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{
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"structure_string": "Ba8 H16 O16\n1.0\n6.869420 0.000000 0.000000\n-0.150744 8.139824 0.000000\n-1.331916 -0.069049 9.398103\nBa H O\n8 16 16\ndirect\n0.736468 0.861820 0.097776 Ba\n0.241628 0.644125 0.600192 Ba\n0.243403 0.147059 0.903042 Ba\n0.742904 0.351119 0.405774 Ba\n0.709861 0.924601 0.653734 Ba\n0.216750 0.553495 0.170934 Ba\n0.279415 0.038300 0.321881 Ba\n0.789243 0.445839 0.815627 Ba\n0.813610 0.952716 0.374137 H\n0.141144 0.615165 0.879753 H\n0.366513 0.106058 0.621641 H\n0.693350 0.454339 0.114690 H\n0.656553 0.155313 0.824494 H\n0.092212 0.315128 0.314118 H\n0.227903 0.844686 0.023003 H\n0.722085 0.645539 0.510246 H\n0.887659 0.181986 0.064618 H\n0.376797 0.326015 0.546277 H\n0.879794 0.765958 0.874638 H\n0.543067 0.761261 0.357031 H\n0.048368 0.147227 0.626535 H\n0.550024 0.219504 0.128841 H\n0.952157 0.712659 0.376328 H\n0.461702 0.651197 0.875054 H\n0.684486 0.004961 0.369592 O\n0.191463 0.501160 0.875859 O\n0.311044 0.992448 0.616450 O\n0.805297 0.531109 0.114928 O\n0.646691 0.129250 0.922994 O\n0.142749 0.371427 0.403964 O\n0.346604 0.869073 0.091935 O\n0.849764 0.629970 0.575224 O\n0.013447 0.161111 0.124597 O\n0.498302 0.315031 0.614251 O\n0.013070 0.811729 0.883272 O\n0.499321 0.660579 0.400146 O\n0.942806 0.192619 0.674234 O\n0.461451 0.289195 0.173255 O\n0.030120 0.791295 0.328923 O\n0.561787 0.704074 0.824665 O\n",
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{
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"structure_string": "Ba2 H8 O12\n1.0\n3.180305 4.232405 0.000000\n-3.180305 4.232405 0.000000\n0.000000 1.078133 8.478853\nBa H O\n2 8 12\ndirect\n0.202777 0.807024 0.769441 Ba\n0.807024 0.202777 0.269441 Ba\n0.728436 0.682666 0.567165 H\n0.317775 0.282154 0.969226 H\n0.282154 0.317775 0.469226 H\n0.682666 0.728436 0.067165 H\n0.632937 0.196456 0.641948 H\n0.196456 0.632937 0.141948 H\n0.801905 0.375529 0.893247 H\n0.375529 0.801905 0.393247 H\n0.814045 0.842416 0.563389 O\n0.152740 0.199457 0.976305 O\n0.199457 0.152740 0.476305 O\n0.842416 0.814045 0.063389 O\n0.662246 0.996929 0.694208 O\n0.999724 0.350681 0.844457 O\n0.350681 0.999724 0.344457 O\n0.996929 0.662246 0.194208 O\n0.603898 0.461902 0.575613 O\n0.528804 0.404376 0.955401 O\n0.404376 0.528804 0.455401 O\n0.461902 0.603898 0.075613 O\n",
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{
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"structure_string": "Ba8 H16 O16\n1.0\n8.256393 0.000000 0.000000\n0.000000 7.074409 0.000000\n0.000000 5.568632 9.029098\nBa H O\n8 16 16\ndirect\n0.875547 0.351867 0.906972 Ba\n0.624453 0.351867 0.406972 Ba\n0.124453 0.648133 0.093028 Ba\n0.375547 0.648133 0.593028 Ba\n0.953785 0.929836 0.334899 Ba\n0.546215 0.929836 0.834899 Ba\n0.046215 0.070164 0.665101 Ba\n0.453785 0.070164 0.165101 Ba\n0.103961 0.668169 0.716114 H\n0.396039 0.668169 0.216114 H\n0.896039 0.331831 0.283886 H\n0.603961 0.331831 0.783886 H\n0.155808 0.198152 0.029320 H\n0.344192 0.198152 0.529320 H\n0.844192 0.801848 0.970680 H\n0.655808 0.801848 0.470680 H\n0.256375 0.170795 0.850914 H\n0.243625 0.170795 0.350914 H\n0.743625 0.829205 0.149086 H\n0.756375 0.829205 0.649086 H\n0.194904 0.553479 