GET /third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=107
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_gap_direct&page=108",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=106",
    "results": [
        {
            "id": "mp-1232223",
            "created_at": "2022-09-04T14:39:20.074407Z",
            "structure_string": "Ce8 Mg4 S16\n1.0\n14.066185 0.000000 0.000000\n0.000000 8.341075 0.000000\n0.000000 0.000000 6.641341\nCe Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Ce\n0.500000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.230690 0.750000 0.998575 Ce\n0.769310 0.250000 0.001425 Ce\n0.269310 0.250000 0.498575 Ce\n0.730690 0.750000 0.501425 Ce\n0.092730 0.250000 0.922488 Mg\n0.907270 0.750000 0.077512 Mg\n0.407270 0.750000 0.422488 Mg\n0.592730 0.250000 0.577512 Mg\n0.166790 0.018521 0.749184 S\n0.833210 0.981479 0.250816 S\n0.333210 0.981479 0.249184 S\n0.666790 0.018521 0.750816 S\n0.666790 0.481479 0.750816 S\n0.333210 0.518521 0.249184 S\n0.833210 0.518521 0.250816 S\n0.166790 0.481479 0.749184 S\n0.065436 0.750000 0.243046 S\n0.934564 0.250000 0.756954 S\n0.434564 0.250000 0.743046 S\n0.565436 0.750000 0.256954 S\n0.092539 0.250000 0.286967 S\n0.907461 0.750000 0.713033 S\n0.407461 0.750000 0.786967 S\n0.592539 0.250000 0.213033 S\n",
            "nsites": 28,
            "nelements": 3,
            "elements": [
                "Ce",
                "Mg",
                "S"
            ],
            "chemical_system": "Ce-Mg-S",
            "density": 3.689259460243028,
            "density_atomic": 0.03593386239783561,
            "volume": 779.2093065310595,
            "volume_molar": 16.758957590828672,
            "formula_full": "Ce8 Mg4 S16",
            "formula_reduced": "Ce2MgS4",
            "formula_anonymous": "AB2C4",
            "energy": -178.1203826,
            "energy_per_atom": -6.361442235714286,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -170.0723826,
            "band_gap": 0.1395999999999997,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 8.0000022,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:34.323000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-572159",
            "created_at": "2022-09-04T14:39:20.081309Z",
            "structure_string": "K2 Fe2 C12 N6 O6\n1.0\n12.636628 -3.600754 0.000000\n12.636628 3.600754 0.000000\n11.610609 0.000000 6.151713\nK Fe C N O\n2 2 12 6 6\ndirect\n0.333008 0.333008 0.333008 K\n0.666992 0.666992 0.666992 K\n0.094624 0.094624 0.094624 Fe\n0.905376 0.905376 0.905376 Fe\n0.152444 0.723002 0.934990 C\n0.658594 0.098076 0.886209 C\n0.723002 0.934990 0.152444 C\n0.113791 0.341406 0.901924 C\n0.886209 0.658594 0.098076 C\n0.847556 0.276998 0.065010 C\n0.341406 0.901924 0.113791 C\n0.901924 0.113791 0.341406 C\n0.098076 0.886209 0.658594 C\n0.934990 0.152444 0.723002 C\n0.276998 0.065010 0.847556 C\n0.065010 0.847556 0.276998 C\n0.301125 0.612184 0.953816 N\n0.387816 0.046184 0.698875 N\n0.953816 0.301125 0.612184 N\n0.612184 0.953816 0.301125 N\n0.698875 0.387816 0.046184 N\n0.046184 0.698875 0.387816 N\n0.499636 0.223746 0.877666 O\n0.122334 0.500364 0.776254 O\n0.500364 0.776254 0.122334 O\n0.776254 0.122334 0.500364 O\n0.223746 0.877666 0.499636 O\n0.877666 0.499636 0.223746 O\n",
            "nsites": 28,
            "nelements": 5,
            "elements": [
                "K",
                "Fe",
                "C",
                "N",
                "O"
            ],
            "chemical_system": "C-Fe-K-N-O",
            "density": 1.5247726682646094,
            "density_atomic": 0.050015811229257544,
            "volume": 559.8229702134863,
            "volume_molar": 12.04047402609608,
            "formula_full": "K2 Fe2 C12 N6 O6",
            "formula_reduced": "KFeC6(NO)3",
            "formula_anonymous": "ABC3D3E6",
            "energy": -218.8918008,
            "energy_per_atom": -7.817564314285714,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -208.0918008,
