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=10179",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10177",
"results": [
{
"id": "mp-1207938",
"created_at": "2022-09-04T14:44:53.968027Z",
"structure_string": "V2 Zn3 O11\n1.0\n3.017930 -5.227209 0.000000\n3.017930 5.227209 0.000000\n0.000000 0.000000 7.097002\nV Zn O\n2 3 11\ndirect\n0.000000 0.000000 0.251923 V\n0.000000 0.000000 0.748077 V\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.333333 0.666667 0.655269 O\n0.666667 0.333333 0.344731 O\n0.156576 0.843424 0.337426 O\n0.843424 0.156576 0.662574 O\n0.156576 0.313151 0.337426 O\n0.843424 0.686849 0.662574 O\n0.686849 0.843424 0.337426 O\n0.313151 0.156576 0.662574 O\n0.333333 0.666667 0.845662 O\n0.666667 0.333333 0.154338 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 3.51591378403793,
"density_atomic": 0.07145556084117585,
"volume": 223.9153931709132,
"volume_molar": 8.427812600037388,
"formula_full": "V2 Zn3 O11",
"formula_reduced": "V2Zn3O11",
"formula_anonymous": "A2B3C11",
"energy": -96.55380135,
"energy_per_atom": -6.034612584375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.38280135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.148000Z",
"spacegroup": 164
},
{
"id": "mp-1226317",
"created_at": "2022-09-04T14:44:54.002002Z",
"structure_string": "Cr2 Ag2 Sn2 Se4 S4\n1.0\n-3.800529 3.889300 5.415622\n3.800529 -3.889300 5.415622\n3.800529 3.889300 -5.415622\nCr Ag Sn Se S\n2 2 2 4 4\ndirect\n0.370488 0.629711 0.259223 Cr\n0.370488 0.111266 0.740777 Cr\n0.758239 0.258239 0.500000 Ag\n0.993866 0.993866 0.000000 Ag\n0.887136 0.629763 0.257373 Sn\n0.372390 0.629763 0.742627 Sn\n0.605429 0.363157 0.757728 Se\n0.605429 0.847701 0.242272 Se\n0.163364 0.378141 0.785224 Se\n0.592917 0.378141 0.214776 Se\n0.145621 0.883503 0.737881 S\n0.145621 0.407740 0.262119 S\n0.581033 0.869505 0.711527 S\n0.157978 0.869505 0.288473 S\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Cr",
"Ag",
"Sn",
"Se",
"S"
],
"chemical_system": "Ag-Cr-S-Se-Sn",
"density": 5.19238862424471,
"density_atomic": 0.043722421445865245,
"volume": 320.201844660732,
"volume_molar": 13.773575572561304,
"formula_full": "Cr2 Ag2 Sn2 Se4 S4",
"formula_reduced": "CrAgSn(SeS)2",
"formula_anonymous": "ABCD2E2",
"energy": -73.31692495,
"energy_per_atom": -5.236923210714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.41692495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.450000Z",
"spacegroup": 44
},
{
"id": "mp-1106188",
"created_at": "2022-09-04T14:44:59.360675Z",
"structure_string": "Os2 N4 Cl10 O1\n1.0\n-3.660093 3.660093 8.469393\n3.660093 -3.660093 8.469393\n3.660093 3.660093 -8.469393\nOs N Cl O\n2 4 10 1\ndirect\n0.890483 0.890483 0.000000 Os\n0.109517 0.109517 0.000000 Os\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.756792 0.756792 0.000000 Cl\n0.243208 0.243208 0.000000 Cl\n0.113534 0.113534 0.445936 Cl\n0.667598 0.667598 0.554064 Cl\n0.113534 0.667598 0.000000 Cl\n0.667598 0.113534 0.000000 Cl\n0.886466 0.886466 0.554064 Cl\n0.332402 0.332402 0.445936 Cl\n0.886466 0.332402 0.000000 Cl\n0.332402 0.886466 0.000000 Cl\n0.000000 0.000000 0.000000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Os",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Os",
"density": 2.9528054387147287,
"density_atomic": 0.03745867430104125,
"volume": 453.8334662721218,
"volume_molar": 16.076758914643708,
"formula_full": "Os2 N4 Cl10 O1",
"formula_reduced": "Os2N4Cl10O",
"formula_anonymous": "AB2C4D10",
"energy": -72.24083292,
"energy_per_atom": -4.24946076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.96983292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.761000Z",
