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=-spacegroup&page=10163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10161",
"results": [
{
"id": "mp-1173446",
"created_at": "2022-09-04T14:46:10.313380Z",
"structure_string": "Rb5 N1 O5\n1.0\n4.911094 -0.909738 0.000000\n-1.155869 4.383767 0.000000\n0.000000 0.000000 19.208161\nRb N O\n5 1 5\ndirect\n0.224791 0.194845 0.955761 Rb\n0.965893 0.938083 0.200000 Rb\n0.224791 0.194845 0.444239 Rb\n0.719096 0.788464 0.810604 Rb\n0.719096 0.788464 0.589396 Rb\n0.176474 0.892772 0.700000 N\n0.411224 0.212888 0.700000 O\n0.692879 0.229550 0.700000 O\n0.263766 0.679394 0.700000 O\n0.851495 0.487848 0.481310 O\n0.851495 0.487848 0.918690 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Rb",
"N",
"O"
],
"chemical_system": "N-O-Rb",
"density": 2.2009416559937622,
"density_atomic": 0.02796590133068824,
"volume": 393.33615140554065,
"volume_molar": 21.53386972509852,
"formula_full": "Rb5 N1 O5",
"formula_reduced": "Rb5NO5",
"formula_anonymous": "AB5C5",
"energy": -44.59523625,
"energy_per_atom": -4.054112386363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.79023625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8891948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.862000Z",
"spacegroup": 6
},
{
"id": "mp-1074174",
"created_at": "2022-09-04T14:46:10.303261Z",
"structure_string": "Mg8 Si14\n1.0\n3.935307 0.000000 0.000000\n0.000000 6.815192 0.000000\n0.000000 0.896577 14.642774\nMg Si\n8 14\ndirect\n0.500000 0.810481 0.931651 Mg\n0.500000 0.554782 0.503814 Mg\n0.000000 0.766994 0.333707 Mg\n0.000000 0.353063 0.661922 Mg\n0.500000 0.334365 0.839908 Mg\n0.000000 0.789397 0.097519 Mg\n0.000000 0.253436 0.426123 Mg\n0.000000 0.855613 0.582598 Mg\n0.000000 0.499653 0.961214 Si\n0.000000 0.130691 0.962671 Si\n0.500000 0.480262 0.075872 Si\n0.500000 0.115440 0.070956 Si\n0.500000 0.172408 0.560833 Si\n0.500000 0.933573 0.449215 Si\n0.000000 0.095833 0.203979 Si\n0.000000 0.018605 0.806561 Si\n0.500000 0.644351 0.695712 Si\n0.500000 0.466658 0.315375 Si\n0.000000 0.456440 0.208091 Si\n0.000000 0.652059 0.805082 Si\n0.500000 0.006174 0.708610 Si\n0.500000 0.106131 0.302157 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.484724014749748,
"density_atomic": 0.056019935943179035,
"volume": 392.71733588404277,
"volume_molar": 10.749995798117748,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -85.38837796,
"energy_per_atom": -3.8812899072727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.38237796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.403000Z",
"spacegroup": 6
},
{
"id": "mp-1303308",
"created_at": "2022-09-04T14:46:10.348331Z",
"structure_string": "Na4 V8 O16\n1.0\n2.947144 0.000032 -0.000213\n0.000100 9.275630 0.019371\n-0.000789 0.022549 10.874751\nNa V O\n4 8 16\ndirect\n0.749987 0.256113 0.846620 Na\n0.749978 0.755141 0.653506 Na\n0.249983 0.244191 0.348565 Na\n0.250013 0.745877 0.151679 Na\n0.750001 0.434435 0.610889 V\n0.250000 0.080162 0.604775 V\n0.749888 0.920451 0.395768 V\n0.750006 0.415487 0.106227 V\n0.249991 0.566930 0.388445 V\n0.250039 0.065258 0.109434 V\n0.749989 0.934034 0.889121 V\n0.249982 0.578221 0.896509 V\n0.250022 0.479579 0.214140 O\n0.250297 0.980244 0.283798 O\n0.749916 0.019589 0.717577 O\n0.750002 0.520502 0.781756 O\n0.749981 0.423951 0.427085 O\n0.250005 0.576867 0.570766 O\n0.249986 0.076473 0.925122 O\n0.750034 0.923796 0.069579 O\n0.750018 0.112794 0.481006 O\n0.249838 0.886813 0.519123 O\n0.249990 0.385403 0.983839 O\n0.749995 0.607747 0.023031 O\n0.750064 0.709751 0.349276 O\n0.249979 0.290806 0.648764 O\n0.249987 0.790147 0.852891 O\n0.750031 0.219237 0.150707 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.219983050505093,
