuW2O15",
"formula_anonymous": "AB2C3D15",
"energy": -1391.50320309,
"energy_per_atom": -8.28275716125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1238.05520309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0879476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.501000Z",
"spacegroup": 15
},
{
"id": "mp-1104380",
"created_at": "2022-09-04T14:44:15.889100Z",
"structure_string": "Nd2 Mg10 Ni2\n1.0\n4.144551 0.000000 0.000000\n-2.072275 5.212564 0.000000\n0.000000 0.000000 14.304070\nNd Mg Ni\n2 10 2\ndirect\n0.614545 0.229090 0.250000 Nd\n0.385455 0.770910 0.750000 Nd\n0.900838 0.801676 0.357975 Mg\n0.099162 0.198324 0.642025 Mg\n0.900838 0.801676 0.142025 Mg\n0.099162 0.198324 0.857975 Mg\n0.205565 0.411131 0.425639 Mg\n0.794435 0.588869 0.574361 Mg\n0.205565 0.411131 0.074361 Mg\n0.794435 0.588869 0.925639 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.316356 0.632711 0.250000 Ni\n0.683644 0.367289 0.750000 Ni\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ni"
],
"chemical_system": "Mg-Nd-Ni",
"density": 3.4870026480719183,
"density_atomic": 0.04530431001474171,
"volume": 309.021371155294,
"volume_molar": 13.292644249609886,
"formula_full": "Nd2 Mg10 Ni2",
"formula_reduced": "NdMg5Ni",
"formula_anonymous": "ABC5",
"energy": -39.12871708,
"energy_per_atom": -2.794908362857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.12871708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001649,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.380000Z",
"spacegroup": 63
},
{
"id": "mp-558794",
"created_at": "2022-09-04T14:44:15.901285Z",
"structure_string": "Cu8 B4 H20 O24\n1.0\n5.920000 0.000000 0.000000\n0.000000 8.830745 0.000000\n0.000000 0.000000 9.501556\nCu B H O\n8 4 20 24\ndirect\n0.998994 0.423304 0.248655 Cu\n0.001006 0.923304 0.251345 Cu\n0.498994 0.576696 0.751345 Cu\n0.501006 0.076696 0.748655 Cu\n0.498994 0.923304 0.251345 Cu\n0.501006 0.423304 0.248655 Cu\n0.998994 0.076696 0.748655 Cu\n0.001006 0.576696 0.751345 Cu\n0.250000 0.169457 0.007068 B\n0.750000 0.830543 0.992932 B\n0.250000 0.330543 0.507068 B\n0.750000 0.669457 0.492932 B\n0.922859 0.172551 0.013858 H\n0.750000 0.011511 0.450684 H\n0.422859 0.672551 0.486142 H\n0.422859 0.827449 0.986142 H\n0.750000 0.216033 0.343442 H\n0.750000 0.283967 0.843442 H\n0.577141 0.172551 0.013858 H\n0.250000 0.384163 0.848399 H\n0.250000 0.115837 0.348399 H\n0.750000 0.488489 0.950684 H\n0.250000 0.716033 0.156558 H\n0.750000 0.884163 0.651601 H\n0.577141 0.327449 0.513858 H\n0.250000 0.988489 0.549316 H\n0.922859 0.327449 0.513858 H\n0.250000 0.783967 0.656558 H\n0.077141 0.827449 0.986142 H\n0.750000 0.615837 0.151601 H\n0.250000 0.511511 0.049316 H\n0.077141 0.672551 0.486142 H\n0.250000 0.528260 0.153538 O\n0.250000 0.338600 0.362676 O\n0.750000 0.170803 0.862043 O\n0.250000 0.005563 0.365578 O\n0.050075 0.176178 0.082465 O\n0.750000 0.505563 0.134422 O\n0.250000 0.161400 0.862676 O\n0.949925 0.676178 0.417535 O\n0.050075 0.323822 