GET /third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=1740
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=1741",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=1739",
    "results": [
        {
            "id": "mp-1228993",
            "created_at": "2022-09-04T14:48:09.785968Z",
            "structure_string": "Ag1 Sb1 Se1 S1\n1.0\n3.953368 0.000000 0.000000\n0.000000 3.953368 0.000000\n0.000000 0.000000 5.781907\nAg Sb Se S\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 S\n",
            "nsites": 4,
            "nelements": 4,
            "elements": [
                "Ag",
                "Sb",
                "Se",
                "S"
            ],
            "chemical_system": "Ag-S-Sb-Se",
            "density": 6.259735506212973,
            "density_atomic": 0.044264381901372614,
            "volume": 90.36610991005304,
            "volume_molar": 13.604935845299257,
            "formula_full": "Ag1 Sb1 Se1 S1",
            "formula_reduced": "AgSbSeS",
            "formula_anonymous": "ABCD",
            "energy": -15.93677237,
            "energy_per_atom": -3.9841930925,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -14.96177237,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 7.8e-06,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:38:24.573000Z",
            "spacegroup": 123
        },
        {
            "id": "mp-1214855",
            "created_at": "2022-09-04T14:48:09.796450Z",
            "structure_string": "Ba8 Lu8 Cu4 Pt4 O32\n1.0\n5.676216 0.000000 0.000000\n0.000000 10.345107 0.000000\n0.000000 0.000000 13.274543\nBa Lu Cu Pt O\n8 8 4 4 32\ndirect\n0.250000 0.406883 0.422780 Ba\n0.750000 0.593117 0.577220 Ba\n0.750000 0.906883 0.077220 Ba\n0.250000 0.093117 0.922780 Ba\n0.250000 0.684809 0.207100 Ba\n0.750000 0.315191 0.792900 Ba\n0.750000 0.184809 0.292900 Ba\n0.250000 0.815191 0.707100 Ba\n0.250000 0.012613 0.417727 Lu\n0.750000 0.987387 0.582273 Lu\n0.750000 0.512613 0.082273 Lu\n0.250000 0.487387 0.917727 Lu\n0.250000 0.312686 0.140649 Lu\n0.750000 0.687314 0.859351 Lu\n0.750000 0.812686 0.359351 Lu\n0.250000 0.187314 0.640649 Lu\n0.250000 0.734333 0.460710 Cu\n0.750000 0.265667 0.539290 Cu\n0.750000 0.234333 0.039290 Cu\n0.250000 0.765667 0.960710 Cu\n0.250000 0.031949 0.195124 Pt\n0.750000 0.968051 0.804876 Pt\n0.750000 0.531949 0.304876 Pt\n0.250000 0.468051 0.695124 Pt\n0.250000 0.185563 0.297596 O\n0.750000 0.814437 0.702404 O\n0.750000 0.685563 0.202404 O\n0.250000 0.314437 0.797596 O\n0.509184 0.442381 0.212788 O\n0.490816 0.557619 0.787212 O\n0.490816 0.942381 0.287212 O\n0.009184 0.557619 0.787212 O\n0.509184 0.057619 0.712788 O\n0.990816 0.442381 0.212788 O\n0.990816 0.057619 0.712788 O\n0.009184 0.942381 0.287212 O\n0.011380 0.141656 0.114051 O\n0.988620 0.858344 0.885949 O\n0.988620 0.641656 0.385949 O\n0.511380 0.858344 0.885949 O\n0.011380 0.358344 0.614051 O\n0.488620 0.141656 0.114051 O\n0.488620 0.358344 0.614051 O\n0.511380 0.641656 0.385949 O\n0.502719 0.366889 0.008854 O\n0.497281 0.633111 0.991146 O\n0.497281 0.866889 0.491146 O\n0.002719 0.633111 0.991146 O\n0.502719 0.133111 0.508854 O\n0.997281 0.366889 0.008854 O\n0.997281 0.133111 0.508854 O\n0.002719 0.866889 0.491146 O\n0.250000 0.609648 0.588413 O\n0.750000 0.390352 0.411587 O\n0.750000 0.109648 0.911587 O\n0.250000 0.890352 0.088413 O\n",