            "band_gap": 4.4461,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0006455,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:34.953000Z",
            "spacegroup": 148
        },
        {
            "id": "mp-1224246",
            "created_at": "2022-09-04T14:39:20.108713Z",
            "structure_string": "In2 Cu1 Ag1 Te4\n1.0\n6.452319 0.000000 0.000000\n0.000000 6.452319 0.000000\n3.226160 3.226160 6.367467\nIn Cu Ag Te\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Ag\n0.357591 0.889169 0.760916 Te\n0.881493 0.349915 0.760916 Te\n0.110831 0.118507 0.239084 Te\n0.650085 0.642409 0.239084 Te\n",
            "nsites": 8,
            "nelements": 4,
            "elements": [
                "In",
                "Cu",
                "Ag",
                "Te"
            ],
            "chemical_system": "Ag-Cu-In-Te",
            "density": 5.709310701120068,
            "density_atomic": 0.030178081213083165,
            "volume": 265.0930635222674,
            "volume_molar": 19.955346787883947,
            "formula_full": "In2 Cu1 Ag1 Te4",
            "formula_reduced": "In2CuAgTe4",
            "formula_anonymous": "ABC2D4",
            "energy": -28.88074898,
            "energy_per_atom": -3.6100936225,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -27.19274898,
            "band_gap": 0.0194999999999998,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 2.2e-06,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:28.970000Z",
            "spacegroup": 82
        },
        {
            "id": "mp-1185315",
            "created_at": "2022-09-04T14:39:20.109423Z",
            "structure_string": "Li12 La12 Mo8 O48\n1.0\n-6.374515 6.374515 6.374515\n6.374515 -6.374515 6.374515\n6.374515 6.374515 -6.374515\nLi La Mo O\n12 12 8 48\ndirect\n0.750000 0.375000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.750000 0.875000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.250000 0.125000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.250000 0.375000 0.125000 La\n0.375000 0.125000 0.250000 La\n0.375000 0.750000 0.125000 La\n0.875000 0.750000 0.625000 La\n0.125000 0.375000 0.750000 La\n0.750000 0.125000 0.375000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.625000 0.250000 La\n0.125000 0.250000 0.375000 La\n0.625000 0.250000 0.875000 La\n0.750000 0.625000 0.875000 La\n0.625000 0.875000 0.750000 La\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.193510 0.580122 0.170878 O\n0.329122 0.919878 0.306490 O\n0.693510 0.522631 0.613388 O\n0.886612 0.977369 0.806490 O\n0.613388 0.693510 0.522631 O\n0.977369 0.806490 0.886612 O\n0.022631 0.329122 0.909243 O\n0.590757 0.170878 0.477369 O\n0.193510 0.113388 0.022631 O\n0.477369 0.386612 0.306490 O\n0.113388 0.590757 0.919878 O\n0.580122 0.909243 0.386612 O\n0.329122 0.909243 0.022631 O\n0.477369 0.590757 0.170878 O\n0.919878 0.113388 0.590757 O\n0.909243 0.386612 0.580122 O\n0.306490 0.329122 0.919878 O\n0.580122 0.170878 0.193510 O\n0.829122 0.806490 0.419878 O\n0.080122 0.693510 0.670878 O\n0.829122 0.522631 0.409243 O\n0.090757 0.977369 0.670878 O\n0.386612 0.580122 0.909243 O\n0.590757 0.919878 0.113388 O\n0.613388 0.419878 0.090757 O\n0.409243 0.080122 0.886612 O\n0.170878 0.477369 0.590757 O\n0.909243 0.022631 0.329122 O\n0.919878 0.306490 0.329122 O\n0.170878 0.193510 0.580122 O\n0.693510 0.670878 0.080122 O\n0.419878 0.829122 0.806490 O\n0.080122 0.886612 0.409243 O\n0.090757 0.613388 0.419878 O\n0.522631 0.409243 0.829122 O\n0.670878 0.090757 0.977369 O\n0.886612 0.409243 0.080122 O\n0.419878 0.090757 0.613388 O\n0.522631 0.613388 0.693510 O\n0.806490 0.886612 0.977369 O\n0.977369 0.670878 0.090757 O\n0.409243 0.829122 0.522631 O\n0.386612 0.306490 0.477369 O\n0.022631 0.193510 0.113388 O\n0.113388 0.022631 0.193510 O\n0.306490 0.477369 0.386612 O\n0.670878 0.080122 0.693510 O\n0.806490 0.419878 0.829122 O\n",
