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=-total_magnetization&page=10223",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=10221",
"results": [
{
"id": "mp-1106288",
"created_at": "2022-09-04T14:42:11.821676Z",
"structure_string": "Zr10 Sb6 Se2\n1.0\n4.281935 -7.416528 0.000000\n4.281935 7.416528 0.000000\n0.000000 0.000000 6.180740\nZr Sb Se\n10 6 2\ndirect\n0.739167 0.739167 0.250000 Zr\n0.260833 0.000000 0.250000 Zr\n0.000000 0.260833 0.250000 Zr\n0.260833 0.260833 0.750000 Zr\n0.739167 0.000000 0.750000 Zr\n0.000000 0.739167 0.750000 Zr\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.395156 0.395156 0.250000 Sb\n0.604844 0.000000 0.250000 Sb\n0.000000 0.604844 0.250000 Sb\n0.604844 0.604844 0.750000 Sb\n0.395156 0.000000 0.750000 Sb\n0.000000 0.395156 0.750000 Sb\n0.000000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Sb",
"Se"
],
"chemical_system": "Sb-Se-Zr",
"density": 7.6170026031208335,
"density_atomic": 0.045852320932758886,
"volume": 392.5646430503809,
"volume_molar": 13.133775210269718,
"formula_full": "Zr10 Sb6 Se2",
"formula_reduced": "Zr5Sb3Se",
"formula_anonymous": "AB3C5",
"energy": -134.42690866,
"energy_per_atom": -7.468161592222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.33090866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.514000Z",
"spacegroup": 193
},
{
"id": "mp-568468",
"created_at": "2022-09-04T14:46:23.296958Z",
"structure_string": "Yb10 Al4 Sb12\n1.0\n4.440394 0.000000 0.000000\n0.000000 7.374702 0.000000\n0.000000 0.000000 23.104347\nYb Al Sb\n10 4 12\ndirect\n0.000000 0.451687 0.909858 Yb\n0.000000 0.267085 0.746872 Yb\n0.000000 0.767085 0.753128 Yb\n0.000000 0.548313 0.090142 Yb\n0.000000 0.951687 0.590142 Yb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.732915 0.253128 Yb\n0.000000 0.048313 0.409858 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.232915 0.246872 Yb\n0.500000 0.813845 0.878214 Al\n0.500000 0.186155 0.121786 Al\n0.500000 0.686155 0.378214 Al\n0.500000 0.313845 0.621786 Al\n0.500000 0.803707 0.494738 Sb\n0.000000 0.473772 0.364455 Sb\n0.000000 0.973772 0.135545 Sb\n0.500000 0.512128 0.811739 Sb\n0.500000 0.487872 0.188261 Sb\n0.000000 0.026228 0.864455 Sb\n0.000000 0.526228 0.635545 Sb\n0.500000 0.987872 0.311739 Sb\n0.500000 0.196293 0.505262 Sb\n0.500000 0.012128 0.688261 Sb\n0.500000 0.303707 0.005262 Sb\n0.500000 0.696293 0.994738 Sb\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Sb"
],
"chemical_system": "Al-Sb-Yb",
"density": 7.241532117287102,
"density_atomic": 0.03436478779377079,
"volume": 756.5884054349651,
"volume_molar": 17.52416105735888,
"formula_full": "Yb10 Al4 Sb12",
"formula_reduced": "Yb5(AlSb3)2",
"formula_anonymous": "A2B5C6",
"energy": -102.22874269,
"energy_per_atom": -3.931874718846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.92474269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.506000Z",
"spacegroup": 55
},
{
"id": "mp-1147627",
"created_at": "2022-09-04T14:48:15.152811Z",
