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=volume_molar&page=151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=149",
"results": [
{
"id": "mp-1198595",
"created_at": "2022-09-04T14:42:39.197922Z",
"structure_string": "Li2 B12 H20 O4\n1.0\n4.690614 5.500006 0.000000\n-4.690614 5.500006 0.000000\n0.000000 3.518466 6.507514\nLi B H O\n2 12 20 4\ndirect\n0.644245 0.644245 0.482203 Li\n0.355755 0.355755 0.517797 Li\n0.195087 0.006251 0.786850 B\n0.006251 0.195088 0.786850 B\n0.804912 0.993749 0.213150 B\n0.993749 0.804912 0.213150 B\n0.220663 0.914368 0.033912 B\n0.914368 0.220663 0.033912 B\n0.779337 0.085632 0.966088 B\n0.085632 0.779337 0.966088 B\n0.828760 0.828760 0.076235 B\n0.171240 0.171240 0.923765 B\n0.047169 0.047169 0.187750 B\n0.952831 0.952831 0.812250 B\n0.700138 0.247347 0.617636 H\n0.247347 0.700138 0.617636 H\n0.299862 0.752653 0.382364 H\n0.752653 0.299862 0.382364 H\n0.716281 0.551866 0.838195 H\n0.551866 0.716281 0.838195 H\n0.283719 0.448134 0.161805 H\n0.448134 0.283719 0.161805 H\n0.334810 0.012358 0.634379 H\n0.012358 0.334810 0.634379 H\n0.665190 0.987642 0.365621 H\n0.987642 0.665190 0.365621 H\n0.378243 0.854356 0.057205 H\n0.854356 0.378243 0.057205 H\n0.621757 0.145644 0.942795 H\n0.145644 0.621757 0.942795 H\n0.706547 0.706547 0.131958 H\n0.293453 0.293453 0.868042 H\n0.080751 0.080751 0.319599 H\n0.919249 0.919249 0.680401 H\n0.662251 0.337749 0.500000 O\n0.337749 0.662251 0.500000 O\n0.623911 0.623911 0.765881 O\n0.376089 0.376089 0.234119 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-O",
"density": 1.1264409143905374,
"density_atomic": 0.11317373037577892,
"volume": 335.7669653003913,
"volume_molar": 5.321147177886822,
"formula_full": "Li2 B12 H20 O4",
"formula_reduced": "LiB6(H5O)2",
"formula_anonymous": "AB2C6D10",
"energy": -195.49487391,
"energy_per_atom": -5.144601945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.74687391000003,
"band_gap": 5.3429,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.686000Z",
"spacegroup": 12
},
{
"id": "mp-1177345",
"created_at": "2022-09-04T14:42:29.098549Z",
"structure_string": "Li4 Mn1 Ni3 O8\n1.0\n5.077328 -2.919137 0.000000\n5.077328 2.919137 0.000000\n3.399012 0.000000 4.769417\nLi Mn Ni O\n4 1 3 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.264707 0.264707 0.738685 O\n0.735293 0.735293 0.261315 O\n0.738685 0.264707 0.264707 O\n0.261315 0.735293 0.735293 O\n0.236877 0.236877 0.236877 O\n0.763123 0.763123 0.763123 O\n0.264707 0.738685 0.264707 O\n0.735293 0.261315 0.735293 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.5428170684305735,
"density_atomic": 0.11317095842534924,
"volume": 141.3790271163432,
"volume_molar": 5.321277511290472,
"formula_full": "Li4 Mn1 Ni3 O8",
"formula_reduced": "Li4MnNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -101.08986295,
"energy_per_atom": -6.318116434375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.30286295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9991465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.633000Z",
"spacegroup": 166
},
{
"id": "mp-643573",
"created_at": "2022-09-04T14:41:54.523740Z",
