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=formula_reduced&page=12103",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=12101",
"results": [
{
"id": "mp-582924",
"created_at": "2022-09-04T14:42:41.221721Z",
"structure_string": "Zr6 Fe23\n1.0\n0.000000 5.848252 5.848252\n5.848252 0.000000 5.848252\n5.848252 5.848252 0.000000\nZr Fe\n6 23\ndirect\n0.205895 0.205895 0.794105 Zr\n0.205895 0.794105 0.794105 Zr\n0.205895 0.794105 0.205895 Zr\n0.794105 0.205895 0.205895 Zr\n0.794105 0.205895 0.794105 Zr\n0.794105 0.794105 0.205895 Zr\n0.172559 0.172559 0.172559 Fe\n0.827441 0.827441 0.827441 Fe\n0.000000 0.500000 0.000000 Fe\n0.621649 0.135053 0.621649 Fe\n0.827441 0.827441 0.517676 Fe\n0.864947 0.378351 0.378351 Fe\n0.500000 0.500000 0.000000 Fe\n0.172559 0.482324 0.172559 Fe\n0.482324 0.172559 0.172559 Fe\n0.378351 0.378351 0.378351 Fe\n0.500000 0.500000 0.500000 Fe\n0.517676 0.827441 0.827441 Fe\n0.135053 0.621649 0.621649 Fe\n0.827441 0.517676 0.827441 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.378351 0.378351 0.864947 Fe\n0.172559 0.172559 0.482324 Fe\n0.378351 0.864947 0.378351 Fe\n0.621649 0.621649 0.621649 Fe\n0.500000 0.000000 0.000000 Fe\n0.621649 0.621649 0.135053 Fe\n0.000000 0.000000 0.500000 Fe\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Zr",
"Fe"
],
"chemical_system": "Fe-Zr",
"density": 7.603506886159133,
"density_atomic": 0.07249194765652403,
"volume": 400.0444316575083,
"volume_molar": 8.307323716192121,
"formula_full": "Zr6 Fe23",
"formula_reduced": "Zr6Fe23",
"formula_anonymous": "A6B23",
"energy": -250.92726156,
"energy_per_atom": -8.652664191724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.92726156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.1485395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.790000Z",
"spacegroup": 225
},
{
"id": "mp-1215351",
"created_at": "2022-09-04T14:41:13.192850Z",
"structure_string": "Zr6 Fe2 O1\n1.0\n1.652994 5.746145 0.000000\n-1.652994 5.746145 0.000000\n0.000000 0.057733 9.189170\nZr Fe O\n6 2 1\ndirect\n0.633565 0.633565 0.043884 Zr\n0.366435 0.366435 0.956116 Zr\n0.633634 0.633634 0.457684 Zr\n0.366366 0.366366 0.542316 Zr\n0.046608 0.046608 0.747515 Zr\n0.953392 0.953392 0.252485 Zr\n0.744424 0.744424 0.749322 Fe\n0.255576 0.255576 0.250678 Fe\n0.000000 0.000000 0.500000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zr",
"density": 6.4212594736425395,
"density_atomic": 0.05155708677246204,
"volume": 174.56378091570392,
"volume_molar": 11.680529558579677,
"formula_full": "Zr6 Fe2 O1",
"formula_reduced": "Zr6Fe2O",
"formula_anonymous": "AB2C6",
"energy": -75.80699329,
"energy_per_atom": -8.422999254444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.60799329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6636037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.649000Z",
"spacegroup": 12
},
{
"id": "mp-1205897",
"created_at": "2022-09-04T14:44:14.244440Z",