"structure_string": "Li10 Zn7 P8 S32\n1.0\n9.205077 0.000000 0.000000\n-0.005587 11.621771 0.000000\n-0.007900 -0.004036 11.631482\nLi Zn P S\n10 7 8 32\ndirect\n0.751585 0.998901 0.244917 Li\n0.494575 0.000414 0.996718 Li\n0.499224 0.000127 0.503133 Li\n0.005964 0.252683 0.248174 Li\n0.003402 0.748576 0.249048 Li\n0.496247 0.500392 0.999839 Li\n0.499485 0.499717 0.500382 Li\n0.999206 0.247714 0.751254 Li\n0.002222 0.750804 0.751671 Li\n0.005552 0.999957 0.997184 Li\n0.007369 0.998999 0.502693 Zn\n0.494770 0.250851 0.250625 Zn\n0.493918 0.747856 0.247592 Zn\n0.998931 0.499222 0.000205 Zn\n0.000996 0.500609 0.499964 Zn\n0.498721 0.249576 0.751474 Zn\n0.498870 0.752045 0.750905 Zn\n0.752636 0.250313 0.996329 P\n0.746925 0.749473 0.004879 P\n0.747543 0.250017 0.498875 P\n0.752903 0.750752 0.499985 P\n0.249621 0.003678 0.251564 P\n0.249394 0.500107 0.250321 P\n0.250425 0.995957 0.748709 P\n0.249809 0.499900 0.749772 P\n0.865744 0.639814 0.394985 S\n0.863277 0.361343 0.104426 S\n0.634236 0.853776 0.891985 S\n0.635117 0.146064 0.610379 S\n0.863604 0.140718 0.895575 S\n0.864980 0.862606 0.604154 S\n0.635486 0.354415 0.387037 S\n0.629852 0.642914 0.112301 S\n0.864583 0.640718 0.899776 S\n0.866614 0.359064 0.601551 S\n0.628332 0.354894 0.892182 S\n0.634494 0.648210 0.609200 S\n0.133427 0.104593 0.144223 S\n0.135752 0.895838 0.361519 S\n0.366578 0.891899 0.147410 S\n0.371738 0.109433 0.357635 S\n0.136022 0.603829 0.138360 S\n0.135557 0.396155 0.362129 S\n0.369966 0.888854 0.642669 S\n0.364345 0.110106 0.852093 S\n0.138712 0.104462 0.637754 S\n0.137584 0.893935 0.856738 S\n0.363177 0.388768 0.145942 S\n0.363372 0.611200 0.355409 S\n0.134475 0.604222 0.638728 S\n0.134633 0.395974 0.860876 S\n0.364774 0.388591 0.645764 S\n0.364918 0.611492 0.853216 S\n0.870310 0.138715 0.395330 S\n0.868697 0.858033 0.105952 S\n0.630055 0.853761 0.388365 S\n0.629298 0.146966 0.110129 S\n",
"nsites": 57,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.403601812684267,
"density_atomic": 0.04580786632639353,
"volume": 1244.3277666298504,
"volume_molar": 13.146520986353316,
"formula_full": "Li10 Zn7 P8 S32",
"formula_reduced": "Li10Zn7(PS4)8",
"formula_anonymous": "A7B8C10D32",
"energy": -259.34075028,
"energy_per_atom": -4.549837724210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.24475028,
"band_gap": 2.6681,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:08.092000Z",
"spacegroup": 1
},
{
"id": "mp-1210953",
"created_at": "2022-09-04T14:48:09.216181Z",
"structure_string": "Li4 Yb4 F8\n1.0\n-3.230844 3.230844 5.951548\n3.230844 -3.230844 5.951548\n3.230844 3.230844 -5.951548\nLi Yb F\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.875000 0.625000 0.750000 Li\n0.875000 0.625000 0.250000 Yb\n0.375000 0.625000 0.750000 Yb\n0.375000 0.625000 0.250000 Yb\n0.375000 0.125000 0.750000 Yb\n0.179293 0.449767 0.270474 F\n0.179293 0.908820 0.729526 F\n0.199767 0.429293 0.770474 F\n0.570707 0.800233 0.229526 F\n0.658820 0.429293 0.229526 F\n0.570707 0.341180 0.770474 F\n0.550233 0.820707 0.729526 F\n0.091180 0.820707 0.270474 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Yb",
"F"
],
"chemical_system": "F-Li-Yb",
"density": 5.826388732562923,
"density_atomic": 0.0643869826228279,
"volume": 248.49743454707766,
"volume_molar": 9.353040808383678,
"formula_full": "Li4 Yb4 F8",
"formula_reduced": "LiYbF2",
"formula_anonymous": "ABC2",
"energy": -77.46798987,
