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{
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{
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"structure_string": "Ta4 Fe4 O16\n1.0\n4.549039 -0.000000 0.000000\n-0.000000 4.792800 0.000000\n0.000000 0.000000 11.342695\nTa Fe O\n4 4 16\ndirect\n0.000000 0.750000 0.173115 Ta\n0.000000 0.250000 0.826885 Ta\n0.500000 0.750000 0.673115 Ta\n0.500000 0.250000 0.326885 Ta\n0.000000 0.750000 0.440353 Fe\n0.000000 0.250000 0.559646 Fe\n0.500000 0.250000 0.059647 Fe\n0.500000 0.750000 0.940353 Fe\n0.237212 0.075945 0.440339 O\n0.237212 0.575945 0.559661 O\n0.262788 0.075945 0.940339 O\n0.262788 0.575945 0.059661 O\n0.272491 0.581160 0.813581 O\n0.272491 0.081160 0.186419 O\n0.727510 0.918840 0.813581 O\n0.762788 0.924055 0.559661 O\n0.737213 0.424055 0.940339 O\n0.737213 0.924055 0.059661 O\n0.227509 0.581160 0.313581 O\n0.762788 0.424055 0.440339 O\n0.772491 0.418840 0.686418 O\n0.772491 0.918840 0.313581 O\n0.727510 0.418840 0.186419 O\n0.227509 0.081160 0.686418 O\n",
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{
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"structure_string": "Ca4 Mg2 Si4 O14\n1.0\n7.868724 0.000000 0.000000\n0.000000 7.868724 -0.000000\n0.000000 -0.000000 5.015291\nCa Mg Si O\n4 2 4 14\ndirect\n0.167711 0.332288 0.495221 Ca\n0.332288 0.832288 0.504779 Ca\n0.667711 0.167711 0.504779 Ca\n0.832288 0.667711 0.495221 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.641229 0.858770 0.068110 Si\n0.141230 0.641229 0.931890 Si\n0.358770 0.141230 0.068110 Si\n0.858770 0.358770 0.931890 Si\n0.500000 0.000000 0.186650 O\n0.000000 0.500000 0.813350 O\n0.641548 0.858452 0.745568 O\n0.858452 0.358452 0.254432 O\n0.082168 0.816122 0.780526 O\n0.183877 0.082168 0.219474 O\n0.316122 0.582168 0.780526 O\n0.917831 0.183877 0.780526 O\n0.582168 0.683877 0.219474 O\n0.417832 0.316122 0.219474 O\n0.141548 0.641548 0.254432 O\n0.683877 0.417832 0.780526 O\n0.816122 0.917831 0.219474 O\n0.358452 0.141548 0.745568 O\n",
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{
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"created_at": "2022-09-04T14:38:11.614896Z",
"updated_at": "2022-09-04T14:38:11.614918Z",
"structure_string": "Dy16 Cd4 Co4\n1.0\n8.146270 -0.000000 4.703252\n2.715423 7.680377 4.703252\n-0.000000 -0.000000 9.406502\nDy Cd Co\n16 4 4\ndirect\n0.346646 0.346647 0.346646 Dy\n0.188410 0.811590 0.811589 Dy\n0.346646 0.960062 0.346646 Dy\n0.188410 0.188410 0.811589 Dy\n0.562243 0.937757 0.562243 Dy\n0.811590 0.188410 0.188410 Dy\n0.937756 0.562244 0.937756 Dy\n0.937756 0.937757 0.562243 Dy\n0.937756 0.562244 0.562243 Dy\n0.562243 0.937757 0.937756 Dy\n0.346646 0.346647 0.960061 Dy\n0.960061 0.346647 0.346646 Dy\n0.562243 0.562244 0.937756 Dy\n0.811589 0.811590 0.188410 Dy\n0.811590 0.188410 0.811589 Dy\n0.188410 0.811590 0.188410 Dy\n0.581089 0.581089 0.581089 Cd\n0.581089 0.256733 0.581089 Cd\n0.581089 0.581089 0.256733 Cd\n0.256733 0.581089 0.581089 Cd\n0.577192 0.140936 0.140936 Co\n0.140936 0.140936 0.577192 Co\n0.140936 0.140936 0.140936 Co\n0.140935 0.577192 0.140936 Co\n",
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{
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"created_at": "2022-09-04T14:37:19.248166Z",
"updated_at": "2022-09-04T14:37:19.248189Z",