"structure_string": "Zr6 Fe1 Bi2\n1.0\n0.000000 0.000000 -3.654848\n-3.990382 -6.911545 0.000000\n-3.990382 6.911545 0.000000\nZr Fe Bi\n6 1 2\ndirect\n0.500000 0.764496 0.764496 Zr\n0.500000 0.000000 0.235504 Zr\n0.500000 0.235504 0.000000 Zr\n0.000000 0.390663 0.390663 Zr\n0.000000 0.000000 0.609337 Zr\n0.000000 0.609337 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.666667 0.333333 Bi\n0.500000 0.333333 0.666667 Bi\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Bi"
],
"chemical_system": "Bi-Fe-Zr",
"density": 8.411038593182363,
"density_atomic": 0.04464302154992036,
"volume": 201.5992575667418,
"volume_molar": 13.489545624204606,
"formula_full": "Zr6 Fe1 Bi2",
"formula_reduced": "Zr6FeBi2",
"formula_anonymous": "AB2C6",
"energy": -70.34656084,
"energy_per_atom": -7.816284537777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.34656084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.822000Z",
"spacegroup": 189
},
{
"id": "mp-28903",
"created_at": "2022-09-04T14:43:53.311619Z",
"structure_string": "Zr12 Fe2 Cl28\n1.0\n6.595422 -7.349547 0.000000\n6.595422 7.349547 0.000000\n0.000000 0.000000 12.011981\nZr Fe Cl\n12 2 28\ndirect\n0.047504 0.807810 0.381064 Zr\n0.848286 0.848286 0.611246 Zr\n0.151714 0.151714 0.388754 Zr\n0.348286 0.348286 0.888754 Zr\n0.452496 0.692190 0.881064 Zr\n0.651714 0.651714 0.111246 Zr\n0.192190 0.952496 0.618936 Zr\n0.307810 0.547504 0.118936 Zr\n0.547504 0.307810 0.118936 Zr\n0.952496 0.192190 0.618936 Zr\n0.807810 0.047504 0.381064 Zr\n0.692190 0.452496 0.881064 Zr\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.360776 0.117530 0.507870 Cl\n0.100538 0.600538 0.250000 Cl\n0.247882 0.752118 0.500000 Cl\n0.252118 0.747882 0.000000 Cl\n0.752118 0.247882 0.500000 Cl\n0.747882 0.252118 0.000000 Cl\n0.843523 0.843523 0.244289 Cl\n0.656477 0.656477 0.744289 Cl\n0.343523 0.343523 0.255711 Cl\n0.156477 0.156477 0.755711 Cl\n0.600538 0.100538 0.250000 Cl\n0.899462 0.399462 0.750000 Cl\n0.963797 0.207104 0.255186 Cl\n0.536203 0.292896 0.755186 Cl\n0.382470 0.139224 0.007870 Cl\n0.792896 0.036203 0.744814 Cl\n0.036203 0.792896 0.744814 Cl\n0.463797 0.707104 0.244814 Cl\n0.292896 0.536203 0.755186 Cl\n0.207104 0.963797 0.255186 Cl\n0.139224 0.382470 0.007870 Cl\n0.707104 0.463797 0.244814 Cl\n0.882470 0.639224 0.492130 Cl\n0.617530 0.860776 0.992130 Cl\n0.860776 0.617530 0.992130 Cl\n0.639224 0.882470 0.492130 Cl\n0.117530 0.360776 0.507870 Cl\n0.399462 0.899462 0.750000 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-Zr",
"density": 3.135730852680322,
"density_atomic": 0.036066292294048355,
"volume": 1164.5222541195571,
"volume_molar": 16.697421267763005,
"formula_full": "Zr12 Fe2 Cl28",
"formula_reduced": "Zr6FeCl14",
"formula_anonymous": "AB6C14",
"energy": -258.52941421,
"energy_per_atom": -6.155462243095239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.33741421,
"band_gap": 1.446,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000261,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.421000Z",
"spacegroup": 64
