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=10253",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10251",
"results": [
{
"id": "mp-1105105",
"created_at": "2022-09-04T14:43:35.946097Z",
"structure_string": "I10 N4\n1.0\n4.426967 -7.667731 0.000000\n4.426967 7.667731 0.000000\n0.000000 0.000000 8.996823\nI N\n10 4\ndirect\n0.000000 0.000000 0.107778 I\n0.000000 0.000000 0.607778 I\n0.196150 0.392300 0.514104 I\n0.196150 0.803850 0.514104 I\n0.607700 0.803850 0.514104 I\n0.803850 0.607700 0.014104 I\n0.803850 0.196150 0.014104 I\n0.392300 0.196150 0.014104 I\n0.333333 0.666667 0.097158 I\n0.666667 0.333333 0.597158 I\n0.333333 0.666667 0.480039 N\n0.666667 0.333333 0.980039 N\n0.666667 0.333333 0.380408 N\n0.333333 0.666667 0.880408 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
"I",
"N"
],
"chemical_system": "I-N",
"density": 3.602434435640841,
"density_atomic": 0.022921113434736455,
"volume": 610.7905726247706,
"volume_molar": 26.273334308766938,
"formula_full": "I10 N4",
"formula_reduced": "I5N2",
"formula_anonymous": "A2B5",
"energy": -37.507826310000006,
"energy_per_atom": -2.679130450714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.06382631,
"band_gap": 0.1607,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9919309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.362000Z",
"spacegroup": 186
},
{
"id": "mp-867534",
"created_at": "2022-09-04T14:43:23.725290Z",
"structure_string": "Li4 Ag8 F16\n1.0\n5.702142 -5.773077 0.000000\n5.702142 5.773077 0.000000\n0.000000 0.000000 6.173480\nLi Ag F\n4 8 16\ndirect\n0.500000 0.000000 0.779224 Li\n0.500000 0.000000 0.279224 Li\n0.000000 0.500000 0.220776 Li\n0.000000 0.500000 0.720776 Li\n0.830810 0.830810 0.500000 Ag\n0.155057 0.844943 0.000000 Ag\n0.844943 0.155057 0.000000 Ag\n0.169190 0.169190 0.500000 Ag\n0.655057 0.344943 0.500000 Ag\n0.330810 0.330810 0.000000 Ag\n0.344943 0.655057 0.500000 Ag\n0.669190 0.669190 0.000000 Ag\n0.443866 0.761032 0.792039 F\n0.552692 0.770661 0.317247 F\n0.729339 0.947308 0.817247 F\n0.261032 0.943866 0.292039 F\n0.738968 0.056134 0.292039 F\n0.270661 0.052692 0.817247 F\n0.447308 0.229339 0.317247 F\n0.556134 0.238968 0.792039 F\n0.943866 0.261032 0.707961 F\n0.052692 0.270661 0.182753 F\n0.229339 0.447308 0.682753 F\n0.761032 0.443866 0.207961 F\n0.238968 0.556134 0.207961 F\n0.770661 0.552692 0.682753 F\n0.947308 0.729339 0.182753 F\n0.056134 0.738968 0.707961 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.880864418328973,
"density_atomic": 0.06888943324153485,
"volume": 406.44840119134886,
"volume_molar": 8.741748155897337,
"formula_full": "Li4 Ag8 F16",
"formula_reduced": "LiAg2F4",
"formula_anonymous": "AB2C4",
"energy": -111.565728,
"energy_per_atom": -3.9844902857142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.173728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7841064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.035000Z",
"spacegroup": 68
},
{
"id": "mp-1044595",
"created_at": "2022-09-04T14:43:37.147220Z",
