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=updated_at&page=73",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=71",
"results": [
{
"id": "mp-1178374",
"created_at": "2022-09-04T14:39:13.960271Z",
"structure_string": "Cu2 C2 O6\n1.0\n4.357999 0.000000 0.000000\n1.830201 4.516752 0.000000\n1.931687 1.287459 6.082881\nCu C O\n2 2 6\ndirect\n0.449485 0.277150 0.764764 Cu\n0.550515 0.722850 0.235236 Cu\n0.050035 0.913882 0.753345 C\n0.949965 0.086118 0.246655 C\n0.321655 0.700750 0.707171 O\n0.754903 0.876301 0.805377 O\n0.049019 0.185742 0.743441 O\n0.950981 0.814258 0.256559 O\n0.245097 0.123699 0.194623 O\n0.678345 0.299250 0.292829 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-O",
"density": 3.4270179129117295,
"density_atomic": 0.08351746578131625,
"volume": 119.7354338574424,
"volume_molar": 7.210636366491878,
"formula_full": "Cu2 C2 O6",
"formula_reduced": "CuCO3",
"formula_anonymous": "ABC3",
"energy": -69.88052127,
"energy_per_atom": -6.9880521270000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.75852127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1740626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.609000Z",
"spacegroup": 2
},
{
"id": "mp-1232226",
"created_at": "2022-09-04T14:39:19.881173Z",
"structure_string": "Mg6 Sc6 S18\n1.0\n6.450910 0.000000 0.000000\n-3.225455 5.586652 0.000000\n0.000000 0.000000 17.549880\nMg Sc S\n6 6 18\ndirect\n0.000000 0.000000 0.150293 Mg\n0.000000 0.000000 0.849707 Mg\n0.666667 0.333333 0.483626 Mg\n0.666667 0.333333 0.183040 Mg\n0.333333 0.666667 0.816960 Mg\n0.333333 0.666667 0.516374 Mg\n0.000000 0.000000 0.341194 Sc\n0.000000 0.000000 0.658806 Sc\n0.666667 0.333333 0.674527 Sc\n0.666667 0.333333 0.992139 Sc\n0.333333 0.666667 0.007861 Sc\n0.333333 0.666667 0.325473 Sc\n0.976983 0.325594 0.582961 S\n0.023017 0.674406 0.417039 S\n0.674406 0.651389 0.582961 S\n0.325594 0.348611 0.417039 S\n0.348611 0.023017 0.582961 S\n0.651389 0.976983 0.417039 S\n0.643650 0.658927 0.916294 S\n0.689684 0.007739 0.750372 S\n0.341073 0.984722 0.916294 S\n0.992261 0.681944 0.750372 S\n0.015278 0.356350 0.916294 S\n0.318056 0.310316 0.750372 S\n0.310316 0.992261 0.249628 S\n0.356350 0.341073 0.083706 S\n0.007739 0.318056 0.249628 S\n0.658927 0.015278 0.083706 S\n0.681944 0.689684 0.249628 S\n0.984722 0.643650 0.083706 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"S"
],
"chemical_system": "Mg-S-Sc",
"density": 2.606368895450113,
"density_atomic": 0.047432334621897596,
"volume": 632.4799367170557,
"volume_molar": 12.69627735595334,
"formula_full": "Mg6 Sc6 S18",
"formula_reduced": "MgScS3",
"formula_anonymous": "ABC3",
"energy": -169.57524321,
"energy_per_atom": -5.652508107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.52124321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4823792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.609000Z",
"spacegroup": 148
},
{
"id": "mp-1220911",
"created_at": "2022-09-04T14:39:23.249735Z",
