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=is_magnetic&page=12158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12156",
"results": [
{
"id": "mp-1411498",
"created_at": "2022-09-04T14:46:38.019043Z",
"structure_string": "Ba2 Tl1 Ni2 O7\n1.0\n3.683693 0.000000 0.000000\n0.000000 3.683693 0.000000\n0.000000 0.000000 13.654468\nBa Tl Ni O\n2 1 2 7\ndirect\n0.500000 0.500000 0.711393 Ba\n0.500000 0.500000 0.288607 Ba\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.891241 Ni\n0.000000 0.000000 0.108759 Ni\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.870413 O\n0.500000 0.000000 0.870413 O\n0.000000 0.500000 0.129587 O\n0.500000 0.000000 0.129587 O\n0.000000 0.000000 0.652281 O\n0.000000 0.000000 0.347719 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O-Tl",
"density": 6.34889592876842,
"density_atomic": 0.06476488585402053,
"volume": 185.28558866061917,
"volume_molar": 9.298465797614238,
"formula_full": "Ba2 Tl1 Ni2 O7",
"formula_reduced": "Ba2TlNi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -68.63925363,
"energy_per_atom": -5.7199378025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.74825363000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1294619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.452000Z",
"spacegroup": 123
},
{
"id": "mp-760240",
"created_at": "2022-09-04T14:46:38.087133Z",
"structure_string": "Mn12 O5 F19\n1.0\n5.272474 0.000000 0.000000\n0.807721 5.370270 0.000000\n0.913940 1.564847 15.494073\nMn O F\n12 5 19\ndirect\n0.070015 0.012888 0.006097 Mn\n0.534090 0.002378 0.850593 Mn\n0.037126 0.030916 0.672595 Mn\n0.475275 0.016815 0.516773 Mn\n0.010594 0.935781 0.331637 Mn\n0.559599 0.050494 0.176786 Mn\n0.964466 0.511825 0.834743 Mn\n0.442935 0.471235 0.986473 Mn\n0.498487 0.430355 0.333390 Mn\n0.006710 0.519690 0.496226 Mn\n0.458287 0.444487 0.656407 Mn\n0.953692 0.477012 0.172313 Mn\n0.772549 0.209342 0.273008 O\n0.328847 0.202989 0.926624 O\n0.231259 0.256902 0.580121 O\n0.213104 0.640312 0.384361 O\n0.631872 0.666826 0.905699 O\n0.294277 0.177334 0.757313 F\n0.822916 0.178131 0.908568 F\n0.260185 0.135635 0.405340 F\n0.722703 0.130342 0.595468 F\n0.248116 0.268362 0.085361 F\n0.781619 0.358471 0.738980 F\n0.689497 0.382708 0.436786 F\n0.739600 0.318354 0.083471 F\n0.303444 0.394813 0.235564 F\n0.357980 0.739448 0.064587 F\n0.240798 0.685783 0.739082 F\n0.698318 0.654152 0.578425 F\n0.725121 0.709827 0.263328 F\n0.200380 0.776384 0.567215 F\n0.128682 0.711301 0.921344 F\n0.218098 0.917948 0.227084 F\n0.767930 0.881540 0.429711 F\n0.839484 0.827045 0.099343 F\n0.771944 0.872174 0.759178 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.164412395658053,
"density_atomic": 0.0820590216886742,
"volume": 438.7086180064553,
"volume_molar": 7.338791806277624,
"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -265.59898171,
"energy_per_atom": -7.377749491944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.36998171,
"band_gap": 0.1069999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.0044419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.478000Z",
"spacegroup": 1
},
{
"id": "mp-1214699",
"created_at": "2022-09-04T14:46:38.134826Z",