            "nsites": 56,
            "nelements": 5,
            "elements": [
                "Ba",
                "Lu",
                "Cu",
                "Pt",
                "O"
            ],
            "chemical_system": "Ba-Cu-Lu-O-Pt",
            "density": 8.616647759445241,
            "density_atomic": 0.07184136044358423,
            "volume": 779.4952608668349,
            "volume_molar": 8.38255389766607,
            "formula_full": "Ba8 Lu8 Cu4 Pt4 O32",
            "formula_reduced": "Ba2Lu2CuPtO8",
            "formula_anonymous": "ABC2D2E8",
            "energy": -402.20501204,
            "energy_per_atom": -7.182232357857143,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -380.22101204,
            "band_gap": 0.2822999999999998,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 4.0182868,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:38:24.536000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-1187972",
            "created_at": "2022-09-04T14:48:09.799194Z",
            "structure_string": "Yb6 Sn2\n1.0\n3.518960 -6.095017 0.000000\n3.518960 6.095017 0.000000\n0.000000 0.000000 5.598625\nYb Sn\n6 2\ndirect\n0.173066 0.346132 0.250000 Yb\n0.653868 0.826934 0.250000 Yb\n0.173066 0.826934 0.250000 Yb\n0.826934 0.653868 0.750000 Yb\n0.346132 0.173066 0.750000 Yb\n0.826934 0.173066 0.750000 Yb\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
            "nsites": 8,
            "nelements": 2,
            "elements": [
                "Yb",
                "Sn"
            ],
            "chemical_system": "Sn-Yb",
            "density": 8.820301061015934,
            "density_atomic": 0.033311129644809076,
            "volume": 240.15997311717263,
            "volume_molar": 18.078464537867866,
            "formula_full": "Yb6 Sn2",
            "formula_reduced": "Yb3Sn",
            "formula_anonymous": "AB3",
            "energy": -20.98626402,
            "energy_per_atom": -2.6232830025,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -20.98626402,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0004328,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:38:31.745000Z",
            "spacegroup": 194
        },
        {
            "id": "mp-570610",
            "created_at": "2022-09-04T14:48:09.801416Z",
            "structure_string": "Cd13 I26\n1.0\n2.167895 -3.754904 0.000000\n2.167895 3.754904 0.000000\n0.000000 0.000000 100.781640\nCd I\n13 26\ndirect\n0.000000 0.000000 0.711605 Cd\n0.000000 0.000000 0.480797 Cd\n0.666667 0.333333 0.634559 Cd\n0.666667 0.333333 0.096176 Cd\n0.000000 0.000000 0.557674 Cd\n0.000000 0.000000 0.019125 Cd\n0.000000 0.000000 0.403765 Cd\n0.000000 0.000000 0.326957 Cd\n0.000000 0.000000 0.173242 Cd\n0.666667 0.333333 0.788467 Cd\n0.666667 0.333333 0.865356 Cd\n0.666667 0.333333 0.249924 Cd\n0.666667 0.333333 0.942354 Cd\n0.000000 0.000000 0.882416 I\n0.333333 0.666667 0.617485 I\n0.333333 0.666667 0.540590 I\n0.666667 0.333333 0.190303 I\n0.333333 0.666667 0.232849 I\n0.000000 0.000000 0.959426 I\n0.666667 0.333333 0.344037 I\n0.333333 0.666667 0.848292 I\n0.000000 0.000000 0.651627 I\n0.333333 