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{
"id": "jvasp-16196",
"created_at": "2022-09-04T14:35:50.080857Z",
"updated_at": "2022-09-04T14:35:50.080894Z",
"structure_string": "Ba4 Sb2\n1.0\n5.025206 -0.000000 -1.367378\n-0.372069 5.011412 -1.367378\n0.073959 0.079653 10.189475\nBa Sb\n4 2\ndirect\n0.319422 0.319421 0.638843 Ba\n0.680579 0.680578 0.361157 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.865913 0.865911 0.731823 Sb\n0.134088 0.134088 0.268177 Sb\n",
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"elements": [
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{
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"structure_string": "Ba3 Sb1\n1.0\n5.489209 -0.000000 0.000000\n0.000000 5.489209 0.000000\n-0.000000 -0.000000 5.489209\nBa Sb\n3 1\ndirect\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n",
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"volume": 165.39763684717113,
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"formula_full": "Ba3 Sb1",
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{
"id": "jvasp-22458",
"created_at": "2022-09-04T14:38:32.533292Z",
"updated_at": "2022-09-04T14:38:32.533300Z",
"structure_string": "Ba10 Sb6\n1.0\n5.048711 -8.744624 0.000000\n5.048711 8.744624 0.000000\n-0.000000 0.000000 7.754844\nBa Sb\n10 6\ndirect\n0.743375 0.000000 0.250000 Ba\n0.256624 0.000000 0.750000 Ba\n0.743375 0.743375 0.750000 Ba\n0.000000 0.743375 0.250000 Ba\n0.256624 0.256624 0.250000 Ba\n0.000000 0.256624 0.750000 Ba\n0.333333 0.666667 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.000000 0.389816 0.250000 Sb\n0.389816 0.389816 0.750000 Sb\n0.610183 0.000000 0.750000 Sb\n0.389816 0.000000 0.250000 Sb\n0.610183 0.610183 0.250000 Sb\n0.000000 0.610183 0.750000 Sb\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ba-Sb",
"density": 5.101936252441848,
"density_atomic": 0.023366586289857612,
"volume": 684.7384466658223,
"volume_molar": 25.772445685033336,
"formula_full": "Ba10 Sb6",
"formula_reduced": "Ba5Sb3",
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"energy_above_hull": 0.39062976875,
"spacegroup": 193
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{
"id": "jvasp-15703",
"created_at": "2022-09-04T14:36:12.993367Z",
"updated_at": "2022-09-04T14:36:12.993401Z",
"structure_string": "Ba2 Sb6\n1.0\n6.243836 -0.009850 1.969935\n1.681136 6.533786 1.626544\n-0.005526 0.007836 6.939895\nBa Sb\n2 6\ndirect\n0.178491 0.664729 0.664727 Ba\n0.821509 0.335273 0.335272 Ba\n0.295938 0.143896 0.579860 Sb\n0.704062 0.420141 0.856104 Sb\n0.270349 0.014812 0.014812 Sb\n0.729652 0.985189 0.985187 Sb\n0.295938 0.579860 0.143895 Sb\n0.704063 0.856106 0.420140 Sb\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ba-Sb",
"density": 5.892982157210607,
"density_atomic": 0.028243433186688403,
"volume": 283.25168357260947,
"volume_molar": 21.322268862265425,
"formula_full": "Ba2 Sb6",
"formula_reduced": "BaSb3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.9958685675,
"spacegroup": 12
},
{
"id": "jvasp-85489",
"created_at": "2022-09-04T14:35:51.704920Z",
"updated_at": "2022-09-04T14:35:51.704949Z",
"structure_string": "Ba2 Sb4\n1.0\n4.468351 0.000000 0.000000\n0.000000 5.083877 -1.046946\n0.000000 -0.008019 9.482655\nBa Sb\n2 4\ndirect\n0.250000 0.416817 0.286891 Ba\n0.750000 0.583183 0.713109 Ba\n0.250000 0.043244 0.605380 Sb\n0.750000 0.956756 0.394620 Sb\n0.250000 0.826130 0.021184 Sb\n0.750000 0.173870 0.978816 Sb\n",
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"elements": [
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"density": 5.87263494119191,
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"volume": 215.37566296230764,
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"formula_full": "Ba2 Sb4",
"formula_reduced": "BaSb2",
"formula_anonymous": "AB2",
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"spacegroup": 11
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{
"id": "jvasp-78510",
"created_at": "2022-09-04T14:37:12.326326Z",
"updated_at": "2022-09-04T14:37:12.326345Z",
"structure_string": "Ba1 Sb2\n1.0\n-0.133171 0.000000 4.679036\n-2.558899 4.591623 -0.072818\n-2.558899 -4.591623 -0.072818\nBa Sb\n1 2\ndirect\n-0.000000 0.000000 0.500000 Ba\n0.500000 0.339637 0.160363 Sb\n0.500000 0.660363 0.839637 Sb\n",
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"elements": [
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"volume": 110.04171450817894,
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"formula_full": "Ba1 Sb2",
"formula_reduced": "BaSb2",
"formula_anonymous": "AB2",
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"spacegroup": 65
},
{
"id": "jvasp-10463",
"created_at": "2022-09-04T14:37:15.606894Z",
"updated_at": "2022-09-04T14:37:15.606913Z",