"structure_string": "Ba6 Sn6 F33\n1.0\n3.902134 -6.758694 0.000000\n3.902134 6.758694 0.000000\n0.000000 0.000000 15.001672\nBa Sn F\n6 6 33\ndirect\n0.849740 0.813747 0.657342 Ba\n0.477949 0.080267 0.809256 Ba\n0.964007 0.150260 0.990675 Ba\n0.919733 0.397682 0.475923 Ba\n0.602318 0.522051 0.142589 Ba\n0.186253 0.035993 0.324008 Ba\n0.874727 0.636186 0.897908 Sn\n0.171584 0.464327 0.727249 Sn\n0.535673 0.707257 0.393916 Sn\n0.761459 0.125273 0.231242 Sn\n0.292743 0.828416 0.060583 Sn\n0.363814 0.238541 0.564575 Sn\n0.997070 0.724817 0.047379 F\n0.756299 0.344332 0.944735 F\n0.727747 0.002930 0.380712 F\n0.488228 0.150285 0.466529 F\n0.884815 0.951924 0.182390 F\n0.276339 0.252530 0.188165 F\n0.849715 0.337943 0.133196 F\n0.747470 0.023810 0.854831 F\n0.067109 0.115185 0.515723 F\n0.586718 0.954797 0.080270 F\n0.662057 0.511772 0.799862 F\n0.275183 0.272253 0.714046 F\n0.685716 0.688401 0.973322 F\n0.332308 0.093348 0.020936 F\n0.002685 0.314284 0.306655 F\n0.655668 0.411966 0.611402 F\n0.289353 0.782750 0.928431 F\n0.368079 0.413282 0.413603 F\n0.289911 0.726257 0.405755 F\n0.311599 0.997315 0.639988 F\n0.436346 0.710089 0.739088 F\n0.906652 0.238960 0.687603 F\n0.761040 0.667692 0.354270 F\n0.493396 0.710647 0.261765 F\n0.045203 0.631921 0.746936 F\n0.048076 0.932891 0.849056 F\n0.588034 0.243701 0.278068 F\n0.155255 0.398648 0.856401 F\n0.243393 0.844745 0.189734 F\n0.273743 0.563654 0.072422 F\n0.976190 0.723661 0.521498 F\n0.217250 0.506604 0.595098 F\n0.601352 0.756607 0.523068 F\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"F"
],
"chemical_system": "Ba-F-Sn",
"density": 4.5394682686495305,
"density_atomic": 0.05686930085692722,
"volume": 791.2880820042396,
"volume_molar": 10.589440470088787,
"formula_full": "Ba6 Sn6 F33",
"formula_reduced": "Ba2Sn2F11",
"formula_anonymous": "A2B2C11",
"energy": -244.90515965,
"energy_per_atom": -5.442336881111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.65915965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1338856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.846000Z",
"spacegroup": 145
},
{
"id": "mp-1174871",
"created_at": "2022-09-04T14:43:23.891244Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.903039 0.000000 0.000000\n-0.049175 5.130547 0.000000\n-0.457400 -0.005659 14.461288\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.500000 0.500000 Li\n0.494521 0.672182 0.338577 Li\n0.998251 0.829445 0.166257 Li\n0.500000 0.000000 0.000000 Li\n0.001749 0.170555 0.833743 Li\n0.505479 0.327818 0.661423 Li\n0.500000 0.000000 0.500000 Li\n0.005588 0.846676 0.660939 Mn\n0.994412 0.153324 0.339061 Mn\n0.492124 0.332907 0.167647 Co\n0.000000 0.500000 0.000000 Co\n0.507876 0.667093 0.832353 Co\n0.493375 0.684668 0.593638 O\n0.002641 0.857407 0.408547 O\n0.481966 0.020650 0.258196 O\n0.009594 0.180091 0.087821 O\n0.517193 0.348665 0.920421 O\n0.025763 0.528586 0.752716 O\n0.506625 0.315332 0.406362 O\n0.974237 0.471414 0.247284 O\n0.482807 0.651335 0.079579 O\n0.990406 0.819909 0.912179 O\n0.518034 0.979350 0.741804 O\n0.997359 0.142593 0.591453 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.064870175577435,
"density_atomic": 0.11142630411678617,
"volume": 215.38899804884082,
"volume_molar": 5.404595268356187,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.71472181,
"energy_per_atom": -6.5714467420833325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.22072181,
"band_gap": 1.0089,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0013211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.509000Z",
"spacegroup": 2
},
{
"id": "mp-6247",
"created_at": "2022-09-04T14:43:23.932508Z",