"density_atomic": 0.09418805304628837,
"volume": 297.27761743030726,
"volume_molar": 6.393741632009784,
"formula_full": "Na4 V8 O16",
"formula_reduced": "NaV2O4",
"formula_anonymous": "AB2C4",
"energy": -224.97501737,
"energy_per_atom": -8.034822048928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.38301737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.548000Z",
"spacegroup": 6
},
{
"id": "mp-1227794",
"created_at": "2022-09-04T14:46:10.459454Z",
"structure_string": "Ba1 Sr1 Ca2 Tl1 Cu3 O9\n1.0\n3.827634 0.000000 0.000000\n0.000000 3.845021 -0.004628\n0.000000 -0.019439 15.791118\nBa Sr Ca Tl Cu O\n1 1 2 1 3 9\ndirect\n0.500000 0.512680 0.836291 Ba\n0.500000 0.512105 0.168809 Sr\n0.500000 0.501885 0.603447 Ca\n0.500000 0.501702 0.391900 Ca\n0.000000 0.079109 0.006244 Tl\n0.000000 0.004732 0.705843 Cu\n0.000000 0.004621 0.284081 Cu\n0.000000 0.000495 0.498824 Cu\n0.000000 0.007244 0.873089 O\n0.000000 0.000666 0.140640 O\n0.000000 0.504370 0.696404 O\n0.500000 0.004144 0.695753 O\n0.000000 0.504316 0.296524 O\n0.500000 0.002951 0.297400 O\n0.500000 0.442076 0.010373 O\n0.000000 0.500384 0.497174 O\n0.500000 0.000521 0.497204 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Ca",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Sr-Tl",
"density": 6.0313060499690465,
"density_atomic": 0.07314886068843932,
"volume": 232.40279944218918,
"volume_molar": 8.23271983093478,
"formula_full": "Ba1 Sr1 Ca2 Tl1 Cu3 O9",
"formula_reduced": "BaSrCa2Tl(CuO3)3",
"formula_anonymous": "ABCD2E3F9",
"energy": -101.61224067,
"energy_per_atom": -5.977190627647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.42924067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.411000Z",
"spacegroup": 6
},
{
"id": "mp-1218886",
"created_at": "2022-09-04T14:46:10.483877Z",
"structure_string": "Sr8 Ca4 Ti12 O36\n1.0\n23.535947 0.000000 0.000000\n0.000000 5.540608 0.000000\n0.000000 0.007221 5.545849\nSr Ca Ti O\n8 4 12 36\ndirect\n0.833134 0.991901 0.001286 Sr\n0.166866 0.991901 0.001286 Sr\n0.333196 0.508509 0.501566 Sr\n0.666804 0.508509 0.501566 Sr\n0.000000 0.506654 0.500237 Sr\n0.334173 0.009857 0.996716 Sr\n0.665827 0.009857 0.996716 Sr\n0.000000 0.009217 0.996365 Sr\n0.500000 0.484532 0.501225 Ca\n0.833291 0.487246 0.501492 Ca\n0.166709 0.487246 0.501492 Ca\n0.500000 0.984536 0.998652 Ca\n0.249702 0.999211 0.499345 Ti\n0.581649 0.998095 0.501430 Ti\n0.915908 0.998664 0.499589 Ti\n0.418333 0.498610 0.998244 Ti\n0.750288 0.499660 0.998801 Ti\n0.084041 0.499765 0.998283 Ti\n0.418351 0.998095 0.501430 Ti\n0.750298 0.999211 0.499345 Ti\n0.084092 0.998664 0.499589 Ti\n0.581667 0.498610 0.998244 Ti\n0.915959 0.499765 0.998283 Ti\n0.249712 0.499660 0.998801 Ti\n0.500000 0.009120 0.556451 O\n0.833122 0.010935 0.534694 O\n0.166878 0.010935 0.534694 O\n0.500000 0.508400 0.942626 O\n0.833114 0.500019 0.950388 O\n0.166886 0.500019 0.950388 O\n0.333993 0.996751 