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{
"id": "jvasp-25634",
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"structure_string": "Ba4 Ca2 U2 O12\n1.0\n0.000000 6.208028 0.002653\n6.159079 0.000000 0.000000\n0.000000 -6.185932 -8.707640\nBa Ca U O\n4 2 2 12\ndirect\n0.245087 0.016984 0.250413 Ba\n0.754914 0.516984 0.249588 Ba\n0.754914 0.983017 0.749588 Ba\n0.245087 0.483016 0.750413 Ba\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.305457 0.489244 0.235699 O\n0.305457 0.010756 0.735699 O\n0.779682 0.283918 0.036279 O\n0.220319 0.716082 0.963722 O\n0.824311 0.758939 0.038578 O\n0.694544 0.510756 0.764301 O\n0.779682 0.216082 0.536279 O\n0.175690 0.258939 0.461422 O\n0.175690 0.241061 0.961422 O\n0.220319 0.783919 0.463722 O\n0.694544 0.989244 0.264301 O\n0.824311 0.741061 0.538578 O\n",
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{
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"structure_string": "Ba4 Ca2 V4 Cu2 F28\n1.0\n5.402758 0.000000 0.000000\n-2.701379 6.967356 -0.238559\n0.000000 -0.084567 14.907225\nBa Ca V Cu F\n4 2 4 2 28\ndirect\n0.743369 0.628032 0.876817 Ba\n0.884664 0.628032 0.376817 Ba\n0.115336 0.371968 0.623182 Ba\n0.256632 0.371968 0.123182 Ba\n0.572000 -0.000000 0.250000 Ca\n0.428000 -0.000000 0.750000 Ca\n0.106655 0.248282 0.876470 V\n0.858373 0.751718 0.623530 V\n0.893345 0.751718 0.123530 V\n0.141627 0.248283 0.376470 V\n0.500000 0.000000 0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.871673 0.287096 0.452829 F\n0.831506 0.487550 0.099617 F\n0.656044 0.487549 0.599616 F\n0.168297 0.754518 0.207718 F\n0.586221 0.754518 0.707718 F\n0.637985 0.680096 0.223122 F\n0.479931 0.104870 0.119033 F\n0.899857 0.181359 0.982184 F\n0.168495 0.512450 0.900383 F\n0.362015 0.319905 0.776877 F\n0.926333 0.010202 0.154806 F\n0.415423 0.287096 0.952829 F\n0.343956 0.512451 0.400383 F\n0.624938 0.104869 0.619033 F\n0.083869 0.010201 0.654806 F\n0.520069 0.895131 0.880967 F\n0.100143 0.818642 0.017816 F\n0.073667 0.989799 0.845194 F\n0.584577 0.712904 0.047171 F\n0.375062 0.895131 0.380967 F\n0.916131 0.989799 0.345194 F\n0.957890 0.319905 0.276878 F\n0.281502 0.181359 0.482184 F\n0.831703 0.245482 0.792282 F\n0.413779 0.245482 0.292282 F\n0.128327 0.712904 0.547171 F\n0.042110 0.680095 0.723122 F\n0.718498 0.818641 0.517815 F\n",
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"density_atomic": 0.0712958141046164,
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"formula_full": "Ba4 Ca2 V4 Cu2 F28",
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{
"id": "jvasp-23033",
"created_at": "2022-09-04T14:38:27.380562Z",
"updated_at": "2022-09-04T14:38:27.380575Z",
"structure_string": "Ba4 Ca4 Al4 F28\n1.0\n0.000000 5.378496 0.008176\n5.397450 0.000000 0.000000\n0.000000 -4.613393 -18.964103\nBa Ca Al F\n4 4 4 28\ndirect\n0.681470 0.761428 0.432515 Ba\n0.318531 0.761428 0.067484 Ba\n0.318531 0.238572 0.567484 Ba\n0.681470 0.238572 0.932515 Ba\n0.500000 0.321299 0.250000 Ca\n0.000000 0.794462 0.250000 Ca\n0.500001 0.678701 0.750000 Ca\n0.000000 0.205538 0.750000 Ca\n0.181513 0.774031 0.880525 Al\n0.818488 0.774031 0.619474 Al\n0.818488 0.225969 0.119474 Al\n0.181513 0.225969 0.380525 Al\n0.882465 0.138804 0.318754 F\n0.964304 0.407067 0.063681 F\n0.117536 0.861195 0.681245 F\n0.882465 0.861195 0.818754 F\n0.117536 0.138804 0.181245 F\n0.724617 0.361716 0.807698 F\n0.760772 0.486472 0.173693 F\n0.760772 0.513528 0.673693 F\n0.239229 0.513528 0.826306 F\n0.275384 0.361716 0.692301 F\n0.035697 0.407067 0.436319 F\n0.239229 0.486472 0.326306 F\n0.035697 0.592933 0.936319 F\n0.657399 0.969966 0.675771 F\n0.501744 0.718885 0.560350 F\n0.498257 0.718885 0.939649 F\n0.498257 0.281115 0.439649 F\n0.501744 0.281115 0.060350 F\n0.724617 0.638284 0.307698 F\n0.342602 0.969966 0.824229 F\n0.342602 0.030034 0.324229 F\n0.657399 0.030034 0.175771 F\n0.160624 0.951128 0.434260 F\n0.839377 0.951128 0.065740 F\n0.839377 0.048872 0.565740 F\n0.160624 0.048872 0.934260 F\n0.964304 0.592933 0.563681 F\n0.275384 0.638284 0.192301 F\n",
