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=10122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=10120",
"results": [
{
"id": "mp-1216934",
"created_at": "2022-09-04T14:40:33.232389Z",
"structure_string": "Ti2 Fe4 Bi4 Pb2 O18\n1.0\n2.826434 -4.895527 0.000000\n2.826434 4.895527 0.000000\n0.000000 0.000000 14.184895\nTi Fe Bi Pb O\n2 4 4 2 18\ndirect\n0.000000 0.000000 0.142684 Ti\n0.333333 0.666667 0.808524 Ti\n0.666667 0.333333 0.482206 Fe\n0.666667 0.333333 0.985182 Fe\n0.000000 0.000000 0.654023 Fe\n0.333333 0.666667 0.313310 Fe\n0.333333 0.666667 0.533947 Bi\n0.666667 0.333333 0.699547 Bi\n0.000000 0.000000 0.366260 Bi\n0.333333 0.666667 0.030859 Bi\n0.666667 0.333333 0.218092 Pb\n0.000000 0.000000 0.887067 Pb\n0.333866 0.215832 0.079818 O\n0.016340 0.572214 0.416968 O\n0.666967 0.888834 0.747284 O\n0.784168 0.118034 0.079818 O\n0.427786 0.444126 0.416968 O\n0.111166 0.778134 0.747284 O\n0.881966 0.666134 0.079818 O\n0.555874 0.983660 0.416968 O\n0.221866 0.333033 0.747284 O\n0.198956 0.885207 0.248723 O\n0.890662 0.240991 0.585580 O\n0.531202 0.549610 0.916527 O\n0.114793 0.313749 0.248723 O\n0.759009 0.649671 0.585580 O\n0.450390 0.981591 0.916527 O\n0.686251 0.801044 0.248723 O\n0.350329 0.109338 0.585580 O\n0.018409 0.468798 0.916527 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ti",
"Fe",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-Fe-O-Pb-Ti",
"density": 7.85716579641785,
"density_atomic": 0.0764234844129962,
"volume": 392.5494922199379,
"volume_molar": 7.879960991383304,
"formula_full": "Ti2 Fe4 Bi4 Pb2 O18",
"formula_reduced": "TiFe2Bi2PbO9",
"formula_anonymous": "ABC2D2E9",
"energy": -221.58047395,
"energy_per_atom": -7.386015798333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.19047395,
"band_gap": 2.1131,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0034439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.510000Z",
"spacegroup": 143
},
{
"id": "mp-1178889",
"created_at": "2022-09-04T14:40:34.905954Z",
"structure_string": "U4 Mo4\n1.0\n5.108309 0.000000 -0.665171\n0.000000 3.020080 0.000000\n1.280353 0.000000 9.905153\nU Mo\n4 4\ndirect\n0.250166 0.423102 0.341501 U\n0.749834 0.923102 0.158499 U\n0.749834 0.576898 0.658499 U\n0.250166 0.076898 0.841501 U\n0.750184 0.395605 0.902951 Mo\n0.249816 0.895605 0.597049 Mo\n0.249816 0.604395 0.097049 Mo\n0.750184 0.104395 0.402951 Mo\n",
"nsites": 8,
"nelements": 2,
"elements": [
"U",
"Mo"
],
"chemical_system": "Mo-U",
"density": 14.276091087366853,
"density_atomic": 0.05148540926184713,
"volume": 155.38382844182496,
"volume_molar": 11.696791083804516,
"formula_full": "U4 Mo4",
"formula_reduced": "UMo",
"formula_anonymous": "AB",
"energy": -85.57051333,
"energy_per_atom": -10.69631416625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.57051333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.510000Z",
"spacegroup": 62
},
{
"id": "mp-1198641",
"created_at": "2022-09-04T14:40:54.910644Z",