},
{
"id": "mp-1192112",
"created_at": "2022-09-04T14:45:09.358811Z",
"structure_string": "Zr6 Fe1 Cl15\n1.0\n-5.185935 5.185935 5.185935\n5.185935 -5.185935 5.185935\n5.185935 5.185935 -5.185935\nZr Fe Cl\n6 1 15\ndirect\n0.760777 0.760777 0.000000 Zr\n0.239223 0.000000 0.239223 Zr\n0.000000 0.239223 0.239223 Zr\n0.239223 0.239223 0.000000 Zr\n0.760777 0.000000 0.760777 Zr\n0.000000 0.760777 0.760777 Zr\n0.000000 0.000000 0.000000 Fe\n0.247242 0.247242 0.494485 Cl\n0.752758 0.000000 0.247242 Cl\n0.000000 0.752758 0.247242 Cl\n0.752758 0.247242 0.000000 Cl\n0.247242 0.494485 0.247242 Cl\n0.000000 0.247242 0.752758 Cl\n0.247242 0.752758 0.000000 Cl\n0.247242 0.000000 0.752758 Cl\n0.494485 0.247242 0.247242 Cl\n0.752758 0.752758 0.505515 Cl\n0.752758 0.505515 0.752758 Cl\n0.505515 0.752758 0.752758 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-Zr",
"density": 3.3782955274011908,
"density_atomic": 0.039434967051713433,
"volume": 557.880521902049,
"volume_molar": 15.27106831889274,
"formula_full": "Zr6 Fe1 Cl15",
"formula_reduced": "Zr6FeCl15",
"formula_anonymous": "AB6C15",
"energy": -132.80921004,
"energy_per_atom": -6.036782274545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.59921004000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.768487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.844000Z",
"spacegroup": 229
},
{
"id": "mp-1207511",
"created_at": "2022-09-04T14:44:59.397370Z",
"structure_string": "Zr12 Fe2 I28\n1.0\n7.520528 -8.162848 0.000000\n7.520528 8.162848 0.000000\n0.000000 0.000000 13.369653\nZr Fe I\n12 2 28\ndirect\n0.954752 0.175157 0.112006 Zr\n0.045248 0.824843 0.887994 Zr\n0.545248 0.324843 0.612006 Zr\n0.675157 0.454752 0.387994 Zr\n0.454752 0.675157 0.387994 Zr\n0.324843 0.545248 0.612006 Zr\n0.824843 0.045248 0.887994 Zr\n0.175157 0.954752 0.112006 Zr\n0.363268 0.363268 0.399773 Zr\n0.636732 0.636732 0.600227 Zr\n0.136732 0.136732 0.899773 Zr\n0.863268 0.863268 0.100227 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.286839 0.534810 0.254500 I\n0.713161 0.465190 0.745500 I\n0.213161 0.965190 0.754500 I\n0.034810 0.786839 0.245500 I\n0.786839 0.034810 0.245500 I\n0.965190 0.213161 0.754500 I\n0.465190 0.713161 0.745500 I\n0.534810 0.286839 0.254500 I\n0.113681 0.360318 0.009624 I\n0.886319 0.639682 0.990376 I\n0.386319 0.139682 0.509624 I\n0.860318 0.613681 0.490376 I\n0.613681 0.860318 0.490376 I\n0.139682 0.386319 0.509624 I\n0.639682 0.886319 0.990376 I\n0.360318 0.113681 0.009624 I\n0.896797 0.396797 0.250000 I\n0.103203 0.603203 0.750000 I\n0.603203 0.103203 0.750000 I\n0.396797 0.896797 0.250000 I\n0.749568 0.250432 0.000000 I\n0.250432 0.749568 0.000000 I\n0.750432 0.249568 0.500000 I\n0.249568 0.750432 0.500000 I\n0.149929 0.149929 0.261122 I\n0.850071 0.850071 0.738878 I\n0.350071 0.350071 0.761122 I\n0.649929 0.649929 0.238878 I\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"I"
],
"chemical_system": "Fe-I-Zr",
"density": 4.814916862958766,