"structure_string": "Mg6 Mn2 H14\n1.0\n2.337440 -4.048564 0.000000\n2.337440 4.048564 0.000000\n0.000000 0.000000 10.271229\nMg Mn H\n6 2 14\ndirect\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.333333 0.666667 0.433795 Mg\n0.666667 0.333333 0.566205 Mg\n0.666667 0.333333 0.933795 Mg\n0.333333 0.666667 0.066205 Mg\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.163054 0.836946 0.906936 H\n0.163054 0.326108 0.906936 H\n0.673892 0.836946 0.906936 H\n0.836946 0.163054 0.093064 H\n0.836946 0.673892 0.093064 H\n0.326108 0.163054 0.093064 H\n0.836946 0.163054 0.406936 H\n0.836946 0.673892 0.406936 H\n0.326108 0.163054 0.406936 H\n0.163054 0.836946 0.593064 H\n0.163054 0.326108 0.593064 H\n0.673892 0.836946 0.593064 H\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"H"
],
"chemical_system": "H-Mg-Mn",
"density": 2.3047558214039983,
"density_atomic": 0.11316934240930003,
"volume": 194.3989381897485,
"volume_molar": 5.321353497150931,
"formula_full": "Mg6 Mn2 H14",
"formula_reduced": "Mg3MnH7",
"formula_anonymous": "AB3C7",
"energy": -83.24792165,
"energy_per_atom": -3.7839964386363634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.74192165,
"band_gap": 1.6630999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.265000Z",
"spacegroup": 194
},
{
"id": "mp-1274234",
"created_at": "2022-09-04T14:46:07.323417Z",
"structure_string": "Li6 Co4 Ni2 O12\n1.0\n-0.009717 -1.539309 2.491810\n-3.435303 -4.101745 -2.464247\n8.321997 -8.098789 -4.941350\nLi Co Ni O\n6 4 2 12\ndirect\n0.498183 0.652234 0.168762 Li\n0.002233 0.167031 0.669162 Li\n0.498427 0.995781 0.498987 Li\n0.993213 0.491631 0.000083 Li\n0.999516 0.843716 0.327478 Li\n0.494704 0.332891 0.837642 Li\n0.006400 0.005573 0.006326 Co\n0.999911 0.331272 0.335285 Co\n0.497468 0.496620 0.497880 Co\n0.494640 0.831085 0.831512 Co\n0.993945 0.661416 0.665004 Ni\n0.502321 0.171200 0.168112 Ni\n0.993277 0.713794 0.495188 O\n0.499546 0.238210 0.998706 O\n0.504279 0.110069 0.337302 O\n0.955590 0.600982 0.830825 O\n0.999102 0.404508 0.179999 O\n0.487857 0.901973 0.677895 O\n0.003850 0.919010 0.157999 O\n0.499635 0.428717 0.648510 O\n0.495364 0.548117 0.344349 O\n0.036738 0.062919 0.835969 O\n0.001878 0.280810 0.493851 O\n0.508146 0.770448 0.981953 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.594231540370317,
"density_atomic": 0.11316593666934387,
"volume": 212.07795124892462,
"volume_molar": 5.321513643806009,
"formula_full": "Li6 Co4 Ni2 O12",
"formula_reduced": "Li3Co2NiO6",
"formula_anonymous": "AB2C3D6",
"energy": -149.71354667999998,
"energy_per_atom": -6.238064444999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.83554668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0258961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.938000Z",
"spacegroup": 1
},
{
"id": "mp-9747",
"created_at": "2022-09-04T14:45:35.918204Z",
