GET /third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=1743
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=formation_energy_per_atom&page=1744",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=1742",
    "results": [
        {
            "id": "mp-977207",
            "created_at": "2022-09-04T14:45:16.557732Z",
            "structure_string": "Li4 Mg2\n1.0\n1.546716 -2.678992 0.000000\n1.546716 2.678992 0.000000\n0.000000 0.000000 15.035086\nLi Mg\n4 2\ndirect\n0.666667 0.333333 0.581874 Li\n0.666667 0.333333 0.918126 Li\n0.333333 0.666667 0.081874 Li\n0.333333 0.666667 0.418126 Li\n0.333333 0.666667 0.750000 Mg\n0.666667 0.333333 0.250000 Mg\n",
            "nsites": 6,
            "nelements": 2,
            "elements": [
                "Li",
                "Mg"
            ],
            "chemical_system": "Li-Mg",
            "density": 1.0178334684183987,
            "density_atomic": 0.0481541080931169,
            "volume": 124.59996119952297,
            "volume_molar": 12.505975083901097,
            "formula_full": "Li4 Mg2",
            "formula_reduced": "Li2Mg",
            "formula_anonymous": "AB2",
            "energy": -10.95285959,
            "energy_per_atom": -1.8254765983333332,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -10.95285959,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0025071,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:06.967000Z",
            "spacegroup": 194
        },
        {
            "id": "mp-734039",
            "created_at": "2022-09-04T14:45:16.566280Z",
            "structure_string": "Na16 W8 O48\n1.0\n9.330110 0.000000 0.000000\n0.000000 10.744350 0.000000\n0.000000 0.000000 12.885207\nNa W O\n16 8 48\ndirect\n0.074978 0.380295 0.339858 Na\n0.425022 0.880295 0.660142 Na\n0.574978 0.619705 0.160142 Na\n0.925022 0.119705 0.839858 Na\n0.925022 0.619705 0.660142 Na\n0.574978 0.119705 0.339858 Na\n0.425022 0.380295 0.839858 Na\n0.074978 0.880295 0.160142 Na\n0.788017 0.899379 0.587916 Na\n0.711983 0.399379 0.412084 Na\n0.288017 0.100621 0.912084 Na\n0.211983 0.600621 0.087916 Na\n0.211983 0.100621 0.412084 Na\n0.288017 0.600621 0.587916 Na\n0.711983 0.899379 0.087916 Na\n0.788017 0.399379 0.912084 Na\n0.076012 0.724477 0.434217 W\n0.423988 0.224477 0.565783 W\n0.576012 0.275523 0.065783 W\n0.923988 0.775523 0.934217 W\n0.923988 0.275523 0.565783 W\n0.576012 0.775523 0.434217 W\n0.423988 0.724477 0.934217 W\n0.076012 0.224477 0.065783 W\n0.018066 0.799935 0.314964 O\n0.481934 0.299935 0.685036 O\n0.518066 0.200065 0.185036 O\n0.981934 0.700065 0.814964 O\n0.981934 0.200065 0.685036 O\n0.518066 0.700065 0.314964 O\n0.481934 0.799935 0.814964 O\n0.018066 0.299935 0.185036 O\n0.134462 0.566573 0.413159 O\n0.365538 0.066573 0.586841 O\n0.634462 0.433427 0.086841 O\n0.865538 0.933427 0.913159 O\n0.865538 0.433427 0.586841 O\n0.634462 0.933427 0.413159 O\n0.365538 0.566573 0.913159 O\n0.134462 0.066573 0.086841 O\n0.095986 0.750102 0.576036 O\n0.404014 0.250102 0.423964 O\n0.595986 0.249898 0.923964 O\n0.904014 0.749898 0.076036 O\n0.904014 0.249898 0.423964 O\n0.595986 0.749898 0.576036 O\n0.404014 0.750102 0.076036 O\n0.095986 0.250102 0.923964 O\n0.000737 0.983604 0.452420 