"density_atomic": 0.02558639599010501,
"volume": 1641.4973025604154,
"volume_molar": 23.536494793283644,
"formula_full": "Zr12 Fe2 I28",
"formula_reduced": "Zr6FeI14",
"formula_anonymous": "AB6C14",
"energy": -211.87544772,
"energy_per_atom": -5.044653517142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.26344772,
"band_gap": 1.0524,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.525000Z",
"spacegroup": 64
},
{
"id": "mp-1207526",
"created_at": "2022-09-04T14:41:20.107808Z",
"structure_string": "Zr24 Fe4 S8\n1.0\n3.443538 0.000000 0.000000\n0.000000 12.720135 0.000000\n0.000000 0.000000 15.700291\nZr Fe S\n24 4 8\ndirect\n0.000000 0.026198 0.105348 Zr\n0.000000 0.973802 0.894652 Zr\n0.500000 0.473802 0.605348 Zr\n0.500000 0.526198 0.394652 Zr\n0.000000 0.416178 0.249968 Zr\n0.000000 0.583822 0.750032 Zr\n0.500000 0.083822 0.749968 Zr\n0.500000 0.916178 0.250032 Zr\n0.000000 0.088485 0.580105 Zr\n0.000000 0.911515 0.419895 Zr\n0.500000 0.411515 0.080105 Zr\n0.500000 0.588485 0.919895 Zr\n0.000000 0.330687 0.483808 Zr\n0.000000 0.669313 0.516192 Zr\n0.500000 0.169313 0.983808 Zr\n0.500000 0.830687 0.016192 Zr\n0.000000 0.697640 0.295373 Zr\n0.000000 0.302360 0.704627 Zr\n0.500000 0.802360 0.795373 Zr\n0.500000 0.197640 0.204627 Zr\n0.000000 0.621218 0.085618 Zr\n0.000000 0.378782 0.914382 Zr\n0.500000 0.878782 0.585618 Zr\n0.500000 0.121218 0.414382 Zr\n0.000000 0.258690 0.088508 Fe\n0.000000 0.741310 0.911492 Fe\n0.500000 0.241310 0.588508 Fe\n0.500000 0.758690 0.411492 Fe\n0.000000 0.066603 0.289619 S\n0.000000 0.933397 0.710381 S\n0.500000 0.433397 0.789619 S\n0.500000 0.566603 0.210381 S\n0.000000 0.813643 0.152603 S\n0.000000 0.186357 0.847397 S\n0.500000 0.686357 0.652603 S\n0.500000 0.313643 0.347397 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"S"
],
"chemical_system": "Fe-S-Zr",
"density": 6.445227875049053,
"density_atomic": 0.05234777154031424,
"volume": 687.7083577908481,
"volume_molar": 11.504101479013695,
"formula_full": "Zr24 Fe4 S8",
"formula_reduced": "Zr6FeS2",
"formula_anonymous": "AB2C6",
"energy": -304.69805539,
"energy_per_atom": -8.463834871944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.67405539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.184000Z",
"spacegroup": 58
},
{
"id": "mp-12962",
"created_at": "2022-09-04T14:41:04.790087Z",
"structure_string": "Zr6 Fe1 Sb2\n1.0\n3.924525 -6.797476 0.000000\n3.924525 6.797476 0.000000\n0.000000 0.000000 3.621370\nZr Fe Sb\n6 1 2\ndirect\n0.600130 0.000000 0.500000 Zr\n0.000000 0.240023 0.000000 Zr\n0.759977 0.759977 0.000000 Zr\n0.399870 0.399870 0.500000 Zr\n0.000000 0.600130 0.500000 Zr\n0.240023 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Sb"
],
"chemical_system": "Fe-Sb-Zr",
"density": 7.276886405790679,
"density_atomic": 0.046580573515589696,
"volume": 193.213593580763,
"volume_molar": 12.928438414319858,
"formula_full": "Zr6 Fe1 Sb2",
"formula_reduced": "Zr6FeSb2",
"formula_anonymous": "AB2C6",
"energy": -73.08569706999998,