0.395502 H\n0.305096 0.553479 0.895502 H\n0.805096 0.446521 0.604498 H\n0.694904 0.446521 0.104498 H\n0.029338 0.697070 0.635262 O\n0.470662 0.697070 0.135262 O\n0.970662 0.302930 0.364738 O\n0.529338 0.302930 0.864738 O\n0.141777 0.254939 0.097195 O\n0.358223 0.254939 0.597195 O\n0.858223 0.745061 0.902805 O\n0.641777 0.745061 0.402805 O\n0.154516 0.103715 0.901625 O\n0.345484 0.103715 0.401625 O\n0.845484 0.896285 0.098375 O\n0.654516 0.896285 0.598375 O\n0.219153 0.710093 0.325877 O\n0.280847 0.710093 0.825877 O\n0.780847 0.289907 0.674123 O\n0.719153 0.289907 0.174123 O\n",
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{
"id": "mp-626264",
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"structure_string": "Ba2 H32 O20\n1.0\n6.412992 0.000000 0.000000\n0.000000 6.389543 0.000000\n0.000000 0.140668 11.991929\nBa H O\n2 32 20\ndirect\n0.995448 0.996846 0.495446 Ba\n0.004552 0.996846 0.995446 Ba\n0.712746 0.400052 0.391710 H\n0.951053 0.444740 0.367520 H\n0.161099 0.680191 0.290341 H\n0.274986 0.593709 0.399326 H\n0.396402 0.285301 0.393622 H\n0.444364 0.046690 0.366864 H\n0.670724 0.834415 0.286071 H\n0.586833 0.722164 0.396195 H\n0.287254 0.400052 0.891710 H\n0.048947 0.444740 0.867520 H\n0.838901 0.680191 0.790341 H\n0.725014 0.593709 0.899326 H\n0.555636 0.046690 0.866864 H\n0.603598 0.285301 0.893622 H\n0.329276 0.834415 0.786071 H\n0.413167 0.722164 0.896195 H\n0.281088 0.597509 0.602237 H\n0.046639 0.543630 0.633083 H\n0.806242 0.280382 0.705127 H\n0.718405 0.393738 0.596121 H\n0.598009 0.716852 0.600472 H\n0.548694 0.953208 0.633471 H\n0.283200 0.198663 0.704079 H\n0.397239 0.277431 0.595566 H\n0.718912 0.597509 0.102237 H\n0.953361 0.543630 0.133083 H\n0.193758 0.280382 0.205127 H\n0.281595 0.393738 0.096121 H\n0.451306 0.953208 0.133471 H\n0.401991 0.716852 0.100472 H\n0.716800 0.198663 0.204079 H\n0.602761 0.277431 0.095566 H\n0.494296 0.508497 0.434027 O\n0.505704 0.508497 0.934027 O\n0.504566 0.495024 0.557804 O\n0.495434 0.495024 0.057804 O\n0.846517 0.329499 0.368488 O\n0.135051 0.650114 0.369775 O\n0.328946 0.150527 0.369323 O\n0.649209 0.860358 0.365678 O\n0.153483 0.329499 0.868488 O\n0.864949 0.650114 0.869775 O\n0.671054 0.150527 0.869323 O\n0.350791 0.860358 0.865678 O\n0.145322 0.662510 0.626541 O\n0.851193 0.332833 0.631692 O\n0.663769 0.851191 0.627420 O\n0.331021 0.147589 0.631521 O\n0.854678 0.662510 0.126541 O\n0.148807 0.332833 0.131692 O\n0.336231 0.851191 0.127420 O\n0.668979 0.147589 0.131521 O\n",
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"structure_string": "Ba4 H32 O20\n1.0\n6.020016 0.000000 0.000000\n0.000000 7.627306 0.000000\n0.000000 0.000000 11.504270\nBa H O\n4 32 20\ndirect\n0.079151 0.455813 0.750000 Ba\n0.579151 0.044187 0.250000 Ba\n0.420849 0.955813 0.750000 Ba\n0.920849 0.544187 0.250000 Ba\n0.261509 0.465680 0.028385 H\n0.761509 0.034320 0.971615 H\n0.238491 0.965680 0.471615 H\n0.738491 0.534320 0.528385 H\n0.738491 0.534320 0.971615 H\n0.238491 0.965680 0.028385 H\n0.761509 0.034320 0.528385 H\n0.261509 0.465680 0.471615 H\n0.482430 0.673762 0.084486 H\n0.982430 0.826238 0.915514 H\n0.017570 0.173762 0.415514 H\n0.517570 0.326238 0.584486 H\n0.517570 0.326238 0.915514 H\n0.017570 0.173762 0.084486 H\n0.982430 0.826238 0.584486 H\n0.482430 0.673762 