O\n0.499263 0.483604 0.547580 O\n0.500737 0.016396 0.047580 O\n0.999263 0.516396 0.952420 O\n0.999263 0.016396 0.547580 O\n0.500737 0.516396 0.452420 O\n0.499263 0.983604 0.952420 O\n0.000737 0.483604 0.047580 O\n0.258494 0.824220 0.409836 O\n0.241506 0.324220 0.590164 O\n0.758494 0.175780 0.090164 O\n0.741506 0.675780 0.909836 O\n0.741506 0.175780 0.590164 O\n0.758494 0.675780 0.409836 O\n0.241506 0.824220 0.909836 O\n0.258494 0.324220 0.090164 O\n0.868225 0.708509 0.487207 O\n0.631775 0.208509 0.512793 O\n0.368225 0.291491 0.012793 O\n0.131775 0.791491 0.987207 O\n0.131775 0.291491 0.512793 O\n0.368225 0.791491 0.487207 O\n0.631775 0.708509 0.987207 O\n0.868225 0.208509 0.012793 O\n",
            "nsites": 72,
            "nelements": 3,
            "elements": [
                "Na",
                "W",
                "O"
            ],
            "chemical_system": "Na-O-W",
            "density": 3.35083543264832,
            "density_atomic": 0.055740926799488076,
            "volume": 1291.6900405872198,
            "volume_molar": 10.803804503758819,
            "formula_full": "Na16 W8 O48",
            "formula_reduced": "Na2WO6",
            "formula_anonymous": "AB2C6",
            "energy": -452.90055152,
            "energy_per_atom": -6.290285437777778,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -409.66855152,
            "band_gap": 0.0,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 8.0001428,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:55.395000Z",
            "spacegroup": 61
        },
        {
            "id": "mp-1187962",
            "created_at": "2022-09-04T14:45:16.570876Z",
            "structure_string": "Yb1 Bi1 Rh2\n1.0\n0.000000 3.340348 3.340348\n3.340348 0.000000 3.340348\n3.340348 3.340348 0.000000\nYb Bi Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Bi\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
            "nsites": 4,
            "nelements": 3,
            "elements": [
                "Yb",
                "Bi",
                "Rh"
            ],
            "chemical_system": "Bi-Rh-Yb",
            "density": 13.09473577965591,
            "density_atomic": 0.05366051701719098,
            "volume": 74.54270331980845,
            "volume_molar": 11.222666300570145,
            "formula_full": "Yb1 Bi1 Rh2",
            "formula_reduced": "YbBiRh2",
            "formula_anonymous": "ABC2",
            "energy": -22.07042059,
            "energy_per_atom": -5.5176051475,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -22.07042059,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.4838477,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:55.111000Z",
            "spacegroup": 225
        },
        {
            "id": "mp-1233638",
            "created_at": "2022-09-04T14:45:16.574488Z",
