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=-spacegroup&page=10221",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10219",
"results": [
{
"id": "mp-1186148",
"created_at": "2022-09-04T14:42:09.048355Z",
"structure_string": "Na1 Li5 N2\n1.0\n3.743921 0.000000 0.000000\n0.000000 3.831430 0.000000\n0.000000 0.362039 6.548252\nNa Li N\n1 5 2\ndirect\n0.500000 0.179533 0.892510 Na\n0.000000 0.956560 0.638675 Li\n0.000000 0.579013 0.004254 Li\n0.500000 0.034053 0.259460 Li\n0.500000 0.502494 0.552627 Li\n0.000000 0.508413 0.349343 Li\n0.500000 0.543994 0.206241 N\n0.000000 0.451940 0.678893 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Li",
"N"
],
"chemical_system": "Li-N-Na",
"density": 1.5151595248686243,
"density_atomic": 0.08516811419418345,
"volume": 93.93186729202417,
"volume_molar": 7.07088658352762,
"formula_full": "Na1 Li5 N2",
"formula_reduced": "NaLi5N2",
"formula_anonymous": "AB2C5",
"energy": -30.07999475,
"energy_per_atom": -3.75999934375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.35799475,
"band_gap": 0.5571,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.946000Z",
"spacegroup": 6
},
{
"id": "mp-1100605",
"created_at": "2022-09-04T14:42:09.216041Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.760927 0.000000 0.000000\n0.000000 5.198429 0.000000\n0.000000 1.372121 9.622913\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.497642 0.991434 Li\n0.755103 0.247649 0.261128 Li\n0.500000 0.994589 0.509046 Li\n0.751744 0.760468 0.735982 Li\n0.500000 0.492210 0.995876 Li\n0.244897 0.247649 0.261128 Li\n0.248256 0.760468 0.735982 Li\n0.000000 0.005471 0.505923 Li\n0.000000 0.252709 0.747025 Li\n0.249066 0.003191 0.996901 Mn\n0.750934 0.003191 0.996901 Mn\n0.000000 0.749849 0.250888 Co\n0.753950 0.489379 0.507192 Co\n0.500000 0.244405 0.749796 Co\n0.500000 0.751379 0.257200 Co\n0.246050 0.489379 0.507192 Co\n0.000000 0.875796 0.890272 O\n0.758529 0.666012 0.126883 O\n0.500000 0.400790 0.375702 O\n0.732458 0.148248 0.628311 O\n0.500000 0.865008 0.895658 O\n0.241471 0.666012 0.126883 O\n0.267542 0.148248 0.628311 O\n0.000000 0.376605 0.379954 O\n0.000000 0.131883 0.103498 O\n0.758592 0.861158 0.363565 O\n0.500000 0.621975 0.621157 O\n0.735586 0.327144 0.878686 O\n0.500000 0.110042 0.115361 O\n0.241408 0.861158 0.363565 O\n0.264414 0.327144 0.878686 O\n0.000000 0.623145 0.613912 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.165980440075842,
"density_atomic": 0.11103986627618082,
"volume": 288.1847850969929,
"volume_molar": 5.423404189826381,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.62315087,
"energy_per_atom": -6.5194734646875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.10515087,
"band_gap": 1.0184000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.437000Z",
"spacegroup": 6
},
{
"id": "mp-1236151",
"created_at": "2022-09-04T14:42:09.250153Z",
"structure_string": "Li1 Ti4 O6\n1.0\n5.210351 0.000000 -0.062213\n0.000000 2.920531 0.000000\n-1.683831 0.000000 7.503455\nLi Ti O\n1 4 6\ndirect\n0.588466 0.750000 0.600269 Li\n0.132870 0.250000 0.666353 Ti\n0.282462 0.250000 0.022223 Ti\n0.736225 0.750000 0.985492 Ti\n0.868783 0.750000 0.338757 Ti\n0.049573 0.750000 0.847326 O\n0.219824 0.750000 0.514938 O\n0.510864 0.250000 0.826168 O\n0.506123 0.750000 0.170526 O\n0.770720 0.250000 0.504056 O\n0.959089 0.250000 0.157821 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 4.293090393641517,
