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{
"id": "jvasp-97786",
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"structure_string": "Ba2 Ti4 P8 O28\n1.0\n7.433082 0.039353 1.191646\n-0.068884 7.432867 1.191646\n0.003705 0.003760 9.824146\nBa Ti P O\n2 4 8 28\ndirect\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.444921 0.555079 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.555080 0.444921 0.750001 Ti\n0.823699 0.735327 0.299162 P\n0.735328 0.823699 0.799162 P\n0.264673 0.176301 0.200839 P\n0.631132 0.252609 0.061324 P\n0.252610 0.631132 0.561324 P\n0.368869 0.747391 0.938677 P\n0.747391 0.368868 0.438677 P\n0.176301 0.264673 0.700839 P\n0.560763 0.369485 0.393139 O\n0.128922 0.477657 0.663780 O\n0.522344 0.871079 0.836222 O\n0.842194 0.193628 0.412064 O\n0.806372 0.157806 0.087937 O\n0.157807 0.806372 0.587937 O\n0.193629 0.842194 0.912064 O\n0.951653 0.787792 0.162638 O\n0.369486 0.560763 0.893139 O\n0.212208 0.048348 0.337363 O\n0.048348 0.212208 0.837363 O\n0.787793 0.951652 0.662638 O\n0.622231 0.745717 0.290562 O\n0.254283 0.377769 0.209439 O\n0.377770 0.254283 0.709440 O\n0.745718 0.622231 0.790562 O\n0.860961 0.829557 0.417659 O\n0.170443 0.139039 0.082342 O\n0.139040 0.170443 0.582342 O\n0.829558 0.860961 0.917659 O\n0.871079 0.522343 0.336221 O\n0.477657 0.128921 0.163780 O\n0.399476 0.737302 0.089328 O\n0.262698 0.600524 0.410672 O\n0.600525 0.262698 0.910673 O\n0.737303 0.399476 0.589329 O\n0.439237 0.630515 0.606862 O\n0.630515 0.439237 0.106862 O\n",
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{
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"structure_string": "Li12 Mn2 O4 F8\n1.0\n5.424453 0.069223 -0.021592\n-0.868797 5.356456 -0.033179\n-2.319880 -2.721562 10.296374\nLi Mn O F\n12 2 4 8\ndirect\n0.983368 0.687269 0.187590 Li\n0.035961 0.590874 0.664803 Li\n0.326551 0.633657 0.012246 Li\n0.367630 0.674476 0.486738 Li\n0.689088 0.980624 0.688075 Li\n0.592934 0.033617 0.165823 Li\n0.407065 0.966383 0.834177 Li\n0.310910 0.019376 0.311924 Li\n0.632368 0.325524 0.513261 Li\n0.673448 0.366343 0.987754 Li\n0.964038 0.409126 0.335197 Li\n0.016631 0.312732 0.812410 Li\n-0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.108679 0.767752 0.371096 O\n0.233605 0.891000 0.128516 O\n0.766393 0.109000 0.871484 O\n0.891319 0.232249 0.628903 O\n0.158709 0.684483 0.849338 F\n0.316934 0.840248 0.649872 F\n0.315654 0.271558 0.935140 F\n0.270218 0.317006 0.435551 F\n0.729780 0.682994 0.564449 F\n0.684344 0.728443 0.064859 F\n0.683064 0.159753 0.350128 F\n0.841289 0.315517 0.150661 F\n",
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{
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"structure_string": "U2 I8\n1.0\n7.238511 0.815441 1.449961\n1.561937 9.320922 -0.893765\n1.494660 -5.354223 7.695213\nU I\n2 8\ndirect\n0.250000 0.925915 0.074086 U\n0.750000 0.074085 0.925914 U\n0.756870 -0.070863 0.554592 I\n0.256871 0.554593 -0.070863 I\n0.244847 0.814851 0.692926 I\n0.755153 0.185149 0.307074 I\n0.744847 0.692925 0.814850 I\n0.243130 0.070863 0.445407 I\n0.255153 0.307075 0.185150 I\n0.743130 0.445407 0.070863 I\n",
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{
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"structure_string": "Tb2 Ni4 B4\n1.0\n2.636756 4.210018 -0.010400\n-2.636756 4.210018 -0.010400\n0.000000 4.138221 5.491183\nTb Ni B\n2 4 4\ndirect\n0.121287 0.878714 0.250000 Tb\n0.878714 0.121287 0.750000 Tb\n0.467812 0.277922 0.198781 Ni\n0.722078 0.532189 0.301219 Ni\n0.532189 0.722079 0.801219 Ni\n0.277922 0.467812 0.698780 Ni\n0.153712 0.504242 0.023279 B\n0.495759 0.846288 0.476721 B\n0.846288 0.495759 0.976721 B\n0.504242 0.153712 0.523278 B\n",