"spacegroup": 139
},
{
"id": "mp-1210163",
"created_at": "2022-09-04T14:45:04.815290Z",
"structure_string": "Nd5 Mn8 Pb3 O24\n1.0\n7.817207 0.000000 0.000000\n0.000000 7.817207 0.000000\n0.000000 0.000000 7.817207\nNd Mn Pb O\n5 8 3 24\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.250322 0.250322 0.250322 Mn\n0.749678 0.749678 0.749678 Mn\n0.749678 0.749678 0.250322 Mn\n0.749678 0.250322 0.749678 Mn\n0.250322 0.250322 0.749678 Mn\n0.250322 0.749678 0.250322 Mn\n0.250322 0.749678 0.749678 Mn\n0.749678 0.250322 0.250322 Mn\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.258186 0.258186 O\n0.500000 0.741814 0.741814 O\n0.500000 0.741814 0.258186 O\n0.500000 0.258186 0.741814 O\n0.258186 0.500000 0.258186 O\n0.258186 0.500000 0.741814 O\n0.741814 0.500000 0.741814 O\n0.741814 0.500000 0.258186 O\n0.258186 0.258186 0.500000 O\n0.741814 0.741814 0.500000 O\n0.258186 0.741814 0.500000 O\n0.741814 0.258186 0.500000 O\n0.000000 0.252199 0.252199 O\n0.000000 0.747801 0.747801 O\n0.000000 0.747801 0.252199 O\n0.000000 0.252199 0.747801 O\n0.252199 0.000000 0.252199 O\n0.252199 0.000000 0.747801 O\n0.747801 0.000000 0.747801 O\n0.747801 0.000000 0.252199 O\n0.252199 0.252199 0.000000 O\n0.747801 0.747801 0.000000 O\n0.252199 0.747801 0.000000 O\n0.747801 0.252199 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Nd",
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-Nd-O-Pb",
"density": 7.530309952568911,
"density_atomic": 0.08373463943833598,
"volume": 477.6995550265297,
"volume_molar": 7.191934903397819,
"formula_full": "Nd5 Mn8 Pb3 O24",
"formula_reduced": "Nd5Mn8(PbO8)3",
"formula_anonymous": "A3B5C8D24",
"energy": -323.98897551,
"energy_per_atom": -8.09972438775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.15697551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0094294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.640000Z",
"spacegroup": 221
},
{
"id": "mp-1208440",
"created_at": "2022-09-04T14:44:53.488962Z",
"structure_string": "Ti4 As8 O36\n1.0\n0.000000 5.252220 0.000000\n8.391361 0.000000 -3.002810\n-8.282243 0.000000 -13.262275\nTi As O\n4 8 36\ndirect\n0.236279 0.759619 0.523388 Ti\n0.763721 0.240381 0.476612 Ti\n0.736279 0.740381 0.976612 Ti\n0.263721 0.259619 0.023388 Ti\n0.270427 0.146987 0.601338 As\n0.729573 0.853013 0.398662 As\n0.770427 0.353013 0.898662 As\n0.229573 0.646987 0.101338 As\n0.234803 0.889331 0.884322 As\n0.765197 0.110669 0.115678 As\n0.734803 0.610669 0.615678 As\n0.265197 0.389331 0.384322 As\n0.568568 0.249351 0.949710 O\n0.431432 0.750649 0.050290 O\n0.068568 0.250649 0.550290 O\n0.931432 0.749351 0.449710 O\n0.193439 0.913646 0.778208 O\n0.806561 0.086354 0.221792 O\n0.693439 0.586354 0.721792 O\n0.306561 0.413646 0.278208 O\n0.075425 0.357878 0.938665 O\n0.924575 0.642122 0.061335 O\n0.575425 0.142122 0.561335 O\n0.424575 0.857878 0.438665 O\n0.155684 0.963655 0.591313 O\n0.844316 0.036345 0.408687 O\n0.655684 0.536345 0.908687 O\n0.344316 0.463655 0.091313 O\n0.286028 0.234717 0.713125 O\n0.713972 0.765283 0.286875 O\n0.786028 0.265283 0.786875 O\n0.213972 0.734717 0.213125 O\n0.357550 0.480584 0.745721 O\n0.642450 0.519416 0.254279 O\n0.857550 0.019416 0.754279 O\n0.142450 0.980584 0.245721 O\n0.538893 0.752539 0.593890 O\n0.461107 0.247461 0.406110 O\n0.038893 0.747461 0.906110 O\n0.961107 0.252539 0.093890 O\n0.160065 0.062268 0.951659 O\n0.839935 0.937732 0.048341 O\n0.660065 0.437732 0.548341 O\n0.339935 0.562268 0.451659 O\n0.047050 0.659744 0.603855 O\n0.952950 0.340256 0.396145 O\n0.547050 0.840256 0.896145 O\n0.452950 0.159744 0.103855 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ti",