"structure_string": "Nd4 S6 O34\n1.0\n5.094985 7.984189 0.000000\n-5.094985 7.984189 0.000000\n0.000000 5.355338 8.668752\nNd S O\n4 6 34\ndirect\n0.513368 0.255640 0.074244 Nd\n0.748045 0.483494 0.422800 Nd\n0.483494 0.748045 0.922800 Nd\n0.255640 0.513368 0.574244 Nd\n0.624490 0.378155 0.246562 S\n0.378155 0.624490 0.746562 S\n0.434466 0.849874 0.261625 S\n0.149195 0.566691 0.236619 S\n0.566691 0.149195 0.736619 S\n0.849874 0.434466 0.761625 S\n0.021786 0.114101 0.429432 O\n0.882276 0.966492 0.003443 O\n0.966492 0.882276 0.503443 O\n0.114101 0.021786 0.929432 O\n0.729139 0.755472 0.418004 O\n0.245090 0.263972 0.079867 O\n0.263972 0.245090 0.579867 O\n0.755472 0.729139 0.918004 O\n0.416884 0.854139 0.122408 O\n0.147693 0.579212 0.377031 O\n0.579212 0.147693 0.877031 O\n0.854139 0.416884 0.622408 O\n0.604514 0.744963 0.268848 O\n0.253018 0.397528 0.226270 O\n0.397528 0.253018 0.726270 O\n0.744963 0.604514 0.768848 O\n0.556554 0.487828 0.114276 O\n0.515810 0.437521 0.384219 O\n0.437521 0.515810 0.884219 O\n0.487828 0.556554 0.614276 O\n0.620742 0.212199 0.276220 O\n0.787941 0.389689 0.212956 O\n0.389689 0.787941 0.712956 O\n0.212199 0.620742 0.776220 O\n0.309038 0.783081 0.401425 O\n0.214672 0.693951 0.098283 O\n0.693951 0.214672 0.598283 O\n0.783081 0.309038 0.901425 O\n0.417735 0.018693 0.248637 O\n0.979883 0.585258 0.249941 O\n0.585258 0.979883 0.749941 O\n0.018693 0.417735 0.748637 O\n0.967127 0.025977 0.406688 O\n0.025977 0.967127 0.906688 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nd",
"S",
"O"
],
"chemical_system": "Nd-O-S",
"density": 3.0921829595361543,
"density_atomic": 0.06238675310561079,
"volume": 705.2779285614535,
"volume_molar": 9.652915819814313,
"formula_full": "Nd4 S6 O34",
"formula_reduced": "Nd2S3O17",
"formula_anonymous": "A2B3C17",
"energy": -271.15029227,
"energy_per_atom": -6.1625066425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.15029227,
"band_gap": 0.8189,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1070729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.610000Z",
"spacegroup": 9
},
{
"id": "mp-640067",
"created_at": "2022-09-04T14:39:34.963368Z",
"structure_string": "Ni16 B12\n1.0\n2.991963 0.000000 0.000000\n0.000000 6.570768 0.000000\n0.000000 0.000000 11.910407\nNi B\n16 12\ndirect\n0.250000 0.510591 0.648689 Ni\n0.750000 0.623082 0.800217 Ni\n0.250000 0.123082 0.699783 Ni\n0.750000 0.249643 0.049004 Ni\n0.250000 0.989409 0.148689 Ni\n0.750000 0.666068 0.124513 Ni\n0.250000 0.750357 0.950996 Ni\n0.750000 0.010591 0.851311 Ni\n0.750000 0.489409 0.351311 Ni\n0.250000 0.749643 0.450996 Ni\n0.250000 0.166068 0.375487 Ni\n0.750000 0.833932 0.624513 Ni\n0.750000 0.876918 0.300217 Ni\n0.750000 0.250357 0.549004 Ni\n0.250000 0.333932 0.875487 Ni\n0.250000 0.376918 0.199783 Ni\n0.750000 0.321646 0.741253 B\n0.250000 0.062655 0.975026 B\n0.750000 0.522385 0.961712 B\n0.750000 0.937345 0.024974 B\n0.750000 0.562655 0.524974 B\n0.250000 0.477615 0.038288 B\n0.250000 0.678354 0.258747 B\n0.250000 0.022385 0.538288 B\n0.750000 0.977615 0.461712 B\n0.750000 0.178354 0.241253 B\n0.250000 0.821646 0.758747 B\n0.250000 0.437345 0.475026 B\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ni",
"B"
],
"chemical_system": "B-Ni",
"density": 7.579792476652266,
"density_atomic": 0.11958014536031075,
"volume": 234.15258373898365,
"volume_molar": 5.03607078069231,
"formula_full": "Ni16 B12",
"formula_reduced": "Ni4B3",
"formula_anonymous": "A3B4",
"energy": -180.47767574,
"energy_per_atom": -6.445631276428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.47767574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.610000Z",
"spacegroup": 62
},
{
"id": "mp-1199334",
"created_at": "2022-09-04T14:39:40.871466Z",
