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=nelements&page=12158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12156",
"results": [
{
"id": "mp-766955",
"created_at": "2022-09-04T14:48:00.025704Z",
"structure_string": "K6 Na2 Mn1 H24 W6 O36\n1.0\n7.275174 -6.596442 0.000000\n7.275174 6.596442 0.000000\n1.294143 0.000000 9.734803\nK Na Mn H W O\n6 2 1 24 6 36\ndirect\n0.667013 0.101497 0.667013 K\n0.898503 0.332987 0.332987 K\n0.667013 0.667013 0.101497 K\n0.332987 0.332987 0.898503 K\n0.101497 0.667013 0.667013 K\n0.332987 0.898503 0.332987 K\n0.739549 0.739548 0.739549 Na\n0.260452 0.260451 0.260451 Na\n0.000000 0.000000 0.000000 Mn\n0.901977 0.526405 0.901977 H\n0.473595 0.098023 0.098023 H\n0.517343 0.157145 0.398114 H\n0.842855 0.482657 0.601886 H\n0.352509 0.036986 0.036986 H\n0.963014 0.647491 0.963014 H\n0.398114 0.157145 0.517343 H\n0.842855 0.601886 0.482657 H\n0.601886 0.482657 0.842855 H\n0.517343 0.398114 0.157145 H\n0.098023 0.098023 0.473595 H\n0.036986 0.036986 0.352509 H\n0.963014 0.963014 0.647491 H\n0.901977 0.901977 0.526405 H\n0.398114 0.517343 0.157145 H\n0.482657 0.601886 0.842855 H\n0.601886 0.842855 0.482657 H\n0.157145 0.398114 0.517343 H\n0.036986 0.352509 0.036986 H\n0.647491 0.963014 0.963014 H\n0.482657 0.842855 0.601886 H\n0.157145 0.517343 0.398114 H\n0.098023 0.473595 0.098023 H\n0.526405 0.901977 0.901977 H\n0.754600 0.000000 0.245400 W\n0.754600 0.245400 0.000000 W\n0.245400 0.000000 0.754600 W\n0.000000 0.245400 0.754600 W\n0.245400 0.754600 0.000000 W\n0.000000 0.754600 0.245400 W\n0.873750 0.100199 0.873750 O\n0.899801 0.126250 0.126250 O\n0.708705 0.125196 0.368045 O\n0.874804 0.291295 0.631955 O\n0.909484 0.348051 0.909484 O\n0.651949 0.090516 0.090516 O\n0.708705 0.368045 0.125196 O\n0.631955 0.291295 0.874804 O\n0.898328 0.627898 0.898328 O\n0.372102 0.101672 0.101672 O\n0.416953 0.156279 0.416953 O\n0.843721 0.583047 0.583047 O\n0.874804 0.631955 0.291295 O\n0.368045 0.125196 0.708705 O\n0.126250 0.126250 0.899801 O\n0.101672 0.101672 0.372102 O\n0.583047 0.583047 0.843721 O\n0.898328 0.898328 0.627898 O\n0.090516 0.090516 0.651949 O\n0.416953 0.416953 0.156279 O\n0.909484 0.909484 0.348051 O\n0.873750 0.873750 0.100199 O\n0.631955 0.874804 0.291295 O\n0.125196 0.368045 0.708705 O\n0.583047 0.843721 0.583047 O\n0.156279 0.416953 0.416953 O\n0.101672 0.372102 0.101672 O\n0.627898 0.898328 0.898328 O\n0.291295 0.631955 0.874804 O\n0.368045 0.708705 0.125196 O\n0.348051 0.909484 0.909484 O\n0.090516 0.651949 0.090516 O\n0.291295 0.874804 0.631955 O\n0.125196 0.708705 0.368045 O\n0.100199 0.873750 0.873750 O\n0.126250 0.899801 0.126250 O\n",
"nsites": 75,
"nelements": 6,
"elements": [
"K",
"Na",
"Mn",
"H",
"W",
"O"
],
"chemical_system": "H-K-Mn-Na-O-W",
"density": 3.623227517436476,
"density_atomic": 0.08026957572582254,
"volume": 934.3515188890262,
"volume_molar": 7.502395154759353,
"formula_full": "K6 Na2 Mn1 H24 W6 O36",
"formula_reduced": "K6Na2MnH24(WO6)6",
"formula_anonymous": "AB2C6D6E24F36",
"energy": -488.7493960400001,
"energy_per_atom": -6.516658613866667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.72139604,
"band_gap": 2.1123000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9546062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.005000Z",
"spacegroup": 166
},
{
"id": "mp-1199704",
"created_at": "2022-09-04T14:48:04.628841Z",