            "structure_string": "Er2 Mg1 Tl2 W4 O16\n1.0\n4.050564 5.313507 -3.396808\n4.325698 -5.550951 -3.438821\n-0.050711 -0.028957 -7.480292\nEr Mg Tl W O\n2 1 2 4 16\ndirect\n0.265814 0.783786 0.734470 Er\n0.761452 0.199144 0.250691 Er\n0.923458 0.964694 0.876071 Mg\n0.751160 0.261857 0.726493 Tl\n0.222467 0.799884 0.239046 Tl\n0.289300 0.315838 0.700332 W\n0.703437 0.667258 0.316182 W\n0.688107 0.697882 0.805186 W\n0.309222 0.290439 0.205342 W\n0.376836 0.240792 0.945418 O\n0.632063 0.760938 0.049862 O\n0.768257 0.613087 0.573345 O\n0.247630 0.373211 0.429346 O\n0.611757 0.912455 0.634549 O\n0.389585 0.071319 0.358995 O\n0.046563 0.352851 0.884234 O\n0.959271 0.663059 0.103522 O\n0.410773 0.627496 0.534174 O\n0.597302 0.356787 0.471241 O\n0.372651 0.578904 0.968570 O\n0.639479 0.417631 0.029739 O\n0.212686 0.036899 0.795102 O\n0.786770 0.953812 0.185435 O\n0.966176 0.805274 0.697161 O\n0.034452 0.213040 0.306925 O\n",
            "nsites": 25,
            "nelements": 5,
            "elements": [
                "Er",
                "Mg",
                "Tl",
                "W",
                "O"
            ],
            "chemical_system": "Er-Mg-O-Tl-W",
            "density": 8.53964008048081,
            "density_atomic": 0.07309361692576952,
            "volume": 342.0271297477157,
            "volume_molar": 8.23894207631811,
            "formula_full": "Er2 Mg1 Tl2 W4 O16",
            "formula_reduced": "Er2MgTl2(WO4)4",
            "formula_anonymous": "AB2C2D4E16",
            "energy": -208.04602107,
            "energy_per_atom": -8.3218408428,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -179.30202107,
            "band_gap": 1.9495,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 2.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:00.141000Z",
            "spacegroup": 1
        },
        {
            "id": "mp-642",
            "created_at": "2022-09-04T14:45:16.588016Z",
            "structure_string": "Ba2 Cu26\n1.0\n0.000000 5.856728 5.856728\n5.856728 0.000000 5.856728\n5.856728 5.856728 0.000000\nBa Cu\n2 26\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.935386 0.705758 0.294242 Cu\n0.435386 0.205758 0.564614 Cu\n0.205758 0.435386 0.794242 Cu\n0.794242 0.205758 0.435386 Cu\n0.435386 0.564614 0.794242 Cu\n0.205758 0.564614 0.435386 Cu\n0.794242 0.435386 0.564614 Cu\n0.294242 0.935386 0.705758 Cu\n0.705758 0.294242 0.935386 Cu\n0.935386 0.064614 0.705758 Cu\n0.935386 0.294242 0.064614 Cu\n0.705758 0.064614 0.294242 Cu\n0.064614 0.935386 0.294242 Cu\n0.064614 0.705758 0.935386 Cu\n0.294242 0.705758 0.064614 Cu\n0.564614 0.435386 0.205758 Cu\n0.564614 0.794242 0.435386 Cu\n0.435386 0.794242 0.205758 Cu\n0.564614 0.205758 0.794242 Cu\n0.794242 0.564614 0.205758 Cu\n0.205758 0.794242 0.564614 Cu\n0.705758 0.935386 0.064614 Cu\n0.294242 0.064614 0.935386 Cu\n0.064614 0.294242 0.705758 Cu\n",
            "nsites": 28,
            "nelements": 2,
            "elements": [
                "Ba",
                "Cu"
            ],
            "chemical_system": "Ba-Cu",
            "density": 7.963460762835328,
            "density_atomic": 0.06968878151796556,
            "volume": 401.7863333251376,
            "volume_molar": 8.64147805260092,
            "formula_full": "Ba2 Cu26",
            "formula_reduced": "BaCu13",
            "formula_anonymous": "AB13",
            "energy": -110.62791627,
            "energy_per_atom": -3.9509970096428573,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -110.62791627,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0461604,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:59.492000Z",
