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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10411",
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"results": [
{
"id": "mp-1223198",
"created_at": "2022-09-04T14:45:57.705759Z",
"structure_string": "La2 Ga6 Co20\n1.0\n0.000000 5.684028 5.827318\n5.632658 0.000000 5.827318\n5.632658 5.684028 0.000000\nLa Ga Co\n2 6 20\ndirect\n0.751742 0.751742 0.748258 La\n0.251742 0.251742 0.248258 La\n0.551834 0.197159 0.448166 Ga\n0.197159 0.551834 0.802841 Ga\n0.943879 0.297980 0.702020 Ga\n0.297980 0.943879 0.056121 Ga\n0.446175 0.801346 0.553825 Ga\n0.801346 0.446175 0.198654 Ga\n0.059683 0.934688 0.702244 Co\n0.934688 0.059683 0.303385 Co\n0.562958 0.435627 0.800893 Co\n0.435627 0.562958 0.200522 Co\n0.799478 0.199107 0.564373 Co\n0.199107 0.799478 0.437042 Co\n0.696615 0.297756 0.065312 Co\n0.297756 0.696615 0.940317 Co\n0.997758 0.997758 0.002242 Co\n0.498885 0.498885 0.501115 Co\n0.447900 0.203314 0.796686 Co\n0.203314 0.447900 0.552100 Co\n0.936025 0.715318 0.063975 Co\n0.715318 0.936025 0.284682 Co\n0.560848 0.798957 0.201043 Co\n0.798957 0.560848 0.439152 Co\n0.061134 0.289470 0.938866 Co\n0.289470 0.061134 0.710530 Co\n0.057050 0.705572 0.294428 Co\n0.705572 0.057050 0.942950 Co\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Ga-La",
"density": 8.343316354919988,
"density_atomic": 0.07503946443706078,
"volume": 373.13699144914546,
"volume_molar": 8.025298161677394,
"formula_full": "La2 Ga6 Co20",
"formula_reduced": "LaGa3Co10",
"formula_anonymous": "AB3C10",
"energy": -175.34709085,
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"updated_at": "2021-11-28T01:37:11.328000Z",
"spacegroup": 42
},
{
"id": "mp-1185792",
"created_at": "2022-09-04T14:45:57.724493Z",
"structure_string": "Mg3 Tl1\n1.0\n-2.247721 2.247721 4.608875\n2.247721 -2.247721 4.608875\n2.247721 2.247721 -4.608875\nMg Tl\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mg-Tl",
"density": 4.943750872249487,
"density_atomic": 0.042945757179683755,
"volume": 93.14074923080574,
"volume_molar": 14.022667558994346,
"formula_full": "Mg3 Tl1",
"formula_reduced": "Mg3Tl",
"formula_anonymous": "AB3",
"energy": -7.26282634,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.742000Z",
"spacegroup": 139
},
{
"id": "mp-530879",
"created_at": "2022-09-04T14:45:57.729620Z",
"structure_string": "Ba12 Ti12 O27\n1.0\n4.009588 5.757594 0.000000\n-4.009588 5.757594 0.000000\n0.000000 0.488133 17.295755\nBa Ti O\n12 12 27\ndirect\n0.877595 0.374419 0.582380 Ba\n0.374419 0.877595 0.582380 Ba\n0.120450 0.626647 0.750901 Ba\n0.873898 0.378885 0.915850 Ba\n0.621115 0.126102 0.084150 Ba\n0.373353 0.879550 0.249099 Ba\n0.122405 0.625581 0.417620 Ba\n0.626647 0.120450 0.750901 Ba\n0.378885 0.873898 0.915850 Ba\n0.126102 0.621115 0.084150 Ba\n0.879550 0.373353 0.249099 Ba\n0.625581 0.122405 0.417620 Ba\n0.615544 0.615544 0.745278 Ti\n0.375301 0.375301 0.917535 Ti\n0.116271 0.116271 0.078126 Ti\n0.873773 0.873773 0.250068 Ti\n0.616029 0.616029 0.412036 Ti\n0.126227 0.126227 0.749932 Ti\n0.384456 0.384456 0.254722 Ti\n0.883729 0.883729 0.921874 Ti\n0.624699 0.624699 0.082465 Ti\n0.126489 0.126489 0.416886 