"structure_string": "Ba4 U4 Se8 O32\n1.0\n9.509625 0.000000 0.000000\n0.000000 7.876839 0.000000\n0.000000 5.090415 12.642387\nBa U Se O\n4 4 8 32\ndirect\n0.601876 0.334743 0.692905 Ba\n0.101876 0.665257 0.807095 Ba\n0.398124 0.665257 0.307095 Ba\n0.898124 0.334743 0.192905 Ba\n0.596404 0.765064 0.788023 U\n0.096404 0.234936 0.711977 U\n0.403596 0.234936 0.211977 U\n0.903596 0.765064 0.288023 U\n0.550791 0.722569 0.037184 Se\n0.050791 0.277431 0.462816 Se\n0.449209 0.277431 0.962816 Se\n0.949209 0.722569 0.537184 Se\n0.338215 0.020734 0.616619 Se\n0.838215 0.979266 0.883381 Se\n0.661785 0.979266 0.383381 Se\n0.161785 0.020734 0.116619 Se\n0.450038 0.747959 0.924981 O\n0.950038 0.252041 0.575019 O\n0.549962 0.252041 0.075019 O\n0.049962 0.747959 0.424981 O\n0.043434 0.552326 0.016631 O\n0.543434 0.447674 0.483369 O\n0.956566 0.447674 0.983369 O\n0.456566 0.552326 0.516631 O\n0.465187 0.535887 0.136512 O\n0.965187 0.464113 0.363488 O\n0.534813 0.464113 0.863488 O\n0.034813 0.535887 0.636512 O\n0.603970 0.006071 0.682169 O\n0.103970 0.993929 0.817831 O\n0.396030 0.993929 0.317831 O\n0.896030 0.006071 0.182169 O\n0.157112 0.003696 0.612805 O\n0.657112 0.996304 0.887195 O\n0.842888 0.996304 0.387195 O\n0.342888 0.003696 0.112805 O\n0.680471 0.665825 0.694001 O\n0.180471 0.334175 0.805999 O\n0.319529 0.334175 0.305999 O\n0.819529 0.665825 0.194001 O\n0.370622 0.805717 0.718122 O\n0.870622 0.194283 0.781878 O\n0.629378 0.194283 0.281878 O\n0.129378 0.805717 0.218122 O\n0.838119 0.815034 0.825333 O\n0.338119 0.184966 0.674667 O\n0.161881 0.184966 0.174667 O\n0.661881 0.815034 0.325333 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"U",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-U",
"density": 4.638143674546399,
"density_atomic": 0.05068702441794185,
"volume": 946.987923461715,
"volume_molar": 11.881030360638654,
"formula_full": "Ba4 U4 Se8 O32",
"formula_reduced": "BaU(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -328.70423865,
"energy_per_atom": -6.848004971875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.55223865,
"band_gap": 0.1038999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0056033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.507000Z",
"spacegroup": 14
},
{
"id": "mp-721851",
"created_at": "2022-09-04T14:40:56.067943Z",
"structure_string": "B24 H24 O48\n1.0\n8.956578 0.000000 0.000000\n0.000000 8.956578 0.000000\n0.000000 0.000000 8.956578\nB H O\n24 24 48\ndirect\n0.192025 0.581664 0.282922 B\n0.418336 0.717078 0.192025 B\n0.282922 0.807975 0.418336 B\n0.807975 0.418336 0.282922 B\n0.581664 0.282922 0.192025 B\n0.717078 0.192025 0.418336 B\n0.192025 0.418336 0.717078 B\n0.418336 0.282922 0.807975 B\n0.282922 0.192025 0.581664 B\n0.807975 0.581664 0.717078 B\n0.581664 0.717078 0.807975 B\n0.717078 0.807975 0.581664 B\n0.692025 0.782922 0.081664 B\n0.918336 0.692025 0.217078 B\n0.782922 0.918336 0.307975 B\n0.307975 0.782922 0.918336 B\n0.081664 0.692025 0.782922 B\n0.217078 0.918336 0.692025 B\n0.692025 0.217078 0.918336 B\n0.918336 0.307975 0.782922 B\n0.782922 0.081664 0.692025 B\n0.307975 0.217078 0.081664 B\n0.081664 0.307975 0.217078 B\n0.217078 0.081664 0.307975 B\n0.165637 0.610467 0.568378 H\n0.389533 0.431622 0.165637 H\n0.568378 0.834363 0.389533 H\n0.834363 0.389533 0.568378 H\n0.610467 0.568378 0.165637 H\n0.431622 0.165637 0.389533 H\n0.165637 0.389533 0.431622 H\n0.389533 0.568378 0.834363 H\n0.568378 0.165637 0.610467 H\n0.834363 0.610467 0.431622 H\n0.610467 0.431622 0.834363 H\n0.431622 0.834363 0.610467 H\n0.665637 0.068378 0.110467 H\n0.889533 0.665637 0.931622 H\n0.068378 0.889533 0.334363 H\n0.334363 0.068378 0.889533 