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"density_atomic": 0.07268400344622632,
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"formula_full": "Ba4 Ca4 Al4 F28",
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{
"id": "jvasp-88375",
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"updated_at": "2022-09-04T14:36:08.585874Z",
"structure_string": "Ba4 Ca4 Ga4 F28\n1.0\n5.429077 0.000000 -0.219581\n0.000000 5.448870 0.000000\n0.008153 0.000000 19.219531\nBa Ca Ga F\n4 4 4 28\ndirect\n0.247674 0.237779 0.568299 Ba\n0.252325 0.237779 0.931701 Ba\n0.752326 0.762221 0.431701 Ba\n0.747675 0.762221 0.068299 Ba\n0.250000 0.676025 0.750000 Ca\n0.750000 0.323975 0.250000 Ca\n0.250000 0.793467 0.250000 Ca\n0.750000 0.206533 0.750000 Ca\n0.701274 0.773472 0.880749 Ga\n0.798726 0.773472 0.619251 Ga\n0.201274 0.226528 0.380749 Ga\n0.298726 0.226528 0.119251 Ga\n0.076822 0.496222 0.325180 F\n0.575104 0.629728 0.308923 F\n0.075103 0.370272 0.808923 F\n0.424896 0.370272 0.691077 F\n0.576822 0.503778 0.825180 F\n0.923178 0.503778 0.674820 F\n0.423178 0.496222 0.174820 F\n0.924897 0.629728 0.191077 F\n0.775536 0.060634 0.936204 F\n0.942517 0.870140 0.816015 F\n0.724464 0.060634 0.563796 F\n0.224464 0.939366 0.063796 F\n0.275536 0.939366 0.436204 F\n0.526664 0.024465 0.177749 F\n0.973337 0.024465 0.322252 F\n0.473336 0.975535 0.822251 F\n0.026663 0.975535 0.677748 F\n0.442517 0.129860 0.316015 F\n0.564660 0.282452 0.057493 F\n0.435340 0.717548 0.942507 F\n0.064659 0.717548 0.557493 F\n0.589154 0.591405 0.560259 F\n0.910846 0.591405 0.939741 F\n0.410846 0.408595 0.439741 F\n0.089154 0.408595 0.060259 F\n0.557483 0.870140 0.683985 F\n0.935341 0.282452 0.442507 F\n0.057483 0.129860 0.183985 F\n",
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"density": 4.440618810092762,
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"formula_full": "Ba4 Ca4 Ga4 F28",
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"formula_anonymous": "ABCD7",
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"spacegroup": 13
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{
"id": "jvasp-11430",
"created_at": "2022-09-04T14:37:15.228675Z",
"updated_at": "2022-09-04T14:37:15.228691Z",
"structure_string": "Ba4 Ca4 Ge4\n1.0\n5.074501 0.000000 0.000000\n-0.000000 8.583408 0.000000\n0.000000 0.000000 9.102159\nBa Ca Ge\n4 4 4\ndirect\n0.250000 0.027827 0.175195 Ba\n0.750000 0.972173 0.824806 Ba\n0.250000 0.527827 0.324805 Ba\n0.750000 0.472173 0.675195 Ba\n0.750000 0.858425 0.424094 Ca\n0.250000 0.641575 0.924094 Ca\n0.750000 0.358425 0.075907 Ca\n0.250000 0.141575 0.575907 Ca\n0.250000 0.283082 0.891911 Ge\n0.750000 0.216918 0.391911 Ge\n0.250000 0.783082 0.608089 Ge\n0.750000 0.716918 0.108089 Ge\n",
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"density": 4.1891869963311885,
"density_atomic": 0.030268000284652246,
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"formula_full": "Ba4 Ca4 Ge4",
"formula_reduced": "BaCaGe",
"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-40473",
"created_at": "2022-09-04T14:37:43.092919Z",
"updated_at": "2022-09-04T14:37:43.092933Z",
"structure_string": "Ba4 Ca4 I16\n1.0\n9.987249 0.000000 0.000000\n-0.000000 10.429250 0.000000\n0.000000 0.000000 10.248678\nBa Ca I\n4 4 16\ndirect\n0.832929 0.250000 0.750000 Ba\n0.667071 0.250000 0.250000 Ba\n0.332929 0.750000 0.750000 Ba\n0.167071 0.750000 0.250000 Ba\n0.750000 0.730868 0.000000 Ca\n0.750000 0.769132 0.500000 Ca\n0.250000 0.230868 0.500000 Ca\n0.250000 0.269132 0.000000 Ca\n0.201883 0.065120 0.773233 I\n0.201883 0.434880 0.726767 I\n0.298117 0.065120 0.226767 I\n0.298117 0.434880 0.273233 I\n0.453402 0.785621 0.447152 I\n0.453402 0.714379 0.052848 I\n0.546598 0.285621 0.947152 I\n0.798117 0.565120 0.273233 I\n0.701883 0.565120 0.726767 I\n0.701883 0.934880 0.773233 I\n0.046598 0.785621 0.552848 I\n0.798117 0.934880 0.226767 I\n0.953402 0.214379 0.447152 I\n0.953402 0.285621 0.052848 I\n0.546598 0.214379 0.552848 I\n0.046598 0.714379 0.947152 I\n",