Ti\n0.873511 0.873511 0.583114 Ti\n0.383971 0.383971 0.587964 Ti\n0.120414 0.624332 0.581723 O\n0.878158 0.377275 0.752299 O\n0.620598 0.124013 0.914876 O\n0.379402 0.875987 0.085124 O\n0.753364 0.753364 0.667968 O\n0.502414 0.502414 0.835770 O\n0.002114 0.002114 0.168925 O\n0.753771 0.753771 0.334113 O\n0.253199 0.253199 0.001424 O\n0.500000 0.500000 0.500000 O\n0.498946 0.498946 0.667478 O\n0.000000 0.000000 0.000000 O\n0.624332 0.120414 0.581723 O\n0.375668 0.879586 0.418277 O\n0.377275 0.878158 0.752299 O\n0.124013 0.620598 0.914876 O\n0.875987 0.379402 0.085124 O\n0.622725 0.121842 0.247701 O\n0.246229 0.246229 0.665887 O\n0.997886 0.997886 0.831075 O\n0.497586 0.497586 0.164230 O\n0.246636 0.246636 0.332032 O\n0.746801 0.746801 0.998576 O\n0.000000 0.000000 0.500000 O\n0.121842 0.622725 0.247701 O\n0.879586 0.375668 0.418277 O\n0.501054 0.501054 0.332522 O\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 5.519385498542413,
"density_atomic": 0.06386455185909196,
"volume": 798.5650648974135,
"volume_molar": 9.429551425158351,
"formula_full": "Ba12 Ti12 O27",
"formula_reduced": "Ba4Ti4O9",
"formula_anonymous": "A4B4C9",
"energy": -407.15388088,
"energy_per_atom": -7.983409429019607,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -388.60488088,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:08.222000Z",
"spacegroup": 12
},
{
"id": "mp-1235679",
"created_at": "2022-09-04T14:45:57.741597Z",
"structure_string": "Ba2 Li1 Zn2 S2 O2\n1.0\n4.131793 0.028987 -1.271814\n0.105103 6.843361 0.205315\n-0.278626 0.216061 6.425467\nBa Li Zn S O\n2 1 2 2 2\ndirect\n0.585956 0.217802 0.180136 Ba\n0.429464 0.737217 0.821282 Ba\n0.144203 0.507492 0.306193 Li\n0.136607 0.862961 0.270371 Zn\n0.889148 0.240830 0.783097 Zn\n0.687335 0.716657 0.374082 S\n0.297366 0.242120 0.599607 S\n0.993311 0.432340 0.013152 O\n0.986609 0.980081 0.966896 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Zn",
"S",
"O"
],
"chemical_system": "Ba-Li-O-S-Zn",
"density": 4.716987264821955,
"density_atomic": 0.050272613094010474,
"volume": 179.02391473404967,
"volume_molar": 11.978969043718724,
"formula_full": "Ba2 Li1 Zn2 S2 O2",
"formula_reduced": "Ba2LiZn2(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -41.97860301,
"energy_per_atom": -4.664289223333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -39.59860301,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.565000Z",
"spacegroup": 1
},
{
"id": "mp-1221292",
"created_at": "2022-09-04T14:45:58.639009Z",
"structure_string": "Na2 V1 Cu3 S4\n1.0\n1.935853 7.583850 0.000000\n-1.935853 7.583850 0.000000\n0.000000 2.939513 6.014148\nNa V Cu S\n2 1 3 4\ndirect\n0.493170 0.493170 0.504146 Na\n0.995279 0.995279 0.006708 Na\n0.189377 0.189377 0.471449 V\n0.694842 0.694842 0.978091 Cu\n0.814450 0.814450 0.531429 Cu\n0.312878 0.312878 0.009546 Cu\n0.132983 0.132983 0.201248 S\n0.637460 0.637460 0.694297 S\n0.871579 0.871579 0.797425 S\n0.357235 0.357235 0.305660 S\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"V",
"Cu",
"S"
],
"chemical_system": "Cu-Na-S-V",
"density": 3.910094467384938,
"density_atomic": 0.056628333702976937,
"volume": 176.59004505503052,
"volume_molar": 10.634501081361359,