            "nsites": 80,
            "nelements": 4,
            "elements": [
                "Li",
                "La",
                "Mo",
                "O"
            ],
            "chemical_system": "La-Li-Mo-O",
            "density": 5.265853947480374,
            "density_atomic": 0.07721266696117739,
            "volume": 1036.099427056756,
            "volume_molar": 7.79942073886392,
            "formula_full": "Li12 La12 Mo8 O48",
            "formula_reduced": "Li3La3(MoO6)2",
            "formula_anonymous": "A2B3C3D12",
            "energy": -638.4754477,
            "energy_per_atom": -7.98094309625,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -579.8834477,
            "band_gap": 2.8495,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0187419,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:27.624000Z",
            "spacegroup": 230
        },
        {
            "id": "mp-1208219",
            "created_at": "2022-09-04T14:39:20.138614Z",
            "structure_string": "Tl12 Sn4 I20\n1.0\n9.111412 0.000000 0.000000\n0.000000 9.877005 0.000000\n0.000000 0.000000 16.501275\nTl Sn I\n12 4 20\ndirect\n0.438593 0.411577 0.213472 Tl\n0.061407 0.588423 0.713472 Tl\n0.561407 0.911577 0.286528 Tl\n0.938593 0.088423 0.786528 Tl\n0.725050 0.292875 0.052835 Tl\n0.774950 0.707125 0.552835 Tl\n0.274950 0.792875 0.447165 Tl\n0.225050 0.207125 0.947165 Tl\n0.084899 0.668757 0.024813 Tl\n0.415101 0.331243 0.524813 Tl\n0.915101 0.168757 0.475187 Tl\n0.584899 0.831243 0.975187 Tl\n0.077284 0.058849 0.202088 Sn\n0.422716 0.941151 0.702088 Sn\n0.922716 0.558849 0.297912 Sn\n0.577284 0.441151 0.797912 Sn\n0.398061 0.052489 0.109973 I\n0.101939 0.947511 0.609973 I\n0.601939 0.552489 0.390027 I\n0.898061 0.447511 0.890027 I\n0.075635 0.495599 0.477217 I\n0.424365 0.504401 0.977217 I\n0.924365 0.995599 0.022783 I\n0.575635 0.004401 0.522783 I\n0.262437 0.150683 0.349674 I\n0.237563 0.849317 0.849674 I\n0.737563 0.650683 0.150326 I\n0.762437 0.349317 0.650326 I\n0.085884 0.347954 0.134010 I\n0.414116 0.652046 0.634010 I\n0.914116 0.847954 0.365990 I\n0.585884 0.152046 0.865990 I\n0.224601 0.704155 0.225942 I\n0.275399 0.295845 0.725942 I\n0.775399 0.204155 0.274058 I\n0.724601 0.795845 0.774058 I\n",
            "nsites": 36,
            "nelements": 3,
            "elements": [
                "Tl",
                "Sn",
                "I"
            ],
            "chemical_system": "I-Sn-Tl",
            "density": 6.111570695118206,
            "density_atomic": 0.02424231221026959,
            "volume": 1485.0068627013884,
            "volume_molar": 24.841445435427094,
            "formula_full": "Tl12 Sn4 I20",
            "formula_reduced": "Tl3SnI5",
            "formula_anonymous": "AB3C5",
            "energy": -104.23118342,
            "energy_per_atom": -2.8953106505555555,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -96.65118342,
            "band_gap": 2.439,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.015873,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:24.050000Z",
            "spacegroup": 19
        },
        {
            "id": "mp-693463",
            "created_at": "2022-09-04T14:39:20.167184Z",
            "structure_string": "Na2 Ca6 Sc2 Zn6 Si16 O48\n1.0\n18.130989 0.000000 0.000000\n0.000000 5.337458 0.000000\n0.000000 2.569765 9.587607\nNa Ca Sc Zn Si O\n2 6 2 6 16 48\ndirect\n0.528026 0.500000 0.750000 Na\n0.471974 0.500000 0.250000 Na\n0.274905 0.000000 0.250000 Ca\n0.023637 0.500000 0.750000 Ca\n0.776059 0.000000 0.250000 Ca\n0.223941 0.000000 0.750000 Ca\n0.976363 0.500000 0.250000 Ca\n0.725095 0.000000 0.750000 Ca\n0.573607 0.000000 0.250000 Sc\n0.426393 0.000000 0.750000 Sc\n0.325701 0.500000 0.750000 Zn\n0.077881 0.000000 0.250000 Zn\n0.173359 0.500000 0.250000 Zn\n0.826641 0.500000 0.750000 Zn\n0.922119 0.000000 0.750000 Zn\n0.674299 0.500000 0.250000 Zn\n0.170308 0.696613 