"structure_string": "Na4 Pr4 P8 H16 C4 O28\n1.0\n0.001736 0.000000 6.768181\n6.889403 0.000000 -0.102923\n0.000000 15.955218 0.000000\nNa Pr P H C O\n4 4 8 16 4 28\ndirect\n0.146482 0.715378 0.489665 Na\n0.353518 0.284622 0.989665 Na\n0.853518 0.284622 0.510335 Na\n0.646482 0.715378 0.010335 Na\n0.595384 0.839244 0.605149 Pr\n0.904616 0.160756 0.105149 Pr\n0.404616 0.160756 0.394851 Pr\n0.095384 0.839244 0.894851 Pr\n0.645368 0.670122 0.419028 P\n0.854632 0.329878 0.919028 P\n0.354632 0.329878 0.580972 P\n0.145368 0.670122 0.080972 P\n0.098092 0.002915 0.660606 P\n0.401908 0.997085 0.160606 P\n0.901908 0.997085 0.339394 P\n0.598092 0.002915 0.839394 P\n0.934597 0.695858 0.713373 H\n0.565403 0.304142 0.213373 H\n0.065403 0.304142 0.286627 H\n0.434597 0.695858 0.786627 H\n0.898038 0.517361 0.652193 H\n0.601962 0.482639 0.152193 H\n0.101962 0.482639 0.347807 H\n0.398038 0.517361 0.847807 H\n0.864542 0.654370 0.299800 H\n0.635458 0.345629 0.799800 H\n0.135458 0.345629 0.700200 H\n0.364542 0.654370 0.200200 H\n0.653754 0.792555 0.279269 H\n0.846246 0.207445 0.779269 H\n0.346246 0.207445 0.720731 H\n0.153754 0.792555 0.220731 H\n0.769472 0.767072 0.326202 C\n0.730528 0.232928 0.826202 C\n0.230528 0.232928 0.673798 C\n0.269472 0.767072 0.173798 C\n0.235492 0.872320 0.609635 O\n0.264508 0.127680 0.109635 O\n0.764508 0.127680 0.390365 O\n0.735492 0.872320 0.890365 O\n0.901654 0.040233 0.614048 O\n0.598346 0.959767 0.114048 O\n0.098346 0.959767 0.385952 O\n0.401654 0.040233 0.885952 O\n0.491421 0.822563 0.449524 O\n0.008579 0.177437 0.949524 O\n0.508579 0.177437 0.550476 O\n0.991421 0.822563 0.050476 O\n0.798624 0.646314 0.490774 O\n0.701376 0.353686 0.990774 O\n0.201376 0.353686 0.509226 O\n0.298624 0.646314 0.009226 O\n0.545212 0.480602 0.393035 O\n0.954788 0.519398 0.893035 O\n0.454788 0.519398 0.606965 O\n0.045212 0.480602 0.106965 O\n0.831123 0.615631 0.685023 O\n0.668877 0.384369 0.185023 O\n0.168877 0.384369 0.314977 O\n0.331123 0.615631 0.814977 O\n0.056256 0.916224 0.748577 O\n0.443744 0.083776 0.248577 O\n0.943744 0.083776 0.251423 O\n0.556256 0.916224 0.751423 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Na",
"Pr",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-P-Pr",
"density": 3.1594470238504364,
"density_atomic": 0.08602447149394123,
"volume": 743.9743469334487,
"volume_molar": 7.000497248534849,
"formula_full": "Na4 Pr4 P8 H16 C4 O28",
"formula_reduced": "NaPrP2H4CO7",
"formula_anonymous": "ABCD2E4F7",
"energy": -433.54956733,
"energy_per_atom": -6.77421198953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.31356733,
"band_gap": 4.8135,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.020000Z",
"spacegroup": 14
},
{
"id": "mp-1236169",
"created_at": "2022-09-04T14:47:58.207094Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.156986 3.197605 -1.972043\n4.320978 -3.402122 -1.957759\n0.054000 0.013561 -8.314844\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.591300 0.400361 0.526275 K\n0.134910 0.858271 0.496616 Li\n0.004193 0.485039 0.975022 Ni\n0.501954 0.003801 0.000466 Ni\n0.668697 0.690480 0.806703 H\n0.296234 0.338409 0.205226 H\n0.470828 0.491244 0.014679 H\n0.903910 0.942189 0.257122 Se\n0.111944 0.034383 0.748514 Se\n0.787848 0.837959 0.476313 O\n0.190712 0.167020 0.523893 O\n0.234793 0.849902 0.231391 O\n0.807241 0.256195 0.205324 O\n0.777826 0.159036 0.802820 O\n0.153064 0.709159 0.738945 O\n0.633620 0.657423 0.935187 O\n0.338624 0.362764 0.076619 O\n0.806854 0.810714 0.146759 O\n0.218925 0.198175 0.863127 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Li",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-Ni-O-Se",
"density": 3.4702411455975417,
"density_atomic": 0.08197706643507364,
"volume": 231.77213855350777,
"volume_molar": 7.346128645344456,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -106.50258944,
"energy_per_atom": -5.605399444210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.55058944,