"formula_full": "Na2 V1 Cu3 S4",
"formula_reduced": "Na2VCu3S4",
"formula_anonymous": "AB2C3D4",
"energy": -48.98377379,
"energy_per_atom": -4.898377379,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:14.299000Z",
"spacegroup": 8
},
{
"id": "mp-1192157",
"created_at": "2022-09-04T14:45:57.735038Z",
"structure_string": "Hf16 Mn8\n1.0\n0.000000 6.001789 6.001789\n6.001789 0.000000 6.001789\n6.001789 6.001789 0.000000\nHf Mn\n16 8\ndirect\n0.125000 0.625000 0.625000 Hf\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.810929 0.810929 0.189071 Hf\n0.189071 0.189071 0.810929 Hf\n0.810929 0.189071 0.810929 Hf\n0.189071 0.810929 0.189071 Hf\n0.189071 0.810929 0.810929 Hf\n0.810929 0.189071 0.189071 Hf\n0.439071 0.439071 0.060929 Hf\n0.060929 0.060929 0.439071 Hf\n0.439071 0.060929 0.439071 Hf\n0.060929 0.439071 0.060929 Hf\n0.060929 0.439071 0.439071 Hf\n0.439071 0.060929 0.060929 Hf\n0.755509 0.414830 0.414830 Mn\n0.414830 0.755509 0.414830 Mn\n0.414830 0.414830 0.755509 Mn\n0.414830 0.414830 0.414830 Mn\n0.494491 0.835170 0.835170 Mn\n0.835170 0.494491 0.835170 Mn\n0.835170 0.835170 0.494491 Mn\n0.835170 0.835170 0.835170 Mn\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"Mn"
],
"chemical_system": "Hf-Mn",
"density": 12.655454208685704,
"density_atomic": 0.055505890730844734,
"volume": 432.38653923020735,
"volume_molar": 10.849552508223212,
"formula_full": "Hf16 Mn8",
"formula_reduced": "Hf2Mn",
"formula_anonymous": "AB2",
"energy": -235.15529937,
"energy_per_atom": -9.79813747375,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:11.839000Z",
"spacegroup": 227
},
{
"id": "mp-754392",
"created_at": "2022-09-04T14:45:57.772370Z",
"structure_string": "Ba1 Eu1 O2\n1.0\n6.351551 -1.876246 0.000000\n6.351551 1.876246 0.000000\n5.797309 0.000000 3.202141\nBa Eu O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Eu\n0.239664 0.239664 0.239664 O\n0.760336 0.760336 0.760336 O\n",
"nsites": 4,
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"elements": [
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"Eu",
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],
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"density": 6.990464260918977,
"density_atomic": 0.05241070182937829,
"volume": 76.32029071127302,
"volume_molar": 11.490288337685168,
"formula_full": "Ba1 Eu1 O2",
"formula_reduced": "BaEuO2",
"formula_anonymous": "ABC2",
"energy": -33.87775095,
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"energy_above_hull": null,
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"energy_uncorrected": -32.50375095,
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"updated_at": "2021-11-28T01:37:12.347000Z",
"spacegroup": 166
},
{
"id": "mp-570902",
"created_at": "2022-09-04T14:45:57.891568Z",
"structure_string": "Pr6 Ru1 Br10\n1.0\n7.744028 0.000000 0.000000\n-2.725678 9.057715 0.000000\n-1.189100 -3.705690 8.992782\nPr Ru Br\n6 1 10\ndirect\n0.132808 0.051259 0.749697 Pr\n0.624095 0.849096 0.808619 Pr\n0.867192 0.948741 0.250303 Pr\n0.026286 0.712509 0.911204 Pr\n0.375905 0.150904 0.191381 Pr\n0.973714 0.287491 0.088796 Pr\n0.000000 0.000000 0.000000 Ru\n0.194191 0.738902 0.650024 Br\n0.639944 0.532404 0.724674 Br\n0.252625 0.082542 0.451220 Br\n0.805809 0.261098 0.349976 Br\n0.553783 0.173651 0.921332 Br\n0.747375 0.917458 0.548780 Br\n0.909602 0.630748 0.168472 Br\n0.360056 0.467596 0.275326 Br\n0.090398 0.369252 0.831528 Br\n0.446217 0.826349 0.078668 Br\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Pr",