0.582465 O\n0.550075 0.676178 0.417535 O\n0.750000 0.471740 0.846462 O\n0.449925 0.176178 0.082465 O\n0.949925 0.823822 0.917535 O\n0.250000 0.670803 0.637957 O\n0.750000 0.994437 0.634422 O\n0.250000 0.829197 0.137957 O\n0.750000 0.838600 0.137324 O\n0.449925 0.323822 0.582465 O\n0.250000 0.971740 0.653538 O\n0.750000 0.028260 0.346462 O\n0.250000 0.494437 0.865578 O\n0.750000 0.329197 0.362043 O\n0.550075 0.823822 0.917535 O\n0.750000 0.661400 0.637324 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Cu",
"B",
"H",
"O"
],
"chemical_system": "B-Cu-H-O",
"density": 3.195085830107097,
"density_atomic": 0.11273901702220379,
"volume": 496.72244338418244,
"volume_molar": 5.341665129840496,
"formula_full": "Cu8 B4 H20 O24",
"formula_reduced": "Cu2BH5O6",
"formula_anonymous": "AB2C5D6",
"energy": -325.73327655,
"energy_per_atom": -5.816665652678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.24527655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0021042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.868000Z",
"spacegroup": 62
},
{
"id": "mp-5676",
"created_at": "2022-09-04T14:44:15.907902Z",
"structure_string": "Mn1 Sb1 Pt1\n1.0\n0.000000 3.116327 3.116327\n3.116327 0.000000 3.116327\n3.116327 3.116327 0.000000\nMn Sb Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"Pt"
],
"chemical_system": "Mn-Pt-Sb",
"density": 10.199489763251329,
"density_atomic": 0.04956352563156053,
"volume": 60.52838174388652,
"volume_molar": 12.150347827889965,
"formula_full": "Mn1 Sb1 Pt1",
"formula_reduced": "MnSbPt",
"formula_anonymous": "ABC",
"energy": -20.64647917,
"energy_per_atom": -6.882159723333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.45447917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0061055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.289000Z",
"spacegroup": 216
},
{
"id": "mp-1205921",
"created_at": "2022-09-04T14:44:18.834010Z",
"structure_string": "Ce2 Si2 Os4 C2\n1.0\n1.977835 -5.587124 0.000000\n1.977835 5.587124 0.000000\n0.000000 0.000000 7.138044\nCe Si Os C\n2 2 4 2\ndirect\n0.552329 0.447671 0.250000 Ce\n0.447671 0.552329 0.750000 Ce\n0.272298 0.727702 0.250000 Si\n0.727702 0.272298 0.750000 Si\n0.834535 0.165465 0.057239 Os\n0.165465 0.834535 0.942761 Os\n0.165465 0.834535 0.557239 Os\n0.834535 0.165465 0.442761 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Si",
"Os",
"C"
],
"chemical_system": "C-Ce-Os-Si",
"density": 11.803220802693943,
"density_atomic": 0.06338878324959492,
"volume": 157.75661698103195,
"volume_molar": 9.500325532811807,
"formula_full": "Ce2 Si2 Os4 C2",
"formula_reduced": "CeSiOs2C",
"formula_anonymous": "ABCD2",
"energy": -91.08040307,
"energy_per_atom": -9.108040307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.08040307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.307000Z",
"spacegroup": 63
},
{
"id": "mp-569270",
"created_at": "2022-09-04T14:44:15.941958Z",