            "spacegroup": 226
        },
        {
            "id": "mp-1206958",
            "created_at": "2022-09-04T14:45:16.592934Z",
            "structure_string": "Tb2 Ge3 Ir3\n1.0\n2.787192 0.000000 0.000000\n0.000000 2.787192 0.000000\n0.000000 0.000000 21.231697\nTb Ge Ir\n2 3 3\ndirect\n0.500000 0.500000 0.757517 Tb\n0.500000 0.500000 0.242483 Tb\n0.500000 0.500000 0.387345 Ge\n0.500000 0.500000 0.612655 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.118187 Ir\n0.500000 0.500000 0.881813 Ir\n0.500000 0.500000 0.500000 Ir\n",
            "nsites": 8,
            "nelements": 3,
            "elements": [
                "Tb",
                "Ge",
                "Ir"
            ],
            "chemical_system": "Ge-Ir-Tb",
            "density": 11.199536983828748,
            "density_atomic": 0.04850332436826803,
            "volume": 164.93714820986128,
            "volume_molar": 12.415934038409583,
            "formula_full": "Tb2 Ge3 Ir3",
            "formula_reduced": "Tb2(GeIr)3",
            "formula_anonymous": "A2B3C3",
            "energy": -44.23483527,
            "energy_per_atom": -5.52935440875,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -44.23483527,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.039286,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:57.574000Z",
            "spacegroup": 123
        },
        {
            "id": "mp-1208725",
            "created_at": "2022-09-04T14:45:16.597308Z",
            "structure_string": "Sr6 Fe4 Ag4 S4 O10\n1.0\n-4.009532 4.009551 0.000839\n-4.009455 -4.009473 -0.000010\n-2.006198 2.006241 13.839556\nSr Fe Ag S O\n6 4 4 4 10\ndirect\n0.500001 0.999999 0.999997 Sr\n0.000003 0.500003 0.999999 Sr\n0.135208 0.500004 0.729727 Sr\n0.635225 0.000001 0.729728 Sr\n0.364783 0.999996 0.270272 Sr\n0.864791 0.500002 0.270271 Sr\n0.430942 0.499990 0.137740 Fe\n0.069050 0.000002 0.862257 Fe\n0.930959 0.999988 0.137703 Fe\n0.569011 0.500010 0.862311 Fe\n0.500005 0.249986 0.499998 Ag\n0.000001 0.749986 0.499999 Ag\n0.000000 0.250018 0.499998 Ag\n0.500006 0.750016 0.499998 Ag\n0.315427 0.499998 0.369641 S\n0.815430 0.999994 0.369653 S\n0.184578 0.000002 0.630351 S\n0.684583 0.500003 0.630341 S\n0.499973 0.500001 0.000052 O\n0.000022 0.999999 0.999964 O\n0.671935 0.250027 0.155981 O\n0.171929 0.750039 0.155978 O\n0.828062 0.249981 0.844020 O\n0.328071 0.749964 0.844022 O\n0.171930 0.249958 0.155978 O\n0.671933 0.749967 0.155979 O\n0.328076 0.250034 0.844022 O\n0.828066 0.750034 0.844023 O\n",
            "nsites": 28,
            "nelements": 5,
            "elements": [
                "Sr",
                "Fe",
                "Ag",
                "S",
                "O"
            ],
            "chemical_system": "Ag-Fe-O-S-Sr",
            "density": 5.481503238874676,
            "density_atomic": 0.0629271439345056,
            "volume": 444.9590152882565,
            "volume_molar": 9.570020794631688,
            "formula_full": "Sr6 Fe4 Ag4 S4 O10",
            "formula_reduced": "Sr3Fe2Ag2S2O5",
            "formula_anonymous": "A2B2C2D3E5",
            "energy": -175.83610854,
