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{
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"results": [
{
"id": "mp-1186052",
"created_at": "2022-09-04T14:44:57.630315Z",
"structure_string": "Na3 Mn1\n1.0\n-2.383575 2.383575 5.113191\n2.383575 -2.383575 5.113191\n2.383575 2.383575 -5.113191\nNa Mn\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mn\n",
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"formula_full": "Na3 Mn1",
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"spacegroup": 139
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{
"id": "mp-1099275",
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"structure_string": "Mg6 Fe1 Si1\n1.0\n3.038002 -5.234228 0.000000\n3.038002 5.234228 0.000000\n0.000000 0.000000 4.834646\nMg Fe Si\n6 1 1\ndirect\n0.667661 0.835119 0.000000 Mg\n0.164881 0.332339 0.000000 Mg\n0.832627 0.657277 0.500000 Mg\n0.342723 0.167373 0.500000 Mg\n0.826612 0.173388 0.500000 Mg\n0.329652 0.670348 0.500000 Mg\n0.667476 0.332524 0.000000 Fe\n0.168372 0.831628 0.000000 Si\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Fe-Mg-Si",
"density": 2.481356119161458,
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"volume": 153.75716660149575,
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"formula_full": "Mg6 Fe1 Si1",
"formula_reduced": "Mg6FeSi",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:36:48.241000Z",
"spacegroup": 38
},
{
"id": "mp-1114161",
"created_at": "2022-09-04T14:40:00.912079Z",
"structure_string": "Rb2 In2 I6\n1.0\n0.000000 6.209062 6.209062\n6.209062 0.000000 6.209062\n6.209062 6.209062 0.000000\nRb In I\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.759474 0.240526 0.240526 I\n0.240526 0.240526 0.759474 I\n0.240526 0.759474 0.759474 I\n0.240526 0.759474 0.240526 I\n0.759474 0.240526 0.759474 I\n0.759474 0.759474 0.240526 I\n",
"nsites": 10,
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"elements": [
"Rb",
"In",
"I"
],
"chemical_system": "I-In-Rb",
"density": 4.030386077267493,
"density_atomic": 0.020887767027115936,
"volume": 478.74911602653697,
"volume_molar": 28.830945654373775,
"formula_full": "Rb2 In2 I6",
"formula_reduced": "RbInI3",
"formula_anonymous": "ABC3",
"energy": -27.60979151,
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"updated_at": "2021-11-28T01:34:52.783000Z",
"spacegroup": 225
},
{
"id": "mp-18633",
"created_at": "2022-09-04T14:41:23.485526Z",
"structure_string": "K16 Sn2 Sb8\n1.0\n0.000000 8.251711 8.251711\n8.251711 0.000000 8.251711\n8.251711 8.251711 0.000000\nK Sn Sb\n16 2 8\ndirect\n0.625000 0.125000 0.625000 K\n0.625000 0.625000 0.125000 K\n0.125000 0.625000 0.625000 K\n0.625000 0.625000 0.625000 K\n0.022502 0.022502 0.477498 K\n0.772502 0.227498 0.227498 K\n0.227498 0.772502 0.772502 K\n0.772502 0.772502 0.227498 K\n0.772502 0.227498 0.772502 K\n0.227498 0.772502 0.227498 K\n0.477498 0.022502 0.477498 K\n0.477498 0.022502 0.022502 K\n0.022502 0.477498 0.477498 K\n0.022502 0.477498 0.022502 K\n0.227498 0.227498 0.772502 K\n0.477498 0.477498 0.022502 K\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Sn\n0.396902 0.809294 0.396902 Sb\n0.853098 0.853098 0.440706 Sb\n0.440706 0.853098 0.853098 Sb\n0.853098 0.853098 0.853098 Sb\n0.809294 0.396902 0.396902 Sb\n0.396902 0.396902 0.396902 Sb\n0.396902 0.396902 0.809294 Sb\n0.853098 0.440706 0.853098 Sb\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "K-Sb-Sn",