"structure_string": "Ba2 Er1 Co1 Cu2 O7\n1.0\n3.864579 0.000000 0.000000\n0.000000 3.922106 0.000000\n0.000000 0.000000 11.803390\nBa Er Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.184641 Ba\n0.500000 0.500000 0.815359 Ba\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.359856 Cu\n0.000000 0.000000 0.640144 Cu\n0.500000 0.000000 0.380130 O\n0.500000 0.000000 0.619870 O\n0.000000 0.000000 0.153330 O\n0.000000 0.000000 0.846670 O\n0.000000 0.500000 0.379993 O\n0.000000 0.500000 0.620007 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Er",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Er-O",
"density": 6.867739358698149,
"density_atomic": 0.07266329353603287,
"volume": 178.90738731177183,
"volume_molar": 8.287734379964062,
"formula_full": "Ba2 Er1 Co1 Cu2 O7",
"formula_reduced": "Ba2ErCoCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -87.37109095,
"energy_per_atom": -6.72085315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.92409095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2308477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.230000Z",
"spacegroup": 47
},
{
"id": "mp-1172919",
"created_at": "2022-09-04T14:46:38.219258Z",
"structure_string": "Fe4 P16 O48\n1.0\n9.208684 0.000000 0.000000\n0.000000 9.398979 0.000000\n0.000000 0.000000 11.927447\nFe P O\n4 16 48\ndirect\n0.750000 0.018880 0.200635 Fe\n0.250000 0.481120 0.700635 Fe\n0.750000 0.518880 0.299365 Fe\n0.250000 0.981120 0.799365 Fe\n0.750000 0.787926 0.513115 P\n0.052944 0.773594 0.620872 P\n0.447056 0.773594 0.620872 P\n0.250000 0.712074 0.013115 P\n0.750000 0.094764 0.557148 P\n0.552944 0.226406 0.379128 P\n0.947056 0.226406 0.379128 P\n0.250000 0.212074 0.486885 P\n0.750000 0.287926 0.986885 P\n0.052944 0.273594 0.879128 P\n0.250000 0.905236 0.442852 P\n0.250000 0.405236 0.057148 P\n0.750000 0.594764 0.942852 P\n0.552944 0.726406 0.120872 P\n0.947056 0.726406 0.120872 P\n0.447056 0.273594 0.879128 P\n0.416938 0.886967 0.705351 O\n0.083062 0.886967 0.705351 O\n0.250000 0.812490 0.918482 O\n0.250000 0.026542 0.129687 O\n0.583062 0.113033 0.294649 O\n0.916938 0.113033 0.294649 O\n0.750000 0.187510 0.081518 O\n0.750000 0.973458 0.870313 O\n0.250000 0.052648 0.529332 O\n0.095163 0.122726 0.858983 O\n0.404837 0.122726 0.858983 O\n0.609972 0.175623 0.502724 O\n0.890028 0.175623 0.502724 O\n0.250000 0.136490 0.185949 O\n0.120747 0.226157 0.401413 O\n0.379253 0.226157 0.401413 O\n0.620747 0.273843 0.901413 O\n0.904837 0.877274 0.141017 O\n0.750000 0.363510 0.685949 O\n0.109972 0.324377 0.002724 O\n0.390028 0.324377 0.002724 O\n0.595163 0.377274 0.358983 O\n0.904837 0.377274 0.358983 O\n0.750000 0.447352 0.029332 O\n0.250000 0.526542 0.370313 O\n0.250000 0.312490 0.581518 O\n0.083062 0.386967 0.794649 O\n0.416938 0.386967 0.794649 O\n0.583062 0.613033 0.205351 O\n0.916938 0.613033 0.205351 O\n0.750000 0.687510 0.418482 O\n0.750000 0.473458 0.629687 O\n0.250000 0.552648 0.970668 O\n0.095163 0.622726 0.641017 O\n0.404837 0.622726 0.641017 O\n0.609972 0.675623 0.997276 O\n0.890028 0.675623 0.997276 O\n0.250000 0.636490 0.314051 O\n0.120747 0.726157 0.098587 O\n0.379253 0.726157 0.098587 O\n0.620747 0.773843 0.598587 O\n0.879253 0.773843 0.598587 O\n0.750000 0.863510 0.814051 O\n0.109972 0.824377 0.497276 O\n0.390028 0.824377 0.497276 O\n0.595163 0.877274 0.141017 O\n0.750000 0.947352 0.470668 O\n0.879253 0.273843 0.901413 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.3917417406318338,