"band_gap": 0.2227000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9993001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.110000Z",
"spacegroup": 1
},
{
"id": "mp-744001",
"created_at": "2022-09-04T14:48:03.540265Z",
"structure_string": "Fe4 H26 C12 N2 Cl4 O22\n1.0\n7.565868 4.678153 0.000000\n-7.565868 4.678153 0.000000\n0.000000 4.255964 11.910318\nFe H C N Cl O\n4 26 12 2 4 22\ndirect\n0.076417 0.663111 0.834597 Fe\n0.663111 0.076417 0.334597 Fe\n0.022824 0.928339 0.608112 Fe\n0.928339 0.022824 0.108112 Fe\n0.934818 0.607556 0.680539 H\n0.607556 0.934818 0.180539 H\n0.441369 0.192901 0.673062 H\n0.192901 0.441369 0.173062 H\n0.460911 0.140686 0.800880 H\n0.140686 0.460911 0.300880 H\n0.636901 0.303981 0.697548 H\n0.303981 0.636901 0.197548 H\n0.875868 0.499903 0.347182 H\n0.499903 0.875868 0.847182 H\n0.996399 0.655005 0.388894 H\n0.655005 0.996399 0.888894 H\n0.901093 0.328368 0.672089 H\n0.328368 0.901093 0.172089 H\n0.889926 0.424423 0.555487 H\n0.424423 0.889926 0.055487 H\n0.304622 0.310859 0.779878 H\n0.310859 0.304622 0.279878 H\n0.505256 0.485744 0.682402 H\n0.485744 0.505256 0.182402 H\n0.472418 0.529128 0.873920 H\n0.529128 0.472418 0.373920 H\n0.657335 0.502127 0.831961 H\n0.502127 0.657335 0.331961 H\n0.458501 0.324119 0.931177 H\n0.324119 0.458501 0.431177 H\n0.898753 0.768462 0.993458 C\n0.768462 0.898753 0.493458 C\n0.087164 0.922965 0.939081 C\n0.922965 0.087164 0.439081 C\n0.933946 0.297129 0.940625 C\n0.297129 0.933946 0.440625 C\n0.056876 0.391332 0.007160 C\n0.391332 0.056876 0.507160 C\n0.448160 0.375416 0.759146 C\n0.375416 0.448160 0.259146 C\n0.513584 0.435203 0.855001 C\n0.435203 0.513584 0.355001 C\n0.499986 0.245071 0.731394 N\n0.245071 0.499986 0.231394 N\n0.342752 0.726903 0.725791 Cl\n0.726903 0.342752 0.225791 Cl\n0.944773 0.056152 0.731570 Cl\n0.056152 0.944773 0.231570 Cl\n0.977109 0.708993 0.711838 O\n0.708993 0.977109 0.211838 O\n0.857750 0.636874 0.956911 O\n0.636874 0.857750 0.456911 O\n0.185391 0.904200 0.862283 O\n0.904200 0.185391 0.362283 O\n0.802029 0.788416 0.070476 O\n0.788416 0.802029 0.570476 O\n0.131719 0.056281 0.974043 O\n0.056281 0.131719 0.474043 O\n0.851970 0.131695 0.972676 O\n0.131695 0.851970 0.472676 O\n0.074436 0.293684 0.085556 O\n0.293684 0.074436 0.585556 O\n0.131882 0.556402 0.979274 O\n0.556402 0.131882 0.479274 O\n0.926886 0.395935 0.857762 O\n0.395935 0.926886 0.357762 O\n0.956184 0.531172 0.393900 O\n0.531172 0.956184 0.893900 O\n0.856800 0.402098 0.638057 O\n0.402098 0.856800 0.138057 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.803157817142329,
"density_atomic": 0.08302550117749255,
"volume": 843.1144528757914,
"volume_molar": 7.253362731440575,
"formula_full": "Fe4 H26 C12 N2 Cl4 O22",
"formula_reduced": "Fe2H13C6NCl2O11",
"formula_anonymous": "AB2C2D6E11F13",
"energy": -443.4853937200001,
"energy_per_atom": -6.33550562457143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.16939372,
"band_gap": 2.3056,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.999011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.151000Z",
"spacegroup": 9
},
{
"id": "mp-698440",