"density": 2.714647481589184,
"density_atomic": 0.023137227909124577,
"volume": 1123.7301245473075,
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"formula_full": "K16 Sn2 Sb8",
"formula_reduced": "K8SnSb4",
"formula_anonymous": "AB4C8",
"energy": -71.78096604,
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"updated_at": "2021-11-28T01:35:11.701000Z",
"spacegroup": 227
},
{
"id": "mp-1022345",
"created_at": "2022-09-04T14:39:30.461097Z",
"structure_string": "Mg12 Zr2 Bi2\n1.0\n5.131124 0.000000 0.000000\n0.000000 6.588371 0.000000\n0.000000 0.000000 11.061930\nMg Zr Bi\n12 2 2\ndirect\n0.000000 0.239733 0.079852 Mg\n0.000000 0.760267 0.079852 Mg\n0.000000 0.500000 0.836186 Mg\n0.500000 0.251842 0.916843 Mg\n0.500000 0.748158 0.916843 Mg\n0.500000 0.500000 0.666427 Mg\n0.000000 0.739733 0.579852 Mg\n0.000000 0.260267 0.579852 Mg\n0.000000 0.000000 0.336186 Mg\n0.500000 0.751842 0.416843 Mg\n0.500000 0.248158 0.416843 Mg\n0.500000 0.000000 0.166427 Mg\n0.000000 0.500000 0.335860 Zr\n0.000000 0.000000 0.835860 Zr\n0.500000 0.500000 0.168136 Bi\n0.500000 0.000000 0.668136 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zr",
"Bi"
],
"chemical_system": "Bi-Mg-Zr",
"density": 3.961192835116906,
"density_atomic": 0.04278568798966396,
"volume": 373.9568241573031,
"volume_molar": 14.075128957736547,
"formula_full": "Mg12 Zr2 Bi2",
"formula_reduced": "Mg6ZrBi",
"formula_anonymous": "ABC6",
"energy": -44.17096533,
"energy_per_atom": -2.760685333125,
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"updated_at": "2021-11-28T01:34:38.614000Z",
"spacegroup": 38
},
{
"id": "mp-1094168",
"created_at": "2022-09-04T14:47:21.803873Z",
"structure_string": "La2 Mg4\n1.0\n1.674959 6.692252 0.000000\n-1.674959 6.692252 0.000000\n0.000000 1.838616 7.484673\nLa Mg\n2 4\ndirect\n0.516735 0.516735 0.203549 La\n0.483265 0.483265 0.796451 La\n0.796594 0.796594 0.143121 Mg\n0.155552 0.155552 0.466863 Mg\n0.844448 0.844448 0.533137 Mg\n0.203406 0.203406 0.856879 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "La-Mg",
"density": 3.7113926406203483,
"density_atomic": 0.03575789598346371,
"volume": 167.79510748548262,
"volume_molar": 16.841429268615098,
"formula_full": "La2 Mg4",
"formula_reduced": "LaMg2",
"formula_anonymous": "AB2",
"energy": -16.56178441,
"energy_per_atom": -2.760297401666667,
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"updated_at": "2021-11-28T01:38:01.698000Z",
"spacegroup": 12
},
{
"id": "mp-571056",
"created_at": "2022-09-04T14:43:34.827839Z",
"structure_string": "Cs32 Sn32\n1.0\n14.791986 0.000000 0.000000\n0.000000 14.791986 0.000000\n0.000000 0.000000 14.791986\nCs Sn\n32 32\ndirect\n0.663422 0.933857 0.141140 Cs\n0.333339 0.333339 0.333339 Cs\n0.336578 0.933857 0.858860 Cs\n0.666661 0.333339 0.666661 Cs\n0.641140 0.566143 0.836578 Cs\n0.833339 0.833339 0.833339 Cs\n0.833339 0.166661 0.166661 Cs\n0.566143 0.836578 0.641140 Cs\n0.166661 0.833339 0.166661 Cs\n0.663422 0.066143 0.858860 Cs\n0.336578 0.066143 0.141140 Cs\n0.163422 0.641140 0.433857 Cs\n0.166661 0.166661 0.833339 Cs\n0.358860 