0.415514 H\n0.667623 0.803869 0.023525 H\n0.167623 0.696131 0.976475 H\n0.832377 0.303869 0.476475 H\n0.332377 0.196131 0.523525 H\n0.332377 0.196131 0.976475 H\n0.832377 0.303869 0.023525 H\n0.167623 0.696131 0.523525 H\n0.667623 0.803869 0.476475 H\n0.398440 0.461182 0.318663 H\n0.898440 0.038818 0.681337 H\n0.101560 0.961182 0.181337 H\n0.601560 0.538818 0.818663 H\n0.601560 0.538818 0.681337 H\n0.101560 0.961182 0.318663 H\n0.898440 0.038818 0.818663 H\n0.398440 0.461182 0.181337 H\n0.248745 0.564823 0.082032 O\n0.748745 0.935177 0.917968 O\n0.251255 0.064823 0.417968 O\n0.751255 0.435177 0.582032 O\n0.751255 0.435177 0.917968 O\n0.251255 0.064823 0.082032 O\n0.748745 0.935177 0.582032 O\n0.248745 0.564823 0.417968 O\n0.633016 0.732802 0.096211 O\n0.133016 0.767198 0.903789 O\n0.866984 0.232802 0.403789 O\n0.366984 0.267198 0.596211 O\n0.366984 0.267198 0.903789 O\n0.866984 0.232802 0.096211 O\n0.133016 0.767198 0.596211 O\n0.633016 0.732802 0.403789 O\n0.522807 0.594882 0.750000 O\n0.022807 0.905118 0.250000 O\n0.977193 0.094882 0.750000 O\n0.477193 0.405118 0.250000 O\n",
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{
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{
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"structure_string": "Ba2 H8 O6\n1.0\n4.224368 0.000000 0.000000\n0.000000 6.464798 0.000000\n0.000000 2.494486 6.771227\nBa H O\n2 8 6\ndirect\n0.250000 0.853853 0.280838 Ba\n0.750000 0.146147 0.719162 Ba\n0.750000 0.653329 0.056379 H\n0.250000 0.346671 0.943620 H\n0.750000 0.227477 0.164719 H\n0.250000 0.772523 0.835281 H\n0.560892 0.683924 0.660462 H\n0.939108 0.683924 0.660462 H\n0.439108 0.316076 0.339538 H\n0.060892 0.316076 0.339538 H\n0.750000 0.613621 0.618901 O\n0.250000 0.386379 0.381099 O\n0.750000 0.798456 0.067701 O\n0.250000 0.201544 0.932299 O\n0.750000 0.171759 0.308564 O\n0.250000 0.828241 0.691436 O\n",
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{
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"structure_string": "Ba3 H12 Ir2\n1.0\n7.755306 -0.180038 0.456247\n-4.033570 6.986348 0.000000\n0.285555 0.164865 5.294213\nBa H Ir\n3 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.574338 0.287169 0.289017 Ba\n0.425662 0.712831 0.710983 Ba\n0.612794 0.673895 0.195134 H\n0.612794 0.938899 0.195134 H\n0.191850 0.095925 0.390368 H\n0.387206 0.326105 0.804866 H\n0.387206 0.061101 0.804866 H\n0.808150 0.904075 0.609632 H\n0.680781 0.152717 0.771083 H\n0.680781 0.528064 0.771083 H\n0.828540 0.414270 0.766660 H\n0.319219 0.847283 0.228917 H\n0.319219 0.471936 0.228917 H\n0.171460 0.585730 0.233340 H\n0.581130 0.290565 0.786978 Ir\n0.418870 0.709435 0.213022 Ir\n",
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"nelements": 3,
"elements": [
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"H",
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],
"chemical_system": "Ba-H-Ir",
"density": 4.764427563013718,
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"formula_full": "Ba3 H12 Ir2",
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"updated_at": "2021-11-28T01:37:45.678000Z",
"spacegroup": 12
},
{
"id": "mp-643047",
"created_at": "2022-09-04T14:42:21.492771Z",