"structure_string": "Na12 Li12 Fe8 F48\n1.0\n-6.291064 6.291064 6.291064\n6.291064 -6.291064 6.291064\n6.291064 6.291064 -6.291064\nNa Li Fe F\n12 12 8 48\ndirect\n0.625000 0.875000 0.750000 Na\n0.875000 0.625000 0.250000 Na\n0.750000 0.625000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.375000 0.125000 0.250000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.625000 0.750000 0.375000 Li\n0.750000 0.875000 0.125000 Li\n0.250000 0.125000 0.875000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.250000 0.625000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.125000 0.750000 0.875000 Li\n0.750000 0.375000 0.625000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.518811 0.402792 0.825137 F\n0.806326 0.422345 0.825137 F\n0.518811 0.616019 0.693674 F\n0.693674 0.518811 0.616019 F\n0.077655 0.883981 0.402792 F\n0.981189 0.806326 0.883981 F\n0.077655 0.693674 0.674863 F\n0.883981 0.981189 0.806326 F\n0.097208 0.981189 0.674863 F\n0.402792 0.077655 0.883981 F\n0.422345 0.825137 0.806326 F\n0.616019 0.693674 0.518811 F\n0.402792 0.825137 0.518811 F\n0.825137 0.806326 0.422345 F\n0.674863 0.077655 0.693674 F\n0.883981 0.402792 0.077655 F\n0.422345 0.097208 0.616019 F\n0.981189 0.674863 0.097208 F\n0.806326 0.883981 0.981189 F\n0.825137 0.518811 0.402792 F\n0.325137 0.902792 0.018811 F\n0.306326 0.325137 0.922345 F\n0.902792 0.383981 0.577655 F\n0.116019 0.018811 0.193674 F\n0.383981 0.577655 0.902792 F\n0.922345 0.306326 0.325137 F\n0.018811 0.193674 0.116019 F\n0.922345 0.116019 0.597208 F\n0.306326 0.481189 0.383981 F\n0.481189 0.383981 0.306326 F\n0.193674 0.577655 0.174863 F\n0.018811 0.325137 0.902792 F\n0.902792 0.018811 0.325137 F\n0.597208 0.922345 0.116019 F\n0.577655 0.174863 0.193674 F\n0.383981 0.306326 0.481189 F\n0.597208 0.174863 0.481189 F\n0.174863 0.193674 0.577655 F\n0.325137 0.922345 0.306326 F\n0.116019 0.597208 0.922345 F\n0.577655 0.902792 0.383981 F\n0.193674 0.116019 0.018811 F\n0.174863 0.481189 0.597208 F\n0.481189 0.597208 0.174863 F\n0.674863 0.097208 0.981189 F\n0.693674 0.674863 0.077655 F\n0.097208 0.616019 0.422345 F\n0.616019 0.422345 0.097208 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li-Na",
"density": 2.864195702718705,
"density_atomic": 0.08032628570313108,
"volume": 995.9379958842245,
"volume_molar": 7.497098499308877,
"formula_full": "Na12 Li12 Fe8 F48",
"formula_reduced": "Na3Li3Fe2F12",
"formula_anonymous": "A2B3C3D12",
"energy": -435.80824151,
"energy_per_atom": -5.447603018875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.58424151,
"band_gap": 3.6235,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.992755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.791000Z",
"spacegroup": 230
},
{
"id": "mp-754019",
"created_at": "2022-09-04T14:43:23.934941Z",
"structure_string": "Na4 Np1 O5\n1.0\n-3.818505 3.818505 2.323426\n3.818505 -3.818505 2.323426\n3.818505 3.818505 -2.323426\nNa Np O\n4 1 5\ndirect\n0.399153 0.199145 0.598298 Na\n0.600847 0.800855 0.401702 Na\n0.800855 0.399153 0.200008 Na\n0.199145 0.600847 0.799992 Na\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.000000 O\n0.076447 0.252668 0.329115 O\n0.923553 0.747332 0.670885 O\n0.747332 0.076447 0.823779 O\n0.252668 0.923553 0.176221 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Np",
"O"
],
"chemical_system": "Na-Np-O",
"density": 5.011297666200031,
"density_atomic": 0.07379457510223,
"volume": 135.5113161929136,
"volume_molar": 8.16068220686593,
"formula_full": "Na4 Np1 O5",
"formula_reduced": "Na4NpO5",
"formula_anonymous": "AB4C5",
"energy": -68.68439021,
