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"structure_string": "Ba4 Sc8 Te16\n1.0\n4.297208 0.000000 0.000000\n-0.000000 13.399938 0.000000\n0.000000 0.000000 15.640352\nBa Sc Te\n4 8 16\ndirect\n0.750000 0.762676 0.327772 Ba\n0.750000 0.262676 0.172228 Ba\n0.250000 0.737324 0.827771 Ba\n0.250000 0.237324 0.672228 Ba\n0.250000 0.580401 0.096480 Sc\n0.750000 0.419599 0.903520 Sc\n0.250000 0.056009 0.890365 Sc\n0.750000 0.919599 0.596480 Sc\n0.750000 0.943991 0.109635 Sc\n0.250000 0.556009 0.609635 Sc\n0.750000 0.443991 0.390365 Sc\n0.250000 0.080401 0.403520 Sc\n0.250000 0.878141 0.473729 Te\n0.750000 0.121859 0.526271 Te\n0.250000 0.378141 0.026271 Te\n0.750000 0.621859 0.973729 Te\n0.250000 0.797014 0.148997 Te\n0.750000 0.202986 0.851003 Te\n0.250000 0.297014 0.351003 Te\n0.250000 0.588149 0.426350 Te\n0.750000 0.411851 0.573650 Te\n0.750000 0.911851 0.926349 Te\n0.250000 0.971645 0.715533 Te\n0.750000 0.028355 0.284467 Te\n0.250000 0.471645 0.784467 Te\n0.750000 0.528355 0.215533 Te\n0.750000 0.702986 0.648997 Te\n0.250000 0.088149 0.073650 Te\n",
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},
{
"id": "jvasp-88857",
"created_at": "2022-09-04T14:35:48.506466Z",
"updated_at": "2022-09-04T14:35:48.506479Z",
"structure_string": "Mg8 Ge4 O16\n1.0\n4.963323 -0.000000 0.000000\n0.000000 6.064353 0.000000\n0.000000 0.000000 10.355273\nMg Ge O\n8 4 16\ndirect\n0.007307 0.750000 0.724239 Mg\n0.507307 0.250000 0.775760 Mg\n0.992692 0.250000 0.275760 Mg\n0.492692 0.750000 0.224240 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.937145 0.750000 0.404911 Ge\n0.062854 0.250000 0.595089 Ge\n0.562854 0.750000 0.904911 Ge\n0.437146 0.250000 0.095089 Ge\n0.291285 0.750000 0.408112 O\n0.791285 0.250000 0.091888 O\n0.235441 0.480447 0.664970 O\n0.769817 0.750000 0.560755 O\n0.269817 0.250000 0.939245 O\n0.230183 0.250000 0.439245 O\n0.730182 0.750000 0.060755 O\n0.735441 0.980447 0.835030 O\n0.235441 0.019553 0.664970 O\n0.264559 0.480447 0.164970 O\n0.764558 0.519553 0.335030 O\n0.264559 0.019553 0.164970 O\n0.764558 0.980447 0.335030 O\n0.735441 0.519553 0.835030 O\n0.208714 0.750000 0.908112 O\n0.708714 0.250000 0.591888 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ge-Mg-O",
"density": 3.947690658800275,
"density_atomic": 0.08983373702392697,
"volume": 311.6869110381357,
"volume_molar": 6.703651611861611,
"formula_full": "Mg8 Ge4 O16",
"formula_reduced": "Mg2GeO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
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{
"id": "jvasp-87155",
"created_at": "2022-09-04T14:35:48.457096Z",
"updated_at": "2022-09-04T14:35:48.457127Z",
"structure_string": "Be26 Sb2\n1.0\n6.312790 0.000000 3.644691\n2.104264 5.951756 3.644691\n-0.000000 -0.000000 7.289382\nBe Sb\n26 2\ndirect\n0.931839 0.285519 0.714481 Be\n0.068161 0.714482 0.285518 Be\n0.214481 0.431839 0.568161 Be\n0.431838 0.568162 0.214481 Be\n0.568161 0.214482 0.431839 Be\n0.214481 0.568162 0.785518 Be\n0.214481 0.785519 0.431839 Be\n0.785518 0.568162 0.431839 Be\n0.285518 0.714482 0.931838 Be\n0.285519 0.068161 0.714481 Be\n0.068160 0.931839 0.714481 Be\n0.714481 0.931839 0.285518 Be\n0.931838 0.714482 0.068161 Be\n0.714481 0.285519 0.068161 Be\n0.931839 0.068161 0.285518 Be\n0.068161 0.285519 0.931838 Be\n0.785518 0.431839 0.214481 Be\n0.431838 0.785519 0.568161 Be\n0.431839 0.214482 0.785518 Be\n0.568161 0.785519 0.214481 Be\n0.785518 0.214482 0.568161 Be\n0.568161 0.431839 0.785518 Be\n0.285518 0.931839 0.068161 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.714481 0.068161 0.931838 Be\n0.749999 0.750001 0.750000 Sb\n0.250000 0.250000 0.250000 Sb\n",
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],
"chemical_system": "Be-Sb",
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"formula_full": "Be26 Sb2",
"formula_reduced": "Be13Sb",
"formula_anonymous": "AB13",
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"spacegroup": 226
}
]
}