"energy_per_atom": -4.841749366875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.77198987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.362000Z",
"spacegroup": 141
},
{
"id": "mp-1208811",
"created_at": "2022-09-04T14:40:07.063260Z",
"structure_string": "Sr2 Lu1 Cu2 Bi2 O8\n1.0\n3.780662 -0.000000 -0.000000\n-0.000000 3.780662 -0.000000\n-1.890331 -1.890331 15.271758\nSr Lu Cu Bi O\n2 1 2 2 8\ndirect\n0.114678 0.114678 0.229355 Sr\n0.885322 0.885322 0.770645 Sr\n-0.000000 0.000000 -0.000000 Lu\n0.447843 0.447843 0.895685 Cu\n0.552157 0.552157 0.104315 Cu\n0.295155 0.295155 0.590311 Bi\n0.704845 0.704845 0.409689 Bi\n0.046847 0.546847 0.093694 O\n0.953153 0.453153 0.906306 O\n0.546847 0.046847 0.093694 O\n0.453153 0.953153 0.906306 O\n0.202894 0.202894 0.405788 O\n0.797106 0.797106 0.594212 O\n0.365453 0.365453 0.730907 O\n0.634547 0.634547 0.269093 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Sr",
"Lu",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Lu-O-Sr",
"density": 7.784096926857509,
"density_atomic": 0.06871736868994387,
"volume": 218.28542457265405,
"volume_molar": 8.76363701755257,
"formula_full": "Sr2 Lu1 Cu2 Bi2 O8",
"formula_reduced": "Sr2LuCu2(BiO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -95.82516786,
"energy_per_atom": -6.388344524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.32916786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.609000Z",
"spacegroup": 139
},
{
"id": "mp-14254",
"created_at": "2022-09-04T14:41:01.304785Z",
"structure_string": "Nd1 Al1 O3\n1.0\n3.774242 0.000000 0.000000\n0.000000 3.774242 0.000000\n0.000000 0.000000 3.774242\nNd Al O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Al",
"O"
],
"chemical_system": "Al-Nd-O",
"density": 6.770854568302717,
"density_atomic": 0.09299953451308635,
"volume": 53.76370996025179,
"volume_molar": 6.475452583209006,
"formula_full": "Nd1 Al1 O3",
"formula_reduced": "NdAlO3",
"formula_anonymous": "ABC3",
"energy": -41.5825026,
"energy_per_atom": -8.31650052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.5215026,
"band_gap": 2.863600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001663,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.517000Z",
"spacegroup": 221
},
{
"id": "mp-1209477",
"created_at": "2022-09-04T14:41:09.408058Z",
"structure_string": "Rb2 Li4 U1 O6\n1.0\n0.000000 0.000000 -5.762115\n-3.079804 -5.334377 0.000000\n-3.079804 5.334377 0.000000\nRb Li U O\n2 4 1 6\ndirect\n0.550670 0.666667 0.333333 Rb\n0.449330 0.333333 0.666667 Rb\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 U\n0.798565 0.162904 0.325808 O\n0.201435 0.837096 0.674192 O\n0.798565 0.162904 0.837096 O\n0.201435 0.837096 0.162904 O\n0.798565 0.674192 0.837096 O\n0.201435 0.325808 0.162904 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Rb",
"Li",
"U",
"O"
],
"chemical_system": "Li-O-Rb-U",
"density": 4.672328835135602,
"density_atomic": 0.06866329661868498,
"volume": 189.32968034136564,
"volume_molar": 8.77053834662699,
"formula_full": "Rb2 Li4 U1 O6",
"formula_reduced": "Rb2Li4UO6",
"formula_anonymous": "AB2C4D6",
"energy": -82.57738529,
"energy_per_atom": -6.35210656076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.45538529,
"band_gap": 2.1266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.370000Z",