"energy_per_atom": -6.868439021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.24939021,
"band_gap": 0.6496000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.386000Z",
"spacegroup": 87
},
{
"id": "mp-1226218",
"created_at": "2022-09-04T14:43:35.297901Z",
"structure_string": "Gd2 Ti12 Cu9 O36\n1.0\n-3.720564 -3.720564 3.720564\n0.000000 -7.433871 -7.433871\n7.433871 -7.433871 0.000000\nGd Ti Cu O\n2 12 9 36\ndirect\n0.003853 0.000000 0.000000 Gd\n0.662814 0.333333 0.333333 Gd\n0.833333 0.166667 0.166667 Ti\n0.496706 0.506362 0.508411 Ti\n0.169961 0.826971 0.824922 Ti\n0.833333 0.666667 0.666667 Ti\n0.492826 0.000000 0.000000 Ti\n0.173841 0.333333 0.333333 Ti\n0.833333 0.166667 0.666667 Ti\n0.496706 0.508411 0.985228 Ti\n0.169961 0.824922 0.348105 Ti\n0.169961 0.348105 0.826971 Ti\n0.833333 0.666667 0.166667 Ti\n0.496706 0.985228 0.506362 Ti\n0.996737 0.499191 0.498676 Cu\n0.669930 0.834142 0.834657 Cu\n0.333333 0.166667 0.166667 Cu\n0.669930 0.331200 0.834142 Cu\n0.333333 0.666667 0.166667 Cu\n0.996737 0.002133 0.499191 Cu\n0.333333 0.166667 0.666667 Cu\n0.996737 0.498676 0.002133 Cu\n0.669930 0.834657 0.331200 Cu\n0.245356 0.442779 0.622812 O\n0.918605 0.783488 0.959186 O\n0.583717 0.116396 0.292289 O\n0.348989 0.350284 0.175279 O\n0.004454 0.683334 0.502823 O\n0.685246 0.016757 0.842219 O\n0.981420 0.316577 0.491115 O\n0.662213 0.649999 0.830510 O\n0.317678 0.983049 0.158054 O\n0.082949 0.216938 0.041045 O\n0.748062 0.549845 0.374147 O\n0.421311 0.890554 0.710521 O\n0.421311 0.398924 0.890554 O\n0.082949 0.742019 0.216938 O\n0.748062 0.076009 0.549845 O\n0.662213 0.519491 0.649999 O\n0.317678 0.858896 0.983049 O\n0.981420 0.192309 0.316577 O\n0.685246 0.141025 0.016757 O\n0.348989 0.474438 0.350284 O\n0.004454 0.813842 0.683334 O\n0.918605 0.257324 0.783488 O\n0.583717 0.591315 0.116396 O\n0.245356 0.934409 0.442779 O\n0.004454 0.502823 0.813842 O\n0.685246 0.842219 0.141025 O\n0.348989 0.175279 0.474438 O\n0.583717 0.292289 0.591315 O\n0.245356 0.622812 0.934409 O\n0.918605 0.959186 0.257324 O\n0.748062 0.374147 0.076009 O\n0.421311 0.710521 0.398924 O\n0.082949 0.041045 0.742019 O\n0.317678 0.158054 0.858896 O\n0.981420 0.491115 0.192309 O\n0.662213 0.830510 0.519491 O\n",
"nsites": 59,
"nelements": 4,
"elements": [
"Gd",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Gd-O-Ti",
"density": 5.483232243213965,
"density_atomic": 0.09565153333878457,
"volume": 616.8223126233651,
"volume_molar": 6.295916594112931,
"formula_full": "Gd2 Ti12 Cu9 O36",
"formula_reduced": "Gd2Ti12(CuO4)9",
"formula_anonymous": "A2B9C12D36",
"energy": -498.07793101,
"energy_per_atom": -8.441998830677965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.34593101,
"band_gap": 0.0828999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.434000Z",
"spacegroup": 147
},
{
"id": "mp-734845",
"created_at": "2022-09-04T14:43:35.306388Z",
"structure_string": "K12 Ta4 O8 F28\n1.0\n7.245317 0.000000 0.000000\n0.000000 9.766807 0.000000\n0.000000 0.000000 14.067198\nK Ta O F\n12 4 8 28\ndirect\n0.265430 0.750000 0.173360 K\n0.765430 0.750000 0.326640 K\n0.734570 0.250000 0.826640 K\n0.234570 0.250000 0.673360 K\n0.282446 0.983808 0.848032 K\n0.782446 0.516192 0.651968 K\n0.717554 0.483808 0.151968 K\n0.217554 0.016192 0.348032 K\n0.717554 0.016192 0.151968 K\n0.217554 0.483808 0.348032 K\n0.282446 0.516192 0.848032 K\n0.782446 0.983808 0.651968 K\n0.211012 0.750000 0.571972 Ta\n0.711012 0.750000 0.928028 Ta\n0.788988 0.250000 