0.666667 0.156183 I\n0.333333 0.666667 0.771382 I\n0.333333 0.666667 0.694559 I\n0.666667 0.333333 0.420846 I\n0.333333 0.666667 0.002034 I\n0.000000 0.000000 0.267000 I\n0.333333 0.666667 0.925275 I\n0.666667 0.333333 0.574763 I\n0.666667 0.333333 0.036211 I\n0.666667 0.333333 0.728660 I\n0.333333 0.666667 0.079129 I\n0.000000 0.000000 0.113237 I\n0.333333 0.666667 0.309879 I\n0.333333 0.666667 0.463728 I\n0.000000 0.000000 0.805552 I\n0.333333 0.666667 0.386673 I\n0.666667 0.333333 0.497862 I\n",
            "nsites": 39,
            "nelements": 2,
            "elements": [
                "Cd",
                "I"
            ],
            "chemical_system": "Cd-I",
            "density": 4.818212369192976,
            "density_atomic": 0.023769284470594756,
            "volume": 1640.7729920623958,
            "volume_molar": 25.33581003437464,
            "formula_full": "Cd13 I26",
            "formula_reduced": "CdI2",
            "formula_anonymous": "AB2",
            "energy": -84.34610825,
            "energy_per_atom": -2.1627207243589743,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -74.49210825,
            "band_gap": 2.4113,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.018107,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:38:29.779000Z",
            "spacegroup": 156
        },
        {
            "id": "mp-1103149",
            "created_at": "2022-09-04T14:48:09.870991Z",
            "structure_string": "Ag1 Mo1 H4 S4 N1\n1.0\n-4.130438 4.130438 2.934685\n4.130438 -4.130438 2.934685\n4.130438 4.130438 -2.934685\nAg Mo H S N\n1 1 4 4 1\ndirect\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Mo\n0.632852 0.698335 0.131058 H\n0.567277 0.501794 0.868942 H\n0.498206 0.367148 0.065483 H\n0.301665 0.432723 0.934517 H\n0.739464 0.929083 0.578961 S\n0.350122 0.160503 0.421039 S\n0.839497 0.260536 0.189619 S\n0.070917 0.649878 0.810381 S\n0.500000 0.500000 0.000000 N\n",
            "nsites": 11,
            "nelements": 5,
            "elements": [
                "Ag",
                "Mo",
                "H",
                "S",
                "N"
            ],
            "chemical_system": "Ag-H-Mo-N-S",
            "density": 2.9029247028101426,
            "density_atomic": 0.05492612822689436,
            "volume": 200.268985910678,
            "volume_molar": 10.96407293651418,
            "formula_full": "Ag1 Mo1 H4 S4 N1",
            "formula_reduced": "AgMoH4S4N",
            "formula_anonymous": "ABCD4E4",
            "energy": -58.51657703,
            "energy_per_atom": -5.319688820909091,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -56.14357703,
            "band_gap": 1.0969999999999998,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0020026,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:38:32.990000Z",
            "spacegroup": 82
        },
        {
            "id": "mp-1175746",
            "created_at": "2022-09-04T14:48:09.804696Z",