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{
"id": "jvasp-11431",
"created_at": "2022-09-04T14:37:11.452497Z",
"updated_at": "2022-09-04T14:37:11.452507Z",
"structure_string": "Ba4 Ca4 Si4\n1.0\n5.056972 -0.000000 0.000000\n0.000000 8.550379 0.000000\n0.000000 0.000000 9.097116\nBa Ca Si\n4 4 4\ndirect\n0.250000 0.027106 0.175717 Ba\n0.750000 0.972894 0.824283 Ba\n0.250000 0.527106 0.324283 Ba\n0.750000 0.472894 0.675717 Ba\n0.750000 0.358266 0.075451 Ca\n0.250000 0.641734 0.924550 Ca\n0.750000 0.858266 0.424550 Ca\n0.250000 0.141734 0.575451 Ca\n0.250000 0.782886 0.608219 Si\n0.750000 0.217114 0.391782 Si\n0.250000 0.282886 0.891782 Si\n0.750000 0.717114 0.108219 Si\n",
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"elements": [
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],
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"density": 3.4699338104385595,
"density_atomic": 0.030507147301065775,
"volume": 393.35044609630796,
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"formula_full": "Ba4 Ca4 Si4",
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{
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"created_at": "2022-09-04T14:36:04.131486Z",
"updated_at": "2022-09-04T14:36:04.131509Z",
"structure_string": "Ba4 Cd1 Bi1\n1.0\n0.000000 5.060595 5.060595\n5.060595 -0.000000 5.060595\n5.060595 5.060595 0.000000\nBa Cd Bi\n4 1 1\ndirect\n0.128754 0.623749 0.623749 Ba\n0.623749 0.623749 0.623749 Ba\n0.623749 0.128754 0.623749 Ba\n0.623749 0.623749 0.128754 Ba\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Bi\n",
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"formula_full": "Ba4 Cd1 Bi1",
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"spacegroup": 216
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{
"id": "jvasp-64759",
"created_at": "2022-09-04T14:36:07.536239Z",
"updated_at": "2022-09-04T14:36:07.536266Z",
"structure_string": "Ba4 Cd1 Co1\n1.0\n0.000000 4.919715 4.919715\n4.919715 0.000000 4.919715\n4.919715 4.919715 -0.000000\nBa Cd Co\n4 1 1\ndirect\n0.123210 0.625597 0.625597 Ba\n0.625597 0.625597 0.625597 Ba\n0.625597 0.123210 0.625597 Ba\n0.625597 0.625597 0.123210 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Co\n",
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},
{
"id": "jvasp-64870",
"created_at": "2022-09-04T14:38:13.048089Z",
"updated_at": "2022-09-04T14:38:13.048118Z",
"structure_string": "Ba4 Cd1 Cu1\n1.0\n-0.000000 5.144214 5.144214\n5.144214 -0.000000 5.144214\n5.144214 5.144214 0.000000\nBa Cd Cu\n4 1 1\ndirect\n0.125111 0.624963 0.624963 Ba\n0.624963 0.624963 0.624963 Ba\n0.624963 0.125111 0.624963 Ba\n0.624963 0.624963 0.125111 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "jvasp-66668",
"created_at": "2022-09-04T14:36:22.218732Z",
"updated_at": "2022-09-04T14:36:22.218762Z",
"structure_string": "Ba4 Cd1 Fe1\n1.0\n0.000000 4.938521 4.938521\n4.938521 -0.000000 4.938521\n4.938521 4.938521 0.000000\nBa Cd Fe\n4 1 1\ndirect\n0.123539 0.625487 0.625487 Ba\n0.625487 0.625487 0.625487 Ba\n0.625487 0.123539 0.625487 Ba\n0.625487 0.625487 0.123539 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "jvasp-64249",
"created_at": "2022-09-04T14:38:08.712475Z",
"updated_at": "2022-09-04T14:38:08.712503Z",
"structure_string": "Ba4 Cd1 Ge1\n1.0\n-0.000000 4.983217 4.983217\n4.983217 0.000000 4.983217\n4.983217 4.983217 -0.000000\nBa Cd Ge\n4 1 1\ndirect\n0.121925 0.626025 0.626025 Ba\n0.626025 0.626025 0.626025 Ba\n0.626025 0.121925 0.626025 Ba\n0.626025 0.626025 0.121925 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Ge\n",
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"formula_full": "Ba4 Cd1 Ge1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
}
]
}