"density_atomic": 0.09659793645202236,
"volume": 113.87406816359281,
"volume_molar": 6.23423333995446,
"formula_full": "Li1 Ti4 O6",
"formula_reduced": "LiTi4O6",
"formula_anonymous": "AB4C6",
"energy": -96.45659434,
"energy_per_atom": -8.768781303636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.33459434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.646017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.117000Z",
"spacegroup": 6
},
{
"id": "mp-1175116",
"created_at": "2022-09-04T14:42:10.828137Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.958105 0.000000 0.000000\n0.000000 5.093929 0.000000\n0.000000 0.496214 14.412789\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.655320 0.823829 Li\n0.500000 0.819766 0.658562 Li\n0.000000 0.004345 0.499092 Li\n0.500000 0.166068 0.335009 Li\n0.000000 0.335455 0.178088 Li\n0.500000 0.508638 0.005237 Li\n0.000000 0.346795 0.664132 Li\n0.000000 0.996000 0.999735 Mn\n0.500000 0.175599 0.827093 Mn\n0.500000 0.497838 0.506044 Co\n0.000000 0.660776 0.333355 Co\n0.500000 0.829422 0.171614 Co\n0.000000 0.021119 0.761410 O\n0.500000 0.207085 0.573390 O\n0.000000 0.355273 0.418940 O\n0.500000 0.500300 0.252710 O\n0.000000 0.690677 0.075614 O\n0.500000 0.862895 0.922301 O\n0.000000 0.300735 0.910341 O\n0.500000 0.479442 0.758386 O\n0.000000 0.665273 0.577908 O\n0.500000 0.793636 0.421076 O\n0.000000 0.978860 0.255872 O\n0.500000 0.148683 0.070263 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.031398166628006,
"density_atomic": 0.11050876872512533,
"volume": 217.1773360329129,
"volume_molar": 5.44946869780009,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.89185002,
"energy_per_atom": -6.5371604175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.39785002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.809000Z",
"spacegroup": 6
},
{
"id": "mp-1227738",
"created_at": "2022-09-04T14:42:10.883964Z",
"structure_string": "Ca1 V8 O24\n1.0\n3.724904 0.000000 0.000000\n0.000000 11.599957 0.000000\n0.000000 2.736885 11.398204\nCa V O\n1 8 24\ndirect\n0.500000 0.560884 0.512380 Ca\n0.500000 0.145098 0.693394 V\n0.000000 0.143516 0.193186 V\n0.000000 0.852609 0.808049 V\n0.500000 0.861395 0.298469 V\n0.000000 0.143848 0.898516 V\n0.500000 0.140396 0.400540 V\n0.500000 0.862451 0.596485 V\n0.000000 0.858365 0.099252 V\n0.500000 0.117223 0.867147 O\n0.000000 0.115886 0.369013 O\n0.000000 0.884316 0.632495 O\n0.500000 0.886998 0.122980 O\n0.500000 0.086146 0.561529 O\n0.000000 0.090609 0.057576 O\n0.000000 0.914561 0.937460 O\n0.500000 0.918262 0.443591 O\n0.000000 0.285163 0.879103 O\n0.500000 0.281750 0.382438 O\n0.500000 0.717185 0.610918 O\n0.000000 0.716641 0.121155 O\n0.500000 0.286168 0.644783 O\n0.000000 0.284473 0.146979 O\n0.000000 0.711843 0.855811 O\n0.500000 0.715608 0.352719 O\n0.000000 0.111982 0.733827 O\n0.500000 0.108251 0.236127 O\n0.500000 0.890367 0.764450 O\n0.000000 0.904085 0.254736 O\n0.500000 0.495019 0.826304 O\n0.500000 0.500730 0.171685 O\n0.000000 0.462714 0.473006 O\n0.000000 0.463860 0.589399 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 2.8038410578984787,