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{
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"structure_string": "Ca2 B4 H16\n1.0\n4.263305 3.746715 0.050987\n-4.263305 3.746715 0.050987\n0.000000 3.873667 6.392578\nCa B H\n2 4 16\ndirect\n0.614672 0.385329 0.250000 Ca\n0.385329 0.614672 0.750001 Ca\n0.859371 0.564483 0.794937 B\n0.435519 0.140630 0.705064 B\n0.140630 0.435519 0.205064 B\n0.564483 0.859371 0.294937 B\n0.556602 -0.006148 0.769224 H\n0.006149 0.443399 0.730777 H\n0.352732 0.602115 0.082084 H\n0.397887 0.647269 0.417917 H\n0.647269 0.397887 0.917917 H\n0.602115 0.352732 0.582084 H\n0.678442 0.935953 0.386738 H\n0.935953 0.678442 0.886739 H\n0.321559 0.064048 0.613263 H\n-0.006149 0.556602 0.269224 H\n0.731345 0.844181 0.145747 H\n0.155820 0.268656 0.354253 H\n0.268656 0.155820 0.854254 H\n0.844181 0.731346 0.645748 H\n0.064048 0.321559 0.113262 H\n0.443399 0.006149 0.230777 H\n",
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{
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"structure_string": "Zn2 H16 C8 O16\n1.0\n4.354798 6.734920 -0.699570\n-4.354798 6.734920 0.699570\n0.022317 0.000000 6.599075\nZn H C O\n2 16 8 16\ndirect\n0.500000 -0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.488115 0.759853 0.253876 H\n0.759853 0.488114 0.246124 H\n0.511886 0.240146 0.746123 H\n0.240147 0.511885 0.753876 H\n0.712004 0.417062 0.045557 H\n0.417062 0.712004 0.454443 H\n0.287996 0.582938 0.954442 H\n0.582939 0.287996 0.545557 H\n0.151136 0.350991 0.389769 H\n0.649009 0.848864 0.889769 H\n0.848864 0.649008 0.610230 H\n0.553375 0.145053 0.122383 H\n0.145053 0.553375 0.377617 H\n0.446625 0.854947 0.877616 H\n0.854947 0.446624 0.622382 H\n0.350991 0.151136 0.110231 H\n0.132617 0.900872 0.003336 C\n0.867383 0.099128 0.996663 C\n0.099128 0.867382 0.503336 C\n0.900872 0.132617 0.496663 C\n0.900352 0.949046 0.504425 C\n0.050954 0.099648 0.004425 C\n0.099648 0.050954 0.495574 C\n0.949047 0.900351 0.995574 C\n0.216660 0.705603 0.505924 O\n0.294397 0.783340 0.005924 O\n0.783340 0.294397 0.494076 O\n0.880487 0.784382 0.989654 O\n0.784383 0.880486 0.510345 O\n0.119514 0.215618 0.010345 O\n0.215618 0.119513 0.489654 O\n0.514057 0.746751 0.403884 O\n0.253249 0.485943 0.903884 O\n0.485943 0.253248 0.596115 O\n0.098985 0.473371 0.307558 O\n0.473372 0.098985 0.192442 O\n0.901015 0.526628 0.692442 O\n0.526629 0.901015 0.807557 O\n0.746752 0.514057 0.096116 O\n0.705603 0.216660 0.994075 O\n",
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{
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"structure_string": "Li2 Cr2 P4 O14\n1.0\n3.210634 4.099120 -0.012891\n-3.210634 4.099120 0.012891\n-1.918991 0.000000 8.749491\nLi Cr P O\n2 2 4 14\ndirect\n0.697326 0.698010 0.000176 Li\n0.301990 0.302674 0.500176 Li\n0.675987 0.675885 0.499998 Cr\n0.324115 0.324013 -0.000002 Cr\n0.216101 0.772720 0.702926 P\n0.227280 0.783900 0.202926 P\n0.783867 0.227059 0.797036 P\n0.772941 0.216133 0.297036 P\n0.617396 0.379366 0.141526 O\n0.948074 0.378252 0.888895 O\n0.607363 0.096659 0.890933 O\n0.620634 0.382604 0.641526 O\n0.000397 0.000530 0.249853 O\n0.999470 0.999603 0.749853 O\n0.379324 0.617566 0.858527 O\n0.379012 0.947585 0.111088 O\n0.096455 0.607668 0.109040 O\n0.903341 0.392637 0.390933 O\n0.052415 0.620988 0.611088 O\n0.392332 0.903545 0.609040 O\n0.382434 0.620676 0.358527 O\n0.621749 0.051926 0.388895 O\n",