0.463054 O\n0.666007 0.996751 0.463054 O\n0.000000 0.994610 0.465117 O\n0.334069 0.500860 0.035455 O\n0.665931 0.500860 0.035455 O\n0.000000 0.503328 0.032076 O\n0.572792 0.724700 0.275371 O\n0.907682 0.726689 0.274001 O\n0.241231 0.726856 0.274240 O\n0.427057 0.224703 0.223942 O\n0.756018 0.234349 0.234652 O\n0.089422 0.234132 0.234285 O\n0.410954 0.275153 0.725312 O\n0.744256 0.268483 0.733289 O\n0.077831 0.268359 0.732948 O\n0.255930 0.770294 0.770604 O\n0.588614 0.775603 0.774225 O\n0.921844 0.770399 0.770413 O\n0.255744 0.268483 0.733289 O\n0.589046 0.275153 0.725312 O\n0.922169 0.268359 0.732948 O\n0.411386 0.775603 0.774225 O\n0.744070 0.770294 0.770604 O\n0.078156 0.770399 0.770413 O\n0.427208 0.724700 0.275371 O\n0.758769 0.726856 0.274240 O\n0.092318 0.726689 0.274001 O\n0.572943 0.224703 0.223942 O\n0.910578 0.234132 0.234285 O\n0.243982 0.234349 0.234652 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 4.618971963640041,
"density_atomic": 0.08296484527704136,
"volume": 723.197877361722,
"volume_molar": 7.258665691342513,
"formula_full": "Sr8 Ca4 Ti12 O36",
"formula_reduced": "Sr2CaTi3O9",
"formula_anonymous": "AB2C3D9",
"energy": -506.8816778100001,
"energy_per_atom": -8.448027963500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.14967781000007,
"band_gap": 1.9848,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.078452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.893000Z",
"spacegroup": 6
},
{
"id": "mp-639335",
"created_at": "2022-09-04T14:46:10.648748Z",
"structure_string": "Mn8 Sb8 Se16 Br8\n1.0\n3.925474 0.000000 0.000000\n0.000000 10.900101 0.000000\n0.000000 0.081373 27.606783\nMn Sb Se Br\n8 8 16 8\ndirect\n0.500000 0.000530 0.499162 Mn\n0.500000 0.930302 0.244423 Mn\n0.500000 0.424895 0.255835 Mn\n0.500000 0.575758 0.744119 Mn\n0.500000 0.999061 0.000363 Mn\n0.500000 0.068948 0.755586 Mn\n0.500000 0.514285 0.502540 Mn\n0.500000 0.499830 0.999777 Mn\n0.500000 0.352290 0.144084 Sb\n0.000000 0.173075 0.397739 Sb\n0.500000 0.145269 0.643643 Sb\n0.000000 0.825285 0.602991 Sb\n0.000000 0.328130 0.896673 Sb\n0.500000 0.853930 0.355898 Sb\n0.000000 0.671807 0.102972 Sb\n0.500000 0.647910 0.855831 Sb\n0.500000 0.730576 0.035652 Se\n0.000000 0.722407 0.790758 Se\n0.000000 0.217637 0.708632 Se\n0.500000 0.229540 0.464548 Se\n0.500000 0.766365 0.535353 Se\n0.500000 0.426658 0.818745 Se\n0.000000 0.948337 0.434061 Se\n0.000000 0.048751 0.565702 Se\n0.500000 0.573603 0.180923 Se\n0.000000 0.551436 0.933521 Se\n0.500000 0.269597 0.963928 Se\n0.000000 0.780964 0.291039 Se\n0.500000 0.922534 0.680399 Se\n0.500000 0.076300 0.319238 Se\n0.000000 0.277887 0.209049 Se\n0.000000 0.448782 0.065839 Se\n0.500000 0.416453 0.578722 Br\n0.000000 0.945420 0.182923 Br\n0.000000 0.054559 0.816981 Br\n0.500000 0.580190 0.421896 Br\n0.000000 0.555505 0.682988 Br\n0.500000 0.082936 0.078512 Br\n0.500000 0.918216 0.921992 Br\n0.000000 0.444044 0.316963 Br\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Mn-Sb-Se",
"density": 4.661742573496187,
"density_atomic": 0.03386269839301351,
"volume": 1181.2407722431456,
"volume_molar": 17.783995504748308,
"formula_full": "Mn8 Sb8 Se16 Br8",
"formula_reduced": "MnSbSe2Br",
"formula_anonymous": "ABCD2",
"energy": -200.62130519,
"energy_per_atom": -5.01553262975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.79730519,