"Ru",
"Br"
],
"chemical_system": "Br-Pr-Ru",
"density": 4.595187397240193,
"density_atomic": 0.026950652836925347,
"volume": 630.7824935768583,
"volume_molar": 22.3450645015508,
"formula_full": "Pr6 Ru1 Br10",
"formula_reduced": "Pr6RuBr10",
"formula_anonymous": "AB6C10",
"energy": -86.86819892,
"energy_per_atom": -5.109894054117647,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:13.762000Z",
"spacegroup": 2
},
{
"id": "mp-1100563",
"created_at": "2022-09-04T14:45:57.757317Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.883713 0.000000 0.000000\n0.000000 5.218821 0.000000\n0.000000 2.281771 19.340017\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.868266 0.869625 Li\n0.500000 0.633506 0.626167 Li\n0.500000 0.369103 0.376225 Li\n0.500000 0.127387 0.127426 Li\n0.000000 0.366549 0.868457 Li\n0.000000 0.126427 0.629410 Li\n0.000000 0.881499 0.374922 Li\n0.000000 0.626505 0.127670 Li\n0.000000 0.750256 0.748936 Li\n0.000000 0.997081 0.999633 Mn\n0.500000 0.497866 0.997964 Mn\n0.000000 0.501332 0.500364 Co\n0.000000 0.250640 0.250734 Co\n0.500000 0.251298 0.749365 Co\n0.500000 0.000702 0.501962 Co\n0.500000 0.750128 0.250856 Co\n0.500000 0.156233 0.940948 O\n0.500000 0.990166 0.696650 O\n0.500000 0.676615 0.447191 O\n0.500000 0.435826 0.193472 O\n0.000000 0.658509 0.938430 O\n0.000000 0.418271 0.694404 O\n0.000000 0.171654 0.441371 O\n0.000000 0.938386 0.192161 O\n0.500000 0.512689 0.802358 O\n0.500000 0.328151 0.553878 O\n0.500000 0.064554 0.307350 O\n0.500000 0.836498 0.058095 O\n0.000000 0.082789 0.804261 O\n0.000000 0.826439 0.563151 O\n0.000000 0.563130 0.309167 O\n0.000000 0.341544 0.057397 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.124838855743819,
"density_atomic": 0.10994328022919139,
"volume": 291.0591709951872,
"volume_molar": 5.47749780381852,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.09759201,
"energy_per_atom": -6.4717997503125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:10.625000Z",
"spacegroup": 6
},
{
"id": "mp-1522936",
"created_at": "2022-09-04T14:45:57.762626Z",
"structure_string": "Ca1 Eu1 Zr1 Ga1 O6\n1.0\n0.000000 -4.024682 -4.024682\n4.024682 0.000000 -4.024682\n4.024682 -4.024682 -0.000000\nCa Eu Zr Ga O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ga\n0.757172 0.242828 0.242828 O\n0.242828 0.757172 0.757172 O\n0.757172 0.242828 0.757172 O\n0.242828 0.757172 0.242828 O\n0.757172 0.757172 0.242828 O\n0.242828 0.242828 0.757172 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"Zr",
"Ga",
"O"
],
"chemical_system": "Ca-Eu-Ga-O-Zr",
"density": 5.7181639946087905,
"density_atomic": 0.07669645488739325,
"volume": 130.38412289958032,
"volume_molar": 7.85191540970412,
"formula_full": "Ca1 Eu1 Zr1 Ga1 O6",
"formula_reduced": "CaEuZrGaO6",
"formula_anonymous": "ABCDE6",
"energy": -83.82140721,