"As",
"O"
],
"chemical_system": "As-O-Ti",
"density": 3.173747526703595,
"density_atomic": 0.06712023131936995,
"volume": 715.1346033300674,
"volume_molar": 8.972169257500898,
"formula_full": "Ti4 As8 O36",
"formula_reduced": "TiAs2O9",
"formula_anonymous": "AB2C9",
"energy": -319.88079428000003,
"energy_per_atom": -6.664183214166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.14879428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0107655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.488000Z",
"spacegroup": 14
},
{
"id": "mp-752859",
"created_at": "2022-09-04T14:45:07.114332Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n8.594703 0.000000 0.000000\n0.000000 5.153283 0.000000\n0.000000 2.227456 6.444394\nLi Fe P O\n2 2 4 14\ndirect\n0.516982 0.738079 0.802372 Li\n0.016982 0.261921 0.197628 Li\n0.155328 0.805816 0.671402 Fe\n0.655328 0.194184 0.328598 Fe\n0.812663 0.608720 0.541851 P\n0.209121 0.819181 0.050305 P\n0.709121 0.180819 0.949695 P\n0.312663 0.391280 0.458149 P\n0.669238 0.964697 0.859683 O\n0.320840 0.896229 0.860584 O\n0.971016 0.748652 0.526120 O\n0.672122 0.805683 0.501023 O\n0.307494 0.576124 0.595862 O\n0.571292 0.317416 0.033383 O\n0.801113 0.427722 0.780018 O\n0.301113 0.572278 0.219982 O\n0.071292 0.682584 0.966617 O\n0.807494 0.423876 0.404138 O\n0.172122 0.194317 0.498977 O\n0.471016 0.251348 0.473880 O\n0.820840 0.103771 0.139416 O\n0.169238 0.035303 0.140317 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7544456009815277,
"density_atomic": 0.07707716448202456,
"volume": 285.42824775463424,
"volume_molar": 7.813132203902551,
"formula_full": "Li2 Fe2 P4 O14",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -165.59662267,
"energy_per_atom": -7.527119212272726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.46662267,
"band_gap": 2.3635,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.872000Z",
"spacegroup": 4
},
{
"id": "mp-11467",
"created_at": "2022-09-04T14:44:53.592984Z",
"structure_string": "Nd1 Hg1\n1.0\n3.843222 0.000000 0.000000\n0.000000 3.843222 0.000000\n0.000000 0.000000 3.843222\nNd Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Nd",
"Hg"
],
"chemical_system": "Hg-Nd",
"density": 10.087190974464859,
"density_atomic": 0.03523250971036425,
"volume": 56.76575459544017,
"volume_molar": 17.09256822606788,
"formula_full": "Nd1 Hg1",
"formula_reduced": "NdHg",
"formula_anonymous": "AB",
"energy": -6.02283957,
"energy_per_atom": -3.011419785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.02283957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4355505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.481000Z",
"spacegroup": 221
},
{
"id": "mp-1033209",
"created_at": "2022-09-04T14:44:59.653514Z",
"structure_string": "Hf1 Mg6 C1 O8\n1.0\n9.359924 -0.000000 -0.000000\n0.000000 4.250568 0.000000\n0.000000 0.000000 4.250568\nHf Mg C O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.218756 -0.000000 0.500000 Mg\n0.781244 0.000000 0.500000 Mg\n0.218756 0.500000 -0.000000 Mg\n0.781244 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 C\n0.281935 0.000000 0.000000 O\n0.718065 0.000000 -0.000000 O\n0.242588 0.500000 0.500000 O\n0.757412 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"C",
"O"
],
"chemical_system": "C-Hf-Mg-O",
"density": 4.559379556090505,
"density_atomic": 0.09461363399985041,
"volume": 169.10881998280814,
"volume_molar": 6.364981985587322,
"formula_full": "Hf1 Mg6 C1 O8",
"formula_reduced": "HfMg6CO8",
"formula_anonymous": "ABC6D8",
"energy": -106.53122516,