"density_atomic": 0.06700482089257254,
"volume": 492.50187613975163,
"volume_molar": 8.98762309902324,
"formula_full": "Ca1 V8 O24",
"formula_reduced": "CaV8O24",
"formula_anonymous": "AB8C24",
"energy": -246.45303277,
"energy_per_atom": -7.4682737203030305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.98903277,
"band_gap": 0.3682,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0033929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.204000Z",
"spacegroup": 6
},
{
"id": "mp-1661984",
"created_at": "2022-09-04T14:42:11.239597Z",
"structure_string": "Tl6 Co6 O16\n1.0\n0.128150 5.555854 0.001886\n-0.021126 0.002132 11.397319\n5.597279 0.128270 0.005684\nTl Co O\n6 6 16\ndirect\n0.790595 0.500407 0.253421 Tl\n0.292622 0.500434 0.735333 Tl\n0.702799 0.178382 0.268310 Tl\n0.196616 0.822127 0.739037 Tl\n0.700212 0.822120 0.268194 Tl\n0.199152 0.178023 0.738855 Tl\n0.695461 0.000323 0.802547 Co\n0.744965 0.670219 0.754543 Co\n0.746546 0.329727 0.754917 Co\n0.193641 0.000120 0.202337 Co\n0.250369 0.329177 0.243431 Co\n0.248385 0.670983 0.242929 Co\n0.961917 0.277918 0.045734 O\n0.464627 0.719096 0.936669 O\n0.466986 0.280744 0.938300 O\n0.957283 0.720637 0.045808 O\n0.843774 0.999941 0.124074 O\n0.339994 0.999682 0.869506 O\n0.178560 0.499974 0.138174 O\n0.678883 0.500001 0.863896 O\n0.306771 0.145858 0.351452 O\n0.804471 0.853534 0.645769 O\n0.305319 0.853894 0.350834 O\n0.805561 0.146665 0.645707 O\n0.559229 0.365427 0.444109 O\n0.046974 0.637403 0.575280 O\n0.049489 0.363472 0.576519 O\n0.555200 0.633712 0.444313 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"Co",
"O"
],
"chemical_system": "Co-O-Tl",
"density": 8.60585368308342,
"density_atomic": 0.0790417204282453,
"volume": 354.2433014906175,
"volume_molar": 7.618939374512916,
"formula_full": "Tl6 Co6 O16",
"formula_reduced": "Tl3Co3O8",
"formula_anonymous": "A3B3C8",
"energy": -166.10952987,
"energy_per_atom": -5.932483209642856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.28952987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9621446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.749000Z",
"spacegroup": 6
},
{
"id": "mp-1227010",
"created_at": "2022-09-04T14:42:11.244039Z",
"structure_string": "Ce6 Al3 Ga3 Ni6\n1.0\n4.022880 0.000000 0.000000\n0.000000 6.939776 0.000000\n0.000000 0.051877 11.962572\nCe Al Ga Ni\n6 3 3 6\ndirect\n0.500000 0.427048 0.999977 Ce\n0.500000 0.925479 0.500432 Ce\n0.500000 0.786986 0.787356 Ce\n0.500000 0.288251 0.288740 Ce\n0.500000 0.289658 0.710296 Ce\n0.500000 0.787951 0.211559 Ce\n0.000000 0.115275 0.115468 Al\n0.000000 0.115024 0.884328 Al\n0.000000 0.615037 0.385373 Al\n0.000000 0.265707 0.499593 Ga\n0.000000 0.766814 0.999845 Ga\n0.000000 0.617880 0.616760 Ga\n0.000000 0.000751 0.668047 Ni\n0.000000 0.497703 0.167735 Ni\n0.000000 0.497586 0.833833 Ni\n0.000000 0.997735 0.332437 Ni\n0.500000 0.003619 0.999863 Ni\n0.500000 0.501698 0.498356 Ni\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ce",
"Al",
"Ga",
"Ni"
],
"chemical_system": "Al-Ce-Ga-Ni",
"density": 7.373511673989125,
"density_atomic": 0.0538971014446182,
"volume": 333.9697222585494,
"volume_molar": 11.173403761217164,
"formula_full": "Ce6 Al3 Ga3 Ni6",
"formula_reduced": "Ce2AlGaNi2",