"energy_per_atom": -8.120633007777776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.70169707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.865000Z",
"spacegroup": 189
},
{
"id": "mp-1207433",
"created_at": "2022-09-04T14:40:40.277322Z",
"structure_string": "Zr24 Fe4 Se8\n1.0\n0.000000 0.000000 3.509653\n12.930837 0.000000 0.000000\n0.000000 16.042208 0.000000\nZr Fe Se\n24 4 8\ndirect\n0.000000 0.333390 0.487431 Zr\n0.000000 0.666610 0.512569 Zr\n0.500000 0.166610 0.987431 Zr\n0.500000 0.833390 0.012569 Zr\n0.000000 0.091091 0.578862 Zr\n0.000000 0.908909 0.421138 Zr\n0.500000 0.408909 0.078862 Zr\n0.500000 0.591091 0.921138 Zr\n0.000000 0.699610 0.302504 Zr\n0.000000 0.300390 0.697496 Zr\n0.500000 0.800390 0.802504 Zr\n0.500000 0.199610 0.197496 Zr\n0.000000 0.027379 0.104784 Zr\n0.000000 0.972621 0.895216 Zr\n0.500000 0.472621 0.604784 Zr\n0.500000 0.527379 0.395217 Zr\n0.000000 0.618564 0.079168 Zr\n0.000000 0.381436 0.920832 Zr\n0.500000 0.881436 0.579168 Zr\n0.500000 0.118564 0.420832 Zr\n0.000000 0.413652 0.245173 Zr\n0.000000 0.586348 0.754827 Zr\n0.500000 0.086348 0.745173 Zr\n0.500000 0.913652 0.254827 Zr\n0.000000 0.258160 0.087385 Fe\n0.000000 0.741840 0.912615 Fe\n0.500000 0.241840 0.587385 Fe\n0.500000 0.758160 0.412615 Fe\n0.000000 0.813103 0.151974 Se\n0.000000 0.186897 0.848026 Se\n0.500000 0.686897 0.651974 Se\n0.500000 0.313103 0.348026 Se\n0.000000 0.070563 0.290482 Se\n0.000000 0.929437 0.709518 Se\n0.500000 0.429437 0.790482 Se\n0.500000 0.570563 0.209518 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Zr",
"density": 6.943860480047027,
"density_atomic": 0.049447864522408555,
"volume": 728.0395290616784,
"volume_molar": 12.178768119037608,
"formula_full": "Zr24 Fe4 Se8",
"formula_reduced": "Zr6FeSe2",
"formula_anonymous": "AB2C6",
"energy": -295.22529132,
"energy_per_atom": -8.200702536666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.44929132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.279000Z",
"spacegroup": 58
},
{
"id": "mp-1207263",
"created_at": "2022-09-04T14:47:07.518746Z",
"structure_string": "Zr6 Fe1 Sn2\n1.0\n0.000000 0.000000 -3.480788\n-4.018304 -6.959906 0.000000\n-4.018304 6.959906 0.000000\nZr Fe Sn\n6 1 2\ndirect\n0.500000 0.759419 0.759419 Zr\n0.500000 0.000000 0.240581 Zr\n0.500000 0.240581 0.000000 Zr\n0.000000 0.391499 0.391499 Zr\n0.000000 0.000000 0.608501 Zr\n0.000000 0.608501 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.666667 0.333333 Sn\n0.500000 0.333333 0.666667 Sn\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Sn"
],
"chemical_system": "Fe-Sn-Zr",
"density": 7.169508771751659,
"density_atomic": 0.046226262051224105,
"volume": 194.69452213174725,
"volume_molar": 13.027531305314636,
"formula_full": "Zr6 Fe1 Sn2",
"formula_reduced": "Zr6FeSn2",
"formula_anonymous": "AB2C6",
"energy": -71.34057649,
"energy_per_atom": -7.926730721111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.34057649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.447000Z",