"density_atomic": 0.06586931814180355,
"volume": 1032.3471066393843,
"volume_molar": 9.142558219648679,
"formula_full": "Fe4 P16 O48",
"formula_reduced": "Fe(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -480.09726254,
"energy_per_atom": -7.060253860882352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -463.34526254,
"band_gap": 1.3489999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9966573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.572000Z",
"spacegroup": 62
},
{
"id": "mp-21284",
"created_at": "2022-09-04T14:46:38.244283Z",
"structure_string": "Li2 Mn2 As2\n1.0\n3.921112 0.000000 0.000000\n0.000000 3.921112 0.000000\n0.000000 0.000000 6.140418\nLi Mn As\n2 2 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.771495 As\n0.500000 0.000000 0.228505 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Mn",
"As"
],
"chemical_system": "As-Li-Mn",
"density": 4.812279099277546,
"density_atomic": 0.06355281904322237,
"volume": 94.40965940345448,
"volume_molar": 9.475804300521009,
"formula_full": "Li2 Mn2 As2",
"formula_reduced": "LiMnAs",
"formula_anonymous": "ABC",
"energy": -33.2888438,
"energy_per_atom": -5.548140633333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.2888438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5648837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.947000Z",
"spacegroup": 129
},
{
"id": "mp-1213447",
"created_at": "2022-09-04T14:46:38.302687Z",
"structure_string": "K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2\n1.0\n7.104738 0.000000 0.000000\n0.000000 5.406976 0.000000\n0.000000 1.546886 20.790678\nK Ba Na Ca Ti Fe Si O F\n1 1 1 1 4 8 8 38 2\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Ca\n0.500000 0.522942 0.410055 Ti\n0.500000 0.477058 0.589945 Ti\n0.000000 0.978341 0.088966 Ti\n0.000000 0.021659 0.911034 Ti\n0.000000 0.279068 0.249739 Fe\n0.000000 0.720932 0.750262 Fe\n0.739317 0.733939 0.262269 Fe\n0.260683 0.266061 0.737731 Fe\n0.739317 0.266061 0.737731 Fe\n0.260683 0.733939 0.262269 Fe\n0.500000 0.753176 0.747748 Fe\n0.500000 0.246824 0.252252 Fe\n0.725270 0.460987 0.124713 Si\n0.274730 0.539013 0.875287 Si\n0.725270 0.539013 0.875287 Si\n0.274730 0.460987 0.124713 Si\n0.781673 0.957325 0.619170 Si\n0.218327 0.042675 0.380830 Si\n0.781673 0.042675 0.380830 Si\n0.218327 0.957325 0.619170 Si\n0.754277 0.417725 0.203944 O\n0.245723 0.582275 0.796056 O\n0.754277 0.582275 0.796056 O\n0.245723 0.417725 0.203944 O\n0.500000 0.500000 0.000000 O\n0.697346 0.725377 0.585151 O\n0.302654 0.274623 0.414849 O\n0.697346 0.274623 0.414849 O\n0.302654 0.725377 0.585151 O\n0.000000 0.000000 0.000000 O\n0.000000 0.580425 0.285269 O\n0.000000 0.419575 0.714731 O\n0.500000 0.460900 0.116583 O\n0.500000 0.539100 0.883417 O\n0.792051 0.921838 0.698497 O\n0.207949 0.078162 0.301503 O\n0.792051 0.078162 0.301503 O\n0.207949 0.921838 0.698497 O\n0.500000 0.502006 0.309315 O\n0.500000 0.497994 0.690685 O\n0.500000 0.916861 0.230673 O\n0.500000 0.083139 0.769327 O\n0.812768 0.720154 0.093884 O\n0.187232 0.279846 0.906116 O\n0.812768 0.279846 0.906116 O\n0.187232 0.720154 0.093884 O\n0.000000 0.021883 0.409508 O\n0.000000 0.978117 0.590492 O\n0.689721 0.780830 0.404848 O\n0.310279 0.219170 0.595152 O\n0.689721 0.219170 0.595152 O\n0.310279 0.780830 0.404848 O\n0.000000 0.000000 0.500000 O\n0.812552 0.239855 0.085566 O\n0.187448 0.760145 0.914434 O\n0.812552 0.760145 0.914434 O\n0.187448 0.239855 0.085566 O\n0.500000 0.500000 0.500000 O\n0.000000 0.996685 0.190202 F\n0.000000 0.003315 0.809798 F\n",
