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{
"id": "jvasp-86302",
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"structure_string": "Ba2 Sb4 Au4\n1.0\n4.902297 0.000000 0.000000\n0.000000 5.017059 -0.093455\n0.000000 0.012581 11.107790\nBa Sb Au\n2 4 4\ndirect\n0.250000 0.261390 0.756538 Ba\n0.750000 0.738610 0.243462 Ba\n0.750000 0.246820 0.501172 Sb\n0.250000 0.753180 0.498827 Sb\n0.250000 0.198110 0.123062 Sb\n0.750000 0.801890 0.876938 Sb\n0.750000 0.304155 0.000554 Au\n0.750000 0.746567 0.631508 Au\n0.250000 0.253434 0.368492 Au\n0.250000 0.695845 0.999445 Au\n",
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{
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"structure_string": "Ba2 Sb4 Au4\n1.0\n4.902297 0.000000 0.000000\n0.000000 5.017059 -0.093455\n0.000000 0.012581 11.107790\nBa Sb Au\n2 4 4\ndirect\n0.250000 0.261390 0.756538 Ba\n0.750000 0.738610 0.243462 Ba\n0.750000 0.246820 0.501172 Sb\n0.250000 0.753180 0.498827 Sb\n0.250000 0.198110 0.123062 Sb\n0.750000 0.801890 0.876938 Sb\n0.750000 0.304155 0.000554 Au\n0.750000 0.746567 0.631508 Au\n0.250000 0.253434 0.368492 Au\n0.250000 0.695845 0.999445 Au\n",
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{
"id": "jvasp-99415",
"created_at": "2022-09-04T14:36:38.819094Z",
"updated_at": "2022-09-04T14:36:38.819109Z",
"structure_string": "Rb2 Tb1 Cu1 Cl6\n1.0\n6.307670 -0.000000 3.641735\n2.102557 5.946928 3.641735\n-0.000000 -0.000000 7.283470\nTb Rb Cu Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Cu\n0.744784 0.255216 0.255215 Cl\n0.255216 0.255216 0.744783 Cl\n0.255217 0.744784 0.744783 Cl\n0.255217 0.744784 0.255215 Cl\n0.744784 0.255216 0.744783 Cl\n0.744784 0.744784 0.255215 Cl\n",
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"formula_full": "Rb2 Tb1 Cu1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-122615",
"created_at": "2022-09-04T14:38:54.801595Z",
"updated_at": "2022-09-04T14:38:54.801621Z",
"structure_string": "Tc1 Sn7\n1.0\n6.488901 -0.000000 0.000000\n0.000000 6.488901 0.000000\n-0.000000 -0.000000 6.488901\nTc Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Tc\n0.232631 0.232631 0.732631 Sn\n0.000000 0.500000 0.000000 Sn\n0.232631 0.767369 0.267369 Sn\n0.500000 0.000000 0.000000 Sn\n0.767369 0.232631 0.267369 Sn\n0.500000 0.500000 0.500000 Sn\n0.767369 0.767369 0.732631 Sn\n",
"nsites": 8,
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"elements": [
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},
{
"id": "jvasp-12727",
"created_at": "2022-09-04T14:37:07.504899Z",
"updated_at": "2022-09-04T14:37:07.504909Z",
"structure_string": "Sn4 I2 F6\n1.0\n4.342903 -0.000000 0.000000\n-2.171451 6.941937 -0.000000\n-0.000000 -0.000000 9.062977\nSn I F\n4 2 6\ndirect\n0.638396 0.276852 0.714161 Sn\n0.638455 0.276852 0.285839 Sn\n0.361545 0.723149 0.785839 Sn\n0.361604 0.723149 0.214161 Sn\n0.013736 0.027471 0.000000 I\n0.986264 0.972529 0.500000 I\n0.708267 0.416534 0.500000 F\n0.291732 0.583466 0.000000 F\n0.208039 0.415938 0.705391 F\n0.792101 0.584063 0.794609 F\n0.207899 0.415938 0.294609 F\n0.791961 0.584063 0.205391 F\n",
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"volume": 273.23207181879746,
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"formula_full": "Sn4 I2 F6",
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{
"id": "jvasp-122610",
"created_at": "2022-09-04T14:38:54.201095Z",
"updated_at": "2022-09-04T14:38:54.201123Z",
"structure_string": "Si1 Sn7\n1.0\n6.489066 -0.000000 -0.000000\n-0.000000 6.489066 0.000000\n0.000000 -0.000000 6.489066\nSi Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Si\n0.238908 0.238908 0.738908 Sn\n0.000000 0.500000 0.000000 Sn\n0.238908 0.761092 0.261092 Sn\n0.500000 0.000000 0.000000 Sn\n0.761092 0.238908 0.261092 Sn\n0.500000 0.500000 0.500000 Sn\n0.761092 0.761092 0.738908 Sn\n",
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{
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"created_at": "2022-09-04T14:37:14.714449Z",
"updated_at": "2022-09-04T14:37:14.714469Z",