"structure_string": "Ni12 Se8 O32\n1.0\n6.505556 -11.228496 0.000000\n6.505556 11.228496 0.000000\n0.000000 0.000000 4.829466\nNi Se O\n12 8 32\ndirect\n0.642626 0.567763 0.969721 Ni\n0.432297 0.077640 0.970233 Ni\n0.922627 0.355343 0.970067 Ni\n0.644657 0.077373 0.970067 Ni\n0.432237 0.357374 0.969721 Ni\n0.922360 0.567703 0.970233 Ni\n0.357374 0.432237 0.469721 Ni\n0.567703 0.922360 0.470233 Ni\n0.077373 0.644657 0.470067 Ni\n0.355343 0.922627 0.470067 Ni\n0.567763 0.642626 0.469721 Ni\n0.077640 0.432297 0.470233 Ni\n0.146491 0.853509 0.016770 Se\n0.147179 0.293223 0.016985 Se\n0.706777 0.852821 0.016985 Se\n0.853509 0.146491 0.516770 Se\n0.852821 0.706777 0.516985 Se\n0.293223 0.147179 0.516985 Se\n0.665596 0.334404 0.916739 Se\n0.334404 0.665596 0.416739 Se\n0.204519 0.795481 0.260629 O\n0.204946 0.408689 0.262308 O\n0.591311 0.795054 0.262308 O\n0.795481 0.204519 0.760629 O\n0.795054 0.591311 0.762308 O\n0.408689 0.204946 0.762308 O\n0.938214 0.668489 0.308871 O\n0.331716 0.270011 0.307523 O\n0.730576 0.061651 0.308251 O\n0.938349 0.269424 0.308251 O\n0.331511 0.061786 0.308871 O\n0.729989 0.668284 0.307523 O\n0.061786 0.331511 0.808871 O\n0.668284 0.729989 0.807523 O\n0.269424 0.938349 0.808251 O\n0.061651 0.730576 0.808251 O\n0.668489 0.938214 0.808871 O\n0.270011 0.331716 0.807523 O\n0.401141 0.598859 0.599910 O\n0.400412 0.799547 0.596277 O\n0.200453 0.599588 0.596277 O\n0.598859 0.401141 0.099910 O\n0.599588 0.200453 0.096277 O\n0.799547 0.400412 0.096277 O\n0.480129 0.519871 0.163070 O\n0.485710 0.971150 0.174778 O\n0.028850 0.514290 0.174778 O\n0.519871 0.480129 0.663070 O\n0.514290 0.028850 0.674778 O\n0.971150 0.485710 0.674778 O\n0.999978 0.000022 0.111455 O\n0.000022 0.999978 0.611455 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ni",
"Se",
"O"
],
"chemical_system": "Ni-O-Se",
"density": 4.349222472101149,
"density_atomic": 0.07370012539600922,
"volume": 705.5618931527048,
"volume_molar": 8.171140452803208,
"formula_full": "Ni12 Se8 O32",
"formula_reduced": "Ni3(SeO4)2",
"formula_anonymous": "A2B3C8",
"energy": -310.40401783,
"energy_per_atom": -5.969308035192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.92801783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.5094671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.614000Z",
"spacegroup": 36
},
{
"id": "mp-672675",
"created_at": "2022-09-04T14:39:39.206220Z",
"structure_string": "S4 N4 Cl4 O16\n1.0\n8.529726 0.000000 0.000000\n0.000000 9.022745 0.000000\n0.000000 3.384099 10.473065\nS N Cl O\n4 4 4 16\ndirect\n0.086210 0.047669 0.804274 S\n0.586210 0.452331 0.195726 S\n0.913790 0.952331 0.195726 S\n0.413790 0.547669 0.804274 S\n0.651039 0.131224 0.552768 N\n0.848961 0.631224 0.552768 N\n0.348961 0.868776 0.447232 N\n0.151039 0.368776 0.447232 N\n0.739367 0.295850 0.521507 Cl\n0.760633 0.795850 0.521507 Cl\n0.239367 0.204150 0.478493 Cl\n0.260633 0.704150 0.478493 Cl\n0.114595 0.247948 0.166163 O\n0.885405 0.752052 0.833837 O\n0.026329 0.354601 0.108118 O\n0.614595 0.252052 0.833837 O\n0.473671 0.854601 0.108118 O\n0.503757 0.689723 0.784320 O\n0.173005 0.984497 0.922110 O\n0.326995 0.484497 0.922110 O\n0.526329 0.145399 0.891882 O\n0.385405 0.747948 0.166163 O\n0.496243 0.310277 0.215680 O\n0.003757 0.810277 0.215680 O\n0.673005 0.515503 0.077890 O\n0.973671 0.645399 0.891882 O\n0.996243 0.189723 0.784320 O\n0.826995 0.015503 0.077890 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-S",
