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{
"id": "jvasp-28965",
"created_at": "2022-09-04T14:36:00.092908Z",
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"structure_string": "Mo1 W3 Se2 S6\n1.0\n3.223700 0.000001 0.000070\n-1.611850 2.791821 -0.000082\n0.000739 -0.000577 33.711179\nMo W Se S\n1 3 2 6\ndirect\n0.666680 0.333469 0.281489 Mo\n0.333404 0.666598 0.089748 W\n0.333206 0.666426 0.473270 W\n0.666713 0.333511 0.658410 W\n0.333332 0.666822 0.332230 Se\n0.333353 0.666770 0.230747 Se\n0.333371 0.666870 0.704794 S\n0.666744 0.333233 0.043367 S\n0.666548 0.333069 0.426841 S\n0.666726 0.333288 0.136179 S\n0.666527 0.333110 0.519681 S\n0.333392 0.666826 0.611993 S\n",
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{
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"structure_string": "Li1 Al1 As2 O7\n1.0\n4.641631 -0.005335 -0.732735\n-0.986977 5.031370 -1.004519\n-0.009398 0.004129 5.224733\nLi Al As O\n1 1 2 7\ndirect\n0.499999 0.246078 0.753922 Li\n0.499999 0.621361 0.378639 Al\n0.905283 0.179559 0.250405 As\n0.094717 0.749594 0.820441 As\n0.651662 0.357758 0.146090 O\n0.769350 0.544811 0.659582 O\n0.231878 0.628383 0.079073 O\n0.000000 0.062379 0.937621 O\n0.230648 0.340417 0.455190 O\n0.768120 0.920927 0.371616 O\n0.348336 0.853910 0.642242 O\n",
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{
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"structure_string": "Ba2 Dy4 Pd2 O10\n1.0\n6.549845 -0.000000 -0.000000\n-0.000000 6.549845 -0.000000\n0.000000 0.000000 5.893589\nBa Dy Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.826895 0.673104 0.500000 Dy\n0.673104 0.173105 0.500000 Dy\n0.326895 0.826895 0.500000 Dy\n0.173105 0.326895 0.500000 Dy\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.640700 0.859299 0.740492 O\n0.140700 0.640700 0.740492 O\n0.640700 0.859299 0.259508 O\n0.359299 0.140700 0.259508 O\n0.500000 0.500000 0.500000 O\n0.140700 0.640700 0.259508 O\n0.000000 0.000000 0.500000 O\n0.859299 0.359299 0.740492 O\n0.859299 0.359299 0.259508 O\n0.359299 0.140700 0.740492 O\n",
"nsites": 18,
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{
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"created_at": "2022-09-04T14:37:10.291189Z",
"updated_at": "2022-09-04T14:37:10.291203Z",
"structure_string": "Ca2 Ho2 Mn4 O12\n1.0\n5.271271 0.000000 0.000000\n0.000000 5.471409 0.000000\n0.000000 0.000000 7.500296\nCa Ho Mn O\n2 2 4 12\ndirect\n0.488504 0.697012 0.000000 Ca\n0.988503 0.302988 0.500000 Ca\n0.016563 0.184823 0.000000 Ho\n0.516563 0.815178 0.500000 Ho\n0.000635 0.745583 0.749878 Mn\n0.000635 0.745583 0.250123 Mn\n0.500635 0.254417 0.249878 Mn\n0.500635 0.254417 0.750123 Mn\n0.791747 0.039638 0.705311 O\n0.696292 0.551795 0.701140 O\n0.696292 0.551795 0.298861 O\n0.598810 0.272484 0.000000 O\n0.418784 0.223390 0.500000 O\n0.196292 0.448205 0.798861 O\n0.291747 0.960363 0.794690 O\n0.196292 0.448205 0.201140 O\n0.791747 0.039638 0.294690 O\n0.098810 0.727517 0.500000 O\n0.291747 0.960363 0.205310 O\n0.918784 0.776610 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:55.492893Z",
"updated_at": "2022-09-04T14:35:55.492920Z",