"spacegroup": 189
},
{
"id": "mp-1207523",
"created_at": "2022-09-04T14:41:13.383179Z",
"structure_string": "Zr12 Fe2 Sn4 H20\n1.0\n4.095268 -7.093212 0.000000\n4.095268 7.093212 0.000000\n0.000000 0.000000 7.339850\nZr Fe Sn H\n12 2 4 20\ndirect\n0.745764 0.000000 0.000000 Zr\n0.000000 0.745764 0.000000 Zr\n0.745764 0.000000 0.500000 Zr\n0.254236 0.254236 0.000000 Zr\n0.000000 0.745764 0.500000 Zr\n0.254236 0.254236 0.500000 Zr\n0.421013 0.046636 0.250000 Zr\n0.953364 0.374378 0.250000 Zr\n0.046636 0.421013 0.750000 Zr\n0.625622 0.578987 0.250000 Zr\n0.374378 0.953364 0.750000 Zr\n0.578987 0.625622 0.750000 Zr\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.333333 0.666667 0.042928 Sn\n0.333333 0.666667 0.457072 Sn\n0.666667 0.333333 0.957072 Sn\n0.666667 0.333333 0.542928 Sn\n0.279153 0.000000 0.000000 H\n0.000000 0.279153 0.000000 H\n0.279153 0.000000 0.500000 H\n0.720847 0.720847 0.000000 H\n0.000000 0.279153 0.500000 H\n0.720847 0.720847 0.500000 H\n0.403477 0.291584 0.250000 H\n0.708416 0.111893 0.250000 H\n0.291584 0.403477 0.750000 H\n0.888107 0.596523 0.250000 H\n0.111893 0.708416 0.750000 H\n0.596523 0.888107 0.750000 H\n0.118372 0.237031 0.250000 H\n0.762969 0.881341 0.250000 H\n0.237031 0.118372 0.750000 H\n0.118659 0.881628 0.250000 H\n0.881341 0.762969 0.750000 H\n0.881628 0.118659 0.750000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Zr",
"Fe",
"Sn",
"H"
],
"chemical_system": "Fe-H-Sn-Zr",
"density": 6.625324520852446,
"density_atomic": 0.08911301721309246,
"volume": 426.4247939123427,
"volume_molar": 6.757868769721365,
"formula_full": "Zr12 Fe2 Sn4 H20",
"formula_reduced": "Zr6Fe(SnH5)2",
"formula_anonymous": "AB2C6D10",
"energy": -223.20086356,
"energy_per_atom": -5.873706935789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.62086356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6001617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.716000Z",
"spacegroup": 190
},
{
"id": "mp-9381",
"created_at": "2022-09-04T14:40:16.749807Z",
"structure_string": "Zr6 Fe1 Te2\n1.0\n3.923958 -6.796495 0.000000\n3.923958 6.796495 0.000000\n0.000000 0.000000 3.603935\nZr Fe Te\n6 1 2\ndirect\n0.760083 0.760083 0.500000 Zr\n0.000000 0.597513 0.000000 Zr\n0.239917 0.000000 0.500000 Zr\n0.000000 0.239917 0.500000 Zr\n0.597513 0.000000 0.000000 Zr\n0.402487 0.402487 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.500000 Te\n0.333333 0.666667 0.500000 Te\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Te"
],
"chemical_system": "Fe-Te-Zr",
"density": 7.415098832556212,
"density_atomic": 0.04681943971900527,
"volume": 192.22784497240914,
"volume_molar": 12.862479337947846,
"formula_full": "Zr6 Fe1 Te2",
"formula_reduced": "Zr6FeTe2",
"formula_anonymous": "AB2C6",
"energy": -71.64641053999999,
"energy_per_atom": -7.960712282222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.80241054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.609000Z",
"spacegroup": 189
}
]
}