"structure_string": "B8 Pb2 O14\n1.0\n4.291690 0.000000 0.000000\n0.000000 4.503427 0.000000\n0.000000 0.000000 10.973021\nB Pb O\n8 2 14\ndirect\n0.996013 0.176045 0.248469 B\n0.496013 0.823955 0.251531 B\n0.024103 0.674188 0.377863 B\n0.524103 0.325812 0.122137 B\n0.524103 0.325812 0.877863 B\n0.024103 0.674188 0.622137 B\n0.496013 0.823955 0.748469 B\n0.996013 0.176045 0.751531 B\n0.534396 0.194940 0.500000 Pb\n0.034396 0.805060 0.000000 Pb\n0.452927 0.638388 0.145261 O\n0.354403 0.733445 0.363082 O\n0.854403 0.266555 0.136918 O\n0.854403 0.266555 0.863082 O\n0.849676 0.873290 0.718296 O\n0.349676 0.126710 0.781704 O\n0.349676 0.126710 0.218296 O\n0.849676 0.873290 0.281704 O\n0.952927 0.361612 0.645261 O\n0.452927 0.638388 0.854739 O\n0.917160 0.760715 0.500000 O\n0.417160 0.239285 0.000000 O\n0.354403 0.733445 0.636918 O\n0.952927 0.361612 0.354739 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"B",
"Pb",
"O"
],
"chemical_system": "B-O-Pb",
"density": 5.675672051995764,
"density_atomic": 0.11316537317323862,
"volume": 212.07900727071103,
"volume_molar": 5.321540141772022,
"formula_full": "B8 Pb2 O14",
"formula_reduced": "B4PbO7",
"formula_anonymous": "AB4C7",
"energy": -193.66803617,
"energy_per_atom": -8.069501507083332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.05003617,
"band_gap": 4.208499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.269000Z",
"spacegroup": 31
},
{
"id": "mp-759393",
"created_at": "2022-09-04T14:39:43.854914Z",
"structure_string": "Cu4 H64 C16 N40 O8\n1.0\n7.148994 0.000000 0.000000\n0.000000 7.241814 0.000000\n0.000000 0.000000 22.530603\nCu H C N O\n4 64 16 40 8\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.639733 0.046036 0.784027 H\n0.139733 0.046036 0.715973 H\n0.584059 0.038645 0.638001 H\n0.084059 0.038645 0.861999 H\n0.649799 0.072166 0.564419 H\n0.149799 0.072166 0.935581 H\n0.289084 0.147789 0.179087 H\n0.789084 0.147789 0.320913 H\n0.336389 0.178826 0.084556 H\n0.836389 0.178826 0.415444 H\n0.869976 0.162089 0.000843 H\n0.369976 0.162089 0.499157 H\n0.802099 0.218475 0.691965 H\n0.302099 0.218475 0.808035 H\n0.599099 0.200860 0.204855 H\n0.099099 0.200860 0.295145 H\n0.599099 0.299140 0.704855 H\n0.099099 0.299140 0.795145 H\n0.802099 0.281525 0.191965 H\n0.302099 0.281525 0.308035 H\n0.869976 0.337911 0.500843 H\n0.369976 0.337911 0.999157 H\n0.336389 0.321174 0.584556 H\n0.836389 0.321174 0.915444 H\n0.289084 0.352211 0.679087 H\n0.789084 0.352211 0.820913 H\n0.649799 0.427834 0.064419 H\n0.149799 0.427834 0.435581 H\n0.584059 0.461355 0.138001 H\n0.084059 0.461355 0.361999 H\n0.639733 0.453964 0.284027 H\n0.139733 0.453964 0.215973 H\n0.860267 0.546036 0.784027 H\n0.360267 0.546036 0.715973 H\n0.915941 0.538645 0.638001 H\n0.415941 0.538645 0.861999 H\n0.350201 0.572166 0.935581 H\n0.850201 0.572166 0.564419 H\n0.710916 0.647789 0.320913 H\n0.210916 0.647789 0.179087 H\n0.163611 0.678826 0.084556 H\n0.663611 0.678826 0.415444 H\n0.630024 0.662089 0.000843 H\n0.130024 0.662089 0.499157 H\n0.697901 0.718475 0.691965 H\n0.197901 0.718475 0.808035 H\n0.400901 0.700860 0.295145 H\n0.900901 0.700860 0.204855 H\n0.900901 0.799140 0.704855 H\n0.400901 0.799140 0.795145 H\n0.197901 0.781525 0.308035 H\n0.697901 0.781525 0.191965 H\n0.630024 0.837911 0.500843 H\n0.130024 0.837911 0.999157 H\n0.163611 0.821174 0.584556 H\n0.663611 0.821174 0.915444 H\n0.210916 0.852211 0.679087 H\n0.710916 0.852211 0.820913 H\n0.850201 0.927834 0.064419 H\n0.350201 0.927834 0.435581 H\n0.915941 0.961355 0.138001 H\n0.415941 0.961355 0.361999 