"structure_string": "Ga2 H26 C8 N4\n1.0\n5.811723 -0.018060 1.734694\n1.296025 6.647275 1.038347\n-0.013930 0.069511 8.551755\nGa H C N\n2 26 8 4\ndirect\n0.443774 0.911468 0.872499 Ga\n0.556226 0.088533 0.127501 Ga\n0.130060 0.868043 0.202920 H\n0.349092 0.155600 0.547304 H\n0.181618 0.925110 0.877064 H\n0.655140 0.587169 0.531405 H\n0.314443 0.485204 0.937249 H\n0.001919 0.405069 0.364700 H\n0.134536 0.300446 0.969618 H\n0.604587 0.230567 0.408770 H\n0.030771 0.227102 0.226110 H\n0.685557 0.514797 0.062751 H\n0.865464 0.699555 0.030383 H\n0.699907 0.252318 0.657587 H\n0.986968 0.854314 0.563474 H\n0.869940 0.131958 0.797080 H\n0.650908 0.844401 0.452696 H\n0.281652 0.384849 0.767074 H\n0.013032 0.145687 0.436526 H\n0.718348 0.615152 0.232926 H\n0.969229 0.772898 0.773890 H\n0.395413 0.769434 0.591230 H\n0.265182 0.608269 0.194749 H\n0.344860 0.412831 0.468596 H\n0.300093 0.747683 0.342414 H\n0.734818 0.391732 0.805252 H\n0.818382 0.074891 0.122937 H\n0.998081 0.594932 0.635300 H\n0.286267 0.756820 0.215811 C\n0.587241 0.743344 0.564176 C\n0.296844 0.347523 0.894155 C\n0.703156 0.652478 0.105846 C\n0.913209 0.749135 0.668366 C\n0.713733 0.243181 0.784190 C\n0.086791 0.250866 0.331634 C\n0.412759 0.256657 0.435824 C\n0.499052 0.815185 0.097824 N\n0.661093 0.775724 0.703662 N\n0.338907 0.224277 0.296339 N\n0.500948 0.184816 0.902176 N\n",
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"formula_full": "Ga2 H26 C8 N4",
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{
"id": "jvasp-58163",
"created_at": "2022-09-04T14:37:10.428997Z",
"updated_at": "2022-09-04T14:37:10.429026Z",
"structure_string": "Ba1 Ca1 Ag4 O8\n1.0\n2.910967 -5.041943 0.000000\n2.910967 5.041943 0.000000\n-0.000000 -0.000000 7.619377\nBa Ca Ag O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333334 0.666667 0.731453 Ag\n0.666667 0.333334 0.731453 Ag\n0.333334 0.666667 0.268547 Ag\n0.666667 0.333334 0.268547 Ag\n0.295819 0.295819 0.703391 O\n0.704181 0.000001 0.703391 O\n0.000001 0.704181 0.703391 O\n0.704182 0.704182 0.296610 O\n0.000000 0.295819 0.296610 O\n0.295819 0.000000 0.296610 O\n0.333334 0.666667 0.000000 O\n0.666667 0.333334 0.000000 O\n",
"nsites": 14,
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{
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"created_at": "2022-09-04T14:35:50.606295Z",
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"structure_string": "Sr4 Zn4 Se8 O24\n1.0\n4.450386 0.055130 0.000000\n-0.744941 9.253571 0.000000\n0.000000 0.000000 15.151905\nSr Zn Se O\n4 4 8 24\ndirect\n0.253337 0.533028 0.882540 Sr\n0.753338 0.033028 0.617460 Sr\n0.746664 0.466972 0.117460 Sr\n0.246664 0.966972 0.382540 Sr\n0.268279 0.787840 0.142161 Zn\n0.768279 0.287840 0.357839 Zn\n0.231722 0.712160 0.642161 Zn\n0.731722 0.212160 0.857840 Zn\n0.193110 0.573265 0.302232 Se\n0.245927 0.287590 0.504896 Se\n0.745927 0.787590 0.995104 Se\n0.754074 0.712410 0.495104 Se\n0.693111 0.073265 0.197768 Se\n0.254074 0.212410 0.004896 Se\n0.806891 0.426735 0.697769 Se\n0.306890 0.926735 0.802232 Se\n0.229653 0.390371 0.035866 O\n0.823098 0.771862 0.108204 O\n0.956550 0.266056 0.684127 O\n0.323098 0.271862 0.391797 O\n0.176903 0.228138 0.891797 O\n0.633202 0.040394 0.786889 O\n0.860421 0.292424 0.489593 O\n0.139581 0.707576 0.510407 O\n0.709199 0.413117 0.810694 O\n0.790803 0.086883 0.310693 O\n0.866799 0.459606 0.286889 O\n0.366799 0.959606 0.213112 O\n0.676904 0.728138 0.608204 O\n0.270348 0.109629 0.535866 O\n0.770349 0.609629 0.964135 O\n0.543452 0.233944 0.184127 O\n0.729653 0.890371 0.464134 O\n0.209198 0.913117 0.689307 O\n0.133202 0.540394 0.713112 O\n0.360420 0.792424 0.010407 O\n0.456550 0.766056 0.815873 O\n0.290803 0.586883 0.189307 O\n0.639581 0.207576 0.989594 O\n0.043451 0.733944 0.315873 O\n",
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{