"structure_string": "Y2 Mg2 Se6\n1.0\n6.913099 0.059370 2.091139\n-3.226581 6.114216 2.091139\n0.041449 0.069412 6.482840\nY Mg Se\n2 2 6\ndirect\n0.772381 0.772381 0.206369 Y\n0.227620 0.227620 0.793631 Y\n0.329781 0.670220 -0.000000 Mg\n0.670220 0.329781 0.000000 Mg\n0.188994 0.879157 0.222574 Se\n0.811007 0.120844 0.777426 Se\n0.120844 0.811007 0.777426 Se\n0.879156 0.188993 0.222574 Se\n0.593711 0.593711 0.701190 Se\n0.406289 0.406289 0.298810 Se\n",
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"formula_full": "Y2 Mg2 Se6",
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"formula_anonymous": "ABC3",
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"spacegroup": 12
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{
"id": "jvasp-64843",
"created_at": "2022-09-04T14:36:16.301367Z",
"updated_at": "2022-09-04T14:36:16.301396Z",
"structure_string": "Ba4 Ti1 Br1\n1.0\n-0.000000 5.150834 5.150834\n5.150834 -0.000000 5.150834\n5.150834 5.150834 -0.000000\nBa Ti Br\n4 1 1\ndirect\n0.123399 0.625533 0.625533 Ba\n0.625533 0.625533 0.625533 Ba\n0.625533 0.123399 0.625533 Ba\n0.625533 0.625533 0.123399 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Br\n",
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"Br"
],
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"volume": 273.31449008384055,
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"formula_full": "Ba4 Ti1 Br1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-109485",
"created_at": "2022-09-04T14:38:12.141785Z",
"updated_at": "2022-09-04T14:38:12.141808Z",
"structure_string": "Na2 Ga1 Hg1 Cl6\n1.0\n6.308540 -0.000000 3.642237\n2.102847 5.947748 3.642237\n-0.000000 -0.000000 7.284474\nNa Ga Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.766045 0.233955 0.233955 Cl\n0.233955 0.233955 0.766044 Cl\n0.233956 0.766045 0.766044 Cl\n0.233956 0.766045 0.233955 Cl\n0.766045 0.233955 0.766045 Cl\n0.766045 0.766045 0.233955 Cl\n",
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{
"id": "jvasp-12029",
"created_at": "2022-09-04T14:37:06.843948Z",
"updated_at": "2022-09-04T14:37:06.843967Z",
"structure_string": "Mn2 Sb2 Se4 I2\n1.0\n4.059568 0.000000 -0.000000\n-2.029784 6.677579 -0.165566\n-0.000000 -0.027821 10.084324\nMn Sb Se I\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.708302 0.416601 0.313777 Sb\n0.291700 0.583400 0.686222 Sb\n0.071708 0.143414 0.257874 Se\n0.363552 0.727102 0.443064 Se\n0.928294 0.856586 0.742126 Se\n0.636450 0.272898 0.556935 Se\n0.635632 0.271263 0.926169 I\n0.364370 0.728738 0.073831 I\n",
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{
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"created_at": "2022-09-04T14:37:06.108859Z",
"updated_at": "2022-09-04T14:37:06.108889Z",
"structure_string": "Mo3 Se6\n1.0\n3.327024 -0.000000 0.000000\n-1.663513 2.881288 0.000000\n0.000000 0.000000 28.515684\nMo Se\n3 6\ndirect\n0.666667 0.333333 0.349294 Mo\n0.333333 0.666668 0.118450 Mo\n0.333333 0.666668 0.580137 Mo\n0.333333 0.666668 0.407983 Se\n0.666667 0.333333 0.177150 Se\n0.666667 0.333333 0.638762 Se\n0.333333 0.666668 0.290605 Se\n0.666667 0.333333 0.059825 Se\n0.666667 0.333333 0.521438 Se\n",
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{
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"structure_string": "Ba2 Be4 Si4 O14\n1.0\n4.704848 0.000000 0.000000\n0.000000 4.954302 0.000000\n0.000000 0.000000 11.728969\nBa Be Si O\n2 4 4 14\ndirect\n0.007442 0.202058 0.000000 Ba\n0.507442 0.797942 0.500000 Ba\n0.518036 0.168594 0.250752 Be\n0.018036 0.831406 0.249248 Be\n0.518036 0.168594 0.749248 Be\n0.018036 0.831406 0.750752 Be\n0.031011 0.325808 0.371405 Si\n0.531011 0.674192 0.128595 Si\n0.531011 0.674192 0.871405 Si\n0.031011 0.325808 0.628595 Si\n0.868898 0.134326 0.724074 O\n0.368898 0.865674 0.775927 O\n0.961683 0.646575 0.361330 O\n0.461683 0.353424 0.138670 O\n0.461683 0.353424 0.861330 O\n0.961683 0.646575 0.638670 O\n0.919563 0.222694 0.500000 O\n0.372073 0.271664 0.366912 O\n0.872073 0.728336 0.866912 O\n0.372073 0.271664 0.633088 O\n0.868898 0.134326 0.275927 O\n0.419562 0.777306 0.000000 O\n0.872073 0.728336 0.133088 O\n0.368898 0.865674 0.224074 O\n",
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}