"structure_string": "Si8 O16\n1.0\n8.225999 0.000000 0.000000\n-0.000000 8.225999 0.000000\n0.000000 0.000000 5.563821\nSi O\n8 16\ndirect\n0.313431 0.931221 0.500000 Si\n0.686569 0.931221 0.000000 Si\n0.686569 0.068780 0.500000 Si\n0.931221 0.686569 0.000000 Si\n0.931221 0.313431 0.500000 Si\n0.313431 0.068780 0.000000 Si\n0.068780 0.313431 0.000000 Si\n0.068780 0.686569 0.500000 Si\n0.764162 0.000000 0.250000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.235838 0.250000 O\n0.764162 0.000000 0.750000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.764162 0.250000 O\n0.000000 0.764162 0.750000 O\n0.733716 0.266284 0.500000 O\n0.235838 0.000000 0.750000 O\n0.266284 0.266284 0.000000 O\n0.500000 0.000000 0.500000 O\n0.235838 0.000000 0.250000 O\n0.733716 0.733716 0.000000 O\n0.266284 0.733716 0.500000 O\n0.000000 0.235838 0.750000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Ti6 Cl18\n1.0\n5.961712 0.000000 -0.000000\n-2.980857 5.162994 0.000000\n0.000000 0.000000 17.552017\nTi Cl\n6 18\ndirect\n-0.000000 -0.000000 0.166943 Ti\n-0.000000 -0.000000 0.833058 Ti\n0.666666 0.333333 0.500000 Ti\n0.333332 0.666666 0.832996 Ti\n0.333332 0.666666 0.500000 Ti\n0.333332 0.666666 0.167004 Ti\n0.007312 0.673907 0.086787 Cl\n0.008184 0.675083 0.752681 Cl\n0.324916 0.991815 0.247320 Cl\n0.666593 0.673907 0.913213 Cl\n0.341525 0.000162 0.580309 Cl\n0.324917 0.333100 0.752681 Cl\n0.007312 0.333405 0.913213 Cl\n0.666898 0.675083 0.247320 Cl\n-0.000162 0.341363 0.580309 Cl\n0.658636 0.658474 0.580309 Cl\n0.666594 -0.007313 0.086787 Cl\n0.326093 -0.007313 0.913213 Cl\n0.008184 0.333100 0.247320 Cl\n0.341525 0.341363 0.419692 Cl\n0.666898 0.991815 0.752681 Cl\n0.658636 0.000162 0.419692 Cl\n-0.000163 0.658474 0.419692 Cl\n0.326093 0.333405 0.086787 Cl\n",
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{
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"created_at": "2022-09-04T14:37:11.994442Z",
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.196092 -0.025117 0.058785\n-0.141980 5.966928 0.187177\n0.012278 -1.632817 7.668217\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.406577 0.701593 0.018155 Li\n0.593423 0.298406 0.981846 Li\n0.914133 0.211961 0.519237 Li\n0.085866 0.788039 0.480765 Li\n0.083812 0.079228 0.831565 Mn\n0.916188 0.920772 0.168436 Mn\n0.564929 0.561893 0.353818 Fe\n0.435071 0.438107 0.646183 Fe\n0.418361 0.068907 0.335318 B\n0.581639 0.931093 0.664684 B\n0.927053 0.584600 0.829138 B\n0.072947 0.415400 0.170864 B\n0.066935 0.755808 0.936561 O\n0.662660 0.564067 0.849436 O\n0.427825 0.761027 0.564259 O\n0.941894 0.571989 0.291956 O\n0.337340 0.435933 0.150565 O\n0.933065 0.244192 0.063441 O\n0.464856 0.094269 0.785166 O\n0.058106 0.428011 0.708045 O\n0.572175 0.238973 0.435743 O\n0.157177 0.062576 0.363306 O\n0.535144 0.905730 0.214835 O\n0.842822 0.937423 0.636696 O\n",
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{
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"structure_string": "Li5 Nb2 V5 O12\n1.0\n5.063938 0.228894 -0.130710\n2.416417 4.456097 0.130710\n-0.650208 1.038165 9.944854\nLi Nb V O\n5 2 5 12\ndirect\n0.163289 0.678581 0.505018 Li\n0.315802 0.825928 0.991523 Li\n0.678582 0.163287 0.994982 Li\n0.825929 0.315801 0.508476 Li\n0.925266 0.925264 0.750000 Li\n0.251272 0.251271 0.750000 Nb\n0.730501 0.730499 0.250000 Nb\n0.584571 0.584570 0.750000 V\n0.442314 0.442313 0.250000 V\n0.082576 0.082576 0.250000 V\n0.997539 0.502214 0.985418 V\n0.502216 0.997538 0.514581 V\n0.781391 0.045214 0.375012 O\n0.958428 0.199450 0.875527 O\n0.199452 0.958427 0.624473 O\n0.146051 0.363879 0.373777 O\n0.363879 0.146051 0.126222 O\n0.292636 0.551046 0.872791 O\n0.551047 0.292635 0.627209 O\n0.449104 0.707108 0.391754 O\n0.707109 0.449103 0.108246 O\n0.629357 0.876485 0.872592 O\n0.876487 0.629355 0.627407 O\n0.045215 0.781391 0.124988 O\n",