"band_gap": 0.1832000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9999674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.723000Z",
"spacegroup": 6
},
{
"id": "mp-977164",
"created_at": "2022-09-04T14:46:10.720998Z",
"structure_string": "Li3 H3 N2\n1.0\n3.460479 0.000000 0.000000\n0.000000 3.729463 0.000000\n0.000000 0.163904 5.140849\nLi H N\n3 3 2\ndirect\n0.000000 0.458237 0.238737 Li\n0.500000 0.962599 0.316562 Li\n0.000000 0.608730 0.680292 Li\n0.229279 0.039178 0.907126 H\n0.500000 0.301423 0.632762 H\n0.770721 0.039178 0.907126 H\n0.000000 0.949269 0.020308 N\n0.500000 0.479386 0.473086 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.2979742705155877,
"density_atomic": 0.12057926113856718,
"volume": 66.34640090227926,
"volume_molar": 4.99434206441146,
"formula_full": "Li3 H3 N2",
"formula_reduced": "Li3H3N2",
"formula_anonymous": "A2B3C3",
"energy": -37.09245918,
"energy_per_atom": -4.6365573975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.37045918,
"band_gap": 1.7457000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.199000Z",
"spacegroup": 6
},
{
"id": "mp-1177506",
"created_at": "2022-09-04T14:46:10.775568Z",
"structure_string": "Li3 V2 O4 F4\n1.0\n3.620463 0.000000 0.000000\n0.000000 6.463960 0.000000\n0.000000 2.727289 6.376637\nLi V O F\n3 2 4 4\ndirect\n0.500000 0.362516 0.365580 Li\n0.000000 0.623003 0.576821 Li\n0.500000 0.644844 0.849667 Li\n0.000000 0.130069 0.785857 V\n0.500000 0.880890 0.211249 V\n0.500000 0.078567 0.864233 O\n0.500000 0.699300 0.467857 O\n0.000000 0.300281 0.530153 O\n0.000000 0.918429 0.143262 O\n0.500000 0.145171 0.259330 F\n0.500000 0.624589 0.121922 F\n0.000000 0.400818 0.855780 F\n0.000000 0.840866 0.744327 F\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.9231432175469294,
"density_atomic": 0.0871141861651584,
"volume": 149.22942602429308,
"volume_molar": 6.912927761940769,
"formula_full": "Li3 V2 O4 F4",
"formula_reduced": "Li3V2(OF)4",
"formula_anonymous": "A2B3C4D4",
"energy": -86.78624182,
"energy_per_atom": -6.675864755384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.79024182,
"band_gap": 0.374,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0017368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.460000Z",
"spacegroup": 6
},
{
"id": "mp-1221182",
"created_at": "2022-09-04T14:46:10.788438Z",
"structure_string": "Na1 Ca2 Nb8 Bi9 O36\n1.0\n25.294388 0.000000 0.000000\n0.000000 5.545851 0.000000\n0.000000 0.044026 5.602867\nNa Ca Nb Bi O\n1 2 8 9 36\ndirect\n0.500000 0.734896 0.743514 Na\n0.000000 0.243633 0.733449 Ca\n0.000000 0.754509 0.235195 Ca\n0.416115 0.241783 0.764949 Nb\n0.918967 0.742375 0.766036 Nb\n0.081033 0.742375 0.766036 Nb\n0.583885 0.241783 0.764949 Nb\n0.080773 0.253513 0.265107 Nb\n0.583151 0.743113 0.269371 Nb\n0.416849 0.743113 0.269371 Nb\n0.919227 0.253513 0.265107 Nb\n0.299282 0.717584 0.712418 Bi\n0.801884 0.215678 0.708763 Bi\n0.198116 0.215678 0.708763 Bi\n0.700718 0.717584 0.712418 Bi\n0.198660 0.783346 0.211958 Bi\n0.700215 0.285023 0.209158 Bi\n0.299785 0.285023 0.209158 Bi\n0.801340 0.783346 0.211958 Bi\n0.500000 0.227134 0.222073 Bi\n0.500000 0.179290 0.821248 O\n0.000000 0.665099 0.822650 O\n0.000000 0.336429 0.322523 O\n0.500000 0.832798 0.321947 O\n0.415359 0.057417 0.098832 