            "structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.154317 0.000000 0.000000\n-0.672587 6.408781 0.000000\n-0.669111 -1.118180 8.489355\nLi Mn Co O\n9 2 5 16\ndirect\n0.749652 0.553548 0.930018 Li\n0.248567 0.944468 0.564469 Li\n0.757315 0.318426 0.189573 Li\n0.245977 0.438921 0.060262 Li\n0.751233 0.810208 0.685296 Li\n0.252475 0.189735 0.320856 Li\n0.245979 0.674469 0.803914 Li\n0.750688 0.069745 0.445593 Li\n0.500128 0.374475 0.625404 Li\n0.000043 0.000447 0.998273 Mn\n0.999964 0.498569 0.502310 Mn\n0.999978 0.749921 0.250525 Co\n0.499369 0.129725 0.869641 Co\n0.500633 0.872955 0.127072 Co\n0.999755 0.249048 0.750957 Co\n0.500243 0.625628 0.375504 Co\n0.110151 0.731222 0.038733 O\n0.647693 0.109549 0.678353 O\n0.111917 0.482047 0.287411 O\n0.613485 0.608731 0.163690 O\n0.106370 0.976147 0.789753 O\n0.644157 0.371087 0.410247 O\n0.641823 0.868084 0.923131 O\n0.104120 0.231245 0.537191 O\n0.353790 0.377024 0.837407 O\n0.888534 0.770304 0.459394 O\n0.357059 0.127879 0.078672 O\n0.893233 0.269217 0.966182 O\n0.354204 0.644419 0.574523 O\n0.889583 0.018440 0.210773 O\n0.894797 0.520561 0.710704 O\n0.387084 0.893757 0.334165 O\n",
            "nsites": 32,
            "nelements": 4,
            "elements": [
                "Li",
                "Mn",
                "Co",
                "O"
            ],
            "chemical_system": "Co-Li-Mn-O",
            "density": 4.281214855634696,
            "density_atomic": 0.11411131950984892,
            "volume": 280.42792018751555,
            "volume_molar": 5.2774262762602016,
            "formula_full": "Li9 Mn2 Co5 O16",
            "formula_reduced": "Li9Mn2Co5O16",
            "formula_anonymous": "A2B5C9D16",
            "energy": -209.26612129,
            "energy_per_atom": -6.5395662903125,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -186.74812129,
            "band_gap": 0.4934000000000003,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 12.0000177,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:38:31.384000Z",
            "spacegroup": 1
        },
        {
            "id": "mp-16553",
            "created_at": "2022-09-04T14:48:09.807195Z",
            "structure_string": "Na2 Ca18 Mn2 P14 O56\n1.0\n12.851157 -5.240910 0.000000\n12.851157 5.240910 0.000000\n10.713830 0.000000 8.822314\nNa Ca Mn P O\n2 18 2 14 56\ndirect\n0.686830 0.686830 0.686830 Na\n0.186830 0.186830 0.186830 Na\n0.947085 0.559315 0.972066 Ca\n0.160286 0.564235 0.575196 Ca\n0.575196 0.160286 0.564235 Ca\n0.559315 0.972066 0.947085 Ca\n0.972066 0.947085 0.559315 Ca\n0.472066 0.059315 0.447085 Ca\n0.059315 0.447085 0.472066 Ca\n0.447085 0.472066 0.059315 Ca\n0.348627 0.907686 0.939675 Ca\n0.907686 0.939675 0.348627 Ca\n0.564235 0.575196 0.160286 Ca\n0.439675 0.407686 0.848627 Ca\n0.407686 0.848627 0.439675 Ca\n0.848627 0.439675 0.407686 Ca\n0.660286 0.075196 0.064235 Ca\n0.075196 0.064235 0.660286 Ca\n0.064235 0.660286 0.075196 Ca\n0.939675 0.348627 0.907686 Ca\n0.001044 0.001044 0.001044 Mn\n0.501044 0.501044 0.501044 Mn\n0.809239 0.325522 0.770642 P\n0.226784 0.183844 0.686138 P\n0.183844 0.686138 0.226784 P\n0.686138 0.226784 0.183844 P\n0.325522 0.770642 0.809239 P\n0.770642 0.809239 0.325522 P\n0.726784 0.186138 0.683844 P\n0.309239 0.270642 0.825522 P\n0.270642 0.825522 0.309239 P\n0.825522 0.309239 0.270642 P\n0.766502 0.766502 0.766502 P\n0.266502 0.266502 0.266502 P\n0.683844 0.726784 0.186138 P\n0.186138 0.683844 0.726784 P\n0.114326 0.670689 0.690236 O\n0.670689 0.690236 0.114326 O\n0.690236 