H\n0.110467 0.665637 0.068378 H\n0.931622 0.889533 0.665637 H\n0.665637 0.931622 0.889533 H\n0.889533 0.334363 0.068378 H\n0.068378 0.110467 0.665637 H\n0.334363 0.931622 0.110467 H\n0.110467 0.334363 0.931622 H\n0.931622 0.110467 0.334363 H\n0.199605 0.668315 0.419323 O\n0.331685 0.580677 0.199605 O\n0.419323 0.800395 0.331685 O\n0.800395 0.331685 0.419323 O\n0.668315 0.419323 0.199605 O\n0.580677 0.199605 0.331685 O\n0.199605 0.331685 0.580677 O\n0.331685 0.419323 0.800395 O\n0.419323 0.199605 0.668315 O\n0.800395 0.668315 0.580677 O\n0.668315 0.580677 0.800395 O\n0.580677 0.800395 0.668315 O\n0.699605 0.919323 0.168315 O\n0.831685 0.699605 0.080677 O\n0.919323 0.831685 0.300395 O\n0.300395 0.919323 0.831685 O\n0.168315 0.699605 0.919323 O\n0.080677 0.831685 0.699605 O\n0.699605 0.080677 0.831685 O\n0.831685 0.300395 0.919323 O\n0.919323 0.168315 0.699605 O\n0.300395 0.080677 0.168315 O\n0.168315 0.300395 0.080677 O\n0.080677 0.168315 0.300395 O\n0.073432 0.644996 0.177521 O\n0.355004 0.822479 0.073432 O\n0.177521 0.926568 0.355004 O\n0.926568 0.355004 0.177521 O\n0.644996 0.177521 0.073432 O\n0.822479 0.073432 0.355004 O\n0.073432 0.355004 0.822479 O\n0.355004 0.177521 0.926568 O\n0.177521 0.073432 0.644996 O\n0.926568 0.644996 0.822479 O\n0.644996 0.822479 0.926568 O\n0.822479 0.926568 0.644996 O\n0.573432 0.677521 0.144996 O\n0.855004 0.573432 0.322479 O\n0.677521 0.855004 0.426568 O\n0.426568 0.677521 0.855004 O\n0.144996 0.573432 0.677521 O\n0.322479 0.855004 0.573432 O\n0.573432 0.322479 0.855004 O\n0.855004 0.426568 0.677521 O\n0.677521 0.144996 0.573432 O\n0.426568 0.322479 0.144996 O\n0.144996 0.426568 0.322479 O\n0.322479 0.144996 0.426568 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"B",
"H",
"O"
],
"chemical_system": "B-H-O",
"density": 2.4304348062214127,
"density_atomic": 0.13361182494694346,
"volume": 718.4992798213862,
"volume_molar": 4.507191457336474,
"formula_full": "B24 H24 O48",
"formula_reduced": "BHO2",
"formula_anonymous": "ABC2",
"energy": -695.53097627,
"energy_per_atom": -7.245114336145833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -662.55497627,
"band_gap": 7.0739,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.504000Z",
"spacegroup": 218
},
{
"id": "mp-28160",
"created_at": "2022-09-04T14:40:52.697401Z",
"structure_string": "Ca6 C6 Cl4\n1.0\n1.930258 -6.755938 0.000000\n1.930258 6.755938 0.000000\n0.000000 0.000000 11.566978\nCa C Cl\n6 6 4\ndirect\n0.656782 0.343218 0.560910 Ca\n0.343218 0.656782 0.439090 Ca\n0.343218 0.656782 0.060910 Ca\n0.656782 0.343218 0.939090 Ca\n0.121279 0.878721 0.250000 Ca\n0.878721 0.121279 0.750000 Ca\n0.267288 0.732712 0.635148 C\n0.732712 0.267288 0.364852 C\n0.732712 0.267288 0.135148 C\n0.267288 0.732712 0.864852 C\n0.742173 0.257827 0.250000 C\n0.257827 0.742173 0.750000 C\n0.528993 0.471007 0.750000 Cl\n0.471007 0.528993 0.250000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"C",
"Cl"
],
"chemical_system": "C-Ca-Cl",
"density": 2.5008242051849963,
"density_atomic": 0.05303579228204059,
"volume": 301.6830580169922,
"volume_molar": 11.354861501784837,
"formula_full": "Ca6 C6 Cl4",
"formula_reduced": "Ca3C3Cl2",
"formula_anonymous": "A2B3C3",
"energy": -93.52359267,
"energy_per_atom": -5.845224541875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.06759267,