0.433857 0.836578 Cs\n0.333339 0.666661 0.666661 Cs\n0.641140 0.433857 0.163422 Cs\n0.666661 0.666661 0.333339 Cs\n0.141140 0.336578 0.066143 Cs\n0.066143 0.858860 0.663422 Cs\n0.433857 0.163422 0.641140 Cs\n0.433857 0.836578 0.358860 Cs\n0.858860 0.663422 0.066143 Cs\n0.933857 0.141140 0.663422 Cs\n0.566143 0.163422 0.358860 Cs\n0.933857 0.858860 0.336578 Cs\n0.358860 0.566143 0.163422 Cs\n0.836578 0.641140 0.566143 Cs\n0.066143 0.141140 0.336578 Cs\n0.836578 0.358860 0.433857 Cs\n0.141140 0.663422 0.933857 Cs\n0.163422 0.358860 0.566143 Cs\n0.858860 0.336578 0.933857 Cs\n0.422939 0.679775 0.933368 Sn\n0.071393 0.928607 0.928607 Sn\n0.922939 0.566632 0.820225 Sn\n0.571393 0.428607 0.428607 Sn\n0.077061 0.566632 0.179775 Sn\n0.428607 0.571393 0.428607 Sn\n0.320225 0.066632 0.422939 Sn\n0.179775 0.922939 0.433368 Sn\n0.071393 0.071393 0.071393 Sn\n0.179775 0.077061 0.566632 Sn\n0.922939 0.433368 0.179775 Sn\n0.933368 0.422939 0.679775 Sn\n0.077061 0.433368 0.820225 Sn\n0.566632 0.179775 0.077061 Sn\n0.571393 0.571393 0.571393 Sn\n0.820225 0.077061 0.433368 Sn\n0.577061 0.679775 0.066632 Sn\n0.679775 0.933368 0.422939 Sn\n0.679775 0.066632 0.577061 Sn\n0.422939 0.320225 0.066632 Sn\n0.820225 0.922939 0.566632 Sn\n0.928607 0.071393 0.928607 Sn\n0.566632 0.820225 0.922939 Sn\n0.428607 0.428607 0.571393 Sn\n0.577061 0.320225 0.933368 Sn\n0.433368 0.179775 0.922939 Sn\n0.933368 0.577061 0.320225 Sn\n0.066632 0.422939 0.320225 Sn\n0.320225 0.933368 0.577061 Sn\n0.928607 0.928607 0.071393 Sn\n0.066632 0.577061 0.679775 Sn\n0.433368 0.820225 0.077061 Sn\n",
"nsites": 64,
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"elements": [
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"volume": 3236.5286913596096,
"volume_molar": 30.454423989290884,
"formula_full": "Cs32 Sn32",
"formula_reduced": "CsSn",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:36:18.477000Z",
"spacegroup": 218
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{
"id": "mp-1039419",
"created_at": "2022-09-04T14:47:03.054130Z",
"structure_string": "Mg6 Bi6\n1.0\n5.538800 0.000000 0.000000\n0.000000 3.595387 0.000000\n0.000000 0.000000 16.898605\nMg Bi\n6 6\ndirect\n-0.000000 0.500000 0.165027 Mg\n0.500000 0.500000 0.390139 Mg\n0.500000 0.000000 0.225899 Mg\n-0.000000 0.000000 0.665027 Mg\n0.500000 -0.000000 0.890139 Mg\n0.500000 0.500000 0.725899 Mg\n-0.000000 0.000000 0.014310 Bi\n-0.000000 0.000000 0.310810 Bi\n0.500000 0.500000 0.060482 Bi\n-0.000000 0.500000 0.514310 Bi\n-0.000000 0.500000 0.810810 Bi\n0.500000 0.000000 0.560482 Bi\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"chemical_system": "Bi-Mg",
"density": 6.906781635575906,
"density_atomic": 0.035658992137866316,
"volume": 336.52100860296576,
"volume_molar": 16.88814068753526,
"formula_full": "Mg6 Bi6",
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"energy": -33.12066796,
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"updated_at": "2021-11-28T01:37:51.714000Z",
"spacegroup": 38
},
{
"id": "mp-1192742",
"created_at": "2022-09-04T14:48:23.068546Z",