"created_at": "2022-09-04T14:47:58.708007Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n10.236609 0.000000 0.000000\n0.000000 8.459422 0.000000\n0.000000 1.191877 8.848156\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.947217 0.347863 0.754340 Si\n0.447217 0.152137 0.245660 Si\n0.052783 0.652137 0.245660 Si\n0.552783 0.847863 0.754340 Si\n0.929656 0.414092 0.057464 B\n0.429656 0.085908 0.942536 B\n0.070344 0.585908 0.942536 B\n0.570344 0.914092 0.057464 B\n0.105714 0.328032 0.950085 H\n0.605714 0.171968 0.049915 H\n0.894286 0.671968 0.049915 H\n0.394286 0.828032 0.950085 H\n0.002712 0.441182 0.557438 C\n0.502712 0.058818 0.442562 C\n0.997288 0.558818 0.442562 C\n0.497288 0.941182 0.557438 C\n0.053931 0.284295 0.589245 C\n0.553931 0.215705 0.410755 C\n0.946069 0.715705 0.410755 C\n0.446069 0.784295 0.589245 C\n0.036438 0.167869 0.696342 C\n0.536438 0.332131 0.303658 C\n0.963562 0.832131 0.303658 C\n0.463562 0.667869 0.696342 C\n0.031033 0.407920 0.920600 N\n0.531033 0.092080 0.079400 N\n0.968967 0.592080 0.079400 N\n0.468967 0.907920 0.920600 N\n0.954587 0.262121 0.215270 Cl\n0.454587 0.237879 0.784730 Cl\n0.045413 0.737879 0.784730 Cl\n0.545413 0.762121 0.215270 Cl\n0.760552 0.414518 0.975752 Cl\n0.260552 0.085482 0.024248 Cl\n0.239448 0.585482 0.024248 Cl\n0.739448 0.914518 0.975752 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Si",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 1.3943715898295794,
"density_atomic": 0.046984317673745384,
"volume": 766.2131064663015,
"volume_molar": 12.817342164713706,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
"formula_reduced": "SiBHC3NCl2",
"formula_anonymous": "ABCDE2F3",
"energy": -219.34939916,
"energy_per_atom": -6.093038865555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.99339916,
"band_gap": 0.7866,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.938000Z",
"spacegroup": 14
},
{
"id": "mp-605173",
"created_at": "2022-09-04T14:48:04.520698Z",
"structure_string": "As12 H36 Rh4 C12 Br12 O12\n1.0\n9.234999 0.000000 0.000000\n0.000000 9.344933 0.000000\n0.000000 6.665418 15.949005\nAs H Rh C Br O\n12 36 4 12 12 12\ndirect\n0.856083 0.271551 0.070470 As\n0.080120 0.550199 0.119764 As\n0.715729 0.621454 0.525035 As\n0.419880 0.550199 0.619764 As\n0.215729 0.378546 0.974965 As\n0.580120 0.449801 0.380236 As\n0.784271 0.621454 0.025035 As\n0.643917 0.271551 0.570470 As\n0.919880 0.449801 0.880236 As\n0.356083 0.728449 0.429530 As\n0.284271 0.378546 0.474965 As\n0.143917 0.728449 0.929530 As\n0.737307 0.409858 0.783542 H\n0.245677 0.982992 0.410989 H\n0.584624 0.817757 0.985585 H\n0.254323 0.982992 0.910989 H\n0.602472 0.293113 0.291917 H\n0.871677 0.126741 0.630539 H\n0.897528 0.293113 0.791917 H\n0.600084 0.499210 0.228442 H\n0.784702 0.025985 0.189390 H\n0.762693 0.409858 0.283542 H\n0.976807 0.634650 0.563030 H\n0.915376 0.817757 0.485585 H\n0.262693 0.590142 0.216458 H\n0.865634 0.762506 0.594510 H\n0.715298 0.025985 0.689390 H\n0.100084 0.500790 0.271558 H\n0.397528 0.706887 0.708083 H\n0.899916 0.499210 0.728442 H\n0.102472 0.706887 0.208083 H\n0.634366 0.762506 0.094510 H\n0.476807 0.365350 0.936970 H\n0.128323 0.873259 0.369461 H\n0.134366 0.237494 0.405490 H\n0.371677 0.873259 0.869461 H\n0.023193 0.365350 0.436970 H\n0.284702 0.974015 0.310610 H\n0.237307 0.590142 0.716458 H\n0.415376 0.182243 0.014415 H\n0.084624 0.182243 0.514415 H\n0.365634 0.237494 0.905490 H\n0.628323 0.126741 0.130539 H\n0.745677 0.017008 0.089011 H\n0.523193 0.634650 0.063030 H\n0.754323 0.017008 0.589011 H\n0.399916 0.500790 0.771558 H\n0.215298 0.974015 0.810610 H\n0.599466 0.696030 0.391803 Rh\n0.900534 0.696030 0.891803 Rh\n0.400534 0.303970 0.608197 Rh\n0.099466 0.303970 0.108197 Rh\n0.643996 0.407739 0.284272 C\n0.260803 0.912364 0.873064 C\n0.739197 0.087636 0.126936 C\n0.110101 0.278540 0.455654 C\n0.389899 0.278540 0.955654 C\n0.856004 0.407739 0.784272 C\n0.610101 0.721460 0.044346 C\n0.239197 0.912364 0.373064 C\n0.889899 0.721460 0.544346 C\n0.356004 0.592261 0.715728 C\n0.760803 0.087636 0.626936 C\n0.143996 0.592261 0.215728 C\n0.641326 0.688701 0.841910 Br\n0.141326 0.311299 0.658090 