"band_gap": 1.2768000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043845,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.503000Z",
"spacegroup": 63
},
{
"id": "mp-12704",
"created_at": "2022-09-04T14:40:56.409322Z",
"structure_string": "Tb4 Ga4 Pd4\n1.0\n4.491093 0.000000 0.000000\n0.000000 6.977928 0.000000\n0.000000 0.000000 7.680750\nTb Ga Pd\n4 4 4\ndirect\n0.250000 0.482705 0.198163 Tb\n0.750000 0.517295 0.801837 Tb\n0.250000 0.982705 0.301837 Tb\n0.750000 0.017295 0.698163 Tb\n0.250000 0.824442 0.924007 Ga\n0.750000 0.175558 0.075993 Ga\n0.250000 0.324442 0.575993 Ga\n0.750000 0.675558 0.424007 Ga\n0.750000 0.780910 0.096377 Pd\n0.250000 0.219090 0.903623 Pd\n0.750000 0.280910 0.403623 Pd\n0.250000 0.719090 0.596377 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Tb",
"density": 9.24613720982826,
"density_atomic": 0.0498538937948945,
"volume": 240.70336510463122,
"volume_molar": 12.079579550548011,
"formula_full": "Tb4 Ga4 Pd4",
"formula_reduced": "TbGaPd",
"formula_anonymous": "ABC",
"energy": -62.05324836999999,
"energy_per_atom": -5.171104030833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.05324836999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.501000Z",
"spacegroup": 62
},
{
"id": "mp-1188187",
"created_at": "2022-09-04T14:40:34.428900Z",
"structure_string": "Li6 Zn4 Sn8\n1.0\n2.275415 -3.941135 0.000000\n2.275415 3.941135 0.000000\n0.000000 0.000000 22.218388\nLi Zn Sn\n6 4 8\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.392260 Li\n0.666667 0.333333 0.607740 Li\n0.666667 0.333333 0.892260 Li\n0.333333 0.666667 0.107740 Li\n0.333333 0.666667 0.845447 Zn\n0.666667 0.333333 0.154553 Zn\n0.666667 0.333333 0.345447 Zn\n0.333333 0.666667 0.654553 Zn\n0.333333 0.666667 0.970714 Sn\n0.666667 0.333333 0.029286 Sn\n0.666667 0.333333 0.470714 Sn\n0.333333 0.666667 0.529286 Sn\n0.000000 0.000000 0.316591 Sn\n0.000000 0.000000 0.683409 Sn\n0.000000 0.000000 0.816591 Sn\n0.000000 0.000000 0.183409 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Sn"
],
"chemical_system": "Li-Sn-Zn",
"density": 5.221106197448604,
"density_atomic": 0.045169786169618316,
"volume": 398.4964624894991,
"volume_molar": 13.332232163743464,
"formula_full": "Li6 Zn4 Sn8",
"formula_reduced": "Li3(ZnSn2)2",
"formula_anonymous": "A2B3C4",
"energy": -53.14183576,
"energy_per_atom": -2.952324208888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.14183576,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.499000Z",
"spacegroup": 194
},
{
"id": "mp-1217890",
"created_at": "2022-09-04T14:40:58.157250Z",
"structure_string": "Ta1 Se1 S1\n1.0\n1.716664 -2.973349 0.000000\n1.716664 2.973349 0.000000\n0.000000 0.000000 6.399950\nTa Se S\n1 1 1\ndirect\n0.666667 0.333333 0.010597 Ta\n0.333333 0.666667 0.743908 Se\n0.000000 0.000000 0.245495 S\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ta",
"Se",
"S"
],
"chemical_system": "S-Se-Ta",
"density": 7.420853309436702,
"density_atomic": 0.0459180556812503,
"volume": 65.333776778902,
"volume_molar": 13.114973338165576,
"formula_full": "Ta1 Se1 S1",
"formula_reduced": "TaSeS",
"formula_anonymous": "ABC",
"energy": -23.16486267,
"energy_per_atom": -7.7216208900000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.18986267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0149374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.497000Z",