"nsites": 64,
"nelements": 9,
"elements": [
"K",
"Ba",
"Na",
"Ca",
"Ti",
"Fe",
"Si",
"O",
"F"
],
"chemical_system": "Ba-Ca-F-Fe-K-Na-O-Si-Ti",
"density": 3.6350763449044896,
"density_atomic": 0.08013252223179203,
"volume": 798.6769693193114,
"volume_molar": 7.515226767204836,
"formula_full": "K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2",
"formula_reduced": "KBaNaCaTi4Fe8Si8(O19F)2",
"formula_anonymous": "ABCDE2F4G8H8I38",
"energy": -509.28300255,
"energy_per_atom": -7.95754691484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -464.20500255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.531000Z",
"spacegroup": 10
},
{
"id": "mp-25828",
"created_at": "2022-09-04T14:46:38.111811Z",
"structure_string": "Mo4 P6 O22\n1.0\n7.048156 -0.047988 -2.519206\n-1.519718 6.882534 2.519206\n0.014937 -0.012083 9.150085\nMo P O\n4 6 22\ndirect\n0.885572 0.636185 0.039216 Mo\n0.636185 0.885572 0.460784 Mo\n0.363383 0.114216 0.539158 Mo\n0.114216 0.363383 0.960842 Mo\n0.457030 0.671874 0.786534 P\n0.327897 0.542796 0.286456 P\n0.671874 0.457030 0.713466 P\n0.542796 0.327897 0.213544 P\n0.038974 0.038974 0.750000 P\n0.960589 0.960589 0.250000 P\n0.612797 0.257722 0.682778 O\n0.978466 0.136669 0.104564 O\n0.946237 0.773340 0.206889 O\n0.862889 0.021223 0.604618 O\n0.021223 0.862889 0.895382 O\n0.053434 0.226208 0.793198 O\n0.136669 0.978466 0.395436 O\n0.257722 0.612797 0.817222 O\n0.226208 0.053434 0.706802 O\n0.157978 0.534006 0.129366 O\n0.465659 0.841816 0.629451 O\n0.277358 0.374795 0.427116 O\n0.625073 0.722377 0.927201 O\n0.773340 0.946237 0.293111 O\n0.386820 0.742140 0.317021 O\n0.511138 0.511138 0.250000 O\n0.488706 0.488706 0.750000 O\n0.374795 0.277358 0.072884 O\n0.722377 0.625073 0.572799 O\n0.534006 0.157978 0.370634 O\n0.841816 0.465659 0.870549 O\n0.742140 0.386820 0.182979 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.449643700071299,
"density_atomic": 0.07213360942571535,
"volume": 443.6212225447313,
"volume_molar": 8.348592019648928,
"formula_full": "Mo4 P6 O22",
"formula_reduced": "Mo2P3O11",
"formula_anonymous": "A2B3C11",
"energy": -262.89197405,
"energy_per_atom": -8.2153741890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.96997405,
"band_gap": 0.0803000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.529000Z",
"spacegroup": 15
},
{
"id": "mp-1047641",
"created_at": "2022-09-04T14:46:38.144363Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n1.463204 -4.836227 0.000000\n1.463204 4.836227 0.000000\n0.000000 0.000000 9.829169\nMg Cr O\n2 4 8\ndirect\n0.609182 0.390818 0.750000 Mg\n0.390818 0.609182 0.250000 Mg\n0.133191 0.866809 0.071704 Cr\n0.866809 0.133191 0.928296 Cr\n0.133191 0.866809 0.428296 Cr\n0.866809 0.133191 0.571704 Cr\n0.770284 0.229716 0.386363 O\n0.229716 0.770284 0.613637 O\n0.229716 0.770284 0.886363 O\n0.770284 0.229716 0.113637 O\n0.036663 0.963337 0.250000 O\n0.963337 0.036663 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 4.590799000771462,