"structure_string": "Ce6 Mg23 C1\n1.0\n0.000000 7.182421 7.182421\n7.182421 0.000000 7.182421\n7.182421 7.182421 0.000000\nCe Mg C\n6 23 1\ndirect\n0.820865 0.820865 0.179135 Ce\n0.179135 0.820865 0.179135 Ce\n0.820865 0.179135 0.179135 Ce\n0.179135 0.179135 0.820865 Ce\n0.820865 0.179135 0.820865 Ce\n0.179135 0.820865 0.820865 Ce\n0.829085 0.829085 0.512745 Mg\n0.829085 0.512745 0.829085 Mg\n0.512745 0.829085 0.829085 Mg\n0.829085 0.829085 0.829085 Mg\n0.170915 0.170915 0.487255 Mg\n0.170915 0.487255 0.170915 Mg\n0.487255 0.170915 0.170915 Mg\n0.170915 0.170915 0.170915 Mg\n0.619969 0.619969 0.140094 Mg\n0.619969 0.140094 0.619969 Mg\n0.140094 0.619969 0.619969 Mg\n0.619969 0.619969 0.619969 Mg\n0.380031 0.380031 0.859906 Mg\n0.380031 0.859906 0.380031 Mg\n0.859906 0.380031 0.380031 Mg\n0.380031 0.380031 0.380031 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 C\n",
"nsites": 30,
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"elements": [
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"density": 3.163410987157214,
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"volume": 741.0415666930423,
"volume_molar": 14.875522078788096,
"formula_full": "Ce6 Mg23 C1",
"formula_reduced": "Ce6Mg23C",
"formula_anonymous": "AB6C23",
"energy": -82.79597211,
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"updated_at": "2021-11-28T01:39:23.221000Z",
"spacegroup": 225
},
{
"id": "mp-1039050",
"created_at": "2022-09-04T14:39:11.357609Z",
"structure_string": "Mg3 Bi3\n1.0\n1.729010 6.350386 0.000000\n-1.729010 6.350386 0.000000\n0.000000 2.275557 7.725399\nMg Bi\n3 3\ndirect\n0.612109 0.612109 0.272156 Mg\n0.335219 0.335219 0.329504 Mg\n0.938096 0.938096 0.618557 Mg\n0.006670 0.006670 0.035447 Bi\n0.667871 0.667871 0.603459 Bi\n0.273367 0.273367 0.974209 Bi\n",
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"spacegroup": 8
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{
"id": "mp-1112110",
"created_at": "2022-09-04T14:45:35.651540Z",
"structure_string": "Cs2 Tl1 Ga1 I6\n1.0\n0.000000 6.168076 6.168076\n6.168076 0.000000 6.168076\n6.168076 6.168076 0.000000\nCs Tl Ga I\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 Tl\n0.000000 0.000000 0.000000 Ga\n0.770101 0.229899 0.229899 I\n0.229899 0.229899 0.770101 I\n0.229899 0.770101 0.770101 I\n0.229899 0.770101 0.229899 I\n0.770101 0.229899 0.770101 I\n0.770101 0.770101 0.229899 I\n",
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"formula_full": "Cs2 Tl1 Ga1 I6",
"formula_reduced": "Cs2TlGaI6",
"formula_anonymous": "ABC2D6",
"energy": -27.59826761,
"energy_per_atom": -2.7598267610000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.32426761,
"band_gap": 0.5740000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.736000Z",
"spacegroup": 225
},
{
"id": "mp-1094969",
"created_at": "2022-09-04T14:47:35.560732Z",
"structure_string": "Mg1 Ga3\n1.0\n4.209763 0.000000 0.000000\n0.000000 4.209763 0.000000\n0.000000 0.000000 4.209763\nMg Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 5.196544865089258,
"density_atomic": 0.053615091451788846,
"volume": 74.60585987430115,
"volume_molar": 11.232174742096936,
"formula_full": "Mg1 Ga3",
"formula_reduced": "MgGa3",
"formula_anonymous": "AB3",
"energy": -11.03919398,
"energy_per_atom": -2.759798495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.03919398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.386000Z",
"spacegroup": 221
}
]
}