"density": 1.1991984980978223,
"density_atomic": 0.03473845252621042,
"volume": 806.0232383372228,
"volume_molar": 17.335662132492086,
"formula_full": "S4 N4 Cl4 O16",
"formula_reduced": "SNClO4",
"formula_anonymous": "ABCD4",
"energy": -141.51676767,
"energy_per_atom": -5.054170273928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.48476767,
"band_gap": 1.2849,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.614000Z",
"spacegroup": 14
},
{
"id": "mp-1208348",
"created_at": "2022-09-04T14:39:24.092480Z",
"structure_string": "Ta10 Ga6 B2\n1.0\n3.892887 -6.742678 0.000000\n3.892887 6.742678 0.000000\n0.000000 0.000000 5.352123\nTa Ga B\n10 6 2\ndirect\n0.243016 0.000000 0.250000 Ta\n0.756984 0.000000 0.750000 Ta\n0.000000 0.243016 0.250000 Ta\n0.000000 0.756984 0.750000 Ta\n0.756984 0.756984 0.250000 Ta\n0.243016 0.243016 0.750000 Ta\n0.333333 0.666667 0.000000 Ta\n0.666667 0.333333 0.000000 Ta\n0.666667 0.333333 0.500000 Ta\n0.333333 0.666667 0.500000 Ta\n0.599086 0.000000 0.250000 Ga\n0.400914 0.000000 0.750000 Ga\n0.000000 0.599086 0.250000 Ga\n0.000000 0.400914 0.750000 Ga\n0.400914 0.400914 0.250000 Ga\n0.599086 0.599086 0.750000 Ga\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Ga",
"B"
],
"chemical_system": "B-Ga-Ta",
"density": 13.29422364010674,
"density_atomic": 0.06406372778399516,
"volume": 280.97022484690444,
"volume_molar": 9.400234685538377,
"formula_full": "Ta10 Ga6 B2",
"formula_reduced": "Ta5Ga3B",
"formula_anonymous": "AB3C5",
"energy": -157.68799677,
"energy_per_atom": -8.760444265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.68799677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.614000Z",
"spacegroup": 193
},
{
"id": "mp-726253",
"created_at": "2022-09-04T14:39:37.914443Z",
"structure_string": "Rb1 Li3 S2 O9\n1.0\n-5.101571 0.000000 0.000000\n0.157245 5.413843 0.000000\n-0.059812 -2.342434 -8.201407\nRb Li S O\n1 3 2 9\ndirect\n0.976437 0.037017 0.037647 Rb\n0.491967 0.189170 0.373609 Li\n0.988196 0.565402 0.370555 Li\n0.522084 0.401401 0.772968 Li\n0.995383 0.169733 0.569561 S\n0.491686 0.583356 0.161332 S\n0.109766 0.247801 0.422313 O\n0.006180 0.884520 0.535960 O\n0.208890 0.658458 0.761912 O\n0.705157 0.243913 0.579755 O\n0.627929 0.473402 0.280650 O\n0.587691 0.448568 0.994261 O\n0.203898 0.539900 0.170381 O\n0.553581 0.864281 0.196294 O\n0.428757 0.769179 0.748003 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Rb",
"Li",
"S",
"O"
],
"chemical_system": "Li-O-Rb-S",
"density": 2.3049151899024487,
"density_atomic": 0.0662206290702594,
"volume": 226.515516548252,
"volume_molar": 9.094055499851219,
"formula_full": "Rb1 Li3 S2 O9",
"formula_reduced": "RbLi3S2O9",
"formula_anonymous": "AB2C3D9",
"energy": -84.2993991,
"energy_per_atom": -5.61995994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.8503991,
"band_gap": 0.5283,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.614000Z",
"spacegroup": 1
},
{
"id": "mp-18539",
"created_at": "2022-09-04T14:39:27.229472Z",