"formula_anonymous": "ABC2D2",
"energy": -101.27822933,
"energy_per_atom": -5.626568296111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.27822933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0226399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.723000Z",
"spacegroup": 6
},
{
"id": "mp-1076260",
"created_at": "2022-09-04T14:42:11.335624Z",
"structure_string": "Sr5 Ca3 Fe2 Co6 O24\n1.0\n7.733774 0.000000 0.000000\n0.000000 7.679440 0.000000\n0.000000 0.002606 7.723610\nSr Ca Fe Co O\n5 3 2 6 24\ndirect\n0.500000 0.253165 0.247542 Sr\n0.000000 0.253171 0.247490 Sr\n0.500000 0.253239 0.752852 Sr\n0.000000 0.252895 0.752641 Sr\n0.500000 0.747278 0.753007 Sr\n0.500000 0.743568 0.241463 Ca\n0.000000 0.744247 0.240646 Ca\n0.000000 0.743910 0.759873 Ca\n0.249496 0.998003 0.000817 Fe\n0.750504 0.998003 0.000817 Fe\n0.249256 0.501274 0.000620 Co\n0.750744 0.501274 0.000620 Co\n0.248915 0.995581 0.499302 Co\n0.751085 0.995581 0.499302 Co\n0.249270 0.502041 0.498794 Co\n0.750730 0.502041 0.498794 Co\n0.249429 0.992438 0.255492 O\n0.750571 0.992438 0.255492 O\n0.248297 0.504554 0.235624 O\n0.751703 0.504554 0.235624 O\n0.246707 0.995020 0.744931 O\n0.753293 0.995020 0.744931 O\n0.247266 0.503504 0.765111 O\n0.752734 0.503504 0.765111 O\n0.248880 0.250843 0.000847 O\n0.751120 0.250843 0.000847 O\n0.246832 0.748725 0.002444 O\n0.753168 0.748725 0.002444 O\n0.249157 0.262332 0.499730 O\n0.750843 0.262332 0.499730 O\n0.248598 0.739031 0.498112 O\n0.751402 0.739031 0.498112 O\n0.500000 0.995047 0.002964 O\n0.000000 0.994026 0.001607 O\n0.500000 0.509963 0.004811 O\n0.000000 0.516310 0.001732 O\n0.500000 0.997193 0.497999 O\n0.000000 0.995284 0.499389 O\n0.500000 0.506225 0.492568 O\n0.000000 0.507785 0.499769 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 5.095533920246653,
"density_atomic": 0.08720043006178312,
"volume": 458.71333400144084,
"volume_molar": 6.906090664613926,
"formula_full": "Sr5 Ca3 Fe2 Co6 O24",
"formula_reduced": "Sr5Ca3Fe2(CoO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -273.46179007,
"energy_per_atom": -6.83654475175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.63379007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.4132904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.705000Z",
"spacegroup": 6
},
{
"id": "mp-1220887",
"created_at": "2022-09-04T14:42:11.610619Z",
"structure_string": "Nd10 Si20 Ni2 Ru6\n1.0\n0.000000 -4.087260 0.000000\n-4.159409 0.000000 1.072889\n-7.676694 0.000000 -40.567043\nNd Si Ni Ru\n10 20 2 6\ndirect\n0.750000 0.514424 0.043333 Nd\n0.750000 0.122029 0.241872 Nd\n0.750000 0.721616 0.439840 Nd\n0.750000 0.322169 0.638291 Nd\n0.750000 0.937348 0.837279 Nd\n0.250000 0.080871 0.158372 Nd\n0.250000 0.680545 0.358037 Nd\n0.250000 0.280299 0.557092 Nd\n0.250000 0.885944 0.756480 Nd\n0.250000 0.464643 0.959609 Nd\n0.750000 0.042522 0.103110 Si\n0.750000 0.645557 0.302270 Si\n0.750000 0.253019 0.502350 Si\n0.750000 0.848016 0.701980 Si\n0.750000 0.374331 0.899579 Si\n0.250000 0.558116 0.102227 Si\n0.250000 0.154663 0.301473 Si\n0.250000 0.752427 0.501485 Si\n0.250000 0.355614 0.701040 Si\n0.250000 0.024688 0.898457 Si\n0.750000 0.595856 0.183263 Si\n0.750000 0.193646 0.383380 Si\n0.750000 0.792981 0.581753 Si\n0.750000 0.398250 0.779490 