H\n0.860267 0.953964 0.284027 H\n0.360267 0.953964 0.215973 H\n0.076316 0.040435 0.627331 C\n0.576316 0.040435 0.872669 C\n0.950908 0.188207 0.084030 C\n0.450908 0.188207 0.415970 C\n0.950908 0.311793 0.584030 C\n0.450908 0.311793 0.915970 C\n0.076316 0.459565 0.127331 C\n0.576316 0.459565 0.372669 C\n0.923684 0.540435 0.872669 C\n0.423684 0.540435 0.627331 C\n0.549092 0.688207 0.084030 C\n0.049092 0.688207 0.415970 C\n0.549092 0.811793 0.584030 C\n0.049092 0.811793 0.915970 C\n0.423684 0.959565 0.127331 C\n0.923684 0.959565 0.372669 C\n0.920626 0.005473 0.094988 N\n0.420626 0.005473 0.405012 N\n0.386024 0.043590 0.181382 N\n0.886024 0.043590 0.318618 N\n0.395931 0.052226 0.077327 N\n0.895931 0.052226 0.422673 N\n0.010584 0.215258 0.632289 N\n0.510584 0.215258 0.867711 N\n0.921007 0.241695 0.530127 N\n0.421007 0.241695 0.969873 N\n0.921007 0.258305 0.030127 N\n0.421007 0.258305 0.469873 N\n0.010584 0.284742 0.132289 N\n0.510584 0.284742 0.367711 N\n0.395931 0.447774 0.577327 N\n0.895931 0.447774 0.922673 N\n0.386024 0.456410 0.681382 N\n0.886024 0.456410 0.818618 N\n0.920626 0.494527 0.594988 N\n0.420626 0.494527 0.905012 N\n0.579374 0.505473 0.094988 N\n0.079374 0.505473 0.405012 N\n0.613976 0.543590 0.318618 N\n0.113976 0.543590 0.181382 N\n0.604069 0.552226 0.422673 N\n0.104069 0.552226 0.077327 N\n0.489416 0.715258 0.632289 N\n0.989416 0.715258 0.867711 N\n0.578993 0.741695 0.530127 N\n0.078993 0.741695 0.969873 N\n0.578993 0.758305 0.030127 N\n0.078993 0.758305 0.469873 N\n0.489416 0.784742 0.132289 N\n0.989416 0.784742 0.367711 N\n0.104069 0.947774 0.577327 N\n0.604069 0.947774 0.922673 N\n0.113976 0.956410 0.681382 N\n0.613976 0.956410 0.818618 N\n0.079374 0.994527 0.905012 N\n0.579374 0.994527 0.594988 N\n0.682475 0.192022 0.712638 O\n0.182475 0.192022 0.787362 O\n0.682475 0.307978 0.212638 O\n0.182475 0.307978 0.287362 O\n0.817525 0.692022 0.712638 O\n0.317525 0.692022 0.787362 O\n0.317525 0.807978 0.287362 O\n0.817525 0.807978 0.212638 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.7070608649113412,
"density_atomic": 0.1131641374007726,
"volume": 1166.447277661119,
"volume_molar": 5.321598253934896,
"formula_full": "Cu4 H64 C16 N40 O8",
"formula_reduced": "CuH16C4(N5O)2",
"formula_anonymous": "AB2C4D10E16",
"energy": -815.47601452,
"energy_per_atom": -6.177848594848485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -795.54001452,
"band_gap": 1.5498,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.020000Z",
"spacegroup": 61
},
{
"id": "mp-1173992",
"created_at": "2022-09-04T14:41:59.962232Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.954816 5.072119 0.000000\n-2.954816 5.072119 0.000000\n0.000000 1.562927 4.717063\nLi Mn Co O\n5 1 2 8\ndirect\n0.250750 0.250750 0.495944 Li\n0.500000 0.000000 0.000000 Li\n0.749250 0.749250 0.504056 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.260003 0.739997 0.500000 Co\n0.739997 0.260003 0.500000 Co\n0.884336 0.884336 0.758706 O\n0.121172 0.658507 0.249770 O\n0.382336 0.382336 0.723145 O\n0.658507 0.121172 0.249770 O\n0.617664 0.617664 0.276855 O\n0.878828 0.341493 0.750230 O\n0.115664 0.115664 0.241294 O\n0.341493 0.878828 0.750230 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9402708270805196,