"structure_string": "V3 B4\n1.0\n-1.490558 1.521475 6.613524\n1.490558 -1.521475 6.613524\n1.490558 1.521475 -6.613524\nV B\n3 4\ndirect\n0.000000 0.500000 0.500000 V\n0.187467 0.187467 0.000000 V\n0.812533 0.812533 0.000000 V\n0.636421 0.636421 0.000000 B\n0.363579 0.363579 0.000000 B\n0.565545 0.065545 0.500000 B\n0.434455 0.934455 0.500000 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
"V",
"B"
],
"chemical_system": "B-V",
"density": 5.426880994553178,
"density_atomic": 0.11667865503017276,
"volume": 59.99383518939107,
"volume_molar": 5.16130457489649,
"formula_full": "V3 B4",
"formula_reduced": "V3B4",
"formula_anonymous": "A3B4",
"energy": -59.70064962,
"energy_per_atom": -8.528664231428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.70064962,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077288,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.179000Z",
"spacegroup": 71
},
{
"id": "mp-1180977",
"created_at": "2022-09-04T14:44:16.030604Z",
"structure_string": "K8 Os4 N8 O40\n1.0\n16.556963 0.000000 0.000000\n0.000000 7.236183 0.000000\n0.000000 2.061735 8.680683\nK Os N O\n8 4 8 40\ndirect\n0.150757 0.892707 0.281774 K\n0.650757 0.607293 0.718226 K\n0.849243 0.107293 0.718226 K\n0.349243 0.392707 0.281774 K\n0.397296 0.621997 0.686467 K\n0.897296 0.878003 0.313533 K\n0.602704 0.378003 0.313533 K\n0.102704 0.121997 0.686467 K\n0.975457 0.563792 0.830127 Os\n0.475457 0.936208 0.169873 Os\n0.024543 0.436208 0.169873 Os\n0.524543 0.063792 0.830127 Os\n0.049368 0.644870 0.618817 N\n0.549368 0.855130 0.381183 N\n0.950632 0.355130 0.381183 N\n0.450632 0.144870 0.618817 N\n0.855072 0.599945 0.718379 N\n0.355072 0.900055 0.281621 N\n0.144928 0.400055 0.281621 N\n0.644928 0.099945 0.718379 N\n0.254676 0.820012 0.853444 O\n0.754676 0.679988 0.146556 O\n0.745324 0.179988 0.146556 O\n0.245324 0.320012 0.853444 O\n0.198285 0.882541 0.933316 O\n0.698285 0.617459 0.066684 O\n0.801715 0.117459 0.066684 O\n0.301715 0.382541 0.933316 O\n0.070316 0.514808 0.962335 O\n0.570316 0.985192 0.037665 O\n0.929684 0.485192 0.037665 O\n0.429684 0.014808 0.962335 O\n0.091690 0.522939 0.579538 O\n0.591690 0.977061 0.420462 O\n0.908310 0.477061 0.420462 O\n0.408310 0.022939 0.579538 O\n0.051820 0.814857 0.544061 O\n0.551820 0.685143 0.455939 O\n0.948180 0.185143 0.455939 O\n0.448180 0.314857 0.544061 O\n0.972105 0.342450 0.778599 O\n0.472105 0.157550 0.221401 O\n0.027895 0.657550 0.221401 O\n0.527895 0.842450 0.778599 O\n0.967133 0.811448 0.808124 O\n0.467133 0.688552 0.191876 O\n0.032867 0.188552 0.191876 O\n0.532867 0.311448 0.808124 O\n0.806925 0.464564 0.752726 O\n0.306925 0.035436 0.247274 O\n0.193075 0.535436 0.247274 O\n0.693075 0.964564 0.752726 O\n0.832878 0.753150 0.631186 O\n0.332878 0.746850 0.368814 O\n0.167122 0.246850 0.368814 O\n0.667122 0.253150 0.631186 O\n0.244791 0.862386 0.701978 O\n0.744791 0.637614 0.298022 O\n0.755209 0.137614 0.298022 O\n0.255209 0.362386 0.701978 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Os",
"N",
"O"
],
"chemical_system": "K-N-O-Os",