            "energy_per_atom": -6.279861019285714,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -157.93010854,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:54.388000Z",
            "spacegroup": 139
        },
        {
            "id": "mp-723034",
            "created_at": "2022-09-04T14:45:16.602654Z",
            "structure_string": "Na8 Mn4 H32 N16\n1.0\n14.408472 0.000000 0.000000\n0.000000 6.398620 0.000000\n0.000000 3.025955 6.267604\nNa Mn H N\n8 4 32 16\ndirect\n0.558822 0.249357 0.457784 Na\n0.058822 0.750643 0.042216 Na\n0.441178 0.750643 0.542216 Na\n0.941178 0.249357 0.957784 Na\n0.646282 0.783572 0.357350 Na\n0.146282 0.216428 0.142650 Na\n0.353718 0.216428 0.642650 Na\n0.853718 0.783572 0.857350 Na\n0.617383 0.751783 0.830361 Mn\n0.117383 0.248217 0.669639 Mn\n0.382617 0.248217 0.169639 Mn\n0.882617 0.751783 0.330361 Mn\n0.666998 0.384295 0.155433 H\n0.166998 0.615705 0.344567 H\n0.333002 0.615705 0.844567 H\n0.833002 0.384295 0.655433 H\n0.717939 0.599354 0.172611 H\n0.217939 0.400646 0.327389 H\n0.282061 0.400646 0.827389 H\n0.782061 0.599354 0.672611 H\n0.638062 0.388613 0.756683 H\n0.138062 0.611387 0.743317 H\n0.361938 0.611387 0.243317 H\n0.861938 0.388613 0.256683 H\n0.527880 0.415517 0.778355 H\n0.027880 0.584483 0.721645 H\n0.472120 0.584483 0.221645 H\n0.972120 0.415517 0.278355 H\n0.778604 0.152009 0.152529 H\n0.278604 0.847991 0.347471 H\n0.221396 0.847991 0.847471 H\n0.721396 0.152009 0.652529 H\n0.758698 0.001368 0.020951 H\n0.258698 0.998632 0.479049 H\n0.241302 0.998632 0.979049 H\n0.741302 0.001368 0.520951 H\n0.495017 0.951652 0.157955 H\n0.995017 0.048348 0.342045 H\n0.504983 0.048348 0.842045 H\n0.004983 0.951652 0.657955 H\n0.551268 0.185678 0.107834 H\n0.051268 0.814322 0.392166 H\n0.448732 0.814322 0.892166 H\n0.948732 0.185678 0.607834 H\n0.655006 0.553635 0.128036 N\n0.155006 0.446365 0.371964 N\n0.344994 0.446365 0.871964 N\n0.844994 0.553635 0.628036 N\n0.586605 0.512450 0.711479 N\n0.086605 0.487550 0.788521 N\n0.413395 0.487550 0.288521 N\n0.913395 0.512450 0.211479 N\n0.708357 0.992917 0.655594 N\n0.208357 0.007083 0.844406 N\n0.291643 0.007083 0.344406 N\n0.791643 0.992917 0.155594 N\n0.505463 0.072485 0.217648 N\n0.005463 0.927515 0.282352 N\n0.494537 0.927515 0.782352 N\n0.994537 0.072485 0.717648 N\n",
            "nsites": 60,
            "nelements": 4,
            "elements": [
                "Na",
                "Mn",
                "H",
                "N"
            ],
            "chemical_system": "H-Mn-N-Na",
            "density": 1.8967410361470045,
            "density_atomic": 0.10383540359998071,
            "volume": 577.8375960394605,
            "volume_molar": 5.799698899616083,
            "formula_full": "Na8 Mn4 H32 N16",
            "formula_reduced": "Na2Mn(H2N)4",
            "formula_anonymous": "AB2C4D8",
            "energy": -311.25345826,
            "energy_per_atom": -5.187557637666667,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -305.47745826,
            "band_gap": 0.5609999999999999,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 20.0010925,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:59.902000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-1112759",
            "created_at": "2022-09-04T14:45:16.717253Z",