Br\n0.127803 0.034595 0.104481 Br\n0.358674 0.311299 0.158090 Br\n0.858674 0.688701 0.341910 Br\n0.627803 0.965405 0.395519 Br\n0.511704 0.206807 0.755244 Br\n0.372197 0.034595 0.604481 Br\n0.872197 0.965405 0.895519 Br\n0.011704 0.793193 0.744756 Br\n0.988296 0.206807 0.255244 Br\n0.488296 0.793193 0.244756 Br\n0.729330 0.419510 0.072497 O\n0.270670 0.580490 0.927503 O\n0.102271 0.371416 0.890736 O\n0.329416 0.708390 0.537330 O\n0.770670 0.419510 0.572497 O\n0.170584 0.708390 0.037330 O\n0.670584 0.291610 0.462670 O\n0.397729 0.371416 0.390736 O\n0.897729 0.628584 0.109264 O\n0.602271 0.628584 0.609264 O\n0.829416 0.291610 0.962670 O\n0.229330 0.580490 0.427503 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"As",
"H",
"Rh",
"C",
"Br",
"O"
],
"chemical_system": "As-Br-C-H-O-Rh",
"density": 3.1873135627196327,
"density_atomic": 0.06393461189766397,
"volume": 1376.406259270893,
"volume_molar": 9.419218450311789,
"formula_full": "As12 H36 Rh4 C12 Br12 O12",
"formula_reduced": "As3H9RhC3(BrO)3",
"formula_anonymous": "AB3C3D3E3F9",
"energy": -453.69163246,
"energy_per_atom": -5.1555867325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.03963246,
"band_gap": 2.0141,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.181344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.985000Z",
"spacegroup": 14
},
{
"id": "mp-1225237",
"created_at": "2022-09-04T14:48:03.661678Z",
"structure_string": "Ga2 P4 C6 N4 O16 F2\n1.0\n5.260936 -7.938595 0.000000\n5.260936 7.938595 0.000000\n0.000000 0.000000 7.322308\nGa P C N O F\n2 4 6 4 16 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.730290 0.000098 0.750000 P\n0.000098 0.730290 0.250000 P\n0.269710 0.999902 0.250000 P\n0.999902 0.269710 0.750000 P\n0.600328 0.399672 0.750000 C\n0.399672 0.600328 0.250000 C\n0.486552 0.266323 0.750000 C\n0.266323 0.486552 0.250000 C\n0.513448 0.733677 0.250000 C\n0.733677 0.513448 0.750000 C\n0.383851 0.142934 0.750000 N\n0.142934 0.383851 0.250000 N\n0.616149 0.857066 0.250000 N\n0.857066 0.616149 0.750000 N\n0.785603 0.943674 0.577719 O\n0.943674 0.785603 0.422281 O\n0.785603 0.943674 0.922281 O\n0.943674 0.785603 0.077719 O\n0.214397 0.056326 0.422281 O\n0.056326 0.214397 0.577719 O\n0.214397 0.056326 0.077719 O\n0.056326 0.214397 0.922281 O\n0.559521 0.955160 0.750000 O\n0.955160 0.559521 0.250000 O\n0.440479 0.044840 0.250000 O\n0.044840 0.440479 0.750000 O\n0.814142 0.185858 0.750000 O\n0.185858 0.814142 0.250000 O\n0.218444 0.781556 0.750000 O\n0.781556 0.218444 0.250000 O\n0.047685 0.952315 0.750000 F\n0.952315 0.047685 0.250000 F\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Ga",
"P",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-Ga-N-O-P",
"density": 1.8608901812246477,
"density_atomic": 0.05558969148207843,
"volume": 611.624189548907,
"volume_molar": 10.833196946130702,
"formula_full": "Ga2 P4 C6 N4 O16 F2",
"formula_reduced": "GaP2C3N2O8F",
"formula_anonymous": "ABC2D2E3F8",
"energy": -233.50836959,
"energy_per_atom": -6.867893223235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.14836959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2640114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.706000Z",
"spacegroup": 63
},
{
"id": "mp-1177412",
"created_at": "2022-09-04T14:47:59.539417Z",