Si\n0.750000 0.979815 0.982105 Si\n0.250000 0.994364 0.016352 Si\n0.250000 0.605398 0.215868 Si\n0.250000 0.207672 0.417169 Si\n0.250000 0.808946 0.616450 Si\n0.250000 0.421946 0.815691 Si\n0.750000 0.559434 0.128636 Ni\n0.750000 0.161827 0.328480 Ni\n0.750000 0.884191 0.923095 Ru\n0.250000 0.040615 0.073659 Ru\n0.250000 0.638545 0.272995 Ru\n0.250000 0.237458 0.475117 Ru\n0.250000 0.841395 0.674705 Ru\n0.250000 0.515779 0.875136 Ru\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Nd",
"Si",
"Ni",
"Ru"
],
"chemical_system": "Nd-Ni-Ru-Si",
"density": 6.262512831960397,
"density_atomic": 0.05253501050095377,
"volume": 723.3271610236018,
"volume_molar": 11.463099945303462,
"formula_full": "Nd10 Si20 Ni2 Ru6",
"formula_reduced": "Nd5Si10NiRu3",
"formula_anonymous": "AB3C5D10",
"energy": -249.05497913,
"energy_per_atom": -6.554078398157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.47497913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.451000Z",
"spacegroup": 6
},
{
"id": "mp-754865",
"created_at": "2022-09-04T14:42:11.631639Z",
"structure_string": "Fe10 O9 F11\n1.0\n15.417435 0.000000 0.000000\n0.000000 4.774615 0.000000\n0.000000 0.389259 4.769654\nFe O F\n10 9 11\ndirect\n0.297743 0.004294 0.994800 Fe\n0.500000 0.001368 0.998362 Fe\n0.702257 0.004294 0.994800 Fe\n0.909564 0.970557 0.010890 Fe\n0.090436 0.970557 0.010890 Fe\n0.402122 0.501042 0.498861 Fe\n0.791958 0.507572 0.485700 Fe\n0.597878 0.501042 0.498861 Fe\n0.000000 0.548557 0.506377 Fe\n0.208042 0.507572 0.485700 Fe\n0.000000 0.798640 0.797912 O\n0.304033 0.703298 0.293672 O\n0.500000 0.702932 0.297324 O\n0.695967 0.703298 0.293672 O\n0.894765 0.685081 0.318750 O\n0.105235 0.685081 0.318750 O\n0.301541 0.300863 0.695696 O\n0.500000 0.300913 0.699124 O\n0.698459 0.300863 0.695696 O\n0.400446 0.810055 0.805165 F\n0.599554 0.810055 0.805165 F\n0.797509 0.801704 0.802846 F\n0.202491 0.801704 0.802846 F\n0.896748 0.295839 0.708079 F\n0.103252 0.295839 0.708079 F\n0.400249 0.194281 0.188821 F\n0.798736 0.193233 0.191854 F\n0.599751 0.194281 0.188821 F\n0.201264 0.193233 0.191854 F\n0.000000 0.211950 0.210632 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.310559501634752,
"density_atomic": 0.08544445714123819,
"volume": 351.1052794262655,
"volume_molar": 7.0480180476136765,
"formula_full": "Fe10 O9 F11",
"formula_reduced": "Fe10O9F11",
"formula_anonymous": "A9B10C11",
"energy": -211.98570809,
"energy_per_atom": -7.0661902696666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.16070809,
"band_gap": 1.1971,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 49.000186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.133000Z",
"spacegroup": 6
},
{
"id": "mp-1177409",
"created_at": "2022-09-04T14:42:12.863495Z",
"structure_string": "Li4 Fe3 Sb1 P4 O16\n1.0\n6.305989 0.000000 0.000000\n0.000000 4.770758 0.000000\n0.000000 0.321066 10.749155\nLi Fe Sb P O\n4 3 1 4 16\ndirect\n0.248851 0.992850 0.991921 Li\n0.751149 0.992850 0.991921 Li\n0.752423 0.506708 0.505269 Li\n0.247577 0.506708 0.505269 Li\n0.000000 0.465310 0.786710 Fe\n0.500000 0.517308 0.205243 Fe\n0.500000 0.968683 0.724568 Fe\n0.000000 0.074980 0.288547 Sb\n0.500000 0.086867 0.418042 P\n0.500000 0.411110 0.903008 P\n0.000000 0.573577 0.078403 P\n0.000000 0.922661 