            "structure_string": "Cs2 K1 In1 Cl6\n1.0\n0.000000 5.578127 5.578127\n5.578127 0.000000 5.578127\n5.578127 5.578127 0.000000\nCs K In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 In\n0.771427 0.228574 0.228574 Cl\n0.228574 0.228573 0.771426 Cl\n0.228574 0.771426 0.771426 Cl\n0.228574 0.771426 0.228573 Cl\n0.771427 0.228574 0.771426 Cl\n0.771427 0.771426 0.228573 Cl\n",
            "nsites": 10,
            "nelements": 4,
            "elements": [
                "Cs",
                "K",
                "In",
                "Cl"
            ],
            "chemical_system": "Cl-Cs-In-K",
            "density": 3.025358266445011,
            "density_atomic": 0.028807449604786754,
            "volume": 347.1324305758175,
            "volume_molar": 20.90480359288501,
            "formula_full": "Cs2 K1 In1 Cl6",
            "formula_reduced": "Cs2KInCl6",
            "formula_anonymous": "ABC2D6",
            "energy": -37.18258321,
            "energy_per_atom": -3.7182583209999995,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -33.49858321,
            "band_gap": 3.5784,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 5.53e-05,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:59.975000Z",
            "spacegroup": 225
        },
        {
            "id": "mp-28640",
            "created_at": "2022-09-04T14:45:16.575498Z",
            "structure_string": "K32 Fe16 F80\n1.0\n7.552119 0.000000 0.000000\n0.000000 13.071497 0.000000\n0.000000 0.000000 20.777008\nK Fe F\n32 16 80\ndirect\n0.000000 0.073869 0.250000 K\n0.500000 0.426131 0.750000 K\n0.000000 0.926131 0.750000 K\n0.500000 0.573869 0.250000 K\n0.000000 0.536024 0.250000 K\n0.500000 0.963976 0.750000 K\n0.000000 0.463976 0.750000 K\n0.500000 0.036024 0.250000 K\n0.158691 0.019264 0.416554 K\n0.658691 0.480736 0.583446 K\n0.841309 0.019264 0.083446 K\n0.341309 0.480736 0.916554 K\n0.841309 0.980736 0.583446 K\n0.341309 0.519264 0.416554 K\n0.158691 0.980736 0.916554 K\n0.658691 0.519264 0.083446 K\n0.148952 0.787547 0.162735 K\n0.648952 0.712453 0.837265 K\n0.851048 0.787547 0.337265 K\n0.351048 0.712453 0.662735 K\n0.851048 0.212453 0.837265 K\n0.351048 0.287547 0.162735 K\n0.148952 0.212453 0.662735 K\n0.648952 0.287547 0.337265 K\n0.487624 0.230895 0.993070 K\n0.987624 0.269105 0.006930 K\n0.512376 0.230895 0.506930 K\n0.012376 0.269105 0.493070 K\n0.512376 0.769105 0.006930 K\n0.012376 0.730895 0.993070 K\n0.487624 0.769105 0.493070 K\n0.987624 0.730895 0.506930 K\n0.669525 0.001024 0.422274 Fe\n0.169525 0.498976 0.577726 Fe\n0.330475 0.001024 0.077726 Fe\n0.830475 0.498976 0.922274 Fe\n0.330475 0.998976 0.577726 Fe\n0.830475 0.501024 0.422274 Fe\n0.669525 0.998976 0.922274 Fe\n0.169525 0.501024 0.077726 Fe\n0.336123 0.803290 0.328322 Fe\n0.836123 0.696710 0.671678 Fe\n0.663877 0.803290 0.171678 Fe\n0.163877 0.696710 0.828322 Fe\n0.663877 0.196710 0.671678 Fe\n0.163877 0.303290 0.328322 Fe\n0.336123 0.196710 0.828322 Fe\n0.836123 0.303290 0.171678 Fe\n0.989959 0.197698 0.140220 F\n0.489959 0.302302 0.859780 F\n0.010041 0.197698 0.359780 F\n0.510041 0.302302 0.640220 F\n0.010041 0.802302 0.859780 F\n0.510041 0.697698 0.140220 F\n0.989959 0.802302 0.640220 F\n0.489959 