"structure_string": "Ba10 Sb8\n1.0\n8.104133 -0.000000 -4.118959\n-0.000000 9.133181 -0.000000\n-0.011485 0.000000 10.009406\nBa Sb\n10 8\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.475577 0.834081 0.290909 Ba\n0.684668 0.665919 0.709092 Ba\n0.975576 0.665919 0.290909 Ba\n0.184668 0.834081 0.709092 Ba\n0.524424 0.165919 0.709092 Ba\n0.315332 0.334081 0.290909 Ba\n0.000000 0.000000 0.000000 Ba\n0.024424 0.334081 0.709092 Ba\n0.815332 0.165919 0.290909 Ba\n0.699561 0.500000 0.399124 Sb\n0.800439 0.000000 0.600877 Sb\n0.300439 0.500000 0.600877 Sb\n0.199561 0.000000 0.399124 Sb\n0.114901 0.614800 -0.000000 Sb\n0.614901 0.885200 -0.000000 Sb\n0.385098 0.114800 -0.000000 Sb\n0.885098 0.385200 -0.000000 Sb\n",
"nsites": 18,
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"elements": [
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"density": 5.264333127698285,
"density_atomic": 0.02431022182643174,
"volume": 740.4292782071271,
"volume_molar": 24.772051867714,
"formula_full": "Ba10 Sb8",
"formula_reduced": "Ba5Sb4",
"formula_anonymous": "A4B5",
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"spacegroup": 64
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{
"id": "jvasp-36483",
"created_at": "2022-09-04T14:37:33.659958Z",
"updated_at": "2022-09-04T14:37:33.659977Z",
"structure_string": "Ba3 Sb2\n1.0\n6.451010 -0.000000 -0.000000\n-0.000000 6.451010 -0.000000\n0.000000 -0.000000 6.451010\nBa Sb\n3 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 5,
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"elements": [
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"density": 4.054518727099508,
"density_atomic": 0.01862459591754034,
"volume": 268.46220031496534,
"volume_molar": 32.33434318072075,
"formula_full": "Ba3 Sb2",
"formula_reduced": "Ba3Sb2",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.4041660220000002,
"spacegroup": 221
},
{
"id": "jvasp-94927",
"created_at": "2022-09-04T14:35:46.283380Z",
"updated_at": "2022-09-04T14:35:46.283406Z",
"structure_string": "Ba3 Sc4\n1.0\n-5.540827 0.000000 1.986086\n-3.126365 4.987098 0.000000\n-5.586116 -0.028391 -6.862267\nBa Sc\n3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.576230 0.576230 0.271313 Ba\n0.423771 0.423771 0.728687 Ba\n0.850460 0.850459 0.448624 Sc\n0.149542 0.149542 0.551376 Sc\n0.727323 0.727322 0.818035 Sc\n0.272679 0.272679 0.181965 Sc\n",
"nsites": 7,
"nelements": 2,
"elements": [
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"Sc"
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"chemical_system": "Ba-Sc",
"density": 4.008981456940602,
"density_atomic": 0.028556476380341905,
"volume": 245.1282821720524,
"volume_molar": 21.08852884995854,
"formula_full": "Ba3 Sc4",
"formula_reduced": "Ba3Sc4",
"formula_anonymous": "A3B4",
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"spacegroup": 166
},
{
"id": "jvasp-117625",
"created_at": "2022-09-04T14:38:51.928939Z",
"updated_at": "2022-09-04T14:38:51.928967Z",
"structure_string": "Ba3 Se1\n1.0\n4.338195 0.551697 -0.371328\n0.600346 -8.014236 -4.870288\n-0.123522 -4.571102 -8.208125\nBa Se\n3 1\ndirect\n0.908198 0.734557 0.053009 Ba\n0.408192 0.069940 0.387770 Ba\n0.408190 0.394445 0.714090 Ba\n0.908176 0.917532 0.237300 Se\n",
"nsites": 4,
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"elements": [
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"density": 4.2188973741306635,
"density_atomic": 0.020700486492502588,
"volume": 193.23217362300838,
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"formula_full": "Ba3 Se1",
"formula_reduced": "Ba3Se",
"formula_anonymous": "AB3",
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"spacegroup": 38
},
{
"id": "jvasp-117620",
"created_at": "2022-09-04T14:38:52.154606Z",
"updated_at": "2022-09-04T14:38:52.154629Z",
"structure_string": "Ba1 Se2\n1.0\n5.105974 -0.616452 -0.820855\n0.763709 -4.391448 -0.533618\n1.488982 -3.942298 -4.941100\nBa Se\n1 2\ndirect\n0.196017 0.004107 0.063358 Ba\n0.899850 0.004138 0.622769 Se\n0.492191 0.004076 0.503947 Se\n",
"nsites": 3,
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"elements": [
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"density": 5.143475805542901,
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"volume": 95.31865149790502,
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"formula_full": "Ba1 Se2",
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"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-119959",
"created_at": "2022-09-04T14:38:52.109104Z",
"updated_at": "2022-09-04T14:38:52.109128Z",
"structure_string": "Ba2 Se1\n1.0\n4.609607 0.663223 -0.231379\n-3.972507 -5.258002 -0.248070\n-0.413118 0.618059 -6.451593\nBa Se\n2 1\ndirect\n0.019601 0.458100 0.962010 Ba\n0.019663 0.958130 0.462115 Ba\n0.019549 0.958065 -0.037874 Se\n",
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"formula_full": "Ba2 Se1",
"formula_reduced": "Ba2Se",
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"spacegroup": 123
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}