0.536317 Si\n0.170308 0.303387 0.963683 Si\n0.921866 0.197411 0.035391 Si\n0.329195 0.699758 0.037570 Si\n0.921866 0.802589 0.464609 Si\n0.670805 0.699758 0.537570 Si\n0.329195 0.300242 0.462430 Si\n0.078134 0.197411 0.535391 Si\n0.670805 0.300242 0.962430 Si\n0.419970 0.201280 0.036452 Si\n0.078134 0.802589 0.964609 Si\n0.829692 0.696613 0.036317 Si\n0.419970 0.798720 0.463548 Si\n0.829692 0.303387 0.463683 Si\n0.580030 0.201280 0.536452 Si\n0.580030 0.798720 0.963548 Si\n0.366262 0.405671 0.096295 O\n0.115770 0.902358 0.598091 O\n0.247292 0.710282 0.615017 O\n0.867347 0.401684 0.098134 O\n0.169943 0.779364 0.367111 O\n0.169943 0.220636 0.132889 O\n0.999513 0.213166 0.111638 O\n0.619101 0.909317 0.598911 O\n0.366262 0.594329 0.403705 O\n0.247292 0.289718 0.884983 O\n0.920070 0.279135 0.866365 O\n0.250915 0.711931 0.111569 O\n0.132653 0.401684 0.598134 O\n0.331581 0.784636 0.867413 O\n0.920070 0.720865 0.633635 O\n0.749085 0.711931 0.611569 O\n0.115770 0.097642 0.901909 O\n0.999513 0.786834 0.388362 O\n0.331581 0.215364 0.632587 O\n0.668419 0.784636 0.367413 O\n0.000487 0.213166 0.611638 O\n0.884230 0.902358 0.098091 O\n0.250915 0.288069 0.388431 O\n0.079930 0.279135 0.366365 O\n0.668419 0.215364 0.132587 O\n0.498702 0.201865 0.111238 O\n0.867347 0.598316 0.401866 O\n0.749085 0.288069 0.888431 O\n0.079930 0.720865 0.133635 O\n0.417303 0.277118 0.867409 O\n0.752708 0.710282 0.115017 O\n0.633738 0.405671 0.596295 O\n0.000487 0.786834 0.888362 O\n0.830057 0.779364 0.867111 O\n0.417303 0.722882 0.632591 O\n0.619101 0.090683 0.901089 O\n0.498702 0.798135 0.388762 O\n0.830057 0.220636 0.632889 O\n0.501298 0.201865 0.611238 O\n0.380899 0.909317 0.098911 O\n0.132653 0.598316 0.901866 O\n0.752708 0.289718 0.384983 O\n0.582697 0.277118 0.367409 O\n0.582697 0.722882 0.132591 O\n0.884230 0.097642 0.401909 O\n0.501298 0.798135 0.888762 O\n0.633738 0.594329 0.903705 O\n0.380899 0.090683 0.401089 O\n",
            "nsites": 80,
            "nelements": 6,
            "elements": [
                "Na",
                "Ca",
                "Sc",
                "Zn",
                "Si",
                "O"
            ],
            "chemical_system": "Ca-Na-O-Sc-Si-Zn",
            "density": 3.5546390989546155,
            "density_atomic": 0.08622313276764804,
            "volume": 927.8252532946352,
            "volume_molar": 6.984367845028684,
            "formula_full": "Na2 Ca6 Sc2 Zn6 Si16 O48",
            "formula_reduced": "NaCa3ScZn3(SiO3)8",
            "formula_anonymous": "ABC3D3E8F24",
            "energy": -607.53995223,
            "energy_per_atom": -7.5942494028750005,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -574.56395223,
            "band_gap": 4.2163,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0144862,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:24.158000Z",
            "spacegroup": 13
        },
        {
            "id": "mp-725076",
            "created_at": "2022-09-04T14:39:05.943151Z",
            "structure_string": "K1 Mn1 H5 S2 O10\n1.0\n6.257170 0.000000 0.000000\n2.183895 6.354889 0.000000\n1.135872 0.371367 6.872070\nK Mn H S O\n1 1 5 2 10\ndirect\n0.600184 0.815845 0.924800 K\n0.976423 0.150438 0.215876 Mn\n0.747742 0.186718 0.688676 H\n0.610616 0.743263 0.504347 H\n0.308573 0.125939 0.434588 H\n0.347090 0.280190 0.257341 H\n0.318162 0.724518 0.283035 H\n0.924585 0.794015 0.324817 S\n0.027849 0.273648 0.757673 S\n0.304808 0.151731 0.289952 O\n0.222997 0.089244 0.682525 O\n0.717192 0.236187 0.426312 O\n0.131152 0.842264 0.154444 O\n0.773153 0.409973 0.322888 O\n0.341944 0.645245 0.415886 O\n0.055356 0.308072 0.965627 O\n0.104374 0.688759 0.496168 O\n0.719836 0.800689 0.547037 O\n0.801965 0.181261 0.818007 O\n",
            "nsites": 19,
            "nelements": 5,
            "elements": [
                "K",
                "Mn",
                "H",
                "S",
                "O"
            ],