"spacegroup": 164
},
{
"id": "mp-1111422",
"created_at": "2022-09-04T14:42:02.940951Z",
"structure_string": "K2 Tl1 Ir1 F6\n1.0\n0.000000 4.628967 4.628967\n4.628967 0.000000 4.628967\n4.628967 4.628967 0.000000\nK Tl Ir F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ir\n0.220091 0.220091 0.779910 F\n0.220091 0.779910 0.779909 F\n0.779910 0.779910 0.220090 F\n0.220090 0.779910 0.220090 F\n0.779910 0.220091 0.779910 F\n0.779910 0.220090 0.220090 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Ir",
"F"
],
"chemical_system": "F-Ir-K-Tl",
"density": 4.928619553158591,
"density_atomic": 0.0504101222020109,
"volume": 198.37285773532784,
"volume_molar": 11.946292722455992,
"formula_full": "K2 Tl1 Ir1 F6",
"formula_reduced": "K2TlIrF6",
"formula_anonymous": "ABC2D6",
"energy": -47.70935082,
"energy_per_atom": -4.770935081999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.93735082,
"band_gap": 2.2493,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.626000Z",
"spacegroup": 225
},
{
"id": "mp-1207455",
"created_at": "2022-09-04T14:40:39.582264Z",
"structure_string": "Zr2 Cu1 Si1 P2\n1.0\n2.874424 0.000000 0.000000\n0.000000 2.874424 0.000000\n0.000000 0.000000 14.788824\nZr Cu Si P\n2 1 1 2\ndirect\n0.500000 0.500000 0.183050 Zr\n0.500000 0.500000 0.816950 Zr\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.647024 P\n0.500000 0.500000 0.352976 P\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"Si",
"P"
],
"chemical_system": "Cu-P-Si-Zr",
"density": 4.566547736796816,
"density_atomic": 0.049103895764800294,
"volume": 122.18989769648886,
"volume_molar": 12.264079389637594,
"formula_full": "Zr2 Cu1 Si1 P2",
"formula_reduced": "Zr2CuSiP2",
"formula_anonymous": "ABC2D2",
"energy": -34.78398743,
"energy_per_atom": -5.797331238333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.85498743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.435000Z",
"spacegroup": 123
},
{
"id": "mp-558979",
"created_at": "2022-09-04T14:47:31.120525Z",
"structure_string": "V2 S4 N6 Cl4\n1.0\n5.796018 0.000000 0.000000\n-2.314356 7.301719 0.000000\n-1.152462 -0.385313 8.035648\nV S N Cl\n2 4 6 4\ndirect\n0.248786 0.005394 0.136684 V\n0.751214 0.994606 0.863316 V\n0.220655 0.299994 0.801082 S\n0.227570 0.731509 0.418433 S\n0.779345 0.700006 0.198918 S\n0.772430 0.268491 0.581567 S\n0.941661 0.642221 0.350107 N\n0.655126 0.103813 0.692127 N\n0.344874 0.896187 0.307873 N\n0.927238 0.872119 0.106501 N\n0.058339 0.357779 0.649893 N\n0.072762 0.127881 0.893499 N\n0.739872 0.731416 0.732419 Cl\n0.657781 0.193209 0.061701 Cl\n0.260128 0.268584 0.267581 Cl\n0.342219 0.806791 0.938299 Cl\n",
"nsites": 16,
"nelements": 4,
"elements": [
"V",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-V",
"density": 2.2265560036272074,
"density_atomic": 0.04704833267893996,
"volume": 340.0758132957602,
"volume_molar": 12.799902604615923,
"formula_full": "V2 S4 N6 Cl4",
"formula_reduced": "VS2N3Cl2",
"formula_anonymous": "AB2C2D3",
"energy": -100.74864549,
"energy_per_atom": -6.296790343125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.12664549,
"band_gap": 0.8629999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.950000Z",
"spacegroup": 2
},
{
"id": "mp-1246757",
