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{
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{
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{
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{
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"structure_string": "Ba12 B8 N16\n1.0\n4.262086 0.000000 0.000000\n0.000000 11.104663 0.000000\n0.000000 0.000000 14.832829\nBa B N\n12 8 16\ndirect\n0.903291 0.311996 0.386111 Ba\n0.096710 0.811996 0.113889 Ba\n0.596711 0.688004 0.886111 Ba\n0.773053 0.154932 0.092802 Ba\n0.273053 0.345068 0.907198 Ba\n0.226948 0.654932 0.407198 Ba\n0.726948 0.845068 0.592802 Ba\n0.651375 0.962143 0.329335 Ba\n0.151374 0.537857 0.670665 Ba\n0.348626 0.462143 0.170665 Ba\n0.848627 0.037857 0.829336 Ba\n0.403290 0.188004 0.613889 Ba\n0.596026 0.499886 0.520964 B\n0.096026 0.000114 0.479036 B\n0.903975 0.500113 0.020964 B\n0.403975 -0.000114 0.979037 B\n0.232853 0.858641 0.738528 B\n0.732854 0.641359 0.261472 B\n0.767148 0.358641 0.761472 B\n0.267147 0.141359 0.238528 B\n0.429802 0.399859 0.504674 N\n0.348819 0.966978 0.715270 N\n0.848820 0.533022 0.284730 N\n0.929803 0.100141 0.495326 N\n0.651182 0.466978 0.784730 N\n0.410139 0.245738 0.258362 N\n0.089861 0.754262 0.758363 N\n0.589862 0.745738 0.241638 N\n0.215527 0.889145 0.463235 N\n0.715527 0.610855 0.536765 N\n0.151181 0.033022 0.215270 N\n0.784474 0.389145 0.036765 N\n0.570199 0.899859 0.995326 N\n0.070198 0.600141 0.004674 N\n0.910140 0.254262 0.741638 N\n0.284474 0.110855 0.963235 N\n",
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{
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"created_at": "2022-09-04T14:36:51.740459Z",
"updated_at": "2022-09-04T14:36:51.740477Z",
"structure_string": "Ba6 B4 O12\n1.0\n4.806374 2.774961 4.471811\n-4.806374 2.774961 4.471811\n-0.000000 -5.549923 4.471811\nBa B O\n6 4 12\ndirect\n0.099073 0.750000 0.400928 Ba\n0.250000 0.599072 0.900927 Ba\n0.599072 0.900927 0.250000 Ba\n0.400928 0.099073 0.750000 Ba\n0.750000 0.400928 0.099072 Ba\n0.900927 0.250000 0.599072 Ba\n0.885899 0.885899 0.885899 B\n0.614100 0.614100 0.614100 B\n0.114100 0.114100 0.114100 B\n0.385900 0.385900 0.385900 B\n0.529165 0.237941 0.392353 O\n0.892353 0.737941 0.029165 O\n0.762059 0.607647 0.470835 O\n0.607647 0.470835 0.762059 O\n0.392353 0.529165 0.237941 O\n0.029166 0.892353 0.737941 O\n0.237941 0.392353 0.529165 O\n0.470835 0.762059 0.607647 O\n0.262059 0.970834 0.107647 O\n0.737941 0.029166 0.892353 O\n0.107647 0.262059 0.970834 O\n0.970834 0.107647 0.262059 O\n",
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{
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"created_at": "2022-09-04T14:37:13.832733Z",
"updated_at": "2022-09-04T14:37:13.832766Z",
"structure_string": "Ba6 B2 P2 O6\n1.0\n2.778755 -4.812945 -0.000000\n2.778755 4.812945 0.000000\n0.000000 -0.000000 13.543918\nBa B P O\n6 2 2 6\ndirect\n0.333334 0.666668 0.597325 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666668 0.333334 0.097325 Ba\n0.666668 0.333334 0.402676 Ba\n0.333334 0.666668 0.902676 Ba\n0.666668 0.333334 0.750000 B\n0.333334 0.666668 0.250000 B\n0.000000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.478271 0.521731 0.250000 O\n0.521731 0.043462 0.750000 O\n0.521731 0.478271 0.750000 O\n0.043462 0.521731 0.250000 O\n0.478271 0.956540 0.250000 O\n0.956540 0.478271 0.750000 O\n",
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"density_atomic": 0.044165638694884046,
"volume": 362.27258277719346,
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"formula_full": "Ba6 B2 P2 O6",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 194
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{
"id": "jvasp-34351",
"created_at": "2022-09-04T14:37:12.855452Z",
"updated_at": "2022-09-04T14:37:12.855478Z",