0.114326 0.670689 O\n0.190236 0.170689 0.614326 O\n0.170689 0.614326 0.190236 O\n0.614326 0.190236 0.170689 O\n0.362820 0.618273 0.640058 O\n0.618273 0.640058 0.362820 O\n0.640058 0.362820 0.618273 O\n0.140058 0.118273 0.862820 O\n0.118273 0.862820 0.140058 O\n0.862820 0.140058 0.118273 O\n0.126605 0.854020 0.673061 O\n0.854020 0.673061 0.126605 O\n0.673061 0.126605 0.854020 O\n0.173061 0.354020 0.626605 O\n0.354020 0.626605 0.173061 O\n0.626605 0.173061 0.354020 O\n0.144873 0.588858 0.899459 O\n0.588858 0.899459 0.144873 O\n0.899459 0.144873 0.588858 O\n0.399459 0.088858 0.644873 O\n0.382960 0.844567 0.635584 O\n0.088858 0.644873 0.399459 O\n0.149504 0.869421 0.875553 O\n0.869421 0.875553 0.149504 O\n0.875553 0.149504 0.869421 O\n0.375553 0.369421 0.649504 O\n0.369421 0.649504 0.375553 O\n0.649504 0.375553 0.369421 O\n0.338073 0.608275 0.892539 O\n0.608275 0.892539 0.338073 O\n0.892539 0.338073 0.608275 O\n0.392539 0.108275 0.838073 O\n0.108275 0.838073 0.392539 O\n0.838073 0.392539 0.108275 O\n0.307857 0.307857 0.307857 O\n0.807857 0.807857 0.807857 O\n0.254728 0.111334 0.392066 O\n0.392066 0.254728 0.111334 O\n0.111334 0.392066 0.254728 O\n0.611334 0.754728 0.892066 O\n0.892066 0.611334 0.754728 O\n0.754728 0.892066 0.611334 O\n0.914889 0.351553 0.255401 O\n0.255401 0.914889 0.351553 O\n0.351553 0.255401 0.914889 O\n0.851553 0.414889 0.755401 O\n0.755401 0.851553 0.414889 O\n0.414889 0.755401 0.851553 O\n0.882960 0.135584 0.344567 O\n0.344567 0.882960 0.135584 O\n0.135584 0.344567 0.882960 O\n0.635584 0.382960 0.844567 O\n0.844567 0.635584 0.382960 O\n0.644873 0.399459 0.088858 O\n",
            "nsites": 92,
            "nelements": 5,
            "elements": [
                "Na",
                "Ca",
                "Mn",
                "P",
                "O"
            ],
            "chemical_system": "Ca-Mn-Na-O-P",
            "density": 3.0836294609500263,
            "density_atomic": 0.07741522665142503,
            "volume": 1188.396701520301,
            "volume_molar": 7.779013277472781,
            "formula_full": "Na2 Ca18 Mn2 P14 O56",
            "formula_reduced": "NaCa9Mn(PO4)7",
            "formula_anonymous": "ABC7D9E28",
            "energy": -706.57196576,
            "energy_per_atom": -7.680130062608696,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -664.76396576,
            "band_gap": 4.864700000000001,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 10.0000092,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:38:31.174000Z",
            "spacegroup": 161
        },
        {
            "id": "mp-1018952",
            "created_at": "2022-09-04T14:48:09.814825Z",
            "structure_string": "Pr2 Zn2 In2\n1.0\n2.379073 -4.120676 0.000000\n2.379073 4.120676 0.000000\n0.000000 0.000000 7.749496\nPr Zn In\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n",
            "nsites": 6,
            "nelements": 3,
            "elements": [
                "Pr",
                "Zn",
                "In"
            ],
            "chemical_system": "In-Pr-Zn",
            "density": 7.019183084755445,
            "density_atomic": 0.039488583905115275,
            "volume": 151.94264789076854,
            "volume_molar": 15.25033355075542,