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"updated_at": "2021-11-28T01:37:09.763000Z",
"spacegroup": 216
},
{
"id": "mp-1197877",
"created_at": "2022-09-04T14:45:57.770075Z",
"structure_string": "La20 Rh16\n1.0\n-7.646372 0.000000 0.000000\n0.000000 0.000000 -7.724256\n0.000000 -15.427013 0.000000\nLa Rh\n20 16\ndirect\n0.339387 0.835431 0.877961 La\n0.839387 0.664569 0.622039 La\n0.660613 0.164569 0.377961 La\n0.160613 0.335431 0.122039 La\n0.660613 0.164569 0.122039 La\n0.160613 0.335431 0.377961 La\n0.339387 0.835431 0.622039 La\n0.839387 0.664569 0.877961 La\n0.496103 0.317994 0.909454 La\n0.996103 0.182006 0.590546 La\n0.503897 0.682006 0.409454 La\n0.003897 0.817994 0.090546 La\n0.503897 0.682006 0.090546 La\n0.003897 0.817994 0.409454 La\n0.496103 0.317994 0.590546 La\n0.996103 0.182006 0.909454 La\n0.185560 0.475641 0.750000 La\n0.685560 0.024359 0.750000 La\n0.814440 0.524359 0.250000 La\n0.314440 0.975641 0.250000 La\n0.312535 0.029207 0.041159 Rh\n0.812535 0.470793 0.458841 Rh\n0.687465 0.970793 0.541159 Rh\n0.187465 0.529207 0.958841 Rh\n0.687465 0.970793 0.958841 Rh\n0.187465 0.529207 0.541159 Rh\n0.312535 0.029207 0.458841 Rh\n0.812535 0.470793 0.041159 Rh\n0.530168 0.610324 0.750000 Rh\n0.030168 0.889676 0.750000 Rh\n0.469832 0.389676 0.250000 Rh\n0.969832 0.110324 0.250000 Rh\n0.301052 0.138646 0.750000 Rh\n0.801052 0.361354 0.750000 Rh\n0.698948 0.861354 0.250000 Rh\n0.198948 0.638646 0.250000 Rh\n",
"nsites": 36,
"nelements": 2,
"elements": [
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],
"chemical_system": "La-Rh",
"density": 8.063599143167433,
"density_atomic": 0.03951014045276609,
"volume": 911.1584921607044,
"volume_molar": 15.242013040169775,
"formula_full": "La20 Rh16",
"formula_reduced": "La5Rh4",
"formula_anonymous": "A4B5",
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"energy_per_atom": -6.7092121505555555,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.53163742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.398000Z",
"spacegroup": 62
},
{
"id": "mp-2538",
"created_at": "2022-09-04T14:45:57.859309Z",
"structure_string": "Y10 Si6\n1.0\n4.229683 -7.326025 0.000000\n4.229683 7.326025 0.000000\n0.000000 0.000000 6.387596\nY Si\n10 6\ndirect\n0.000000 0.756633 0.750000 Y\n0.000000 0.243367 0.250000 Y\n0.756633 0.756633 0.250000 Y\n0.756633 0.000000 0.750000 Y\n0.243367 0.243367 0.750000 Y\n0.243367 0.000000 0.250000 Y\n0.333333 0.666667 0.500000 Y\n0.666667 0.333333 0.000000 Y\n0.666667 0.333333 0.500000 Y\n0.333333 0.666667 0.000000 Y\n0.394389 0.000000 0.750000 Si\n0.394389 0.394389 0.250000 Si\n0.000000 0.605611 0.250000 Si\n0.000000 0.394389 0.750000 Si\n0.605611 0.605611 0.750000 Si\n0.605611 0.000000 0.250000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Si-Y",
"density": 4.436241539992209,
"density_atomic": 0.0404181406301885,
"volume": 395.8618518945309,
"volume_molar": 14.89959871014461,
"formula_full": "Y10 Si6",
"formula_reduced": "Y5Si3",
"formula_anonymous": "A3B5",
"energy": -108.31161279,
"energy_per_atom": -6.769475799375,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0016977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.341000Z",
"spacegroup": 193
}
]
}