"density": 2.9150295381202933,
"density_atomic": 0.05769087602211293,
"volume": 1040.025808881841,
"volume_molar": 10.438636358532175,
"formula_full": "K8 Os4 N8 O40",
"formula_reduced": "K2Os(NO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -361.20449946,
"energy_per_atom": -6.020074991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.20449946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4854802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.635000Z",
"spacegroup": 14
},
{
"id": "mp-571342",
"created_at": "2022-09-04T14:44:16.054862Z",
"structure_string": "Ti4 Ga8\n1.0\n-1.967528 1.967528 12.220067\n1.967528 -1.967528 12.220067\n1.967528 1.967528 -12.220067\nTi Ga\n4 8\ndirect\n0.326102 0.826102 0.500000 Ti\n0.173898 0.673898 0.500000 Ti\n0.576102 0.576102 0.000000 Ti\n0.423898 0.423898 0.000000 Ti\n0.088231 0.088231 0.000000 Ga\n0.661769 0.161769 0.500000 Ga\n0.911769 0.911769 0.000000 Ga\n0.838231 0.338231 0.500000 Ga\n0.750364 0.750364 0.000000 Ga\n0.500364 0.000364 0.500000 Ga\n0.999636 0.499636 0.500000 Ga\n0.249636 0.249636 0.000000 Ga\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ti",
"Ga"
],
"chemical_system": "Ga-Ti",
"density": 6.575088259695015,
"density_atomic": 0.06341701914387744,
"volume": 189.22365260932534,
"volume_molar": 9.496095592789153,
"formula_full": "Ti4 Ga8",
"formula_reduced": "TiGa2",
"formula_anonymous": "AB2",
"energy": -61.05921343,
"energy_per_atom": -5.088267785833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.05921343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008298,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.440000Z",
"spacegroup": 141
},
{
"id": "mp-680184",
"created_at": "2022-09-04T14:44:16.095446Z",
"structure_string": "Ta52 Se104\n1.0\n12.572450 -0.000001 0.000000\n-6.286224 10.888061 0.000000\n0.000000 0.000000 27.353532\nTa Se\n52 104\ndirect\n0.460744 0.845083 0.250000 Ta\n0.715285 0.784548 0.999964 Ta\n0.847302 0.361079 0.999371 Ta\n0.153189 0.614608 0.750000 Ta\n0.152698 0.638921 0.499372 Ta\n0.921488 0.690148 0.750000 Ta\n0.784548 0.069263 0.499964 Ta\n0.638921 0.486223 0.999371 Ta\n0.152698 0.638921 0.000629 Ta\n0.361079 0.513777 0.000629 Ta\n0.930737 0.715285 0.499964 Ta\n0.845083 0.384339 0.750000 Ta\n0.076366 0.309174 0.750000 Ta\n0.930737 0.715285 0.000036 Ta\n0.486223 0.847302 0.499372 Ta\n0.615661 0.460744 0.750000 Ta\n0.215452 0.930737 0.999964 Ta\n0.638921 0.486223 0.500629 Ta\n0.231341 0.921488 0.250000 Ta\n0.539256 0.154917 0.750000 Ta\n0.069263 0.284715 0.999964 Ta\n0.784548 0.069263 0.000036 Ta\n0.309174 0.232808 0.250000 Ta\n0.923634 0.690826 0.250000 Ta\n0.215452 0.930737 0.500036 Ta\n0.767192 0.076366 0.250000 Ta\n0.000000 0.000000 0.500000 Ta\n0.232808 0.923634 0.750000 Ta\n0.846811 0.385392 0.250000 Ta\n0.847302 0.361079 0.500629 Ta\n0.385392 0.538581 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.768659 0.078512 0.750000 Ta\n0.154917 0.615661 0.250000 Ta\n0.538581 0.153189 0.250000 Ta\n0.284715 0.215452 