            "chemical_system": "H-K-Mn-O-S",
            "density": 1.9640250008532656,
            "density_atomic": 0.06953126052080605,
            "volume": 273.25838561943766,
            "volume_molar": 8.66105506342428,
            "formula_full": "K1 Mn1 H5 S2 O10",
            "formula_reduced": "KMnH5(SO5)2",
            "formula_anonymous": "ABC2D5E10",
            "energy": -107.72882056,
            "energy_per_atom": -5.669937924210527,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -99.19082056,
            "band_gap": 0.7805,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 2.9998984,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:30.984000Z",
            "spacegroup": 1
        },
        {
            "id": "mp-708066",
            "created_at": "2022-09-04T14:39:20.400130Z",
            "structure_string": "Sb24 H12 C4 Cl52 O40\n1.0\n14.980615 0.000000 0.000000\n0.000000 13.778165 0.000000\n0.000000 11.829752 14.100260\nSb H C Cl O\n24 12 4 52 40\ndirect\n0.844594 0.990127 0.910431 Sb\n0.655406 0.990127 0.410431 Sb\n0.155406 0.009873 0.089569 Sb\n0.344594 0.009873 0.589569 Sb\n0.957117 0.735846 0.102559 Sb\n0.542883 0.735846 0.602559 Sb\n0.042883 0.264154 0.897441 Sb\n0.457117 0.264154 0.397441 Sb\n0.769663 0.223665 0.940834 Sb\n0.730337 0.223665 0.440834 Sb\n0.230337 0.776335 0.059166 Sb\n0.269663 0.776335 0.559166 Sb\n0.908745 0.009678 0.102818 Sb\n0.591255 0.009678 0.602818 Sb\n0.091255 0.990322 0.897182 Sb\n0.408745 0.990322 0.397182 Sb\n0.981707 0.747495 0.300698 Sb\n0.518293 0.747495 0.800698 Sb\n0.018293 0.252505 0.699302 Sb\n0.481707 0.252505 0.199302 Sb\n0.157015 0.640300 0.270166 Sb\n0.342985 0.640300 0.770166 Sb\n0.842985 0.359700 0.729834 Sb\n0.657015 0.359700 0.229834 Sb\n0.886964 0.760445 0.951810 H\n0.613036 0.760445 0.451810 H\n0.113036 0.239555 0.048190 H\n0.386964 0.239555 0.548190 H\n0.822870 0.658763 0.779742 H\n0.677130 0.658763 0.279742 H\n0.177130 0.341237 0.220258 H\n0.322870 0.341237 0.720258 H\n0.793480 0.800253 0.762732 H\n0.706520 0.800253 0.262732 H\n0.206520 0.199747 0.237268 H\n0.293480 0.199747 0.737268 H\n0.845174 0.731211 0.783145 C\n0.654826 0.731211 0.283145 C\n0.154826 0.268789 0.216855 C\n0.345174 0.268789 0.716855 C\n0.799317 0.014791 0.777940 Cl\n0.700683 0.014791 0.277940 Cl\n0.200683 0.985209 0.222060 Cl\n0.299317 0.985209 0.722060 Cl\n0.706565 0.907438 0.985632 Cl\n0.793435 0.907438 0.485632 Cl\n0.293435 0.092562 0.014368 Cl\n0.206565 0.092562 0.514368 Cl\n0.000030 0.556563 0.123174 Cl\n0.499970 0.556563 0.623174 Cl\n0.999970 0.443437 0.876826 Cl\n0.500030 0.443437 0.376826 Cl\n0.824414 0.641113 0.186898 Cl\n0.675586 0.641113 0.686898 Cl\n0.175586 0.358887 0.813102 Cl\n0.324414 0.358887 0.313102 Cl\n0.758616 0.324270 0.004595 Cl\n0.741384 0.324270 0.504595 Cl\n0.241384 0.675730 0.995405 Cl\n0.258616 0.675730 0.495405 Cl\n0.619088 0.217008 0.916088 Cl\n0.880912 0.217008 0.416088 Cl\n0.380912 0.782992 0.083912 Cl\n0.119088 0.782992 0.583912 Cl\n0.917193 0.109743 0.168092 Cl\n0.582807 0.109743 0.668092 Cl\n0.082807 0.890257 0.831908 Cl\n0.417193 0.890257 0.331908 Cl\n0.982880 0.824031 0.382473 Cl\n0.517120 0.824031 0.882473 Cl\n0.017120 0.175969 0.617527 Cl\n0.482880 0.175969 0.117527 Cl\n0.907558 0.558523 0.411556 Cl\n0.592442 0.558523 0.911556 Cl\n0.092442 0.441477 0.588444 Cl\n0.407558 0.441477 0.088444 Cl\n0.298935 0.622891 0.329671 Cl\n0.201065 0.622891 0.829671 Cl\n0.701065 0.377109 0.670329 Cl\n0.798935 0.377109 0.170329 Cl\n0.113414 0.429006 0.382175 Cl\n0.386586 0.429006 0.882175 Cl\n0.886586 0.570994 0.617825 Cl\n0.613414 0.570994 0.117825 Cl\n0.871302 0.646619 0.905854 Cl\n0.628698 0.646619 0.405854 Cl\n0.128698 0.353381 0.094146 Cl\n0.371302 0.353381 0.594146 Cl\n0.938466 0.809423 0.708535 Cl\n0.561534 0.809423 0.208535 Cl\n0.061534 0.190577 0.291465 Cl\n0.438466 0.190577 0.791465 Cl\n0.895719 0.808725 0.974434 O\n0.604281 0.808725 0.474434 O\n0.104281 0.191275 0.025566 O\n0.395719 0.191275 