0.697698 0.359780 F\n0.495850 0.904517 0.376895 F\n0.995850 0.595483 0.623105 F\n0.504150 0.904517 0.123105 F\n0.004150 0.595483 0.876895 F\n0.504150 0.095483 0.623105 F\n0.004150 0.404517 0.376895 F\n0.495850 0.095483 0.876895 F\n0.995850 0.404517 0.123105 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.321760 0.250000 F\n0.500000 0.178240 0.750000 F\n0.000000 0.678240 0.750000 F\n0.500000 0.821760 0.250000 F\n0.298959 0.205997 0.277883 F\n0.798959 0.294003 0.722117 F\n0.701041 0.205997 0.222117 F\n0.201041 0.294003 0.777883 F\n0.701041 0.794003 0.722117 F\n0.201041 0.705997 0.277883 F\n0.298959 0.794003 0.777883 F\n0.798959 0.705997 0.222117 F\n0.223654 0.877979 0.039534 F\n0.723654 0.622021 0.960466 F\n0.776346 0.877979 0.460466 F\n0.276346 0.622021 0.539534 F\n0.776346 0.122021 0.960466 F\n0.276346 0.377979 0.039534 F\n0.223654 0.122021 0.539534 F\n0.723654 0.377979 0.460466 F\n0.468063 0.111131 0.111916 F\n0.968063 0.388869 0.888084 F\n0.531937 0.111131 0.388084 F\n0.031937 0.388869 0.611916 F\n0.531937 0.888869 0.888084 F\n0.031937 0.611131 0.111916 F\n0.468063 0.888869 0.611916 F\n0.968063 0.611131 0.388084 F\n0.178216 0.991110 0.151261 F\n0.678216 0.508890 0.848739 F\n0.821784 0.991110 0.348739 F\n0.321784 0.508890 0.651261 F\n0.821784 0.008890 0.848739 F\n0.321784 0.491110 0.151261 F\n0.178216 0.008890 0.651261 F\n0.678216 0.491110 0.348739 F\n0.175473 0.911696 0.529453 F\n0.675473 0.588304 0.470547 F\n0.824527 0.911696 0.970547 F\n0.324527 0.588304 0.029453 F\n0.824527 0.088304 0.470547 F\n0.324527 0.411696 0.529453 F\n0.175473 0.088304 0.029453 F\n0.675473 0.411696 0.970547 F\n0.208177 0.921873 0.296570 F\n0.708177 0.578127 0.703430 F\n0.791823 0.921873 0.203430 F\n0.291823 0.578127 0.796570 F\n0.791823 0.078127 0.703430 F\n0.291823 0.421873 0.296570 F\n0.208177 0.078127 0.796570 F\n0.708177 0.421873 0.203430 F\n0.312910 0.299214 0.403144 F\n0.812910 0.200786 0.596856 F\n0.687090 0.299214 0.096856 F\n0.187090 0.200786 0.903144 F\n0.687090 0.700786 0.596856 F\n0.187090 0.799214 0.403144 F\n0.312910 0.700786 0.903144 F\n0.812910 0.799214 0.096856 F\n",
            "nsites": 128,
            "nelements": 3,
            "elements": [
                "K",
                "Fe",
                "F"
            ],
            "chemical_system": "F-Fe-K",
            "density": 2.9668196772029556,
            "density_atomic": 0.062406928812854374,
            "volume": 2051.054304944982,
            "volume_molar": 9.649795102173941,
            "formula_full": "K32 Fe16 F80",
            "formula_reduced": "K2FeF5",
            "formula_anonymous": "AB2C5",
            "energy": -696.32782177,
            "energy_per_atom": -5.440061107578125,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -623.27182177,
            "band_gap": 3.6824,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 80.0004194,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:37:04.601000Z",
            "spacegroup": 60
        },
        {
            "id": "mp-860957",
            "created_at": "2022-09-04T14:45:16.580498Z",
