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{
"id": "jvasp-119959",
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"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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{
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{
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"structure_string": "Ba2 Se1\n1.0\n4.375748 0.000000 0.000000\n0.000000 4.350010 0.000000\n0.000000 0.000000 8.590403\nBa Se\n2 1\ndirect\n-0.033328 0.000000 0.740880 Ba\n-0.033328 0.000000 0.259120 Ba\n0.466657 0.000000 0.000000 Se\n",
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{
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"updated_at": "2022-09-04T14:38:34.218784Z",
"structure_string": "Ba8 Si4\n1.0\n5.380712 0.000000 0.000000\n0.000000 8.415707 0.000000\n0.000000 0.000000 10.148791\nBa Si\n8 4\ndirect\n0.750000 0.478627 0.672730 Ba\n0.250000 0.521373 0.327270 Ba\n0.750000 0.978627 0.827270 Ba\n0.250000 0.021373 0.172730 Ba\n0.250000 0.146911 0.582738 Ba\n0.750000 0.853089 0.417262 Ba\n0.250000 0.646912 0.917262 Ba\n0.750000 0.353089 0.082738 Ba\n0.250000 0.748237 0.602256 Si\n0.750000 0.251764 0.397744 Si\n0.250000 0.248237 0.897744 Si\n0.750000 0.751764 0.102256 Si\n",
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"volume": 459.56258424311466,
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"formula_full": "Ba8 Si4",
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{
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"created_at": "2022-09-04T14:37:59.656937Z",
"updated_at": "2022-09-04T14:37:59.656963Z",
"structure_string": "Ba4 Si10 N16\n1.0\n5.831452 0.000000 0.000000\n0.000000 7.019025 0.000000\n0.000000 0.000000 9.463898\nBa Si N\n4 10 16\ndirect\n0.500000 0.121599 0.132275 Ba\n0.000000 0.878402 0.632275 Ba\n0.500000 0.145553 0.499610 Ba\n0.000000 0.854448 -0.000390 Ba\n0.250944 0.663597 0.320856 Si\n0.249056 0.336404 0.820856 Si\n0.749056 0.663597 0.320856 Si\n0.000000 0.052316 0.322473 Si\n0.750944 0.336404 0.820856 Si\n0.000000 0.419330 0.539416 Si\n0.500000 0.580671 0.039416 Si\n0.000000 0.399555 0.103477 Si\n0.500000 0.600446 0.603477 Si\n0.500000 0.947685 0.822473 Si\n0.253245 0.553722 0.493232 N\n0.238405 0.905144 0.330370 N\n0.261595 0.094857 0.830371 N\n0.761594 0.905144 0.330370 N\n0.738405 0.094857 0.830371 N\n0.246755 0.446278 0.993232 N\n0.753245 0.446278 0.993232 N\n0.500000 0.580564 0.229574 N\n0.000000 0.576180 0.235412 N\n0.500000 0.423821 0.735413 N\n0.000000 0.175222 0.164723 N\n0.500000 0.824779 0.664724 N\n0.000000 0.419437 0.729575 N\n0.000000 0.198035 0.471165 N\n0.746755 0.553722 0.493232 N\n0.500000 0.801965 0.971165 N\n",
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{
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"created_at": "2022-09-04T14:36:14.594477Z",
"updated_at": "2022-09-04T14:36:14.594511Z",
"structure_string": "Ba8 Si4 O16\n1.0\n5.838222 0.000000 0.000000\n0.000000 7.571656 0.000000\n0.000000 0.000000 10.295931\nBa Si O\n8 4 16\ndirect\n0.750000 0.840319 0.914909 Ba\n0.750000 0.340318 0.585091 Ba\n0.250000 0.659682 0.414909 Ba\n0.750000 0.008531 0.306368 Ba\n0.250000 0.991469 0.693632 Ba\n0.750000 0.508531 0.193632 Ba\n0.250000 0.491469 0.806368 Ba\n0.250000 0.159682 0.085091 Ba\n0.750000 0.771518 0.579929 Si\n0.250000 0.228483 0.420071 Si\n0.750000 0.271517 0.920071 Si\n0.250000 0.728483 0.079929 Si\n0.250000 0.511437 0.084330 O\n0.750000 0.488563 0.915670 O\n0.981517 0.192358 0.849153 O\n0.750000 0.692094 0.429170 O\n0.250000 0.307906 0.570830 O\n0.750000 0.192094 0.070830 O\n0.250000 0.807907 0.929169 O\n0.981517 0.692358 0.650847 O\n0.481517 0.307642 0.349153 O\n0.518483 0.192358 0.849153 O\n0.018483 0.807643 0.150847 O\n0.018483 0.307642 0.349153 O\n0.518483 0.692358 0.650847 O\n0.481517 0.807643 0.150847 O\n0.750000 0.988563 0.584329 O\n0.250000 0.011437 0.415670 O\n",
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"density": 5.3521321991933055,
"density_atomic": 0.06152065181451842,
"volume": 455.1317187668712,
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"formula_full": "Ba8 Si4 O16",