0.525566 O\n0.810961 0.383768 0.820947 O\n0.689039 0.383768 0.320947 O\n0.189039 0.616232 0.179053 O\n0.310961 0.616232 0.679053 O\n0.782548 0.051143 0.061547 O\n0.717452 0.051143 0.561547 O\n0.217452 0.948857 0.938453 O\n0.282548 0.948857 0.438453 O\n0.876431 0.839845 0.221573 O\n0.623569 0.839845 0.721573 O\n0.123569 0.160155 0.778427 O\n0.376431 0.160155 0.278427 O\n0.108596 0.704600 0.331404 O\n0.391404 0.704600 0.831404 O\n0.891404 0.295400 0.668596 O\n0.608596 0.295400 0.168596 O\n0.909145 0.920554 0.038777 O\n0.590855 0.920554 0.538777 O\n0.090855 0.079446 0.961223 O\n0.409145 0.079446 0.461223 O\n0.809008 0.166515 0.861211 O\n0.690992 0.166515 0.361211 O\n0.190992 0.833485 0.138789 O\n0.309008 0.833485 0.638789 O\n0.070577 0.824248 0.028805 O\n0.429423 0.824248 0.528805 O\n0.929423 0.175752 0.971195 O\n0.570577 0.175752 0.471195 O\n0.966181 0.061316 0.849682 O\n0.533819 0.061316 0.349682 O\n0.033819 0.938684 0.150318 O\n0.466181 0.938684 0.650318 O\n0.018433 0.692070 0.218969 O\n0.481567 0.692070 0.718969 O\n0.981567 0.307930 0.781031 O\n0.518433 0.307930 0.281031 O\n",
            "nsites": 132,
            "nelements": 5,
            "elements": [
                "Sb",
                "H",
                "C",
                "Cl",
                "O"
            ],
            "chemical_system": "C-Cl-H-O-Sb",
            "density": 3.118627005122769,
            "density_atomic": 0.045355064216946246,
            "volume": 2910.369597727968,
            "volume_molar": 13.277769228138181,
            "formula_full": "Sb24 H12 C4 Cl52 O40",
            "formula_reduced": "Sb6H3CCl13O10",
            "formula_anonymous": "AB3C6D10E13",
            "energy": -645.5665563800001,
            "energy_per_atom": -4.890655730151516,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -586.15855638,
            "band_gap": 1.4889,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0003337,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:41.634000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-17470",
            "created_at": "2022-09-04T14:39:20.580813Z",
            "structure_string": "Ba12 Sn8 As16\n1.0\n20.155522 0.000000 0.000000\n0.000000 8.066997 0.000000\n0.000000 3.095579 7.572761\nBa Sn As\n12 8 16\ndirect\n0.317046 0.009350 0.786909 Ba\n0.817046 0.490650 0.213091 Ba\n0.682954 0.990650 0.213091 Ba\n0.182954 0.509350 0.786909 Ba\n0.439288 0.994907 0.261675 Ba\n0.939288 0.505093 0.738325 Ba\n0.560712 0.005093 0.738325 Ba\n0.060712 0.494907 0.261675 Ba\n0.436801 0.511195 0.742593 Ba\n0.936801 0.988805 0.257407 Ba\n0.563199 0.488805 0.257407 Ba\n0.063199 0.011195 0.742593 Ba\n0.623297 0.525719 0.789943 Sn\n0.123297 0.974281 0.210057 Sn\n0.376703 0.474281 0.210057 Sn\n0.876703 0.025719 0.789943 Sn\n0.741905 0.400659 0.683381 Sn\n0.758095 0.900659 0.683381 Sn\n0.258095 0.599341 0.316619 Sn\n0.241905 0.099341 0.316619 Sn\n0.435797 0.253853 0.498151 As\n0.935797 0.246147 0.501849 As\n0.564203 0.746147 0.501849 As\n0.064203 0.753853 0.498151 As\n0.445181 0.750589 0.001016 As\n0.945181 0.749411 0.998984 As\n0.554819 0.249411 0.998984 As\n0.054819 0.250589 0.001016 As\n0.182875 0.784117 0.035378 As\n0.682875 0.715883 0.964622 As\n0.817125 0.215883 0.964622 As\n0.317125 0.284117 0.035378 As\n0.800934 0.715456 0.487658 As\n0.699066 0.215456 0.487658 As\n0.199066 0.284544 0.512342 As\n0.300934 0.784544 0.512342 As\n",
            "nsites": 36,
            "nelements": 3,
            "elements": [
                "Ba",
                "Sn",
                "As"
            ],
            "chemical_system": "As-Ba-Sn",
            "density": 5.119824807964176,
            "density_atomic": 0.0292376393403597,
            "volume": 1231.2895573038115,
            "volume_molar": 20.59721952889344,
            "formula_full": "Ba12 Sn8 As16",
            "formula_reduced": "Ba3(SnAs2)2",
            "formula_anonymous": "A2B3C4",
            "energy": -159.21130382,