"spacegroup": 156
},
{
"id": "mp-531566",
"created_at": "2022-09-04T14:40:54.061603Z",
"structure_string": "La16 Mn14 O48\n1.0\n7.887319 0.000000 0.000000\n-3.740369 8.698917 0.000000\n-3.875234 -1.855939 14.162671\nLa Mn O\n16 14 48\ndirect\n0.944075 0.291593 0.556641 La\n0.181079 0.064530 0.318100 La\n0.422829 0.302147 0.557790 La\n0.577171 0.697853 0.442210 La\n0.421851 0.800111 0.059463 La\n0.698833 0.058441 0.318781 La\n0.816673 0.433999 0.180425 La\n0.055925 0.708407 0.443359 La\n0.701896 0.561314 0.817755 La\n0.943587 0.790991 0.057680 La\n0.056413 0.209009 0.942320 La\n0.298104 0.438686 0.182245 La\n0.183327 0.566001 0.819575 La\n0.301167 0.941559 0.681219 La\n0.578149 0.199889 0.940537 La\n0.818921 0.935470 0.681900 La\n0.870936 0.617891 0.625215 Mn\n0.129064 0.382109 0.374785 Mn\n0.500000 0.000000 0.500000 Mn\n0.253133 0.753084 0.252453 Mn\n0.374361 0.123820 0.127124 Mn\n0.624966 0.376597 0.373040 Mn\n0.748769 0.749083 0.247448 Mn\n0.500000 0.500000 0.000000 Mn\n0.625639 0.876180 0.872876 Mn\n0.872208 0.117862 0.125125 Mn\n0.746867 0.246916 0.747547 Mn\n0.127792 0.882138 0.874875 Mn\n0.251231 0.250917 0.752552 Mn\n0.375034 0.623403 0.626960 Mn\n0.111463 0.215483 0.445493 O\n0.277312 0.000478 0.524116 O\n0.116821 0.633579 0.600964 O\n0.485719 0.825056 0.580285 O\n0.323576 0.849872 0.383345 O\n0.297484 0.526757 0.492424 O\n0.367736 0.955748 0.209350 O\n0.702516 0.473243 0.507576 O\n0.510183 0.744918 0.277956 O\n0.676424 0.150128 0.616655 O\n0.365956 0.385355 0.347076 O\n0.514281 0.174944 0.419715 O\n0.738920 0.584185 0.330996 O\n0.883179 0.366421 0.399036 O\n0.578752 0.599441 0.133937 O\n0.722688 0.999522 0.475884 O\n0.544681 0.278799 0.240228 O\n0.888537 0.784517 0.554507 O\n0.619096 0.706374 0.951966 O\n0.960698 0.222279 0.258345 O\n0.739488 0.487106 0.022119 O\n0.900908 0.892235 0.355819 O\n0.617917 0.135769 0.101491 O\n0.750837 0.915356 0.166638 O\n0.974033 0.312356 0.082778 O\n0.130447 0.110650 0.151770 O\n0.825146 0.345442 0.871244 O\n0.988926 0.755043 0.222908 O\n0.786393 0.029119 0.988549 O\n0.136083 0.544659 0.293291 O\n0.863917 0.455341 0.706709 O\n0.213607 0.970881 0.011451 O\n0.011074 0.244957 0.777092 O\n0.174854 0.654558 0.128756 O\n0.869553 0.889350 0.848230 O\n0.025967 0.687644 0.917222 O\n0.249163 0.084644 0.833362 O\n0.382083 0.864231 0.898509 O\n0.099092 0.107765 0.644181 O\n0.260512 0.512894 0.977881 O\n0.039302 0.777721 0.741655 O\n0.380904 0.293626 0.048034 O\n0.455319 0.721201 0.759772 O\n0.421248 0.400559 0.866063 O\n0.261080 0.415815 0.669004 O\n0.634044 0.614645 0.652924 O\n0.489817 0.255082 0.722044 O\n0.632264 0.044252 0.790650 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.424657487737375,
"density_atomic": 0.08027029202698878,
"volume": 971.7169083398195,
"volume_molar": 7.502328206274886,
"formula_full": "La16 Mn14 O48",
"formula_reduced": "La8Mn7O24",
"formula_anonymous": "A7B8C24",
"energy": -677.49505706,
"energy_per_atom": -8.685834064871795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.16705706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0005924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.496000Z",
"spacegroup": 2
},
{
"id": "mp-1212603",
"created_at": "2022-09-04T14:40:28.674594Z",