"density_atomic": 0.10063978045764616,
"volume": 139.1100013964343,
"volume_molar": 5.9838572109508865,
"formula_full": "Mg2 Cr4 O8",
"formula_reduced": "MgCr2O4",
"formula_anonymous": "AB2C4",
"energy": -116.50800426,
"energy_per_atom": -8.322000304285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.01600426,
"band_gap": 2.0718,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0011441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.507000Z",
"spacegroup": 63
},
{
"id": "mp-1216055",
"created_at": "2022-09-04T14:46:38.149955Z",
"structure_string": "Yb1 Eu1 In2 Cu8\n1.0\n-3.629776 -3.629776 0.000000\n0.000000 3.629776 -3.629776\n3.599070 -3.599070 -7.228845\nYb Eu In Cu\n1 1 2 8\ndirect\n0.374761 0.749522 0.875717 Yb\n0.875408 0.750815 0.373777 Eu\n0.001689 0.003378 0.994932 In\n0.498271 0.996541 0.505188 In\n0.439171 0.379111 0.181718 Cu\n0.937416 0.370127 0.692457 Cu\n0.439171 0.878342 0.181718 Cu\n0.937416 0.874833 0.692457 Cu\n0.186616 0.373231 0.440153 Cu\n0.687431 0.374861 0.937708 Cu\n0.939940 0.379111 0.181718 Cu\n0.432710 0.370127 0.692457 Cu\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Yb",
"Eu",
"In",
"Cu"
],
"chemical_system": "Cu-Eu-In-Yb",
"density": 9.286464452209406,
"density_atomic": 0.06313148662655514,
"volume": 190.07947763030202,
"volume_molar": 9.539044748974584,
"formula_full": "Yb1 Eu1 In2 Cu8",
"formula_reduced": "YbEu(InCu4)2",
"formula_anonymous": "ABC2D8",
"energy": -52.74011314,
"energy_per_atom": -4.395009428333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.74011314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6549094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.321000Z",
"spacegroup": 160
},
{
"id": "mp-759192",
"created_at": "2022-09-04T14:46:38.550538Z",
"structure_string": "Fe8 O8 F8\n1.0\n9.684531 -0.088951 0.000000\n-0.085056 9.718986 0.000000\n0.000000 0.000000 3.159568\nFe O F\n8 8 8\ndirect\n0.020859 0.998403 0.000000 Fe\n0.001052 0.501412 0.000000 Fe\n0.216599 0.260385 0.500000 Fe\n0.218731 0.740615 0.500000 Fe\n0.519453 0.497776 0.000000 Fe\n0.501534 0.999256 0.000000 Fe\n0.758659 0.279673 0.500000 Fe\n0.759016 0.718774 0.500000 Fe\n0.094061 0.407685 0.500000 O\n0.099967 0.902560 0.500000 O\n0.153752 0.152580 0.000000 O\n0.153195 0.649604 0.000000 O\n0.594739 0.398291 0.500000 O\n0.648630 0.658128 0.000000 O\n0.849621 0.345878 0.000000 O\n0.907042 0.595528 0.500000 O\n0.348391 0.347266 0.000000 F\n0.356876 0.853668 0.000000 F\n0.409292 0.094836 0.500000 F\n0.401938 0.599500 0.500000 F\n0.596873 0.908132 0.500000 F\n0.647522 0.143532 0.000000 F\n0.844302 0.852663 0.000000 F\n0.897898 0.093854 0.500000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.058235684493067,
"density_atomic": 0.08070842932019262,
"volume": 297.36670880789137,
"volume_molar": 7.461600740746057,
"formula_full": "Fe8 O8 F8",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -170.40514648,
"energy_per_atom": -7.1002144366666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.16514648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.5733967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.439000Z",
"spacegroup": 6
},
{
"id": "mp-1987201",