0.428028 Ta\n0.288988 0.250000 0.071972 Ta\n0.487095 0.819237 0.555528 O\n0.987095 0.680763 0.944472 O\n0.512905 0.319237 0.444472 O\n0.012905 0.180763 0.055528 O\n0.512905 0.180763 0.444472 O\n0.012905 0.319237 0.055528 O\n0.487095 0.680763 0.555528 O\n0.987095 0.819237 0.944472 O\n0.944280 0.750000 0.587176 F\n0.444280 0.750000 0.912824 F\n0.055720 0.250000 0.412824 F\n0.555720 0.250000 0.087176 F\n0.254201 0.750000 0.706691 F\n0.754201 0.750000 0.793309 F\n0.745799 0.250000 0.293309 F\n0.245799 0.250000 0.206691 F\n0.166281 0.947233 0.567745 F\n0.666281 0.552767 0.932255 F\n0.833719 0.447233 0.432255 F\n0.333719 0.052767 0.067745 F\n0.833719 0.052767 0.432255 F\n0.333719 0.447233 0.067745 F\n0.166281 0.552767 0.567745 F\n0.666281 0.947233 0.932255 F\n0.195711 0.750000 0.434628 F\n0.695711 0.750000 0.065372 F\n0.804289 0.250000 0.565372 F\n0.304289 0.250000 0.934628 F\n0.501114 0.414367 0.728731 F\n0.001114 0.085633 0.771269 F\n0.498886 0.914367 0.271269 F\n0.998886 0.585633 0.228731 F\n0.498886 0.585633 0.271269 F\n0.998886 0.914367 0.228731 F\n0.501114 0.085633 0.728731 F\n0.001114 0.414367 0.771269 F\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"Ta",
"O",
"F"
],
"chemical_system": "F-K-O-Ta",
"density": 3.090925560552698,
"density_atomic": 0.05223790435304058,
"volume": 995.4457523519178,
"volume_molar": 11.528296999244906,
"formula_full": "K12 Ta4 O8 F28",
"formula_reduced": "K3TaO2F7",
"formula_anonymous": "AB2C3D7",
"energy": -302.52652657,
"energy_per_atom": -5.817817818653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.30252657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9840624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.046000Z",
"spacegroup": 62
},
{
"id": "mp-1227924",
"created_at": "2022-09-04T14:43:24.203505Z",
"structure_string": "Ba1 Na2 Fe4 F12\n1.0\n4.065717 5.766762 0.000000\n-4.065717 5.766762 0.000000\n0.000000 5.669086 5.777871\nBa Na Fe F\n1 2 4 12\ndirect\n0.999523 0.999523 0.000552 Ba\n0.449905 0.449905 0.049202 Na\n0.501158 0.501158 0.457875 Na\n0.502022 0.000181 0.994713 Fe\n0.992867 0.500628 0.504266 Fe\n0.500628 0.992867 0.504266 Fe\n0.000181 0.502022 0.994713 Fe\n0.290193 0.707333 0.811473 F\n0.702620 0.294777 0.197123 F\n0.707333 0.290193 0.811473 F\n0.294777 0.702620 0.197123 F\n0.904388 0.519504 0.286462 F\n0.099410 0.478368 0.709657 F\n0.478368 0.099410 0.709657 F\n0.519504 0.904388 0.286462 F\n0.794079 0.794079 0.924993 F\n0.211361 0.211361 0.075555 F\n0.797283 0.797283 0.484176 F\n0.213400 0.213400 0.500255 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Fe",
"F"
],
"chemical_system": "Ba-F-Fe-Na",
"density": 3.889808868723506,
"density_atomic": 0.07012721474478688,
"volume": 270.9361846060259,
"volume_molar": 8.587451793025437,
"formula_full": "Ba1 Na2 Fe4 F12",
"formula_reduced": "BaNa2Fe4F12",
"formula_anonymous": "AB2C4D12",
"energy": -116.35216308,
"energy_per_atom": -6.123798056842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.78416308,
"band_gap": 3.1752,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.349000Z",
"spacegroup": 8
},
{
"id": "mp-1218559",
"created_at": "2022-09-04T14:43:36.755417Z",