"structure_string": "Na12 Zn12 P12 O66\n1.0\n5.322627 -9.219061 0.000000\n5.322627 9.219061 0.000000\n0.000000 0.000000 15.154203\nNa Zn P O\n12 12 12 66\ndirect\n0.320185 0.665965 0.944078 Na\n0.345779 0.679815 0.610745 Na\n0.679815 0.334035 0.444078 Na\n0.334035 0.654221 0.277411 Na\n0.654221 0.320185 0.110745 Na\n0.665965 0.345779 0.777411 Na\n0.831766 0.027692 0.875479 Na\n0.195926 0.168234 0.542146 Na\n0.168234 0.972308 0.375479 Na\n0.972308 0.804074 0.208813 Na\n0.804074 0.831766 0.042146 Na\n0.027692 0.195926 0.708813 Na\n0.693324 0.847241 0.609977 Zn\n0.153917 0.306676 0.276644 Zn\n0.306676 0.152759 0.109977 Zn\n0.152759 0.846083 0.943311 Zn\n0.846083 0.693324 0.776644 Zn\n0.847241 0.153917 0.443311 Zn\n0.990607 0.499758 0.606031 Zn\n0.509151 0.009393 0.272697 Zn\n0.009393 0.500242 0.106031 Zn\n0.500242 0.490849 0.939364 Zn\n0.490849 0.990607 0.772697 Zn\n0.499758 0.509151 0.439364 Zn\n0.589883 0.830531 0.416844 P\n0.240647 0.410117 0.083511 P\n0.410117 0.169469 0.916844 P\n0.169469 0.759353 0.750178 P\n0.759353 0.589883 0.583511 P\n0.830531 0.240647 0.250178 P\n0.586436 0.756096 0.801076 P\n0.169661 0.413564 0.467743 P\n0.413564 0.243904 0.301076 P\n0.243904 0.830339 0.134409 P\n0.830339 0.586436 0.967743 P\n0.756096 0.169661 0.634409 P\n0.547679 0.729277 0.701964 O\n0.181597 0.452321 0.368631 O\n0.452321 0.270723 0.201964 O\n0.270723 0.818403 0.035298 O\n0.818403 0.547679 0.868631 O\n0.729277 0.181597 0.535298 O\n0.580465 0.891910 0.834711 O\n0.311445 0.419535 0.501377 O\n0.419535 0.108090 0.334711 O\n0.108090 0.688555 0.168044 O\n0.688555 0.580465 0.001377 O\n0.891910 0.311445 0.668044 O\n0.756275 0.948680 0.408856 O\n0.192405 0.243725 0.075523 O\n0.243725 0.051320 0.908856 O\n0.051320 0.807595 0.742189 O\n0.807595 0.756275 0.575523 O\n0.948680 0.192405 0.242189 O\n0.505364 0.120164 0.868963 O\n0.614800 0.494636 0.535630 O\n0.494636 0.879836 0.368963 O\n0.879836 0.385200 0.202296 O\n0.385200 0.505364 0.035630 O\n0.120164 0.614800 0.702296 O\n0.665936 0.064421 0.019981 O\n0.398485 0.334064 0.686648 O\n0.334064 0.935579 0.519981 O\n0.935579 0.601515 0.353315 O\n0.601515 0.665936 0.186648 O\n0.064421 0.398485 0.853315 O\n0.747772 0.795961 0.818261 O\n0.048189 0.252228 0.484927 O\n0.252228 0.204039 0.318261 O\n0.204039 0.951811 0.151594 O\n0.951811 0.747772 0.984927 O\n0.795961 0.048189 0.651594 O\n0.979588 0.081587 0.014030 O\n0.101999 0.020412 0.680697 O\n0.020412 0.918413 0.514030 O\n0.918413 0.898001 0.347363 O\n0.898001 0.979588 0.180697 O\n0.081587 0.101999 0.847363 O\n0.561688 0.686857 0.374301 O\n0.125169 0.438312 0.040967 O\n0.438312 0.313143 0.874301 O\n0.313143 0.874831 0.707634 O\n0.874831 0.561688 0.540967 O\n0.686857 0.125169 0.207634 O\n0.935569 0.314911 0.870253 O\n0.379342 0.064431 0.536919 O\n0.064431 0.685089 0.370253 O\n0.685089 0.620658 0.203586 O\n0.620658 0.935569 0.036919 O\n0.314911 0.379342 0.703586 O\n0.478956 0.622620 0.855664 O\n0.143665 0.521044 0.522331 O\n0.521044 0.377380 0.355664 O\n0.377380 0.856335 0.188997 O\n0.856335 0.478956 0.022331 O\n0.622620 0.143665 0.688997 O\n0.549543 0.808561 0.516531 O\n0.259018 0.450457 0.183197 O\n0.450457 0.191439 0.016531 O\n0.191439 0.740982 0.849864 O\n0.740982 0.549543 0.683197 O\n0.808561 0.259018 0.349864 O\n",
"nsites": 102,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.7784260598434174,