"created_at": "2022-09-04T14:43:21.454658Z",
"structure_string": "Al4 Pb6 N8\n1.0\n8.185849 0.795462 0.893090\n-5.445811 6.959089 0.000000\n0.576816 0.451386 5.649776\nAl Pb N\n4 6 8\ndirect\n0.479969 0.136368 0.578006 Al\n0.520031 0.656398 0.921994 Al\n0.520031 0.863632 0.421994 Al\n0.479969 0.343602 0.078006 Al\n0.255365 0.876953 0.130397 Pb\n0.744635 0.621589 0.369603 Pb\n0.744635 0.123047 0.869603 Pb\n0.255365 0.378411 0.630397 Pb\n0.000000 0.631542 0.750000 Pb\n0.000000 0.368458 0.250000 Pb\n0.297253 0.895257 0.524908 N\n0.702747 0.598005 0.975092 N\n0.702747 0.104743 0.475092 N\n0.297253 0.401995 0.024908 N\n0.481240 0.164223 0.908555 N\n0.518760 0.682982 0.591445 N\n0.518760 0.835777 0.091445 N\n0.481240 0.317018 0.408555 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"Pb",
"N"
],
"chemical_system": "Al-N-Pb",
"density": 7.134757128407941,
"density_atomic": 0.05285729308541189,
"volume": 340.5395726738006,
"volume_molar": 11.393206894399315,
"formula_full": "Al4 Pb6 N8",
"formula_reduced": "Al2Pb3N4",
"formula_anonymous": "A2B3C4",
"energy": -110.76531915,
"energy_per_atom": -6.1536288416666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.87731915,
"band_gap": 0.7301000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.341000Z",
"spacegroup": 15
},
{
"id": "mp-683897",
"created_at": "2022-09-04T14:39:29.235482Z",
"structure_string": "Pr6 Sn26 Rh8\n1.0\n9.845528 0.000000 0.000000\n0.000000 9.845528 0.000000\n0.000000 0.000000 9.845528\nPr Sn Rh\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Pr\n0.250000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.750000 0.000000 0.500000 Pr\n0.500000 0.250000 0.000000 Pr\n0.500000 0.750000 0.000000 Pr\n0.346598 0.500000 0.807162 Sn\n0.000000 0.846598 0.692838 Sn\n0.307162 0.000000 0.153402 Sn\n0.153402 0.307162 0.000000 Sn\n0.692838 0.000000 0.846598 Sn\n0.000000 0.000000 0.000000 Sn\n0.653402 0.500000 0.807162 Sn\n0.192838 0.653402 0.500000 Sn\n0.807162 0.653402 0.500000 Sn\n0.000000 0.846598 0.307162 Sn\n0.500000 0.807162 0.346598 Sn\n0.346598 0.500000 0.192838 Sn\n0.846598 0.692838 0.000000 Sn\n0.307162 0.000000 0.846598 Sn\n0.500000 0.192838 0.653402 Sn\n0.500000 0.192838 0.346598 Sn\n0.846598 0.307162 0.000000 Sn\n0.653402 0.500000 0.192838 Sn\n0.807162 0.346598 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.192838 0.346598 0.500000 Sn\n0.000000 0.153402 0.307162 Sn\n0.000000 0.153402 0.692838 Sn\n0.500000 0.807162 0.653402 Sn\n0.692838 0.000000 0.153402 Sn\n0.153402 0.692838 0.000000 Sn\n0.750000 0.750000 0.250000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.750000 0.250000 0.750000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.750000 0.750000 Rh\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Rh"
],
"chemical_system": "Pr-Rh-Sn",
"density": 8.27363341951867,
"density_atomic": 0.041912441133517185,
"volume": 954.3705620146326,
"volume_molar": 14.368384654131068,
"formula_full": "Pr6 Sn26 Rh8",
"formula_reduced": "Pr3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -214.7987653,
"energy_per_atom": -5.3699691325000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.7987653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.393000Z",
"spacegroup": 223
}
]
}