0.000036 Ta\n0.384339 0.539256 0.250000 Ta\n0.614608 0.461419 0.250000 Ta\n0.513777 0.152698 0.500629 Ta\n0.000000 0.000000 0.750000 Ta\n0.069263 0.284715 0.500036 Ta\n0.513777 0.152698 0.999371 Ta\n0.078512 0.309852 0.250000 Ta\n0.361079 0.513777 0.499372 Ta\n0.309852 0.231341 0.750000 Ta\n0.715285 0.784548 0.500036 Ta\n0.284715 0.215452 0.499964 Ta\n0.000000 0.000000 0.000000 Ta\n0.461419 0.846811 0.750000 Ta\n0.486223 0.847302 0.000629 Ta\n0.690148 0.768659 0.250000 Ta\n0.690826 0.767192 0.750000 Ta\n0.196245 0.485122 0.441814 Se\n0.876062 0.825549 0.934155 Se\n0.281588 0.794384 0.688652 Se\n0.711123 0.196245 0.558186 Se\n0.102585 0.743119 0.311364 Se\n0.803755 0.514878 0.941814 Se\n0.589073 0.025366 0.811278 Se\n0.563707 0.589073 0.188722 Se\n0.196245 0.485122 0.058186 Se\n0.564135 0.593348 0.556912 Se\n0.974634 0.563707 0.688722 Se\n0.333333 0.666667 0.311703 Se\n0.333333 0.666667 0.557240 Se\n0.949488 0.123938 0.934155 Se\n0.563707 0.589073 0.311278 Se\n0.718412 0.205616 0.311348 Se\n0.174451 0.050512 0.565845 Se\n0.050932 0.870715 0.810729 Se\n0.050512 0.876062 0.434155 Se\n0.180217 0.050932 0.189271 Se\n0.123938 0.174451 0.065845 Se\n0.406652 0.970787 0.556912 Se\n0.666667 0.333333 0.688297 Se\n0.666667 0.333333 0.811703 Se\n0.029213 0.435865 0.943088 Se\n0.593348 0.029213 0.443088 Se\n0.487205 0.281588 0.188652 Se\n0.205616 0.487205 0.688652 Se\n0.485122 0.288877 0.941814 Se\n0.050932 0.870715 0.689271 Se\n0.174451 0.050512 0.934155 Se\n0.436293 0.410927 0.811278 Se\n0.025366 0.436293 0.311278 Se\n0.333333 0.666667 0.942760 Se\n0.897415 0.256881 0.688636 Se\n0.281588 0.794384 0.811348 Se\n0.974634 0.563707 0.811278 Se\n0.564135 0.593348 0.943088 Se\n0.025366 0.436293 0.188722 Se\n0.640534 0.897415 0.188636 Se\n0.589073 0.025366 0.688722 Se\n0.803755 0.514878 0.558186 Se\n0.718412 0.205616 0.188652 Se\n0.870715 0.819783 0.310729 Se\n0.876062 0.825549 0.565845 Se\n0.514878 0.711123 0.441814 Se\n0.794384 0.512795 0.311348 Se\n0.749802 0.647524 0.435806 Se\n0.406652 0.970787 0.943088 Se\n0.593348 0.029213 0.056912 Se\n0.819783 0.949068 0.689271 Se\n0.123938 0.174451 0.434155 Se\n0.512795 0.718412 0.811348 Se\n0.666667 0.333333 0.442760 Se\n0.485122 0.288877 0.558186 Se\n0.512795 0.718412 0.688652 Se\n0.435865 0.406652 0.056912 Se\n0.794384 0.512795 0.188652 Se\n0.359466 0.102585 0.688636 Se\n0.250198 0.352476 0.564194 Se\n0.050512 0.876062 0.065845 Se\n0.102585 0.743119 0.188636 Se\n0.102278 0.749802 0.935806 Se\n0.647524 0.897722 0.935806 Se\n0.205616 0.487205 0.811348 Se\n0.970787 0.564135 0.443088 Se\n0.029213 0.435865 0.556912 Se\n0.487205 0.281588 0.311348 Se\n0.897415 0.256881 0.811364 Se\n0.970787 0.564135 0.056912 Se\n0.825549 0.949488 0.065845 Se\n0.825549 0.949488 0.434155 Se\n0.436293 0.410927 0.688722 Se\n0.129285 0.180217 0.689271 Se\n0.352476 0.102278 0.435806 Se\n0.743119 0.640534 0.811364 Se\n0.180217 0.050932 0.310729 Se\n0.819783 0.949068 0.810729 Se\n0.897722 0.250198 0.064194 Se\n0.129285 0.180217 