            "energy_per_atom": -4.4225362172222225,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -159.21130382,
            "band_gap": 0.6244999999999998,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 8.56e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:35.707000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-504576",
            "created_at": "2022-09-04T14:39:20.431694Z",
            "structure_string": "Os4 O4 F20\n1.0\n5.237895 0.000000 0.000000\n0.000000 8.921271 0.000000\n0.000000 0.000000 9.694599\nOs O F\n4 4 20\ndirect\n0.926323 0.750000 0.115474 Os\n0.426323 0.250000 0.384526 Os\n0.073677 0.250000 0.884526 Os\n0.573677 0.750000 0.615474 Os\n0.189958 0.750000 0.014217 O\n0.689958 0.250000 0.485783 O\n0.810042 0.250000 0.985783 O\n0.310042 0.750000 0.514217 O\n0.625048 0.750000 0.225770 F\n0.125048 0.250000 0.274230 F\n0.374952 0.250000 0.774230 F\n0.874952 0.750000 0.725770 F\n0.755624 0.899127 0.013294 F\n0.255624 0.100873 0.486706 F\n0.244376 0.399127 0.986706 F\n0.744376 0.600873 0.513294 F\n0.244376 0.100873 0.986706 F\n0.744376 0.899127 0.513294 F\n0.755624 0.600873 0.013294 F\n0.255624 0.399127 0.486706 F\n0.043656 0.897959 0.237904 F\n0.543656 0.102041 0.262096 F\n0.956344 0.397959 0.762096 F\n0.456344 0.602041 0.737904 F\n0.956344 0.102041 0.762096 F\n0.456344 0.897959 0.737904 F\n0.043656 0.602041 0.237904 F\n0.543656 0.397959 0.262096 F\n",
            "nsites": 28,
            "nelements": 3,
            "elements": [
                "Os",
                "O",
                "F"
            ],
            "chemical_system": "F-O-Os",
            "density": 4.416533859366574,
            "density_atomic": 0.06180799577385307,
            "volume": 453.01582181127725,
            "volume_molar": 9.74330373376639,
            "formula_full": "Os4 O4 F20",
            "formula_reduced": "OsOF5",
            "formula_anonymous": "ABC5",
            "energy": -158.967858,
            "energy_per_atom": -5.677423500000001,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -146.979858,
            "band_gap": 0.7822999999999998,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 4.0010453,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:28.910000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-557372",
            "created_at": "2022-09-04T14:39:20.478986Z",
            "structure_string": "Rb12 Ge24 O54\n1.0\n6.149266 -10.650842 0.000000\n6.149266 10.650842 0.000000\n0.000000 0.000000 10.029835\nRb Ge O\n12 24 54\ndirect\n0.997640 0.662991 0.569293 Rb\n0.662991 0.665351 0.430707 Rb\n0.334649 0.337009 0.930707 Rb\n0.002360 0.337009 0.430707 Rb\n0.337009 0.002360 0.069293 Rb\n0.997640 0.334649 0.069293 Rb\n0.665351 0.002360 0.569293 Rb\n0.665351 0.662991 0.069293 Rb\n0.662991 0.997640 0.930707 Rb\n0.002360 0.665351 0.930707 Rb\n0.334649 0.997640 0.430707 Rb\n0.337009 0.334649 0.569293 Rb\n0.000000 0.178042 0.750000 Ge\n0.333655 0.484213 0.221568 Ge\n0.849442 0.333655 0.778432 Ge\n0.333655 0.849442 0.721568 Ge\n0.515787 0.666345 0.721568 Ge\n0.150558 0.484213 0.721568 Ge\n0.178042 0.178042 0.250000 Ge\n0.150558 0.666345 0.221568 Ge\n0.666667 0.333333 0.029363 Ge\n0.666345 0.515787 0.778432 Ge\n0.484213 0.333655 0.278432 Ge\n0.000000 0.821958 0.250000 Ge\n0.333333 0.666667 0.970637 Ge\n0.821958 0.000000 0.250000 Ge\n0.484213 0.150558 0.778432 Ge\n0.666345 0.150558 0.278432 Ge\n0.000000 0.000000 0.500000 Ge\n0.333333 0.666667 0.470637 Ge\n0.821958 0.821958 0.750000 Ge\n0.178042 0.000000 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.515787 0.849442 0.221568 Ge\n0.849442 0.515787 0.278432 Ge\n0.666667 0.333333 0.529363 Ge\n0.672769 0.881912 0.179711 O\n0.423546 0.609912 0.577419 O\n0.000000 0.528531 0.250000 O\n0.609912 0.186367 0.422581 O\n0.077633 0.148626 0.387393 O\n0.271957 0.517823 0.362318 O\n0.471469 0.000000 0.750000 O\n0.813633 0.390088 0.922581 O\n0.482177 0.728043 0.862318 O\n0.471469 0.471469 