            "formula_full": "Pr2 Zn2 In2",
            "formula_reduced": "PrZnIn",
            "formula_anonymous": "ABC",
            "energy": -20.25731241,
            "energy_per_atom": -3.376218735,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -20.25731241,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 3.93e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:38:29.625000Z",
            "spacegroup": 194
        },
        {
            "id": "mp-1226481",
            "created_at": "2022-09-04T14:48:09.837350Z",
            "structure_string": "Ce1 Pr1 O4\n1.0\n3.933053 0.000000 0.000000\n0.000000 3.933053 0.000000\n0.000000 0.000000 5.651799\nCe Pr O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 0.763146 O\n0.000000 0.500000 0.236854 O\n0.500000 0.000000 0.236854 O\n0.000000 0.500000 0.763146 O\n",
            "nsites": 6,
            "nelements": 3,
            "elements": [
                "Ce",
                "Pr",
                "O"
            ],
            "chemical_system": "Ce-O-Pr",
            "density": 6.55312777253326,
            "density_atomic": 0.06862856918772121,
            "volume": 87.4271469012864,
            "volume_molar": 8.774976414745744,
            "formula_full": "Ce1 Pr1 O4",
            "formula_reduced": "CePrO4",
            "formula_anonymous": "ABC4",
            "energy": -51.29064873,
            "energy_per_atom": -8.548441455,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -48.54264873,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 1.0011378,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:38:22.822000Z",
            "spacegroup": 123
        },
        {
            "id": "mp-600198",
            "created_at": "2022-09-04T14:48:09.872220Z",
            "structure_string": "Te4 H84 C28 N12 Cl24\n1.0\n9.157643 0.000000 0.000000\n0.000000 14.012477 0.000000\n0.000000 7.578133 15.812527\nTe H C N Cl\n4 84 28 12 24\ndirect\n0.290568 0.221719 0.520946 Te\n0.209432 0.221719 0.020946 Te\n0.790568 0.778281 0.979054 Te\n0.709432 0.778281 0.479054 Te\n0.929947 0.555710 0.859047 H\n0.368634 0.435398 0.740438 H\n0.429947 0.444290 0.640953 H\n0.573362 0.013293 0.121693 H\n0.811876 0.124529 0.605354 H\n0.737818 0.210580 0.292978 H\n0.370296 0.695996 0.272908 H\n0.038946 0.593734 0.326515 H\n0.570053 0.555710 0.359047 H\n0.367066 0.997232 0.287059 H\n0.757094 0.613334 0.816941 H\n0.232449 0.647061 0.000933 H\n0.426638 0.986707 0.878307 H\n0.882612 0.040147 0.065187 H\n0.263349 0.509877 0.033432 H\n0.093367 0.590204 0.543064 H\n0.752431 0.891290 0.229577 H\n0.670244 0.312028 0.872671 H\n0.236651 0.509877 0.533432 H\n0.195091 0.702186 0.313541 H\n0.867066 0.002768 0.212941 H\n0.382612 0.959853 0.434813 H\n0.762182 0.210580 0.792978 H\n0.469664 0.394510 0.272546 H\n0.632934 0.002768 0.712941 H\n0.569414 0.509616 0.203270 H\n0.617388 0.040147 0.565187 H\n0.969664 0.605490 0.227454 H\n0.560893 0.893676 0.696949 H\n0.406633 0.590204 0.043064 H\n0.742906 0.613334 0.316941 H\n0.926638 0.013293 0.621693 H\n0.530336 0.605490 0.727454 H\n0.439107 0.106324 0.303051 H\n0.073362 0.986707 0.378307 H\n0.247569 0.108710 0.770423 H\n0.132934 0.997232 0.787059 H\n0.170244 0.687972 0.627329 H\n0.747569 0.891290 0.729577 H\n0.767551 