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{
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"created_at": "2022-09-04T14:37:12.167943Z",
"updated_at": "2022-09-04T14:37:12.167959Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.503882 -0.026666 0.004969\n0.136611 5.607530 -0.031678\n0.182629 0.054101 10.191078\nMn O F\n8 8 8\ndirect\n0.997106 0.843403 0.388752 Mn\n0.003421 0.146313 0.630244 Mn\n0.036558 0.829148 0.889417 Mn\n0.018828 0.154932 0.138811 Mn\n0.513373 0.653679 0.117609 Mn\n0.502417 0.650069 0.615281 Mn\n0.534903 0.383591 0.861854 Mn\n0.502550 0.344551 0.360192 Mn\n0.712784 0.379722 0.201348 O\n0.708758 0.607800 0.449062 O\n0.741871 0.389907 0.702405 O\n0.738144 0.620610 0.957956 O\n0.292553 0.616078 0.785010 O\n0.215944 0.114613 0.301282 O\n0.230665 0.886377 0.048874 O\n0.208178 0.875789 0.547221 O\n0.263316 0.117615 0.797764 F\n0.246704 0.374935 0.524248 F\n0.233966 0.616154 0.269902 F\n0.266367 0.380508 0.019570 F\n0.780121 0.889306 0.729539 F\n0.776607 0.134630 0.958881 F\n0.749651 0.884264 0.228113 F\n0.725211 0.105993 0.476669 F\n",
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{
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"created_at": "2022-09-04T14:37:07.304534Z",
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"structure_string": "Ba8 Hg4 S12\n1.0\n4.386710 -0.000000 0.000000\n-0.000000 8.996967 0.000000\n0.000000 0.000000 17.405694\nBa Hg S\n8 4 12\ndirect\n0.250000 0.258561 0.960969 Ba\n0.250000 0.424811 0.215236 Ba\n0.750000 0.075189 0.715235 Ba\n0.250000 0.924811 0.284764 Ba\n0.250000 0.758562 0.539031 Ba\n0.750000 0.241439 0.460969 Ba\n0.750000 0.741439 0.039031 Ba\n0.750000 0.575190 0.784764 Ba\n0.750000 0.124678 0.133404 Hg\n0.250000 0.875322 0.866595 Hg\n0.750000 0.624678 0.366596 Hg\n0.250000 0.375322 0.633404 Hg\n0.250000 0.114115 0.571838 S\n0.250000 0.810093 0.721250 S\n0.750000 0.189907 0.278750 S\n0.250000 0.310093 0.778750 S\n0.750000 0.689907 0.221250 S\n0.250000 0.983246 0.095597 S\n0.750000 0.016754 0.904402 S\n0.250000 0.483246 0.404403 S\n0.750000 0.516754 0.595597 S\n0.250000 0.614115 0.928162 S\n0.750000 0.885885 0.428162 S\n0.750000 0.385885 0.071838 S\n",
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{
"id": "jvasp-42702",
"created_at": "2022-09-04T14:37:11.851590Z",
"updated_at": "2022-09-04T14:37:11.851614Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 7.875978 -1.396382\n15.674496 0.000000 0.000000\n0.000000 0.883446 -7.935911\nSr Ca I\n4 4 16\ndirect\n0.396652 0.860432 0.150095 Sr\n0.396652 0.639569 0.650094 Sr\n0.603349 0.360432 0.349905 Sr\n0.603349 0.139568 0.849905 Sr\n0.101429 0.137375 0.357174 Ca\n0.101429 0.362625 0.857174 Ca\n0.898572 0.637375 0.142826 Ca\n0.898572 0.862625 0.642825 Ca\n0.656841 0.716480 0.888118 I\n0.863293 0.216622 0.095756 I\n0.758346 0.028861 0.486580 I\n0.758472 0.967571 -0.013841 I\n0.656841 0.783521 0.388118 I\n0.758346 0.471139 -0.013420 I\n0.241654 0.528861 0.013419 I\n0.136708 0.783378 0.904243 I\n0.241528 0.032430 0.013841 I\n0.241654 0.971139 0.513419 I\n0.758472 0.532430 0.486159 I\n0.343160 0.283521 0.111882 I\n0.241529 0.467571 0.513841 I\n0.136707 0.716622 0.404243 I\n0.343160 0.216479 0.611882 I\n0.863293 0.283378 0.595756 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 4.394013203264634,
"density_atomic": 0.02499043406927206,
"volume": 960.3674723485542,
"volume_molar": 24.097783749201675,
"formula_full": "Sr4 Ca4 I16",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0074383333333332,
"spacegroup": 14
}
]
}