            "structure_string": "Zr5 Ti7 O24\n1.0\n5.651111 0.000000 0.000000\n0.000000 4.812172 0.000000\n0.000000 0.415922 15.204927\nZr Ti O\n5 7 24\ndirect\n0.813943 0.000000 0.000000 Zr\n0.205409 0.000000 0.500000 Zr\n0.803516 0.988899 0.334063 Zr\n0.803516 0.011101 0.665937 Zr\n0.310537 0.500000 0.000000 Zr\n0.189191 0.011627 0.829727 Ti\n0.189191 0.988373 0.170273 Ti\n0.322569 0.487428 0.329778 Ti\n0.322569 0.512572 0.670222 Ti\n0.686107 0.488626 0.166888 Ti\n0.686107 0.511374 0.833112 Ti\n0.671389 0.500000 0.500000 Ti\n0.888133 0.241819 0.550675 O\n0.113385 0.199813 0.063292 O\n0.894046 0.259625 0.887823 O\n0.882501 0.212705 0.217519 O\n0.110773 0.228911 0.384029 O\n0.122565 0.241414 0.722972 O\n0.609125 0.286531 0.061790 O\n0.383439 0.247278 0.226358 O\n0.395879 0.289031 0.567351 O\n0.390954 0.260849 0.886767 O\n0.591575 0.260542 0.400407 O\n0.615605 0.318452 0.726684 O\n0.383439 0.752722 0.773642 O\n0.609125 0.713469 0.938210 O\n0.390954 0.739151 0.113233 O\n0.395879 0.710969 0.432649 O\n0.615605 0.681548 0.273316 O\n0.591575 0.739458 0.599593 O\n0.113385 0.800187 0.936708 O\n0.122565 0.758586 0.277028 O\n0.882501 0.787295 0.782481 O\n0.894046 0.740375 0.112177 O\n0.888133 0.758181 0.449325 O\n0.110773 0.771089 0.615971 O\n",
            "nsites": 36,
            "nelements": 3,
            "elements": [
                "Zr",
                "Ti",
                "O"
            ],
            "chemical_system": "O-Ti-Zr",
            "density": 4.719458532579457,
            "density_atomic": 0.0870649152682452,
            "volume": 413.4845808909909,
            "volume_molar": 6.916839856153204,
            "formula_full": "Zr5 Ti7 O24",
            "formula_reduced": "Zr5Ti7O24",
            "formula_anonymous": "A5B7C24",
            "energy": -346.06382271,
            "energy_per_atom": -9.612883964166667,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -329.57582271,
            "band_gap": 2.5005000000000006,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0003811,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:57.389000Z",
            "spacegroup": 3
        },
        {
            "id": "mp-1070755",
            "created_at": "2022-09-04T14:45:16.586535Z",
            "structure_string": "Y2 Ga1 Ni2\n1.0\n-2.054278 2.759427 4.173815\n2.054278 -2.759427 4.173815\n2.054278 2.759427 -4.173815\nY Ga Ni\n2 1 2\ndirect\n0.705594 0.205594 0.500000 Y\n0.294406 0.794406 0.500000 Y\n0.000000 0.000000 0.000000 Ga\n0.281828 0.500000 0.781828 Ni\n0.718172 0.500000 0.218172 Ni\n",
            "nsites": 5,
            "nelements": 3,
            "elements": [
                "Y",
                "Ga",
                "Ni"
            ],
            "chemical_system": "Ga-Ni-Y",
            "density": 6.402907641847073,
            "density_atomic": 0.052832199672817284,
            "volume": 94.63925467734315,
            "volume_molar": 11.398618261768977,
            "formula_full": "Y2 Ga1 Ni2",
            "formula_reduced": "Y2GaNi2",
            "formula_anonymous": "AB2C2",
            "energy": -30.31166315,
            "energy_per_atom": -6.06233263,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -30.31166315,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0047714,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:55.575000Z",
            "spacegroup": 71
        }
    ]
}