"structure_string": "Sr3 La1 Mn4 O10\n1.0\n3.974570 0.000000 0.000000\n0.000000 5.624422 0.000000\n0.000000 0.022252 10.848793\nSr La Mn O\n3 1 4 10\ndirect\n0.500000 0.788290 0.860914 Sr\n0.500000 0.712025 0.371110 Sr\n0.500000 0.289011 0.632541 Sr\n0.500000 0.199758 0.134480 La\n0.000000 0.235027 0.377673 Mn\n0.000000 0.765716 0.622612 Mn\n0.000000 0.730702 0.120533 Mn\n0.000000 0.268323 0.879404 Mn\n0.000000 0.946820 0.275396 O\n0.000000 0.047536 0.727924 O\n0.000000 0.425933 0.208487 O\n0.000000 0.547910 0.777116 O\n0.000000 0.502820 0.497843 O\n0.000000 0.018271 0.009950 O\n0.500000 0.214616 0.386511 O\n0.500000 0.795993 0.604022 O\n0.500000 0.714204 0.104885 O\n0.500000 0.297045 0.908600 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.351001622694321,
"density_atomic": 0.0742203561290244,
"volume": 242.52106751830812,
"volume_molar": 8.113866699226195,
"formula_full": "Sr3 La1 Mn4 O10",
"formula_reduced": "Sr3LaMn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -144.4157989,
"energy_per_atom": -8.023099938888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.8737989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.006241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.379000Z",
"spacegroup": 6
},
{
"id": "mp-1097565",
"created_at": "2022-09-04T14:43:36.626436Z",
"structure_string": "Hf2 Re1 Ru1\n1.0\n-4.825134 5.600259 7.855819\n4.825134 -5.600259 7.855819\n4.825134 5.600259 -7.855819\nHf Re Ru\n2 1 1\ndirect\n0.000000 0.238325 0.238325 Hf\n0.000000 0.761675 0.761675 Hf\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Re",
"Ru"
],
"chemical_system": "Hf-Re-Ru",
"density": 1.2599093300535749,
"density_atomic": 0.004710760664170945,
"volume": 849.1197675193221,
"volume_molar": 127.83796905249584,
"formula_full": "Hf2 Re1 Ru1",
"formula_reduced": "Hf2ReRu",
"formula_anonymous": "ABC2",
"energy": -26.55098629,
"energy_per_atom": -6.6377465725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.55098629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1637644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.747000Z",
"spacegroup": 71
},
{
"id": "mp-1212150",
"created_at": "2022-09-04T14:43:33.816024Z",
"structure_string": "Ho4 W4 O20\n1.0\n4.774660 0.000000 -2.320660\n-4.664741 0.000000 -4.627167\n0.000000 12.649090 0.000000\nHo W O\n4 4 20\ndirect\n0.145807 0.785057 0.444393 Ho\n0.854193 0.214943 0.555607 Ho\n0.354193 0.714943 0.944393 Ho\n0.645807 0.285057 0.055607 Ho\n0.953363 0.846812 0.138834 W\n0.046637 0.153188 0.861166 W\n0.546637 0.653188 0.638834 W\n0.453363 0.346812 0.361166 W\n0.045807 0.561077 0.087359 O\n0.954193 0.438923 0.912641 O\n0.454193 0.938923 0.587359 O\n0.545807 0.061077 0.412641 O\n0.856182 0.844174 0.571463 O\n0.143818 0.155826 0.428537 O\n0.643818 0.655826 0.071463 O\n0.356182 0.344174 0.928537 O\n0.271326 0.972381 0.064741 O\n0.728674 0.027619 0.935259 O\n0.228674 0.527619 0.564741 O\n0.771326 0.472381 0.435259 O\n0.998633 0.791708 0.275940 O\n0.001367 0.208292 0.724060 O\n0.501367 0.708292 0.775940 O\n0.498633 0.291708 0.224060 O\n0.155816 0.920795 0.851519 O\n0.844184 0.079205 0.148481 O\n0.344184 0.579205 0.351519 O\n0.655816 0.420795 0.648481 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ho",
"W",
"O"
],
"chemical_system": "Ho-O-W",
"density": 6.839626840950438,
"density_atomic": 0.06724494981897931,
"volume": 416.388146252988,
"volume_molar": 8.95552866975343,
"formula_full": "Ho4 W4 O20",
"formula_reduced": "HoWO5",
"formula_anonymous": "ABC5",
"energy": -242.50150793000003,
"energy_per_atom": -8.660768140357144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.00950793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.954000Z",
"spacegroup": 14
}
]
}