"structure_string": "Ba3 H12 Ir2\n1.0\n2.767307 -4.793116 0.000000\n2.767307 4.793116 0.000000\n0.000000 0.000000 8.938218\nBa H Ir\n3 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.357397 Ba\n0.333333 0.666667 0.642603 Ba\n0.187394 0.812606 0.348584 H\n0.625212 0.812606 0.348584 H\n0.187394 0.374788 0.348584 H\n0.812606 0.187394 0.651416 H\n0.374788 0.187394 0.651416 H\n0.812606 0.625212 0.651416 H\n0.527415 0.054830 0.872335 H\n0.527415 0.472585 0.872335 H\n0.945170 0.472585 0.872335 H\n0.472585 0.945170 0.127665 H\n0.472585 0.527415 0.127665 H\n0.054830 0.527415 0.127665 H\n0.666667 0.333333 0.758991 Ir\n0.333333 0.666667 0.241009 Ir\n",
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"elements": [
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"H",
"Ir"
],
"chemical_system": "Ba-H-Ir",
"density": 5.6621115861931,
"density_atomic": 0.07169563270182658,
"volume": 237.11346646037612,
"volume_molar": 8.399592183034846,
"formula_full": "Ba3 H12 Ir2",
"formula_reduced": "Ba3(H6Ir)2",
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"updated_at": "2021-11-28T01:35:40.906000Z",
"spacegroup": 164
},
{
"id": "mp-1214818",
"created_at": "2022-09-04T14:42:10.980629Z",
"structure_string": "Ba2 H1 I2\n1.0\n7.704242 0.000000 0.000000\n0.000000 7.704242 0.000000\n0.000000 0.000000 16.410009\nBa H I\n2 1 2\ndirect\n0.500000 0.500000 0.150846 Ba\n0.500000 0.500000 0.849154 Ba\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.658237 I\n0.500000 0.500000 0.341763 I\n",
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"elements": [
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],
"chemical_system": "Ba-H-I",
"density": 0.902656524701208,
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"volume": 974.0217422768983,
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"formula_full": "Ba2 H1 I2",
"formula_reduced": "Ba2HI2",
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"updated_at": "2021-11-28T01:35:40.070000Z",
"spacegroup": 123
},
{
"id": "mp-1018651",
"created_at": "2022-09-04T14:48:14.004378Z",
"structure_string": "Ba2 H3 I1\n1.0\n2.268380 -3.928949 0.000000\n2.268380 3.928949 0.000000\n0.000000 0.000000 8.167979\nBa H I\n2 3 1\ndirect\n0.666667 0.333333 0.684470 Ba\n0.333333 0.666667 0.315530 Ba\n0.666667 0.333333 0.355946 H\n0.333333 0.666667 0.644054 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"H",
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"chemical_system": "Ba-H-I",
"density": 4.614441627691099,
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"volume": 145.59176437900837,
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"formula_full": "Ba2 H3 I1",
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"updated_at": "2021-11-28T01:38:35.580000Z",
"spacegroup": 164
},
{
"id": "mp-23862",
"created_at": "2022-09-04T14:45:59.802319Z",
"structure_string": "Ba2 H2 I2\n1.0\n4.752471 0.000000 0.000000\n0.000000 4.752471 0.000000\n0.000000 0.000000 7.932977\nBa H I\n2 2 2\ndirect\n0.500000 0.000000 0.828975 Ba\n0.000000 0.500000 0.171025 Ba\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.661567 I\n0.500000 0.000000 0.338433 I\n",
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"formula_full": "Ba2 H2 I2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:21.471000Z",
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}
]
}