"created_at": "2022-09-04T14:46:38.639658Z",
"structure_string": "Co4 Sb4 P8 O32\n1.0\n0.255574 0.016085 4.938676\n10.024035 0.074318 0.530699\n0.089028 13.015489 0.039807\nCo Sb P O\n4 4 8 32\ndirect\n0.415614 0.221211 0.898992 Co\n0.589037 0.778756 0.655343 Co\n0.410706 0.221646 0.344379 Co\n0.584475 0.777853 0.100982 Co\n0.909737 0.299360 0.121676 Sb\n0.969717 0.290548 0.625215 Sb\n0.031088 0.709792 0.374804 Sb\n0.089100 0.700287 0.878251 Sb\n0.381500 0.096141 0.126485 P\n0.424844 0.106923 0.623625 P\n0.576133 0.893539 0.376419 P\n0.617064 0.903414 0.873484 P\n0.872898 0.405219 0.392133 P\n0.863457 0.407862 0.856587 P\n0.136282 0.591971 0.143599 P\n0.127759 0.594963 0.607764 P\n0.582764 0.042599 0.378927 O\n0.640975 0.052283 0.871117 O\n0.358270 0.947231 0.128744 O\n0.417984 0.957905 0.621159 O\n0.679310 0.126082 0.128422 O\n0.725335 0.140691 0.622415 O\n0.275747 0.859567 0.377623 O\n0.319103 0.873837 0.871303 O\n0.179240 0.379572 0.385086 O\n0.173195 0.384253 0.863625 O\n0.826500 0.615727 0.136686 O\n0.821637 0.620705 0.614720 O\n0.233886 0.441772 0.135664 O\n0.210709 0.439842 0.622795 O\n0.790263 0.560348 0.377183 O\n0.765055 0.557996 0.864761 O\n0.219030 0.173205 0.033471 O\n0.248478 0.180936 0.533393 O\n0.209126 0.171309 0.216659 O\n0.251924 0.177449 0.715834 O\n0.749099 0.823057 0.284244 O\n0.789823 0.828084 0.783447 O\n0.752458 0.819485 0.466679 O\n0.779115 0.826519 0.966549 O\n0.761549 0.363986 0.502126 O\n0.726600 0.323489 0.939129 O\n0.724346 0.328543 0.312118 O\n0.760404 0.356524 0.747746 O\n0.272694 0.676161 0.060792 O\n0.239467 0.636187 0.497806 O\n0.240030 0.643640 0.252217 O\n0.276475 0.671530 0.687822 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 3.8314211071463515,
"density_atomic": 0.0747041159582076,
"volume": 642.5348775541776,
"volume_molar": 8.061323908001295,
"formula_full": "Co4 Sb4 P8 O32",
"formula_reduced": "CoSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -353.96753791,
"energy_per_atom": -7.374323706458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.43153791,
"band_gap": 1.6465,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.974000Z",
"spacegroup": 2
},
{
"id": "mp-1221744",
"created_at": "2022-09-04T14:46:38.848349Z",
"structure_string": "Mn7 Sb4\n1.0\n2.221235 -3.847292 0.000000\n2.221235 3.847292 0.000000\n0.000000 0.000000 10.906038\nMn Sb\n7 4\ndirect\n0.666667 0.333333 0.874232 Mn\n0.666667 0.333333 0.374525 Mn\n0.666667 0.333333 0.125768 Mn\n0.666667 0.333333 0.625475 Mn\n0.333333 0.666667 0.500000 Mn\n0.000000 0.000000 0.743526 Mn\n0.000000 0.000000 0.256474 Mn\n0.333333 0.666667 0.758971 Sb\n0.333333 0.666667 0.241029 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 11,
"nelements": 2,
"elements": [
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb",
"density": 7.76466647889366,
"density_atomic": 0.05901277339547666,
"volume": 186.4003226264765,
"volume_molar": 10.20480891423686,
"formula_full": "Mn7 Sb4",
"formula_reduced": "Mn7Sb4",
"formula_anonymous": "A4B7",
"energy": -79.73852503,
"energy_per_atom": -7.2489568209090915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.97052503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.4113539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.137000Z",
"spacegroup": 187
}
]
}