0.810729 Se\n0.514878 0.711123 0.058186 Se\n0.333333 0.666667 0.188297 Se\n0.256881 0.359466 0.311364 Se\n0.743119 0.640534 0.688636 Se\n0.711123 0.196245 0.941814 Se\n0.640534 0.897415 0.311364 Se\n0.666667 0.333333 0.057240 Se\n0.949488 0.123938 0.565845 Se\n0.949068 0.129285 0.310729 Se\n0.410927 0.974634 0.188722 Se\n0.647524 0.897722 0.564194 Se\n0.102278 0.749802 0.564194 Se\n0.250198 0.352476 0.935806 Se\n0.897722 0.250198 0.435806 Se\n0.359466 0.102585 0.811364 Se\n0.410927 0.974634 0.311278 Se\n0.288877 0.803755 0.058186 Se\n0.870715 0.819783 0.189271 Se\n0.749802 0.647524 0.064194 Se\n0.435865 0.406652 0.443088 Se\n0.949068 0.129285 0.189271 Se\n0.352476 0.102278 0.064194 Se\n0.288877 0.803755 0.441814 Se\n0.256881 0.359466 0.188636 Se\n",
"nsites": 156,
"nelements": 2,
"elements": [
"Ta",
"Se"
],
"chemical_system": "Se-Ta",
"density": 7.814460352610975,
"density_atomic": 0.04166206034911782,
"volume": 3744.413951032627,
"volume_molar": 14.454735818478351,
"formula_full": "Ta52 Se104",
"formula_reduced": "TaSe2",
"formula_anonymous": "AB2",
"energy": -1155.50367062,
"energy_per_atom": -7.407074811666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1106.41567062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0155191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.746000Z",
"spacegroup": 176
},
{
"id": "mp-1033910",
"created_at": "2022-09-04T14:44:24.793207Z",
"structure_string": "Mg14 Nb1 Cd1 O16\n1.0\n8.695572 0.000000 -0.000000\n0.000000 8.767823 0.000000\n0.000000 0.000000 4.314172\nMg Nb Cd O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.252809 0.500000 Mg\n-0.000000 0.747191 0.500000 Mg\n0.500000 0.250318 0.500000 Mg\n0.500000 0.749682 0.500000 Mg\n0.255993 0.000000 0.500000 Mg\n0.256195 0.500000 0.500000 Mg\n0.744007 0.000000 0.500000 Mg\n0.743805 0.500000 0.500000 Mg\n0.255358 0.250684 0.000000 Mg\n0.255358 0.749316 -0.000000 Mg\n0.744642 0.250684 0.000000 Mg\n0.744642 0.749316 -0.000000 Mg\n-0.000000 0.000000 0.000000 Nb\n-0.000000 0.500000 0.000000 Cd\n0.262033 0.000000 0.000000 O\n0.267975 0.500000 0.000000 O\n0.737967 0.000000 -0.000000 O\n0.732025 0.500000 0.000000 O\n0.248934 0.249552 0.500000 O\n0.248934 0.750448 0.500000 O\n0.751066 0.249552 0.500000 O\n0.751066 0.750448 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.245231 0.000000 O\n-0.000000 0.754769 -0.000000 O\n0.500000 0.247865 -0.000000 O\n0.500000 0.752135 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-Nb-O",
"density": 4.046759381286703,
"density_atomic": 0.09728874320595401,
"volume": 328.9178063720903,
"volume_molar": 6.189966651384853,
"formula_full": "Mg14 Nb1 Cd1 O16",
"formula_reduced": "Mg14NbCdO16",
"formula_anonymous": "ABC14D16",
"energy": -201.06086578,
"energy_per_atom": -6.283152055625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.06886578,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.7139699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.789000Z",
"spacegroup": 47
}
]
}