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{
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{
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"structure_string": "K32 Sn8 O24\n1.0\n6.588966 0.000000 0.000000\n0.000000 11.506977 0.000000\n0.000000 0.000000 19.115674\nK Sn O\n32 8 24\ndirect\n0.876183 0.323909 0.345192 K\n0.376183 0.176091 0.654808 K\n0.123817 0.823909 0.154808 K\n0.623817 0.676091 0.845192 K\n0.123817 0.676091 0.654808 K\n0.623817 0.823909 0.345192 K\n0.876183 0.176091 0.845192 K\n0.376183 0.323909 0.154808 K\n0.744615 0.054744 0.464210 K\n0.244615 0.445256 0.535790 K\n0.255385 0.554744 0.035790 K\n0.755385 0.945256 0.964210 K\n0.255385 0.945256 0.535790 K\n0.755385 0.554744 0.464210 K\n0.744615 0.445256 0.964210 K\n0.244615 0.054744 0.035790 K\n0.730963 0.188083 0.056759 K\n0.230963 0.311917 0.943241 K\n0.269037 0.688083 0.443241 K\n0.769037 0.811917 0.556759 K\n0.269037 0.811917 0.943241 K\n0.769037 0.688083 0.056759 K\n0.730963 0.311917 0.556759 K\n0.230963 0.188083 0.443241 K\n0.545133 0.110382 0.295839 K\n0.045133 0.389618 0.704161 K\n0.454867 0.610382 0.204161 K\n0.954867 0.889618 0.795839 K\n0.454867 0.889618 0.704161 K\n0.954867 0.610382 0.295839 K\n0.545133 0.389618 0.795839 K\n0.045133 0.110382 0.204161 K\n0.892451 0.433538 0.148852 Sn\n0.392451 0.066462 0.851148 Sn\n0.107549 0.933538 0.351148 Sn\n0.607549 0.566462 0.648852 Sn\n0.107549 0.566462 0.851148 Sn\n0.607549 0.933538 0.148852 Sn\n0.892451 0.066462 0.648852 Sn\n0.392451 0.433538 0.351148 Sn\n0.959408 0.094329 0.344353 O\n0.459408 0.405671 0.655647 O\n0.040592 0.594329 0.155647 O\n0.540592 0.905671 0.844353 O\n0.040592 0.905671 0.655647 O\n0.540592 0.594329 0.344353 O\n0.959408 0.405671 0.844353 O\n0.459408 0.094329 0.155647 O\n0.624261 0.481730 0.099317 O\n0.124261 0.018270 0.900683 O\n0.375739 0.981730 0.400683 O\n0.875739 0.518270 0.599317 O\n0.375739 0.518270 0.900683 O\n0.875739 0.981730 0.099317 O\n0.624261 0.018270 0.599317 O\n0.124261 0.481730 0.400683 O\n0.543696 0.352738 0.433723 O\n0.043696 0.147262 0.566277 O\n0.456304 0.852738 0.066277 O\n0.956304 0.647262 0.933723 O\n0.456304 0.647262 0.566277 O\n0.956304 0.852738 0.433723 O\n0.543696 0.147262 0.933723 O\n0.043696 0.352738 0.066277 O\n",
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"formula_full": "K32 Sn8 O24",
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{
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"structure_string": "Si6 O12\n1.0\n2.517228 7.049813 0.000000\n-2.517228 7.049813 0.000000\n0.000000 5.620053 6.948767\nSi O\n6 12\ndirect\n0.066816 0.599249 0.658567 Si\n0.400751 0.933184 0.841433 Si\n0.933184 0.400751 0.341433 Si\n0.599249 0.066816 0.158567 Si\n0.979341 0.020659 0.250000 Si\n0.020659 0.979341 0.750000 Si\n0.861596 0.280742 0.298184 O\n0.719258 0.138404 0.201816 O\n0.138404 0.719258 0.701816 O\n0.280742 0.861596 0.798184 O\n0.068967 0.734399 0.433628 O\n0.265601 0.931033 0.066372 O\n0.678987 0.754067 0.299835 O\n0.245933 0.321013 0.200165 O\n0.321013 0.245933 0.700165 O\n0.754067 0.678987 0.799835 O\n0.734399 0.068967 0.933628 O\n0.931033 0.265601 0.566372 O\n",
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{
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"created_at": "2022-09-04T14:39:26.964596Z",
"structure_string": "Ba4 Gd8 Se16\n1.0\n4.276737 0.000000 0.000000\n0.000000 12.933081 0.000000\n0.000000 0.000000 15.345729\nBa Gd Se\n4 8 16\ndirect\n0.250000 0.756272 0.337046 Ba\n0.250000 0.256272 0.162954 Ba\n0.750000 0.243728 0.662954 Ba\n0.750000 0.743728 0.837046 Ba\n0.250000 0.432833 0.389913 Gd\n0.250000 0.932833 0.110087 Gd\n0.750000 0.567167 0.610087 Gd\n0.750000 0.067167 0.889913 Gd\n0.250000 0.419762 0.900119 Gd\n0.250000 0.919762 0.599881 Gd\n0.750000 0.580238 0.099881 Gd\n0.750000 0.080238 0.400119 Gd\n0.250000 0.206900 0.831123 Se\n0.250000 0.706900 0.668877 Se\n0.750000 0.793100 0.168877 Se\n0.750000 0.293100 0.331123 Se\n0.250000 0.127097 0.524927 Se\n0.250000 0.627097 0.975073 Se\n0.750000 0.872903 0.475073 Se\n0.750000 0.372903 0.024927 Se\n0.250000 0.524034 0.216072 Se\n0.250000 0.024034 0.283928 Se\n0.750000 0.475966 0.783928 Se\n0.750000 0.975966 0.716072 Se\n0.250000 0.417978 0.577509 Se\n0.250000 0.917978 0.922491 Se\n0.750000 0.582022 0.422491 Se\n0.750000 0.082022 0.077509 Se\n",
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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:34:43.574000Z",
"spacegroup": 161
},
{
"id": "mp-1245238",
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"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "S-Zn",
"density": 3.344412000549962,
"density_atomic": 0.04132490681351991,
"volume": 2419.8481668997706,
"volume_molar": 14.572666278898392,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
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"energy_per_atom": -3.3011284097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.96284097,
"band_gap": 1.2894,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.121000Z",
"spacegroup": 1
},
{
"id": "mp-1031915",
"created_at": "2022-09-04T14:46:32.422923Z",
"structure_string": "Y1 Mg6 Cd1 O8\n1.0\n9.048903 0.000000 0.000000\n0.000000 4.518498 0.000000\n0.000000 0.000000 4.518498\nY Mg Cd O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.270815 0.000000 0.500000 Mg\n0.729185 0.000000 0.500000 Mg\n0.270815 0.500000 0.000000 Mg\n0.729185 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Cd\n0.259474 0.000000 0.000000 O\n0.740526 0.000000 -0.000000 O\n0.275966 0.500000 0.500000 O\n0.724034 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Cd-Mg-O-Y",
"density": 4.270595548200802,
"density_atomic": 0.08660358317410884,
"volume": 184.74986153671514,
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"formula_full": "Y1 Mg6 Cd1 O8",
"formula_reduced": "YMg6CdO8",
"formula_anonymous": "ABC6D8",
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"updated_at": "2021-11-28T01:37:31.104000Z",
"spacegroup": 123
}
]
}