"structure_string": "Li4 Mn3 Fe2 Sn1 P6 O24\n1.0\n8.591331 0.000000 0.000000\n3.894466 7.740066 0.000000\n3.909790 2.473226 7.371349\nLi Mn Fe Sn P O\n4 3 2 1 6 24\ndirect\n0.255218 0.646241 0.848413 Li\n0.706336 0.354124 0.151686 Li\n0.361114 0.148297 0.706923 Li\n0.147447 0.702838 0.361078 Li\n0.848628 0.850745 0.847028 Mn\n0.652405 0.650552 0.647867 Mn\n0.345739 0.342759 0.345539 Mn\n0.983538 0.996292 0.996214 Fe\n0.510127 0.500736 0.498063 Fe\n0.148249 0.148439 0.153403 Sn\n0.753784 0.055557 0.444904 P\n0.434219 0.749827 0.052401 P\n0.069326 0.450572 0.756882 P\n0.940635 0.559151 0.256387 P\n0.560010 0.252592 0.944066 P\n0.253125 0.943720 0.561855 P\n0.901228 0.499960 0.707608 O\n0.695370 0.902133 0.471217 O\n0.940700 0.739192 0.095180 O\n0.434646 0.695267 0.907886 O\n0.990865 0.395760 0.190490 O\n0.749171 0.568222 0.398028 O\n0.746445 0.101749 0.923277 O\n0.548936 0.409395 0.763234 O\n0.832581 0.016059 0.587202 O\n0.393237 0.749603 0.577169 O\n0.900725 0.091002 0.240565 O\n0.592441 0.817863 0.991987 O\n0.398771 0.179330 0.997641 O\n0.101560 0.925134 0.749164 O\n0.601329 0.247371 0.425684 O\n0.189833 0.991731 0.398181 O\n0.425970 0.597653 0.242716 O\n0.235015 0.902004 0.094656 O\n0.256114 0.425638 0.598524 O\n0.059053 0.587800 0.827381 O\n0.531735 0.318931 0.094003 O\n0.092552 0.246821 0.902580 O\n0.324798 0.091089 0.532378 O\n0.087028 0.524853 0.333540 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P-Sn",
"density": 3.363268469978409,
"density_atomic": 0.0816033339195102,
"volume": 490.1760513786627,
"volume_molar": 7.379772946458247,
"formula_full": "Li4 Mn3 Fe2 Sn1 P6 O24",
"formula_reduced": "Li4Mn3Fe2Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -305.63409883,
"energy_per_atom": -7.6408524707500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.63009883,
"band_gap": 2.0245999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0182459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.037000Z",
"spacegroup": 1
},
{
"id": "mp-1391247",
"created_at": "2022-09-04T14:47:59.653756Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.223928 0.000000 0.000000\n-0.941923 5.261605 0.000000\n-1.726507 -2.960614 6.503697\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.774578 0.408511 0.152279 Li\n0.000626 0.005097 0.996516 Mn\n0.998072 0.997445 0.504622 V\n0.319167 0.641991 0.231405 P\n0.673640 0.357276 0.773438 P\n0.644045 0.938946 0.342771 H\n0.353317 0.036605 0.662231 H\n0.142450 0.975724 0.718533 O\n0.283203 0.810709 0.380763 O\n0.722294 0.658230 0.646685 O\n0.633427 0.746897 0.071394 O\n0.105434 0.652421 0.135396 O\n0.868598 0.345195 0.886083 O\n0.362782 0.243474 0.930878 O\n0.291963 0.342106 0.346465 O\n0.726763 0.195604 0.618486 O\n0.848595 0.045604 0.277526 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1283621399873107,
"density_atomic": 0.09509839723801856,
"volume": 178.76221359915536,
"volume_molar": 6.332536546254706,
"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -58.66128462,
"energy_per_atom": -3.450663801176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.28528462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5889965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.819000Z",
"spacegroup": 1
},
{
"id": "mp-759013",
"created_at": "2022-09-04T14:39:11.859641Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.208198 0.000000 0.000000\n-2.492084 6.933405 0.000000\n-1.209491 -3.289736 9.867195\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.575619 0.647651 0.792404 Li\n0.424381 0.352349 0.207596 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.498755 0.046423 0.823475 P\n0.997221 0.445902 0.675277 P\n0.002779 0.554098 0.324723 P\n0.501245 0.953577 0.176525 P\n0.323232 0.314835 0.968091 H\n0.164322 0.175573 0.513222 H\n0.835678 0.824427 0.486778 H\n0.676768 0.685165 0.031909 H\n0.822878 0.696395 0.978354 O\n0.637917 0.282081 0.903934 O\n0.116707 0.482189 0.828395 O\n0.247084 0.950542 0.878782 O\n0.711256 0.945325 0.837043 O\n0.775802 0.539509 0.666250 O\n0.256714 0.555194 0.626350 O\n0.399656 0.020464 0.672468 O\n0.877425 0.215225 0.594092 O\n0.344186 0.203546 0.484699 O\n0.655814 0.796454 0.515301 O\n0.122575 0.784775 0.405908 O\n0.600344 0.979536 0.327532 O\n0.743286 0.444806 0.373650 O\n0.224198 0.460491 0.333750 O\n0.288744 0.054675 0.162957 O\n0.752916 0.049458 0.121218 O\n0.883293 0.517811 0.171605 O\n0.362083 0.717919 0.096066 O\n0.177122 0.303605 0.021646 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.11160527888524,