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{
"id": "jvasp-11196",
"created_at": "2022-09-04T14:37:12.440724Z",
"updated_at": "2022-09-04T14:37:12.440750Z",
"structure_string": "Ba4 Si2 Se8\n1.0\n0.000000 6.945584 0.062333\n7.068939 0.000000 0.000000\n0.000000 -2.963601 -8.751413\nBa Si Se\n4 2 8\ndirect\n0.704573 0.750000 0.918629 Ba\n0.295427 0.250000 0.081371 Ba\n0.790075 0.750000 0.457619 Ba\n0.209925 0.250000 0.542381 Ba\n0.199702 0.750000 0.285279 Si\n0.800298 0.250000 0.714721 Si\n0.988379 0.005757 0.223312 Se\n0.011621 0.505757 0.776688 Se\n0.643546 0.250000 0.451946 Se\n0.356454 0.750000 0.548054 Se\n0.589656 0.250000 0.861130 Se\n0.410343 0.750000 0.138870 Se\n0.988379 0.494243 0.223312 Se\n0.011621 0.994243 0.776688 Se\n",
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"density": 4.795736647944426,
"density_atomic": 0.032682009032395494,
"volume": 428.37023838169597,
"volume_molar": 18.42647052092377,
"formula_full": "Ba4 Si2 Se8",
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"spacegroup": 11
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{
"id": "jvasp-11197",
"created_at": "2022-09-04T14:37:13.243461Z",
"updated_at": "2022-09-04T14:37:13.243488Z",
"structure_string": "Ba4 Si2 Te8\n1.0\n0.000000 7.586619 0.006723\n7.629289 0.000000 0.000000\n0.000000 -3.077000 -9.130588\nBa Si Te\n4 2 8\ndirect\n0.724881 0.750000 0.926702 Ba\n0.275119 0.250000 0.073299 Ba\n0.777321 0.750000 0.447892 Ba\n0.222680 0.250000 0.552109 Ba\n0.210156 0.750000 0.293896 Si\n0.789844 0.250000 0.706105 Si\n0.990911 0.008430 0.231954 Te\n0.009089 0.508430 0.768047 Te\n0.622314 0.250000 0.431255 Te\n0.377686 0.750000 0.568745 Te\n0.595207 0.250000 0.877853 Te\n0.404793 0.750000 0.122148 Te\n0.990911 0.491570 0.231954 Te\n0.009089 0.991570 0.768047 Te\n",
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{
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"created_at": "2022-09-04T14:37:34.974038Z",
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"structure_string": "Ba2 Sm1 Mo1 O6\n1.0\n5.231728 0.000000 -3.013451\n-1.735735 4.935402 -3.013451\n-0.006059 -0.008553 6.037674\nBa Sm Mo O\n2 1 1 6\ndirect\n0.250000 0.750000 0.499999 Ba\n0.750001 0.250001 0.500000 Ba\n0.500001 0.500001 0.000000 Sm\n0.000000 0.000000 0.000000 Mo\n0.768852 0.768851 0.000002 O\n0.231151 0.768851 0.000001 O\n0.768851 0.231149 0.000000 O\n0.231150 0.231149 0.000001 O\n0.231145 0.231144 0.462289 O\n0.768855 0.768854 0.537711 O\n",
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"structure_string": "Ba2 Sm1 Nb1 O6\n1.0\n5.288363 -0.000000 3.053238\n1.762788 4.985917 3.053238\n-0.000000 -0.000000 6.106476\nBa Sm Nb O\n2 1 1 6\ndirect\n0.750000 0.750001 0.750001 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500001 Sm\n0.000000 0.000000 0.000000 Nb\n0.234241 0.765760 0.765760 O\n0.234241 0.765760 0.234241 O\n0.765759 0.234241 0.765760 O\n0.234241 0.234241 0.765760 O\n0.765759 0.234241 0.234241 O\n0.765759 0.765760 0.234241 O\n",
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"formula_full": "Ba2 Sm1 Nb1 O6",
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"structure_string": "Ba2 Sm1 Re1 O6\n1.0\n5.224443 -0.000000 3.016333\n1.741481 4.925652 3.016333\n0.000000 0.000000 6.032666\nBa Sm Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Re\n0.231508 0.768491 0.768492 O\n0.231508 0.768491 0.231508 O\n0.768491 0.231508 0.768492 O\n0.231508 0.231508 0.768492 O\n0.768491 0.231508 0.231508 O\n0.768491 0.768491 0.231508 O\n",
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{
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"structure_string": "Ba2 Sm1 Sb1 O6\n1.0\n5.262948 0.000000 3.038564\n1.754316 4.961955 3.038564\n-0.000000 -0.000000 6.077129\nBa Sm Sb O\n2 1 1 6\ndirect\n0.750001 0.750001 0.749998 Ba\n0.250000 0.250000 0.249999 Ba\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.499999 Sb\n0.265810 0.734191 0.734189 O\n0.265810 0.734191 0.265808 O\n0.734191 0.265810 0.734190 O\n0.265810 0.265810 0.734190 O\n0.734191 0.265810 0.265808 O\n0.734191 0.734191 0.265808 O\n",
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}