0.608767 P\n0.500000 0.198423 0.551912 O\n0.311648 0.236927 0.347246 O\n0.688352 0.236927 0.347246 O\n0.000000 0.244885 0.606947 O\n0.000000 0.249339 0.070522 O\n0.303024 0.284822 0.833553 O\n0.696976 0.284822 0.833553 O\n0.500000 0.278765 0.037452 O\n0.000000 0.715546 0.945674 O\n0.793345 0.682356 0.143209 O\n0.206655 0.682356 0.143209 O\n0.500000 0.733875 0.900648 O\n0.500000 0.767608 0.408372 O\n0.800982 0.787658 0.674666 O\n0.199018 0.787658 0.674666 O\n0.000000 0.808419 0.473457 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Sb",
"density": 3.57875805731803,
"density_atomic": 0.08658508944587108,
"volume": 323.38131402525465,
"volume_molar": 6.95517068647802,
"formula_full": "Li4 Fe3 Sb1 P4 O16",
"formula_reduced": "Li4Fe3Sb(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -204.19994894,
"energy_per_atom": -7.292855319285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.43994894,
"band_gap": 0.3464999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9998568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.588000Z",
"spacegroup": 6
},
{
"id": "mp-1222700",
"created_at": "2022-09-04T14:42:12.965473Z",
"structure_string": "Li3 Ta12 O31\n1.0\n3.900177 0.000000 0.000000\n0.000000 9.057414 0.000000\n0.000000 0.128500 17.082586\nLi Ta O\n3 12 31\ndirect\n0.500000 0.956851 0.382125 Li\n0.500000 0.042389 0.622524 Li\n0.500000 0.952301 0.114835 Li\n0.000000 0.596361 0.367784 Ta\n0.000000 0.394714 0.631974 Ta\n0.000000 0.601345 0.130360 Ta\n0.000000 0.406965 0.866789 Ta\n0.000000 0.942993 0.250127 Ta\n0.000000 0.054967 0.754885 Ta\n0.000000 0.191072 0.442818 Ta\n0.000000 0.804027 0.558201 Ta\n0.000000 0.195318 0.059108 Ta\n0.000000 0.819275 0.943844 Ta\n0.000000 0.308881 0.250041 Ta\n0.000000 0.694749 0.748247 Ta\n0.000000 0.537069 0.249942 O\n0.000000 0.459520 0.752260 O\n0.000000 0.664673 0.476785 O\n0.000000 0.333686 0.522735 O\n0.000000 0.669882 0.023147 O\n0.000000 0.339587 0.972924 O\n0.000000 0.115190 0.325739 O\n0.000000 0.881683 0.674919 O\n0.000000 0.117560 0.172918 O\n0.000000 0.878804 0.825083 O\n0.500000 0.161951 0.435369 O\n0.500000 0.838255 0.564040 O\n0.500000 0.170960 0.061579 O\n0.500000 0.827885 0.937049 O\n0.000000 0.373184 0.367700 O\n0.000000 0.624255 0.632617 O\n0.000000 0.376015 0.130609 O\n0.000000 0.619688 0.870023 O\n0.000000 0.999194 0.499498 O\n0.000000 0.995668 0.009738 O\n0.000000 0.809870 0.337971 O\n0.000000 0.187530 0.662032 O\n0.000000 0.811409 0.162156 O\n0.000000 0.205650 0.832942 O\n0.500000 0.296049 0.248893 O\n0.500000 0.693056 0.751904 O\n0.500000 0.946261 0.249073 O\n0.500000 0.055468 0.743429 O\n0.500000 0.594696 0.370163 O\n0.500000 0.406258 0.632547 O\n0.500000 0.595836 0.130554 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 7.39716188621466,
"density_atomic": 0.07622820265878298,
"volume": 603.4511951686414,
"volume_molar": 7.900147911077805,
"formula_full": "Li3 Ta12 O31",
"formula_reduced": "Li3Ta12O31",
"formula_anonymous": "A3B12C31",
"energy": -448.4796172900001,
"energy_per_atom": -9.749556897608697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.18261729000005,
"band_gap": 0.9834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0866132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.451000Z",
"spacegroup": 6
}
]
}