"density_atomic": 0.09542257903170544,
"volume": 356.30979947317337,
"volume_molar": 6.311022842925953,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.07662721,
"energy_per_atom": -7.561077270882354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.93862721,
"band_gap": 1.1987,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.084000Z",
"spacegroup": 2
},
{
"id": "mp-1173558",
"created_at": "2022-09-04T14:39:12.556660Z",
"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n6.429409 6.108726 0.000000\n-6.429409 6.108726 0.000000\n0.000000 2.722486 6.004251\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.500668 0.499548 0.251188 Na\n0.500452 0.499332 0.748812 Na\n0.265815 0.734185 0.500000 Mn\n0.730144 0.269856 0.000000 Mn\n0.374098 0.066154 0.612356 Mn\n0.933846 0.625902 0.387644 Mn\n0.618656 0.936063 0.883214 Fe\n0.063937 0.381344 0.116786 Fe\n0.989844 0.010156 0.500000 Ag\n0.014665 0.985335 0.000000 Ag\n0.714568 0.285432 0.500000 P\n0.288408 0.711592 0.000000 P\n0.651933 0.872958 0.379245 P\n0.127042 0.348067 0.620755 P\n0.349027 0.130055 0.119049 P\n0.869945 0.650973 0.880951 P\n0.603184 0.948996 0.570412 O\n0.051004 0.396816 0.429588 O\n0.408393 0.049496 0.933999 O\n0.950504 0.591607 0.066001 O\n0.549829 0.262892 0.473578 O\n0.737108 0.450171 0.526422 O\n0.464675 0.738253 0.997055 O\n0.261747 0.535325 0.002945 O\n0.258836 0.819232 0.788430 O\n0.180768 0.741164 0.211570 O\n0.736486 0.162895 0.714488 O\n0.837105 0.263514 0.285512 O\n0.319346 0.000664 0.348263 O\n0.999336 0.680654 0.651737 O\n0.658116 0.997182 0.149527 O\n0.002818 0.341884 0.850473 O\n0.273443 0.469481 0.568974 O\n0.530519 0.726557 0.431026 O\n0.727308 0.527172 0.924512 O\n0.472828 0.272692 0.075488 O\n0.163290 0.174562 0.645107 O\n0.825438 0.836710 0.354893 O\n0.811591 0.816721 0.881407 O\n0.183279 0.188409 0.118593 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Fe",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Fe-Mn-Na-O-P",
"density": 4.094615804133742,
"density_atomic": 0.08481046746393518,
"volume": 471.6398953585488,
"volume_molar": 7.10070459470213,
"formula_full": "Na2 Mn4 Fe2 Ag2 P6 O24",
"formula_reduced": "NaMn2FeAg(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -306.90818222,
"energy_per_atom": -7.6727045555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.23618222,
"band_gap": 1.1417000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0040254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.600000Z",
"spacegroup": 5
},
{
"id": "mp-1196532",
"created_at": "2022-09-04T14:39:14.446689Z",
"structure_string": "K2 Ca8 Si16 H32 O56 F2\n1.0\n9.066717 0.000000 0.000000\n0.000000 9.066717 0.000000\n0.000000 0.000000 16.012845\nK Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.745743 0.610035 0.500000 Ca\n0.254257 0.389965 0.500000 Ca\n0.754257 0.110035 0.000000 Ca\n0.245743 0.889965 0.000000 Ca\n0.610035 0.254257 0.500000 Ca\n0.389965 0.745743 0.500000 Ca\n0.110035 0.245743 0.000000 Ca\n0.889965 0.754257 0.000000 Ca\n0.586675 0.725805 0.310257 Si\n0.413325 0.274195 0.310257 Si\n0.913325 0.225805 0.810257 Si\n0.086675 0.774195 0.810257 Si\n0.725805 0.413325 0.310257 Si\n0.274195 0.586675 