"density_atomic": 0.11316143187780733,
"volume": 141.3909291752064,
"volume_molar": 5.321725485501773,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -102.04473166,
"energy_per_atom": -6.37779572875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.60473166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0163211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.911000Z",
"spacegroup": 12
},
{
"id": "mp-1175711",
"created_at": "2022-09-04T14:42:03.322746Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.775322 0.000000 0.000000\n-1.427598 -6.457313 0.000000\n-1.511764 0.259804 -7.582835\nLi Mn Co O\n9 2 5 16\ndirect\n0.376088 0.380860 0.132309 Li\n0.625203 0.126727 0.384934 Li\n0.618339 0.615744 0.858682 Li\n0.875781 0.381004 0.126588 Li\n0.870303 0.868229 0.623105 Li\n0.126486 0.623960 0.868832 Li\n0.135190 0.133883 0.384777 Li\n0.374372 0.866536 0.618973 Li\n0.499228 0.502072 0.499477 Li\n0.999504 0.997465 0.001342 Mn\n0.748967 0.747635 0.256801 Mn\n0.250810 0.751477 0.253028 Co\n0.741215 0.255329 0.738861 Co\n0.497750 0.002971 0.995537 Co\n0.006373 0.501579 0.501673 Co\n0.244605 0.259727 0.739455 Co\n0.301788 0.045110 0.175195 O\n0.560929 0.810922 0.415301 O\n0.551966 0.303535 0.929588 O\n0.812379 0.043507 0.174879 O\n0.829375 0.548057 0.677666 O\n0.044274 0.283921 0.934780 O\n0.057729 0.816083 0.416101 O\n0.300353 0.551704 0.684060 O\n0.443185 0.696146 0.084276 O\n0.709409 0.465601 0.316904 O\n0.697583 0.936511 0.832182 O\n0.946367 0.709331 0.077122 O\n0.942926 0.181386 0.569312 O\n0.183178 0.944048 0.831187 O\n0.181809 0.468340 0.322539 O\n0.446537 0.180599 0.574534 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.245497872327198,
"density_atomic": 0.11315932054890783,
"volume": 282.7871345000653,
"volume_molar": 5.321824778363892,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.64644039,
"energy_per_atom": -6.5202012621875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.12844039,
"band_gap": 0.3279000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.097000Z",
"spacegroup": 1
},
{
"id": "mp-721303",
"created_at": "2022-09-04T14:40:57.512648Z",
"structure_string": "Li4 Be4 H20 N8 F16\n1.0\n5.168720 0.000000 0.000000\n0.000000 8.957195 0.000000\n0.000000 0.000000 9.925687\nLi Be H N F\n4 4 20 8 16\ndirect\n0.260172 0.064825 0.821403 Li\n0.760172 0.935175 0.178597 Li\n0.760172 0.564825 0.678597 Li\n0.260172 0.435175 0.321403 Li\n0.255139 0.372144 0.659272 Be\n0.755139 0.627856 0.340728 Be\n0.755139 0.872144 0.840728 Be\n0.255139 0.127856 0.159272 Be\n0.791126 0.117923 0.618429 H\n0.291126 0.882077 0.381571 H\n0.291126 0.617923 0.881571 H\n0.791126 0.382077 0.118429 H\n0.566903 0.042768 0.519378 H\n0.066903 0.957232 0.480622 H\n0.066903 0.542768 0.980622 H\n0.566903 0.457232 0.019378 H\n0.706400 0.305958 0.842047 H\n0.206400 0.694042 0.157953 H\n0.206400 0.805958 0.657953 H\n0.706400 0.194042 0.342047 H\n0.927466 0.226747 0.947017 H\n0.427466 0.773253 0.052983 H\n0.427466 0.726747 0.552983 H\n0.927466 0.273253 0.447017 H\n0.606587 0.202216 0.973481 H\n0.106587 0.797784 0.026519 H\n0.106587 0.702216 0.526519 H\n0.606587 0.297784 