"structure_string": "Ba6 B2 P2 O14\n1.0\n2.780773 -4.816439 0.000000\n2.780773 4.816439 -0.000000\n0.000000 0.000000 14.775756\nBa B P O\n6 2 2 14\ndirect\n0.000000 0.000000 0.281155 Ba\n0.333332 0.666666 0.617953 Ba\n0.000000 0.000000 0.781155 Ba\n0.666666 0.333332 0.117953 Ba\n0.666666 0.333332 0.402391 Ba\n0.333332 0.666666 0.902391 Ba\n0.333332 0.666666 0.258960 B\n0.666666 0.333332 0.758960 B\n0.000000 0.000000 0.003446 P\n0.000000 0.000000 0.503446 P\n0.000000 0.000000 0.108131 O\n0.521623 0.043247 0.758308 O\n0.849011 0.698021 0.966582 O\n0.043247 0.521623 0.258307 O\n0.956752 0.478376 0.758308 O\n0.301978 0.150988 0.966582 O\n0.000000 0.000000 0.608131 O\n0.150988 0.301978 0.466582 O\n0.849011 0.150988 0.966582 O\n0.478376 0.521623 0.258307 O\n0.150988 0.849011 0.466582 O\n0.521623 0.478376 0.758308 O\n0.698021 0.849011 0.466582 O\n0.478376 0.956752 0.258307 O\n",
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{
"id": "jvasp-120848",
"created_at": "2022-09-04T14:38:53.327301Z",
"updated_at": "2022-09-04T14:38:53.327326Z",
"structure_string": "Ba3 Br1\n1.0\n7.931503 0.737326 -1.666788\n3.013599 -5.744073 -1.450276\n-2.037903 -0.082759 -3.899791\nBa Br\n3 1\ndirect\n0.207964 -0.016523 0.793857 Ba\n0.476643 0.349252 0.427178 Ba\n0.842336 0.665747 0.110775 Ba\n0.842290 0.165701 0.110493 Br\n",
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{
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"created_at": "2022-09-04T14:38:07.371115Z",
"updated_at": "2022-09-04T14:38:07.371140Z",
"structure_string": "Ba6 Br4 O4\n1.0\n0.000000 7.471254 -0.028817\n8.215894 0.000000 0.000000\n0.000000 -3.224382 -7.065624\nBa Br O\n6 4 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.405759 0.879085 0.769095 Ba\n0.594241 0.379085 0.730905 Ba\n0.405759 0.620915 0.269095 Ba\n0.594241 0.120915 0.230905 Ba\n0.185127 0.346404 0.926190 Br\n0.185127 0.153596 0.426190 Br\n0.814872 0.846404 0.573810 Br\n0.814872 0.653596 0.073810 Br\n0.341341 0.612496 0.567277 O\n0.658659 0.112497 0.932723 O\n0.341341 0.887503 0.067277 O\n0.658659 0.387503 0.432723 O\n",
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"structure_string": "Ba6 Ca2\n1.0\n8.512294 0.000000 0.000000\n-4.256147 7.371863 0.000000\n-0.000000 -0.000000 6.976221\nBa Ca\n6 2\ndirect\n0.168360 0.336719 0.250000 Ba\n0.663280 0.831640 0.250000 Ba\n0.168360 0.831640 0.250000 Ba\n0.831639 0.663281 0.750000 Ba\n0.336719 0.168360 0.750000 Ba\n0.831639 0.168360 0.750000 Ba\n0.333333 0.666666 0.750000 Ca\n0.666666 0.333333 0.250000 Ca\n",
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{
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"structure_string": "Ba3 Ca1\n1.0\n5.441503 -0.137501 -4.953261\n-1.154223 5.319458 -4.953261\n0.113761 0.137501 7.357432\nBa Ca\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n",
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"structure_string": "Ba6 Ca4 Si4 N12\n1.0\n4.956749 3.429990 -1.033020\n4.956749 -3.429990 -1.033020\n0.005290 0.000000 -13.412294\nBa Ca Si N\n6 4 4 12\ndirect\n0.404474 0.595526 0.250000 Ba\n0.595526 0.404474 0.750000 Ba\n0.798580 0.323285 0.007062 Ba\n0.676716 0.201421 0.492938 Ba\n0.201421 0.676716 0.992938 Ba\n0.323285 0.798580 0.507061 Ba\n0.091707 0.211341 0.282249 Ca\n0.788660 0.908294 0.217751 Ca\n0.908294 0.788660 0.717751 Ca\n0.211341 0.091707 0.782249 Ca\n0.630320 0.928374 0.920035 Si\n0.071626 0.369681 0.579964 Si\n0.928374 0.630320 0.420036 Si\n0.369681 0.071626 0.079964 Si\n0.227716 0.436809 0.661532 N\n0.983786 0.890203 0.369711 N\n0.109797 0.016214 0.130288 N\n0.016214 0.109797 0.630288 N\n0.890203 0.983786 0.869711 N\n0.197479 0.377006 0.446469 N\n0.622994 0.802522 0.053531 N\n0.802522 0.622994 0.553531 N\n0.377006 0.197479 0.946468 N\n0.772284 0.563192 0.338468 N\n0.436809 0.227716 0.161532 N\n0.563192 0.772284 0.838468 N\n",
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}