"structure_string": "Rb2 W6 O18\n1.0\n7.490994 0.000000 0.000000\n-3.745497 6.487391 0.000000\n0.000000 0.000000 7.699452\nRb W O\n2 6 18\ndirect\n0.000000 0.000000 0.501976 Rb\n0.000000 0.000000 0.001976 Rb\n0.513543 0.000004 0.750019 W\n0.513539 0.513543 0.250019 W\n0.000004 0.486461 0.250019 W\n0.999996 0.513539 0.750019 W\n0.486461 0.486457 0.750019 W\n0.486457 0.999996 0.250019 W\n0.500026 0.000093 0.500001 O\n0.499934 0.500026 0.000001 O\n0.000093 0.500066 0.000001 O\n0.999907 0.499934 0.500001 O\n0.500066 0.499974 0.500001 O\n0.499974 0.999907 0.000001 O\n0.786699 0.577562 0.750044 O\n0.209137 0.786699 0.250044 O\n0.422477 0.213318 0.249943 O\n0.209159 0.422477 0.749943 O\n0.213318 0.790841 0.749943 O\n0.786682 0.209159 0.249943 O\n0.790841 0.577523 0.249943 O\n0.577523 0.786682 0.749943 O\n0.213301 0.422438 0.250044 O\n0.790863 0.213301 0.750044 O\n0.422438 0.209137 0.750044 O\n0.577562 0.790863 0.250044 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Rb",
"W",
"O"
],
"chemical_system": "O-Rb-W",
"density": 6.931879442056896,
"density_atomic": 0.06948707150070974,
"volume": 374.1703231763687,
"volume_molar": 8.666562901472242,
"formula_full": "Rb2 W6 O18",
"formula_reduced": "Rb(WO3)3",
"formula_anonymous": "AB3C9",
"energy": -226.61803821,
"energy_per_atom": -8.716078392692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.62403821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9718277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.616000Z",
"spacegroup": 193
},
{
"id": "mp-561598",
"created_at": "2022-09-04T14:39:06.478935Z",
"structure_string": "Ba1 Pb1 O3\n1.0\n4.670138 0.000000 0.000000\n0.000000 4.670138 0.000000\n0.000000 0.000000 4.670138\nBa Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pb\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb",
"density": 6.399226750646413,
"density_atomic": 0.04908862445120428,
"volume": 101.85659215140905,
"volume_molar": 12.26789470539393,
"formula_full": "Ba1 Pb1 O3",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
"energy": -25.54387158,
"energy_per_atom": -5.108774316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.48287158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.616000Z",
"spacegroup": 221
},
{
"id": "mp-1178037",
"created_at": "2022-09-04T14:39:31.688137Z",
"structure_string": "Li8 Co4 Ni12 O32\n1.0\n8.077961 -0.009624 0.049648\n-0.010422 8.145578 -0.021715\n0.049888 -0.020578 8.037375\nLi Co Ni O\n8 4 12 32\ndirect\n0.997540 0.003784 0.997615 Li\n0.252979 0.245070 0.253538 Li\n0.246679 0.744920 0.746776 Li\n0.494886 0.003877 0.494338 Li\n0.503038 0.502069 0.001337 Li\n0.752305 0.247419 0.756560 Li\n0.750070 0.747023 0.247723 Li\n0.002690 0.506489 0.500760 Li\n0.121660 0.874712 0.371435 Co\n0.373575 0.123737 0.873240 Co\n0.625646 0.625875 0.624774 Co\n0.880362 0.373999 0.131075 Co\n0.123978 0.125775 0.626106 Ni\n0.129180 0.374674 0.878141 Ni\n0.126637 0.623484 0.124138 Ni\n0.379275 0.373880 0.628870 Ni\n0.375543 0.624955 0.372890 Ni\n0.369868 0.874345 0.118747 Ni\n0.630155 0.374341 0.380139 Ni\n0.623951 0.124782 0.125479 Ni\n0.619077 0.875701 0.870283 Ni\n0.875503 0.126753 0.378150 Ni\n0.869543 0.877312 0.621524 Ni\n0.876034 0.624669 0.876145 Ni\n0.107502 0.111092 0.392487 O\n0.100761 0.877955 0.609435 O\n0.122756 0.603716 0.892874 O\n0.138215 0.142829 0.859518 O\n0.118219 0.389981 0.113400 O\n0.147225 0.374917 0.644287 O\n0.131453 0.643780 0.355593 O\n0.136417 0.857021 0.131381 O\n0.366222 0.144940 0.636861 O\n0.364164 0.359156 0.863132 O\n0.358742 0.642625 0.129980 O\n0.394613 0.605524 0.618006 O\n0.355997 0.873163 0.351354 O\n0.398160 0.376035 0.395545 O\n0.376608 0.102919 0.108680 O\n0.385930 0.888222 0.882566 O\n0.614483 0.388491 0.616606 