0.473481 H\n0.751821 0.087086 0.521214 N\n0.251821 0.912914 0.478786 N\n0.251821 0.587086 0.978786 N\n0.751821 0.412914 0.021214 N\n0.746395 0.277619 0.941866 N\n0.246395 0.722381 0.058134 N\n0.246395 0.777619 0.558134 N\n0.746395 0.222381 0.441866 N\n0.550808 0.392084 0.695981 F\n0.050808 0.607916 0.304019 F\n0.050808 0.892084 0.804019 F\n0.550808 0.107916 0.195981 F\n0.232810 0.356235 0.499732 F\n0.732810 0.643765 0.500268 F\n0.732810 0.856235 0.000268 F\n0.232810 0.143765 0.999732 F\n0.142665 0.229436 0.724944 F\n0.642665 0.770564 0.275056 F\n0.642665 0.729436 0.775056 F\n0.142665 0.270564 0.224944 F\n0.606009 0.014554 0.796515 F\n0.106009 0.985446 0.203485 F\n0.106009 0.514554 0.703485 F\n0.606009 0.485446 0.296515 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Be",
"H",
"N",
"F"
],
"chemical_system": "Be-F-H-Li-N",
"density": 1.8067710583132828,
"density_atomic": 0.11315864346968979,
"volume": 459.5318431325001,
"volume_molar": 5.321856621242606,
"formula_full": "Li4 Be4 H20 N8 F16",
"formula_reduced": "LiBeH5(NF2)2",
"formula_anonymous": "ABC2D4E5",
"energy": -279.90781659000004,
"energy_per_atom": -5.38284262673077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.62781659,
"band_gap": 5.785299999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.085000Z",
"spacegroup": 33
},
{
"id": "mp-1176273",
"created_at": "2022-09-04T14:41:50.303031Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n11.332873 0.000000 0.000000\n0.000000 5.184668 0.000000\n0.000000 1.983695 4.812909\nLi Mn Co O\n9 2 5 16\ndirect\n0.123233 0.500000 0.000000 Li\n0.249612 0.500000 0.500000 Li\n0.376873 0.500000 0.000000 Li\n0.498905 0.500000 0.500000 Li\n0.625851 0.500000 0.000000 Li\n0.752970 0.500000 0.500000 Li\n0.873385 0.500000 0.000000 Li\n0.998086 0.500000 0.500000 Li\n0.874258 0.000000 0.500000 Li\n0.997516 0.000000 0.000000 Mn\n0.251077 0.000000 0.000000 Mn\n0.124587 0.000000 0.500000 Co\n0.376127 0.000000 0.500000 Co\n0.501700 0.000000 0.000000 Co\n0.625488 0.000000 0.500000 Co\n0.748598 0.000000 0.000000 Co\n0.122689 0.235784 0.771324 O\n0.251330 0.229240 0.277873 O\n0.377979 0.232773 0.772677 O\n0.500611 0.224212 0.272100 O\n0.626355 0.229802 0.776788 O\n0.743325 0.205809 0.241022 O\n0.872499 0.235041 0.781550 O\n0.006080 0.211047 0.244397 O\n0.122689 0.764216 0.228676 O\n0.251330 0.770760 0.722127 O\n0.377979 0.767227 0.227323 O\n0.500611 0.775788 0.727900 O\n0.626355 0.770198 0.223212 O\n0.743325 0.794191 0.758978 O\n0.872499 0.764959 0.218450 O\n0.006080 0.788953 0.755603 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.24541012066692,
"density_atomic": 0.11315698161986985,
"volume": 282.79297964572913,
"volume_molar": 5.321934779269987,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.71855644,
"energy_per_atom": -6.52245488875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.20055644,
"band_gap": 0.5234999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9988251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.473000Z",
"spacegroup": 3
},
{
"id": "mp-1175669",