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"structure_string": "Li2 V2 P4 O14\n1.0\n5.767814 -0.033580 0.012255\n0.776278 7.008988 0.015021\n2.821168 1.425049 6.378844\nLi V P O\n2 2 4 14\ndirect\n0.909813 0.349196 0.175245 Li\n0.090187 0.650804 0.824754 Li\n0.708310 0.193478 0.892368 V\n0.291690 0.806523 0.107632 V\n0.226377 0.189212 0.763325 P\n0.339010 0.352545 0.313007 P\n0.660990 0.647455 0.686993 P\n0.773623 0.810788 0.236675 P\n0.598841 0.741255 0.477707 O\n0.889531 0.737039 0.673903 O\n0.925673 0.643887 0.140051 O\n0.408334 0.691694 0.859830 O\n0.326930 0.574709 0.302242 O\n0.673070 0.425291 0.697758 O\n0.401159 0.258745 0.522293 O\n0.074327 0.356113 0.859949 O\n0.110469 0.262962 0.326097 O\n0.590375 0.916260 0.132542 O\n0.409625 0.083740 0.867458 O\n0.973469 0.953480 0.215310 O\n0.591666 0.308307 0.140170 O\n0.026531 0.046521 0.784690 O\n",
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"updated_at": "2022-09-04T14:37:10.850538Z",
"structure_string": "Ca4 Y2 Sn2 O10\n1.0\n-5.854335 0.147993 -0.012839\n0.078168 -6.073196 0.006385\n2.711362 2.869084 7.687801\nCa Y Sn O\n4 2 2 10\ndirect\n0.343636 0.797760 0.727451 Ca\n0.108718 0.611382 0.234182 Ca\n0.631926 0.115746 0.216117 Ca\n0.807625 0.240939 0.715642 Ca\n0.714167 0.664284 0.455061 Y\n0.210338 0.183927 0.471738 Y\n0.480893 0.463320 0.965375 Sn\n0.004702 0.927777 0.985713 Sn\n0.801486 0.594449 0.943814 O\n0.352357 0.788885 0.016411 O\n0.973058 0.415941 0.369285 O\n0.962974 0.883666 0.730311 O\n0.565940 0.358001 0.505021 O\n0.208134 0.372025 0.732357 O\n0.413526 0.873321 0.495370 O\n0.608873 0.143815 0.909620 O\n0.883747 0.900531 0.350655 O\n0.434645 0.438546 0.179474 O\n",
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"structure_string": "Ni4 Hg4 O2 F12\n1.0\n6.402519 -0.000000 3.696496\n2.134173 6.036352 3.696496\n-0.000000 -0.000000 7.392991\nNi Hg O F\n4 4 2 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500001 Hg\n0.500000 0.500000 0.000001 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.625001 O\n0.928044 0.321956 0.321956 F\n0.678044 0.071956 0.071956 F\n0.678044 0.071956 0.678045 F\n0.071955 0.678044 0.071956 F\n0.321955 0.928044 0.321957 F\n0.321956 0.321956 0.928045 F\n0.928044 0.928044 0.321957 F\n0.928044 0.321956 0.928045 F\n0.071955 0.678044 0.678045 F\n0.321955 0.928044 0.928045 F\n0.678044 0.678044 0.071956 F\n0.071956 0.071956 0.678044 F\n",
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"structure_string": "Ba2 Ho1 Ru1 O6\n1.0\n5.134221 0.000000 2.964244\n1.711407 4.840590 2.964244\n-0.000000 -0.000000 5.928487\nBa Ho Ru O\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.499999 Ho\n0.000000 0.000000 0.000000 Ru\n0.235203 0.764798 0.764797 O\n0.235203 0.764798 0.235202 O\n0.764798 0.235202 0.764797 O\n0.235202 0.235202 0.764798 O\n0.764798 0.235202 0.235202 O\n0.764798 0.764798 0.235201 O\n",
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"structure_string": "Rb2 S2 O8 F2\n1.0\n5.492050 0.025328 0.057022\n-0.359228 5.501961 -0.010196\n-2.087658 -1.501493 7.016097\nRb S O F\n2 2 8 2\ndirect\n0.107947 0.336226 0.245272 Rb\n0.892052 0.663775 0.754728 Rb\n0.381809 0.225305 0.790777 S\n0.618191 0.774696 0.209222 S\n0.160604 0.185642 0.856579 O\n0.648570 0.615798 0.345911 O\n0.371304 0.738933 0.067846 O\n0.351429 0.384203 0.654089 O\n0.568919 0.054009 0.317692 O\n0.431080 0.945992 0.682308 O\n0.839396 0.814358 0.143421 O\n0.628695 0.261067 0.932153 O\n0.796242 0.149014 0.488703 F\n0.203757 0.850987 0.511297 F\n",
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"chemical_system": "F-O-Rb-S",
"density": 3.131454281176245,
"density_atomic": 0.0658291513200705,
"volume": 212.67173766117764,
"volume_molar": 9.148136713352892,
"formula_full": "Rb2 S2 O8 F2",
"formula_reduced": "RbSO4F",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5058306117857143,
"spacegroup": 2
}
]
}