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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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"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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"volume": 428.37023838169597,
"volume_molar": 18.42647052092377,
"formula_full": "Ba4 Si2 Se8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 11
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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",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ba-O-Si",
"density": 5.3521321991933055,
"density_atomic": 0.06152065181451842,
"volume": 455.1317187668712,
"volume_molar": 9.78881169555297,
"formula_full": "Ba8 Si4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-22439",
"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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"elements": [
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"density": 4.519365677491622,
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"volume": 387.367825217423,
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"formula_full": "Ba4 Si10 N16",
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"formula_anonymous": "A2B5C8",
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{
"id": "jvasp-10589",
"created_at": "2022-09-04T14:38:34.218754Z",
"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",
"nsites": 12,
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"elements": [
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"chemical_system": "Ba-Si",
"density": 4.375558707251155,
"density_atomic": 0.026111786319079105,
"volume": 459.56258424311466,
"volume_molar": 23.06292141951162,
"formula_full": "Ba8 Si4",
"formula_reduced": "Ba2Si",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6491668466666664,
"spacegroup": 62
},
{
"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",
"nsites": 3,
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"elements": [
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"density": 4.15806748591656,
"density_atomic": 0.021243899589741044,
"volume": 141.21701090362615,
"volume_molar": 28.347623912269714,
"formula_full": "Ba2 Se1",
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"formula_anonymous": "AB2",
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"spacegroup": 123
},
{
"id": "jvasp-119962",
"created_at": "2022-09-04T14:38:54.044445Z",
"updated_at": "2022-09-04T14:38:54.044468Z",
"structure_string": "Ba2 Se1\n1.0\n4.383440 0.000000 -0.552875\n0.000000 4.330845 0.000000\n-1.132864 0.000000 8.549292\nBa Se\n2 1\ndirect\n-0.165553 0.000000 -0.132436 Ba\n0.098886 0.000000 0.399102 Ba\n0.466667 0.000000 0.133334 Se\n",
"nsites": 3,
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"density_atomic": 0.018798499548515372,
"volume": 159.5872049392861,
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"formula_full": "Ba2 Se1",
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},
{
"id": "jvasp-119967",
"created_at": "2022-09-04T14:38:54.053044Z",
"updated_at": "2022-09-04T14:38:54.053066Z",
"structure_string": "Ba2 Se1\n1.0\n4.604289 0.576321 0.454824\n-3.715804 -8.460516 0.544500\n0.120741 2.255434 -4.080668\nBa Se\n2 1\ndirect\n0.522301 0.603729 0.521611 Ba\n0.522388 0.103692 0.521861 Ba\n0.022455 0.103730 0.021891 Se\n",
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{
"id": "jvasp-119965",
"created_at": "2022-09-04T14:38:53.693055Z",
"updated_at": "2022-09-04T14:38:53.693091Z",
"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",
"nsites": 3,
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"elements": [
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"density_atomic": 0.01834700410546806,
"volume": 163.51443444141887,
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"formula_full": "Ba2 Se1",
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{
"id": "jvasp-106665",
"created_at": "2022-09-04T14:36:47.701087Z",
"updated_at": "2022-09-04T14:36:47.701104Z",
"structure_string": "Ba2 Sc1 U1 O6\n1.0\n5.233554 -0.000000 3.021594\n1.744518 4.934242 3.021594\n-0.000000 -0.000000 6.043188\nBa Sc U 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 Sc\n0.000000 0.000000 0.000000 U\n0.747873 0.252126 0.252126 O\n0.252127 0.747873 0.747873 O\n0.252127 0.747873 0.252126 O\n0.747873 0.252126 0.747873 O\n0.252126 0.252126 0.747874 O\n0.747873 0.747873 0.252126 O\n",
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"density": 6.955066451943509,
"density_atomic": 0.06407914961356218,
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"formula_full": "Ba2 Sc1 U1 O6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-69138",
"created_at": "2022-09-04T14:36:17.278735Z",
"updated_at": "2022-09-04T14:36:17.278762Z",
"structure_string": "Ba2 Sc1 Tl1\n1.0\n0.000000 4.227989 4.227989\n4.227989 0.000000 4.227989\n4.227989 4.227989 0.000000\nBa Sc Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n",
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{
"id": "jvasp-108014",
"created_at": "2022-09-04T14:35:56.128576Z",
"updated_at": "2022-09-04T14:35:56.128596Z",
"structure_string": "Ba2 Sc1 Ta1 O6\n1.0\n5.073546 -0.000000 2.929213\n1.691182 4.783385 2.929213\n-0.000000 -0.000000 5.858427\nBa Sc Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750001 0.749999 Ba\n0.500000 0.500000 0.499999 Sc\n0.000000 0.000000 0.000000 Ta\n0.756897 0.243103 0.243102 O\n0.243103 0.756898 0.756897 O\n0.243103 0.756898 0.243102 O\n0.756897 0.243103 0.756897 O\n0.243103 0.243103 0.756897 O\n0.756897 0.756898 0.243102 O\n",
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"formula_full": "Ba2 Sc1 Ta1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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}