"created_at": "2022-09-04T14:47:00.773837Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.797002 0.000000 0.000000\n1.449931 6.417401 0.000000\n1.274853 0.224714 7.601683\nLi Mn Co O\n9 2 5 16\ndirect\n0.942080 0.878903 0.375540 Li\n0.678733 0.373107 0.870099 Li\n0.554762 0.119349 0.634922 Li\n0.316817 0.625735 0.123440 Li\n0.197041 0.368067 0.877883 Li\n0.806344 0.633765 0.120126 Li\n0.434143 0.877391 0.370799 Li\n0.056507 0.119925 0.628290 Li\n0.493754 0.000864 0.001982 Li\n0.004111 0.999801 0.002292 Mn\n0.627450 0.246014 0.245675 Mn\n0.756926 0.501789 0.499848 Co\n0.253511 0.502006 0.503593 Co\n0.375614 0.757776 0.756462 Co\n0.132360 0.247397 0.247220 Co\n0.860645 0.761625 0.753771 Co\n0.204159 0.958627 0.180495 O\n0.959781 0.453771 0.679696 O\n0.854645 0.200608 0.415772 O\n0.586020 0.683000 0.923419 O\n0.463472 0.437821 0.674641 O\n0.082733 0.711518 0.941834 O\n0.730864 0.960321 0.180118 O\n0.357673 0.193984 0.412919 O\n0.649199 0.806792 0.567432 O\n0.405728 0.307014 0.083447 O\n0.258552 0.056767 0.824861 O\n0.047707 0.536650 0.320163 O\n0.908035 0.292645 0.075151 O\n0.547851 0.541155 0.315946 O\n0.159154 0.799966 0.571864 O\n0.793626 0.045847 0.820301 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.245373375444233,
"density_atomic": 0.11315600221426002,
"volume": 282.79542731995997,
"volume_molar": 5.321980842516089,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.38540518,
"energy_per_atom": -6.543293911875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.86740518,
"band_gap": 1.3102,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9996047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.649000Z",
"spacegroup": 1
},
{
"id": "mp-1175578",
"created_at": "2022-09-04T14:41:54.318498Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.087559 0.000000 0.000000\n1.580993 5.571456 0.000000\n2.371530 2.188680 9.976991\nLi Mn Co O\n9 2 5 16\ndirect\n0.497688 0.816447 0.120114 Li\n0.499122 0.321250 0.117815 Li\n0.505823 0.435023 0.375384 Li\n0.496982 0.939263 0.376516 Li\n0.501478 0.060393 0.628505 Li\n0.498615 0.558396 0.628558 Li\n0.499662 0.678721 0.875302 Li\n0.500255 0.193076 0.875013 Li\n0.001804 0.494673 0.000363 Li\n0.005039 0.003063 0.001575 Mn\n0.000928 0.623837 0.245220 Mn\n0.000227 0.130165 0.246951 Co\n0.998921 0.252399 0.502839 Co\n0.999303 0.755433 0.500876 Co\n0.988560 0.865338 0.759901 Co\n0.998382 0.377532 0.757877 Co\n0.222216 0.146992 0.071346 O\n0.223360 0.672249 0.070204 O\n0.217677 0.796964 0.308257 O\n0.223440 0.297691 0.302867 O\n0.233499 0.404441 0.556123 O\n0.227194 0.904948 0.564522 O\n0.230983 0.026689 0.827602 O\n0.237840 0.526662 0.804180 O\n0.775060 0.461895 0.195453 O\n0.782578 0.960667 0.183731 O\n0.779349 0.098819 0.428149 O\n0.775279 0.602159 0.426863 O\n0.762369 0.710248 0.686608 O\n0.772446 0.214777 0.686085 O\n0.767179 0.317846 0.941962 O\n0.776742 0.851947 0.933239 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.245320965938135,
"density_atomic": 0.11315460529350335,
"volume": 282.7989184973742,
"volume_molar": 5.322046543646734,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.34042381,
"energy_per_atom": -6.5418882440625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.82242381,
"band_gap": 1.2811,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.735000Z",
"spacegroup": 1
}
]
}