O\n0.913153 0.555562 0.098156 O\n0.086847 0.555562 0.098156 O\n0.584641 0.057417 0.098832 O\n0.087067 0.446454 0.597371 O\n0.591209 0.956347 0.588852 O\n0.408791 0.956347 0.588852 O\n0.912933 0.446454 0.597371 O\n0.436039 0.544065 0.010301 O\n0.939974 0.047213 0.007014 O\n0.060026 0.047213 0.007014 O\n0.563961 0.544065 0.010301 O\n0.059703 0.955625 0.507652 O\n0.565288 0.458793 0.504812 O\n0.434712 0.458793 0.504812 O\n0.940297 0.955625 0.507652 O\n0.249727 0.014711 0.986875 O\n0.751889 0.515241 0.987068 O\n0.248111 0.515241 0.987068 O\n0.750273 0.014711 0.986875 O\n0.248783 0.486892 0.486975 O\n0.750693 0.985802 0.487500 O\n0.249307 0.985802 0.487500 O\n0.751217 0.486892 0.486975 O\n0.344328 0.332950 0.808277 O\n0.847238 0.838743 0.801558 O\n0.152762 0.838743 0.801558 O\n0.655672 0.332950 0.808277 O\n0.152802 0.162749 0.303642 O\n0.656258 0.672130 0.291256 O\n0.343742 0.672130 0.291256 O\n0.847198 0.162749 0.303642 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Na-Nb-O",
"density": 6.978805972839081,
"density_atomic": 0.071250077376227,
"volume": 785.9640587377766,
"volume_molar": 8.452118203606782,
"formula_full": "Na1 Ca2 Nb8 Bi9 O36",
"formula_reduced": "NaCa2Nb8(BiO4)9",
"formula_anonymous": "AB2C8D9E36",
"energy": -442.49005307,
"energy_per_atom": -7.9016080905357144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.75805307,
"band_gap": 9.999999999976694e-05,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.254000Z",
"spacegroup": 6
},
{
"id": "mp-1227174",
"created_at": "2022-09-04T14:46:10.941065Z",
"structure_string": "Ca1 Nd3 Mn4 O12\n1.0\n7.749182 0.000000 0.000000\n0.000000 5.436991 0.000000\n0.000000 0.066634 5.691687\nCa Nd Mn O\n1 3 4 12\ndirect\n0.500000 0.488457 0.557664 Ca\n0.500000 0.013190 0.060089 Nd\n0.000000 0.514589 0.440077 Nd\n0.000000 0.986844 0.940151 Nd\n0.253600 0.001870 0.501359 Mn\n0.747300 0.499038 0.997988 Mn\n0.746400 0.001870 0.501359 Mn\n0.252700 0.499038 0.997988 Mn\n0.500000 0.586026 0.972467 O\n0.500000 0.912779 0.476904 O\n0.000000 0.416584 0.021082 O\n0.000000 0.084323 0.517388 O\n0.798771 0.710424 0.705099 O\n0.205877 0.786558 0.196971 O\n0.294946 0.293752 0.297522 O\n0.710511 0.206964 0.808151 O\n0.705054 0.293752 0.297522 O\n0.289489 0.206964 0.808151 O\n0.201229 0.710424 0.705099 O\n0.794123 0.786558 0.196971 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O",
"density": 6.12513266048559,
"density_atomic": 0.08340162478705174,
"volume": 239.8034816595688,
"volume_molar": 7.220651606460009,
"formula_full": "Ca1 Nd3 Mn4 O12",
"formula_reduced": "CaNd3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -169.50332767999998,
"energy_per_atom": -8.475166384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.58732768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0053479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.769000Z",
"spacegroup": 6
},
{
"id": "mp-760966",