0.310257 Si\n0.225805 0.086675 0.810257 Si\n0.774195 0.913325 0.810257 Si\n0.413325 0.274195 0.689743 Si\n0.586675 0.725805 0.689743 Si\n0.086675 0.774195 0.189743 Si\n0.913325 0.225805 0.189743 Si\n0.274195 0.586675 0.689743 Si\n0.725805 0.413325 0.689743 Si\n0.774195 0.913325 0.189743 Si\n0.225805 0.086675 0.189743 Si\n0.671225 0.948523 0.411295 H\n0.328775 0.051477 0.411295 H\n0.828775 0.448523 0.911295 H\n0.171225 0.551477 0.911295 H\n0.948523 0.328775 0.411295 H\n0.051477 0.671225 0.411295 H\n0.448523 0.171225 0.911295 H\n0.551477 0.828775 0.911295 H\n0.328775 0.051477 0.588705 H\n0.671225 0.948523 0.588705 H\n0.171225 0.551477 0.088705 H\n0.828775 0.448523 0.088705 H\n0.051477 0.671225 0.588705 H\n0.948523 0.328775 0.588705 H\n0.551477 0.828775 0.088705 H\n0.448523 0.171225 0.088705 H\n0.925831 0.721875 0.351209 H\n0.074169 0.278125 0.351209 H\n0.574169 0.221875 0.851209 H\n0.425831 0.778125 0.851209 H\n0.721875 0.074169 0.351209 H\n0.278125 0.925831 0.351209 H\n0.221875 0.425831 0.851209 H\n0.778125 0.574169 0.851209 H\n0.074169 0.278125 0.648791 H\n0.925831 0.721875 0.648791 H\n0.425831 0.778125 0.148791 H\n0.574169 0.221875 0.148791 H\n0.278125 0.925831 0.648791 H\n0.721875 0.074169 0.648791 H\n0.778125 0.574169 0.148791 H\n0.221875 0.425831 0.148791 H\n0.637245 0.862755 0.250000 O\n0.362755 0.137245 0.250000 O\n0.862755 0.362755 0.750000 O\n0.137245 0.637245 0.750000 O\n0.862755 0.362755 0.250000 O\n0.137245 0.637245 0.250000 O\n0.362755 0.137245 0.750000 O\n0.637245 0.862755 0.750000 O\n0.689906 0.584168 0.282188 O\n0.310094 0.415832 0.282188 O\n0.810094 0.084168 0.782188 O\n0.189906 0.915832 0.782188 O\n0.584168 0.310094 0.282188 O\n0.415832 0.689906 0.282188 O\n0.084168 0.189906 0.782188 O\n0.915832 0.810094 0.782188 O\n0.310094 0.415832 0.717812 O\n0.689906 0.584168 0.717812 O\n0.189906 0.915832 0.217812 O\n0.810094 0.084168 0.217812 O\n0.415832 0.689906 0.717812 O\n0.584168 0.310094 0.717812 O\n0.915832 0.810094 0.217812 O\n0.084168 0.189906 0.217812 O\n0.601706 0.765123 0.408077 O\n0.398294 0.234877 0.408077 O\n0.898294 0.265123 0.908077 O\n0.101706 0.734877 0.908077 O\n0.765123 0.398294 0.408077 O\n0.234877 0.601706 0.408077 O\n0.265123 0.101706 0.908077 O\n0.734877 0.898294 0.908077 O\n0.398294 0.234877 0.591923 O\n0.601706 0.765123 0.591923 O\n0.101706 0.734877 0.091923 O\n0.898294 0.265123 0.091923 O\n0.234877 0.601706 0.591923 O\n0.765123 0.398294 0.591923 O\n0.734877 0.898294 0.091923 O\n0.265123 0.101706 0.091923 O\n0.949637 0.713852 0.410795 O\n0.050363 0.286148 0.410795 O\n0.550363 0.213852 0.910795 O\n0.449637 0.786148 0.910795 O\n0.713852 0.050363 0.410795 O\n0.286148 0.949637 0.410795 O\n0.213852 0.449637 0.910795 O\n0.786148 0.550363 0.910795 O\n0.050363 0.286148 0.589205 O\n0.949637 0.713852 0.589205 O\n0.449637 0.786148 0.089205 O\n0.550363 0.213852 0.089205 O\n0.286148 0.949637 0.589205 O\n0.713852 0.050363 0.589205 O\n0.786148 0.550363 0.089205 O\n0.213852 0.449637 0.089205 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"K",
"Ca",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Ca-F-H-K-O-Si",
"density": 2.2888373049381543,
"density_atomic": 0.08812301933531887,
"volume": 1316.3416423421197,
"volume_molar": 6.833788498649846,
"formula_full": "K2 Ca8 Si16 H32 O56 F2",
"formula_reduced": "KCa4Si8H16O28F",
"formula_anonymous": "ABC4D8E16F28",
"energy": -783.89657414,
"energy_per_atom": -6.757729087413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -744.50057414,
"band_gap": 4.8743,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2862786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.181000Z",
"spacegroup": 128
}
]
}