"energy_per_atom": -6.6582015725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.03522516,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.5556418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.010000Z",
"spacegroup": 123
},
{
"id": "mp-686377",
"created_at": "2022-09-04T14:44:59.329964Z",
"structure_string": "Lu20 Fe10 S40\n1.0\n6.688650 -0.060234 3.777982\n2.179496 6.182520 3.766810\n0.091478 -0.000913 37.616309\nLu Fe S\n20 10 40\ndirect\n0.120258 0.632806 0.122942 Lu\n0.630860 0.625598 0.021314 Lu\n0.628638 0.114911 0.122925 Lu\n0.628735 0.641734 0.122620 Lu\n0.667156 0.113237 0.221411 Lu\n0.115595 0.624035 0.327293 Lu\n0.619626 0.633124 0.222848 Lu\n0.620070 0.110766 0.328074 Lu\n0.620004 0.628677 0.328059 Lu\n0.123279 0.623185 0.525826 Lu\n0.664180 0.111549 0.422604 Lu\n0.625708 0.120934 0.526149 Lu\n0.625697 0.621441 0.526392 Lu\n0.621200 0.114816 0.626924 Lu\n0.137036 0.628626 0.721464 Lu\n0.627269 0.138139 0.722170 Lu\n0.626655 0.126819 0.824553 Lu\n0.113202 0.625760 0.927770 Lu\n0.623535 0.625394 0.825062 Lu\n0.626135 0.117577 0.928469 Lu\n0.242834 0.254525 0.049658 Fe\n0.209909 0.264762 0.252001 Fe\n0.206538 0.255877 0.456185 Fe\n0.625503 0.636683 0.420296 Fe\n0.186288 0.252236 0.659542 Fe\n0.055096 0.989356 0.593617 Fe\n0.059332 0.987402 0.796376 Fe\n0.193131 0.261491 0.853686 Fe\n0.623767 0.627137 0.722296 Fe\n0.628046 0.613617 0.932873 Fe\n0.373265 0.378437 0.075147 S\n0.388749 0.364097 0.176547 S\n0.374829 0.871368 0.074136 S\n0.869526 0.376654 0.074678 S\n0.391142 0.869192 0.173834 S\n0.379304 0.363815 0.275377 S\n0.379389 0.365968 0.377695 S\n0.379079 0.880304 0.275357 S\n0.873210 0.382928 0.174900 S\n0.878983 0.868246 0.076754 S\n0.873526 0.868895 0.175072 S\n0.846269 0.381470 0.278090 S\n0.397001 0.853340 0.379264 S\n0.385857 0.374211 0.473039 S\n0.368712 0.371344 0.577386 S\n0.385731 0.874364 0.473113 S\n0.871397 0.385981 0.375916 S\n0.875158 0.868045 0.277704 S\n0.871572 0.863285 0.375953 S\n0.840064 0.399799 0.472006 S\n0.367762 0.366601 0.675322 S\n0.402313 0.863566 0.574120 S\n0.372316 0.378601 0.775190 S\n0.367794 0.883111 0.677286 S\n0.883619 0.361031 0.574220 S\n0.873447 0.867076 0.478304 S\n0.884990 0.883499 0.573688 S\n0.835851 0.407257 0.679832 S\n0.418765 0.850685 0.768925 S\n0.374065 0.372626 0.874011 S\n0.379337 0.388833 0.972906 S\n0.878428 0.374312 0.774238 S\n0.373150 0.885053 0.873269 S\n0.877294 0.874527 0.673723 S\n0.877430 0.877411 0.774153 S\n0.834938 0.404235 0.879274 S\n0.406255 0.857405 0.968390 S\n0.865100 0.394190 0.969639 S\n0.881228 0.881259 0.871577 S\n0.872872 0.869766 0.973567 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"S"
],
"chemical_system": "Fe-Lu-S",
"density": 5.69065014130056,
"density_atomic": 0.04491980421854615,
"volume": 1558.3327046447573,
"volume_molar": 13.406426997546049,
"formula_full": "Lu20 Fe10 S40",
"formula_reduced": "Lu2FeS4",
"formula_anonymous": "AB2C4",
"energy": -459.0828705299999,
"energy_per_atom": -6.558326721857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.96287053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.6292755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.715000Z",
"spacegroup": 1
},
{
"id": "mp-1213008",
"created_at": "2022-09-04T14:44:54.004445Z",
"structure_string": "Cs1 Li2 C1\n1.0\n0.000000 3.365719 3.365719\n3.365719 0.000000 3.365719\n3.365719 3.365719 0.000000\nCs Li C\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Li",
"C"
],
"chemical_system": "C-Cs-Li",
"density": 3.458047721988586,
"density_atomic": 0.05245615240389768,
"volume": 76.25416308083598,
"volume_molar": 11.480332590219739,