"created_at": "2022-09-04T14:46:11.088700Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.808353 -0.296068 0.000000\n-1.192556 19.055261 0.000000\n0.000000 0.000000 3.061230\nMn O F\n8 8 8\ndirect\n0.053237 0.998729 0.000000 Mn\n0.011663 0.251262 0.000000 Mn\n0.996750 0.499373 0.000000 Mn\n0.971037 0.749156 0.000000 Mn\n0.523842 0.127404 0.500000 Mn\n0.503496 0.375442 0.500000 Mn\n0.488622 0.623209 0.500000 Mn\n0.450841 0.874238 0.500000 Mn\n0.200221 0.952320 0.500000 O\n0.332322 0.077659 0.000000 O\n0.293876 0.575206 0.000000 O\n0.310517 0.326151 0.000000 O\n0.269841 0.825650 0.000000 O\n0.715578 0.175438 0.000000 O\n0.697746 0.424301 0.000000 O\n0.677896 0.673565 0.000000 O\n0.198959 0.202703 0.500000 F\n0.187245 0.452520 0.500000 F\n0.167887 0.704365 0.500000 F\n0.694368 0.924178 0.000000 F\n0.846351 0.041660 0.500000 F\n0.819790 0.297729 0.500000 F\n0.808189 0.547115 0.500000 F\n0.779723 0.800628 0.500000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.2760375885215165,
"density_atomic": 0.08589756179792107,
"volume": 279.4025755522767,
"volume_molar": 7.0108401611764375,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -184.42483922,
"energy_per_atom": -7.684368300833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.88883922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0008373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.480000Z",
"spacegroup": 6
},
{
"id": "mp-1224551",
"created_at": "2022-09-04T14:46:11.262124Z",
"structure_string": "K8 Na2 Nb10 O30\n1.0\n4.011481 0.000000 0.000000\n0.000000 5.789926 0.000000\n0.000000 0.381550 29.130157\nK Na Nb O\n8 2 10 30\ndirect\n0.000000 0.506682 0.404136 K\n0.000000 0.506465 0.604603 K\n0.000000 0.506468 0.805014 K\n0.000000 0.995185 0.104257 K\n0.000000 0.997079 0.303925 K\n0.000000 0.996642 0.504430 K\n0.000000 0.996630 0.704743 K\n0.000000 0.994942 0.904868 K\n0.000000 0.516177 0.008871 Na\n0.000000 0.516610 0.208505 Na\n0.500000 0.007910 0.007287 Nb\n0.500000 0.008925 0.206199 Nb\n0.500000 0.006741 0.406817 Nb\n0.500000 0.006429 0.607404 Nb\n0.500000 0.005809 0.807911 Nb\n0.500000 0.499455 0.107150 Nb\n0.500000 0.502056 0.305815 Nb\n0.500000 0.500886 0.507239 Nb\n0.500000 0.500449 0.707590 Nb\n0.500000 0.498094 0.908783 Nb\n0.000000 0.498888 0.097736 O\n0.000000 0.498723 0.296602 O\n0.000000 0.498906 0.499186 O\n0.000000 0.498802 0.699382 O\n0.000000 0.499105 0.900480 O\n0.000000 0.997207 0.999852 O\n0.000000 0.997946 0.199129 O\n0.000000 0.002604 0.398878 O\n0.000000 0.002409 0.599281 O\n0.000000 0.001910 0.799638 O\n0.500000 0.269583 0.045329 O\n0.500000 0.269600 0.244627 O\n0.500000 0.256263 0.447475 O\n0.500000 0.256437 0.647905 O\n0.500000 0.256368 0.848214 O\n0.500000 0.232373 0.146082 O\n0.500000 0.242276 0.346755 O\n0.500000 0.241640 0.547829 O\n0.500000 0.241359 0.748186 O\n0.500000 0.231782 0.947375 O\n0.500000 0.769401 0.053285 O\n0.500000 0.769466 0.251883 O\n0.500000 0.764381 0.451462 O\n0.500000 0.763884 0.651895 O\n0.500000 0.764182 0.852915 O\n0.500000 0.721940 0.153720 O\n0.500000 0.732734 0.350920 O\n0.500000 0.733879 0.551643 O\n0.500000 0.733659 0.752013 O\n0.500000 0.722661 0.954773 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"K",
"Na",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O",
"density": 4.338749062539714,
"density_atomic": 0.0739008487613198,
"volume": 676.5822157399948,
"volume_molar": 8.148946677797872,
"formula_full": "K8 Na2 Nb10 O30",
"formula_reduced": "K4NaNb5O15",
"formula_anonymous": "AB4C5D15",
"energy": -403.2408283600001,
"energy_per_atom": -8.064816567200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.63082836,
"band_gap": 2.0385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.509000Z",
"spacegroup": 6
}
]
}