O\n0.621721 0.603803 0.393679 O\n0.602560 0.876499 0.103215 O\n0.646357 0.372603 0.147678 O\n0.608377 0.106678 0.887720 O\n0.642684 0.142850 0.363702 O\n0.633672 0.862474 0.634427 O\n0.627205 0.645597 0.853915 O\n0.863565 0.358784 0.370460 O\n0.871745 0.143093 0.146034 O\n0.851589 0.873179 0.854521 O\n0.883537 0.894457 0.387257 O\n0.854283 0.647645 0.625321 O\n0.880537 0.107850 0.611942 O\n0.897624 0.376671 0.894515 O\n0.896903 0.605952 0.124265 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.7337647969077885,
"density_atomic": 0.10589374648149096,
"volume": 528.8319835750468,
"volume_molar": 5.686965434783822,
"formula_full": "Li8 Co4 Ni12 O32",
"formula_reduced": "Li2CoNi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -343.77264409000003,
"energy_per_atom": -6.138797215892858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.74464409,
"band_gap": 0.0618000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.617000Z",
"spacegroup": 1
},
{
"id": "mp-758781",
"created_at": "2022-09-04T14:39:22.395434Z",
"structure_string": "Li12 Mn4 P8 O32\n1.0\n8.552969 0.000000 0.000000\n3.051474 8.106152 0.000000\n0.502275 0.316596 9.352365\nLi Mn P O\n12 4 8 32\ndirect\n0.147431 0.385140 0.206631 Li\n0.378628 0.128260 0.701480 Li\n0.839448 0.041310 0.539289 Li\n0.890655 0.062596 0.227818 Li\n0.391040 0.598110 0.240046 Li\n0.594638 0.430945 0.752343 Li\n0.105317 0.889128 0.769473 Li\n0.168039 0.957726 0.461319 Li\n0.953964 0.161644 0.965033 Li\n0.593713 0.866337 0.302975 Li\n0.853828 0.608476 0.774438 Li\n0.915803 0.709828 0.098735 Li\n0.504521 0.244953 0.094451 Mn\n0.232550 0.502699 0.603554 Mn\n0.767297 0.499038 0.394542 Mn\n0.493541 0.771447 0.902086 Mn\n0.286041 0.012358 0.085402 P\n0.004136 0.291870 0.586389 P\n0.564366 0.249647 0.424138 P\n0.241849 0.571984 0.924950 P\n0.747382 0.444067 0.072294 P\n0.441257 0.748639 0.571341 P\n0.999123 0.708743 0.409070 P\n0.728033 0.982045 0.928906 P\n0.100299 0.040004 0.113076 O\n0.026632 0.107284 0.599139 O\n0.316329 0.169525 0.135779 O\n0.167212 0.309713 0.641586 O\n0.624799 0.061826 0.437173 O\n0.050932 0.632229 0.919217 O\n0.753210 0.938872 0.090966 O\n0.997610 0.653271 0.572331 O\n0.157692 0.595422 0.332716 O\n0.571501 0.145597 0.910252 O\n0.312117 0.485374 0.067803 O\n0.463472 0.335016 0.558252 O\n0.462278 0.323737 0.290301 O\n0.333667 0.457495 0.802450 O\n0.730981 0.288719 0.414296 O\n0.283198 0.735384 0.905646 O\n0.727462 0.268569 0.084516 O\n0.271570 0.712561 0.585373 O\n0.655535 0.546972 0.198813 O\n0.549587 0.671086 0.698276 O\n0.536010 0.667481 0.433137 O\n0.658072 0.534043 0.934748 O\n0.406172 0.856939 0.160207 O\n0.847898 0.401775 0.667971 O\n0.997857 0.353047 0.423422 O\n0.333984 0.000527 0.918390 O\n0.935301 0.406798 0.065782 O\n0.381512 0.936747 0.559771 O\n0.840765 0.689449 0.342421 O\n0.686938 0.841461 0.857106 O\n0.980582 0.892626 0.393524 O\n0.880404 0.006082 0.850090 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.721784363799341,
"density_atomic": 0.08636443537977613,
"volume": 648.4150536473427,
"volume_molar": 6.9729405785129455,
"formula_full": "Li12 Mn4 P8 O32",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -403.95902347,
"energy_per_atom": -7.213553990535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.30302347,
"band_gap": 0.9691,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.617000Z",
"spacegroup": 1
}
]
}