"formula_full": "Cs1 Li2 C1",
"formula_reduced": "CsLi2C",
"formula_anonymous": "ABC2",
"energy": -8.67905934,
"energy_per_atom": -2.169764835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.67905934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0008182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.957000Z",
"spacegroup": 225
},
{
"id": "mp-1212734",
"created_at": "2022-09-04T14:44:54.337657Z",
"structure_string": "Fe2 H4 C4 O8\n1.0\n2.710311 5.488766 0.000000\n-2.710311 5.488766 0.000000\n0.000000 5.473469 7.591390\nFe H C O\n2 4 4 8\ndirect\n0.332542 0.667458 0.750000 Fe\n0.667458 0.332542 0.250000 Fe\n0.175612 0.512129 0.749073 H\n0.824388 0.487871 0.250927 H\n0.487871 0.824388 0.750927 H\n0.512129 0.175612 0.249073 H\n0.782003 0.116260 0.851916 C\n0.217997 0.883740 0.148084 C\n0.883740 0.217997 0.648084 C\n0.116260 0.782003 0.351916 C\n0.711378 0.463379 0.572797 O\n0.288622 0.536621 0.427203 O\n0.536621 0.288622 0.927203 O\n0.463379 0.711378 0.072797 O\n0.952816 0.868986 0.926569 O\n0.047184 0.131014 0.073431 O\n0.131014 0.047184 0.573431 O\n0.868986 0.952816 0.426569 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Fe",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-O",
"density": 2.1450101304109324,
"density_atomic": 0.07969431869070744,
"volume": 225.86302632007877,
"volume_molar": 7.556549649883885,
"formula_full": "Fe2 H4 C4 O8",
"formula_reduced": "FeH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -121.66196805,
"energy_per_atom": -6.758998225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.93796805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.968000Z",
"spacegroup": 15
},
{
"id": "mp-757469",
"created_at": "2022-09-04T14:45:04.919016Z",
"structure_string": "Li6 V3 Cr1 P6 O24\n1.0\n8.616601 0.000000 0.000000\n4.153730 7.580428 0.000000\n4.157257 2.451818 7.182084\nLi V Cr P O\n6 3 1 6 24\ndirect\n0.973548 0.003027 0.993437 Li\n0.249920 0.649531 0.848960 Li\n0.525056 0.507093 0.499190 Li\n0.758558 0.347756 0.149040 Li\n0.345305 0.153790 0.756314 Li\n0.153246 0.756101 0.345062 Li\n0.857228 0.862316 0.854941 V\n0.644189 0.644893 0.637188 V\n0.354314 0.355081 0.354291 V\n0.145283 0.144847 0.146136 Cr\n0.952617 0.546714 0.249426 P\n0.545337 0.251935 0.950303 P\n0.250612 0.953936 0.543904 P\n0.751657 0.042363 0.456143 P\n0.455563 0.751096 0.037568 P\n0.044218 0.460857 0.752888 P\n0.874352 0.498454 0.712539 O\n0.701773 0.881120 0.486637 O\n0.958338 0.727070 0.078305 O\n0.471402 0.705418 0.877888 O\n0.761593 0.571881 0.405776 O\n0.981407 0.384437 0.197602 O\n0.736200 0.093924 0.927631 O\n0.545383 0.423153 0.768428 O\n0.405952 0.760412 0.567823 O\n0.797758 0.013610 0.618188 O\n0.914909 0.064216 0.264256 O\n0.626938 0.789095 0.001341 O\n0.385012 0.194332 0.982670 O\n0.093377 0.930972 0.737518 O\n0.194609 0.983569 0.384847 O\n0.591561 0.236159 0.426959 O\n0.428062 0.592759 0.229957 O\n0.267169 0.917144 0.061840 O\n0.027488 0.620641 0.799312 O\n0.234702 0.431506 0.591720 O\n0.513608 0.306234 0.111223 O\n0.064249 0.269802 0.915986 O\n0.306057 0.112273 0.514954 O\n0.111451 0.509481 0.312810 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 2.889454913377283,
"density_atomic": 0.08526676789273822,
"volume": 469.1159403428802,
"volume_molar": 7.062705563761468,
"formula_full": "Li6 V3 Cr1 P6 O24",
"formula_reduced": "Li6V3Cr(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -306.3303524,
"energy_per_atom": -7.6582588099999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.7433524,
"band_gap": 1.9505000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.015000Z",
"spacegroup": 1
}
]
}