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{
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"structure_string": "Li4 Fe4 O4 F8\n1.0\n4.734953 4.304569 0.120532\n-4.734953 4.304569 -0.120532\n-0.881063 0.000000 4.915511\nLi Fe O F\n4 4 4 8\ndirect\n0.226510 0.598540 0.691456 Li\n0.401460 0.773490 0.191457 Li\n0.598540 0.226510 0.808543 Li\n0.773490 0.401460 0.308543 Li\n0.070828 0.070827 0.750000 Fe\n0.752268 0.752268 0.750000 Fe\n0.247732 0.247732 0.250000 Fe\n0.929173 0.929172 0.250000 Fe\n0.984457 0.190780 0.385182 O\n0.809221 0.015543 0.885181 O\n0.190780 0.984457 0.114818 O\n0.015543 0.809220 0.614818 O\n0.472370 0.715804 0.864590 F\n0.128010 0.350865 0.893176 F\n0.284196 0.527630 0.364590 F\n0.649135 0.871991 0.393176 F\n0.350866 0.128009 0.606823 F\n0.715804 0.472369 0.635410 F\n0.871991 0.649135 0.106823 F\n0.527631 0.284196 0.135410 F\n",
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"structure_string": "Lu2 Nb2 O8\n1.0\n-2.595516 5.415653 2.733565\n2.615620 -5.415653 2.351476\n2.595516 5.415653 -2.733565\nLu Nb O\n2 2 8\ndirect\n0.878195 0.750000 0.628194 Lu\n0.121806 0.250001 0.371805 Lu\n0.359591 0.750000 0.109591 Nb\n0.640410 0.250001 0.890409 Nb\n0.492729 0.708756 0.778557 O\n0.069804 0.791247 0.283974 O\n0.507271 0.291245 0.221443 O\n0.930197 0.208754 0.716025 O\n0.790774 0.672619 0.953914 O\n0.281297 0.827384 0.618156 O\n0.209227 0.327382 0.046086 O\n0.718703 0.172617 0.381844 O\n",
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"created_at": "2022-09-04T14:36:01.320860Z",
"updated_at": "2022-09-04T14:36:01.320885Z",
"structure_string": "H4 C4 S6 N4 O12 F12\n1.0\n4.498876 2.735359 -0.397730\n-4.498876 2.735359 0.397730\n-0.030231 0.000000 20.831472\nH C S N O F\n4 4 6 4 12 12\ndirect\n0.042209 0.410658 0.798560 H\n0.410658 0.042209 0.701440 H\n0.957791 0.589342 0.201440 H\n0.589342 0.957791 0.298560 H\n0.320340 0.227701 0.930702 C\n0.227702 0.320340 0.569298 C\n0.679660 0.772299 0.069298 C\n0.772299 0.679660 0.430702 C\n0.568808 0.568808 0.250000 S\n0.431192 0.431192 0.750000 S\n0.951663 0.899791 0.357099 S\n0.048337 0.100209 0.642901 S\n0.100209 0.048337 0.857099 S\n0.899791 0.951663 0.142901 S\n0.179032 0.319106 0.803438 N\n0.319106 0.179032 0.696562 N\n0.820968 0.680895 0.196562 N\n0.680895 0.820968 0.303438 N\n0.128830 0.785268 0.337121 O\n0.571377 0.319244 0.280272 O\n0.319244 0.571377 0.219728 O\n0.428623 0.680756 0.719728 O\n0.680756 0.428623 0.780272 O\n0.785268 0.128830 0.162879 O\n0.190745 0.052525 0.127945 O\n0.214733 0.871170 0.837121 O\n0.052526 0.190745 0.372055 O\n0.947475 0.809255 0.627945 O\n0.809255 0.947475 0.872055 O\n0.871170 0.214732 0.662879 O\n0.346347 0.600402 0.579491 F\n0.600402 0.346346 0.920509 F\n0.976325 0.744369 0.478418 F\n0.744369 0.976325 0.021581 F\n0.023676 0.255631 0.521581 F\n0.570525 0.748540 0.446923 F\n0.748540 0.570524 0.053077 F\n0.429476 0.251460 0.553077 F\n0.251460 0.429476 0.946923 F\n0.399598 0.653654 0.079491 F\n0.255631 0.023676 0.978418 F\n0.653654 0.399598 0.420509 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S",
"density": 2.3337234784159016,
"density_atomic": 0.08192882032523653,
"volume": 512.6401165459323,
"volume_molar": 7.350454621577165,
"formula_full": "H4 C4 S6 N4 O12 F12",
"formula_reduced": "H2C2S3N2(OF)6",
"formula_anonymous": "A2B2C2D3E6F6",
"energy_above_hull": 2.775762342619048,
"spacegroup": 15
}
]
}