0.250000 O\n0.728043 0.245866 0.137682 O\n0.609912 0.423546 0.922581 O\n0.186367 0.576454 0.577419 O\n0.327231 0.209142 0.320289 O\n0.528531 0.528531 0.750000 O\n0.790858 0.118088 0.320289 O\n0.390088 0.813633 0.577419 O\n0.148626 0.077633 0.112607 O\n0.327231 0.118088 0.820289 O\n0.929007 0.077633 0.612607 O\n0.118088 0.327231 0.679711 O\n0.576454 0.186367 0.922581 O\n0.754134 0.482177 0.137682 O\n0.482177 0.754134 0.362318 O\n0.576454 0.390088 0.422581 O\n0.245866 0.728043 0.362318 O\n0.271957 0.754134 0.862318 O\n0.423546 0.813633 0.077419 O\n0.929007 0.851374 0.112607 O\n0.790858 0.672769 0.820289 O\n0.077633 0.929007 0.887393 O\n0.922367 0.851374 0.612607 O\n0.390088 0.576454 0.077419 O\n0.813633 0.423546 0.422581 O\n0.517823 0.245866 0.637682 O\n0.209142 0.327231 0.179711 O\n0.881912 0.672769 0.320289 O\n0.517823 0.271957 0.137682 O\n0.528531 0.000000 0.250000 O\n0.118088 0.790858 0.179711 O\n0.922367 0.070993 0.112607 O\n0.209142 0.881912 0.679711 O\n0.070993 0.148626 0.887393 O\n0.851374 0.929007 0.387393 O\n0.148626 0.070993 0.612607 O\n0.851374 0.922367 0.887393 O\n0.070993 0.922367 0.387393 O\n0.000000 0.471469 0.750000 O\n0.728043 0.482177 0.637682 O\n0.245866 0.517823 0.862318 O\n0.881912 0.209142 0.820289 O\n0.754134 0.271957 0.637682 O\n0.672769 0.790858 0.679711 O\n0.186367 0.609912 0.077419 O\n",
            "nsites": 90,
            "nelements": 3,
            "elements": [
                "Rb",
                "Ge",
                "O"
            ],
            "chemical_system": "Ge-O-Rb",
            "density": 4.5917312369755745,
            "density_atomic": 0.0685033015828624,
            "volume": 1313.8052899703664,
            "volume_molar": 8.791022652704626,
            "formula_full": "Rb12 Ge24 O54",
            "formula_reduced": "Rb2Ge4O9",
            "formula_anonymous": "A2B4C9",
            "energy": -580.76222748,
            "energy_per_atom": -6.452913638666667,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -543.66422748,
            "band_gap": 2.862,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0259077,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:23.490000Z",
            "spacegroup": 165
        },
        {
            "id": "mp-5052",
            "created_at": "2022-09-04T14:39:49.169851Z",
            "structure_string": "Ti4 Cd4 O12\n1.0\n5.359765 0.000000 0.000000\n0.000000 5.494318 0.000000\n0.000000 0.000000 7.812245\nTi Cd O\n4 4 12\ndirect\n0.498655 0.010056 0.510290 Ti\n0.501345 0.989944 0.010290 Ti\n0.001345 0.510056 0.510290 Ti\n0.998655 0.489944 0.010290 Ti\n0.510816 0.462791 0.758094 Cd\n0.489184 0.537209 0.258094 Cd\n0.989184 0.962791 0.758094 Cd\n0.010816 0.037209 0.258094 Cd\n0.793060 0.221421 0.944114 O\n0.206940 0.778579 0.444114 O\n0.706940 0.721421 0.944114 O\n0.293060 0.278579 0.444114 O\n0.801900 0.189367 0.541107 O\n0.198100 0.810633 0.041107 O\n0.698100 0.689367 0.541107 O\n0.301900 0.310633 0.041107 O\n0.906727 0.470280 0.241495 O\n0.093273 0.529720 0.741495 O\n0.593273 0.970280 0.241495 O\n0.406727 0.029720 0.741495 O\n",
            "nsites": 20,
            "nelements": 3,
            "elements": [
                "Ti",
                "Cd",
                "O"
            ],
            "chemical_system": "Cd-O-Ti",
            "density": 6.013306480781624,
            "density_atomic": 0.0869349884259498,
            "volume": 230.05696972095149,
            "volume_molar": 6.927177272393139,
            "formula_full": "Ti4 Cd4 O12",
            "formula_reduced": "TiCdO3",
            "formula_anonymous": "ABC3",
            "energy": -147.45186882,
            "energy_per_atom": -7.372593440999999,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -139.20786882,
            "band_gap": 2.4156,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0003881,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:28.594000Z",
            "spacegroup": 33
        }
    ]
}