0.352939 0.999067 H\n0.695091 0.297814 0.186459 H\n0.732449 0.352939 0.499067 H\n0.140531 0.903818 0.482116 H\n0.629704 0.304004 0.727092 H\n0.069414 0.490384 0.296730 H\n0.868634 0.564602 0.759562 H\n0.117388 0.959853 0.934813 H\n0.070053 0.444290 0.140953 H\n0.267551 0.647061 0.500933 H\n0.593367 0.409796 0.956936 H\n0.930586 0.509616 0.703270 H\n0.129704 0.695996 0.772908 H\n0.538946 0.406266 0.173485 H\n0.304909 0.702186 0.813541 H\n0.939107 0.893676 0.196949 H\n0.763349 0.490123 0.466568 H\n0.640531 0.096182 0.017884 H\n0.359469 0.903818 0.982116 H\n0.688124 0.124529 0.105354 H\n0.131366 0.435398 0.240438 H\n0.262182 0.789420 0.707022 H\n0.329756 0.687972 0.127329 H\n0.736651 0.490123 0.966568 H\n0.461054 0.593734 0.826515 H\n0.859469 0.096182 0.517884 H\n0.804909 0.297814 0.686459 H\n0.829756 0.312028 0.372671 H\n0.242906 0.386666 0.183059 H\n0.870296 0.304004 0.227092 H\n0.030336 0.394510 0.772546 H\n0.906633 0.409796 0.456936 H\n0.961054 0.406266 0.673485 H\n0.775485 0.935539 0.081472 H\n0.188124 0.875471 0.394646 H\n0.631366 0.564602 0.259562 H\n0.724515 0.935539 0.581472 H\n0.257094 0.386666 0.683059 H\n0.237818 0.789420 0.207022 H\n0.224515 0.064461 0.918528 H\n0.430586 0.490384 0.796730 H\n0.311876 0.875471 0.894646 H\n0.252431 0.108710 0.270423 H\n0.060893 0.106324 0.803051 H\n0.275485 0.064461 0.418528 H\n0.664943 0.551053 0.322717 C\n0.060485 0.576002 0.272735 C\n0.288242 0.576940 0.047698 C\n0.164943 0.448947 0.177283 C\n0.745906 0.290933 0.742889 C\n0.939515 0.423998 0.727265 C\n0.157976 0.058599 0.807863 C\n0.245906 0.709067 0.757111 C\n0.657976 0.941401 0.692137 C\n0.745949 0.376398 0.836245 C\n0.254094 0.709067 0.257111 C\n0.342024 0.058599 0.307863 C\n0.165155 0.938076 0.414403 C\n0.665155 0.061924 0.085597 C\n0.439515 0.576002 0.772735 C\n0.211758 0.576940 0.547698 C\n0.245949 0.623602 0.663755 C\n0.835057 0.551053 0.822717 C\n0.560485 0.423998 0.227265 C\n0.834845 0.061924 0.585597 C\n0.334845 0.938076 0.914403 C\n0.754094 0.290933 0.242889 C\n0.842024 0.941401 0.192137 C\n0.711758 0.423060 0.952302 C\n0.788242 0.423060 0.452302 C\n0.754051 0.376398 0.336245 C\n0.254051 0.623602 0.163755 C\n0.335057 0.448947 0.677283 C\n0.797153 0.993743 0.101510 N\n0.734848 0.447469 0.366228 N\n0.696368 0.371443 0.268014 N\n0.234848 0.552531 0.133772 N\n0.702847 0.993743 0.601510 N\n0.765152 0.447469 0.866228 N\n0.803632 0.371443 0.768014 N\n0.265152 0.552531 0.633772 N\n0.303632 0.628557 0.731986 N\n0.196368 0.628557 0.231986 N\n0.297153 0.006257 0.398490 N\n0.202847 0.006257 0.898490 N\n0.247528 0.019741 0.104835 Cl\n0.747528 0.980259 0.395165 Cl\n0.252472 0.019741 0.604835 Cl\n0.391948 0.221858 0.902571 Cl\n0.992776 0.179050 0.941943 Cl\n0.162977 0.420354 0.933700 Cl\n0.891948 0.778142 0.597429 Cl\n0.837023 0.579646 0.066300 Cl\n0.007224 0.820950 0.058057 Cl\n0.472851 0.215125 0.631752 Cl\n0.916012 0.737937 0.399122 Cl\n0.608052 0.778142 0.097429 Cl\n0.507224 0.179050 0.441943 Cl\n0.752472 0.980259 0.895165 Cl\n0.583988 0.737937 0.899122 Cl\n0.662977 0.579646 0.566300 Cl\n0.027149 0.215125 0.131752 Cl\n0.337023 0.420354 0.433700 Cl\n0.492776 0.820950 0.558057 Cl\n0.416012 0.262063 0.100878 Cl\n0.083988 0.262063 0.600878 Cl\n0.108052 0.221858 0.402571 Cl\n0.972851 0.784875 0.868248 Cl\n0.527149 0.784875 0.368248 Cl\n",