"density_atomic": 0.06858424375309652,
"volume": 1487.2220559462653,
"volume_molar": 8.780647610083339,
"formula_full": "Na12 Zn12 P12 O66",
"formula_reduced": "Na2Zn2P2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -577.80729932,
"energy_per_atom": -5.664777444313725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.18129932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0173925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.493000Z",
"spacegroup": 169
},
{
"id": "mp-1095689",
"created_at": "2022-09-04T14:40:57.117064Z",
"structure_string": "Sm4 Mn8\n1.0\n2.693189 -4.664740 0.000000\n2.693189 4.664740 0.000000\n0.000000 0.000000 8.261510\nSm Mn\n4 8\ndirect\n0.333333 0.666667 0.441883 Sm\n0.666667 0.333333 0.558117 Sm\n0.666667 0.333333 0.941883 Sm\n0.333333 0.666667 0.058117 Sm\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.837575 0.162425 0.250000 Mn\n0.837575 0.675151 0.250000 Mn\n0.324849 0.162425 0.250000 Mn\n0.162425 0.837575 0.750000 Mn\n0.162425 0.324849 0.750000 Mn\n0.675151 0.837575 0.750000 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sm",
"Mn"
],
"chemical_system": "Mn-Sm",
"density": 8.327083336335049,
"density_atomic": 0.0578092777089332,
"volume": 207.57913739070386,
"volume_molar": 10.41725653505165,
"formula_full": "Sm4 Mn8",
"formula_reduced": "SmMn2",
"formula_anonymous": "AB2",
"energy": -90.39762055,
"energy_per_atom": -7.533135045833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.39762055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9478482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.493000Z",
"spacegroup": 194
},
{
"id": "mp-1210779",
"created_at": "2022-09-04T14:41:02.002351Z",
"structure_string": "Mo2 C8 O8 F12\n1.0\n6.012289 0.000000 0.000000\n1.706142 8.549323 0.000000\n0.347405 0.157464 9.320586\nMo C O F\n2 8 8 12\ndirect\n0.807003 0.415749 0.048833 Mo\n0.192997 0.584251 0.951167 Mo\n0.030560 0.358151 0.741687 C\n0.969440 0.641849 0.258313 C\n0.039189 0.278693 0.592712 C\n0.960811 0.721307 0.407288 C\n0.479547 0.122164 0.194098 C\n0.520453 0.877836 0.805902 C\n0.309412 0.256069 0.119281 C\n0.690588 0.743931 0.880719 C\n0.175930 0.441939 0.759540 O\n0.824070 0.558061 0.240460 O\n0.121174 0.674291 0.171627 O\n0.878826 0.325709 0.828373 O\n0.398387 0.363995 0.059701 O\n0.601613 0.636005 0.940299 O\n0.104659 0.245267 0.126385 O\n0.895341 0.754733 0.873615 O\n0.170005 0.340101 0.494328 F\n0.829995 0.659899 0.505672 F\n0.171617 0.706050 0.459127 F\n0.828383 0.293950 0.540873 F\n0.581802 0.182116 0.301406 F\n0.418198 0.817884 0.698594 F\n0.128816 0.123554 0.607433 F\n0.871184 0.876446 0.392567 F\n0.647286 0.056275 0.098482 F\n0.352714 0.943725 0.901518 F\n0.622958 0.990653 0.751434 F\n0.377042 0.009347 0.248566 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Mo",
"C",
"O",
"F"
],
"chemical_system": "C-F-Mo-O",
"density": 2.2319312563482696,
"density_atomic": 0.0626190483523383,
"volume": 479.08744686120343,
"volume_molar": 9.617106804490623,
"formula_full": "Mo2 C8 O8 F12",
"formula_reduced": "MoC4(O2F3)2",
"formula_anonymous": "AB4C4D6",
"energy": -208.39824783,
"energy_per_atom": -6.946608261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.95424783,
"band_gap": 1.4749,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.492000Z",
"spacegroup": 2
}
]
}