            "nsites": 152,
            "nelements": 5,
            "elements": [
                "Te",
                "H",
                "C",
                "N",
                "Cl"
            ],
            "chemical_system": "C-Cl-H-N-Te",
            "density": 1.596080671518473,
            "density_atomic": 0.07491067079977644,
            "volume": 2029.0834186530021,
            "volume_molar": 8.03909602691473,
            "formula_full": "Te4 H84 C28 N12 Cl24",
            "formula_reduced": "TeH21C7(NCl2)3",
            "formula_anonymous": "AB3C6D7E21",
            "energy": -767.06260229,
            "energy_per_atom": -5.04646448875,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -746.30660229,
            "band_gap": 2.945,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0002932,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:38:31.338000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-1226718",
            "created_at": "2022-09-04T14:48:09.876084Z",
            "structure_string": "Cd1 Au1\n1.0\n1.560463 -2.702802 0.000000\n1.560463 2.702802 0.000000\n0.000000 0.000000 4.668022\nCd Au\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.500000 Au\n",
            "nsites": 2,
            "nelements": 2,
            "elements": [
                "Cd",
                "Au"
            ],
            "chemical_system": "Au-Cd",
            "density": 13.046899678499082,
            "density_atomic": 0.05079247770071684,
            "volume": 39.375909397146295,
            "volume_molar": 11.856363447131088,
            "formula_full": "Cd1 Au1",
            "formula_reduced": "CdAu",
            "formula_anonymous": "AB",
            "energy": -4.43435449,
            "energy_per_atom": -2.217177245,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -4.43435449,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0002332,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:38:26.203000Z",
            "spacegroup": 187
        },
        {
            "id": "mp-15779",
            "created_at": "2022-09-04T14:48:10.755541Z",
            "structure_string": "Mg2 Si1 Ni3\n1.0\n3.943545 -2.501042 0.000000\n3.943545 2.501042 0.000000\n2.357356 0.000000 4.031084\nMg Si Ni\n2 1 3\ndirect\n0.125286 0.125286 0.125286 Mg\n0.874714 0.874714 0.874714 Mg\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n",
            "nsites": 6,
            "nelements": 3,
            "elements": [
                "Mg",
                "Si",
                "Ni"
            ],
            "chemical_system": "Mg-Ni-Si",
            "density": 5.278673366547363,
            "density_atomic": 0.0754556250076179,
            "volume": 79.51693461414239,
            "volume_molar": 7.981036217501363,
            "formula_full": "Mg2 Si1 Ni3",
            "formula_reduced": "Mg2SiNi3",
            "formula_anonymous": "AB2C3",
            "energy": -28.78281484,
            "energy_per_atom": -4.797135806666667,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -28.78281484,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0008644,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:38:32.938000Z",
            "spacegroup": 166
        }
    ]
}