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{
"id": "jvasp-103869",
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"structure_string": "Sn1 H10 C6 O4\n1.0\n4.772925 -0.033913 0.642250\n1.116640 6.057171 1.354479\n-0.015159 0.180457 6.669512\nSn H C O\n1 10 6 4\ndirect\n0.012994 0.821168 0.692737 Sn\n0.783276 0.729501 0.381560 H\n0.988097 0.482602 0.522290 H\n0.242787 0.912793 0.003897 H\n0.861320 0.957810 0.046725 H\n0.164746 0.684511 0.338777 H\n0.817920 0.223979 0.259009 H\n0.591770 0.437786 0.351586 H\n0.208048 0.418340 0.126430 H\n0.434206 0.204538 0.033845 H\n0.037968 0.159706 0.863192 H\n0.043178 0.983296 0.932705 C\n0.982869 0.659013 0.452776 C\n0.470178 0.125480 0.467381 C\n0.555790 0.516848 0.918060 C\n0.591754 0.290663 0.290256 C\n0.434217 0.351658 0.095180 C\n0.786418 0.577528 0.938752 O\n0.600615 0.056474 0.632186 O\n0.239512 0.064840 0.446727 O\n0.425392 0.585823 0.753234 O\n",
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{
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"structure_string": "Nb4 Tl4 O13\n1.0\n-0.000000 5.386495 5.386495\n5.386495 0.000000 5.386495\n5.386495 5.386495 -0.000000\nNb Tl O\n4 4 13\ndirect\n0.499506 0.000165 0.000165 Nb\n0.000165 0.000165 0.000165 Nb\n0.000165 0.499506 0.000165 Nb\n0.000165 0.000165 0.499506 Nb\n0.006654 0.497782 0.497782 Tl\n0.497782 0.497782 0.497782 Tl\n0.497782 0.497782 0.006654 Tl\n0.497782 0.006654 0.497782 Tl\n0.938121 0.938121 0.311877 O\n0.624999 0.624999 0.624999 O\n0.311877 0.938121 0.311877 O\n0.311877 0.311877 0.938121 O\n0.938121 0.311877 0.938121 O\n0.061555 0.688444 0.061555 O\n0.061555 0.061555 0.688444 O\n0.688444 0.688444 0.061555 O\n0.061555 0.688444 0.688444 O\n0.938121 0.311877 0.311877 O\n0.688444 0.061555 0.061555 O\n0.688444 0.061555 0.688444 O\n0.311877 0.938121 0.938121 O\n",
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{
"id": "jvasp-103837",
"created_at": "2022-09-04T14:36:56.763429Z",
"updated_at": "2022-09-04T14:36:56.763440Z",
"structure_string": "H7 C11 S2 N1\n1.0\n3.795522 0.001345 -0.719407\n-0.499967 6.344717 -0.354973\n-0.130431 -0.129983 9.779254\nH C S N\n7 11 2 1\ndirect\n0.874943 0.778940 0.626658 H\n0.131385 0.953345 0.251168 H\n0.279904 0.779559 0.485843 H\n0.654416 0.906575 0.042283 H\n0.621887 0.334662 0.944562 H\n0.303123 0.182807 0.709557 H\n0.184882 0.929285 0.858952 H\n0.213835 0.765347 0.825793 C\n0.040720 0.679931 0.694055 C\n0.426847 0.643361 0.917525 C\n0.072755 0.468710 0.648958 C\n0.447591 0.429512 0.876847 C\n0.775880 0.672622 0.166049 C\n0.902797 0.379451 0.505937 C\n0.910936 0.509691 0.393821 C\n0.020525 0.797816 0.267657 C\n0.095138 0.705529 0.394364 C\n0.271290 0.344902 0.744527 C\n0.695778 0.136943 0.476690 S\n0.651769 0.432243 0.225700 S\n0.623452 0.746669 0.041741 N\n",
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{
"id": "jvasp-34780",
"created_at": "2022-09-04T14:37:08.961341Z",
"updated_at": "2022-09-04T14:37:08.961368Z",
"structure_string": "Ba7 Cl2 F12\n1.0\n5.359756 -9.283371 -0.000000\n5.359756 9.283371 -0.000000\n-0.000000 0.000000 4.181231\nBa Cl F\n7 2 12\ndirect\n0.889168 0.590697 0.000000 Ba\n0.597007 0.711143 0.500000 Ba\n0.114136 0.402993 0.500000 Ba\n0.288858 0.885865 0.500000 Ba\n0.409303 0.298471 0.000000 Ba\n0.701530 0.110833 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Cl\n0.333333 0.666667 0.000000 Cl\n0.121668 0.844789 0.000000 F\n0.431922 0.062558 0.000000 F\n0.937443 0.369363 0.000000 F\n0.630637 0.568079 0.000000 F\n0.882007 0.783396 0.500000 F\n0.385993 0.436301 0.500000 F\n0.216605 0.098611 0.500000 F\n0.563700 0.949693 0.500000 F\n0.155211 0.276878 0.000000 F\n0.050308 0.614007 0.500000 F\n0.901389 0.117994 0.500000 F\n0.723123 0.878333 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:37:08.416389Z",
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"structure_string": "Sr2 Li2 Nb4 O13\n1.0\n0.000000 3.999658 -0.000000\n1.999828 -1.999828 17.151040\n3.999658 0.000000 0.000000\nSr Li Nb O\n2 2 4 13\ndirect\n0.617475 0.234948 0.382526 Sr\n0.382526 0.765052 0.617475 Sr\n0.250000 0.500000 0.250000 Li\n0.750000 0.500000 0.750001 Li\n0.943373 0.886747 0.056627 Nb\n0.820469 0.640939 0.179532 Nb\n0.056627 0.113253 0.943374 Nb\n0.179532 0.359061 0.820469 Nb\n0.563294 0.126586 0.936707 O\n0.673700 0.347400 0.826301 O\n0.235006 0.470014 0.764995 O\n0.117634 0.235268 0.882366 O\n0.882366 0.764732 0.117635 O\n0.173700 0.347400 0.326301 O\n0.436706 0.873414 0.063294 O\n0.326300 0.652600 0.173700 O\n0.936707 0.873414 0.563294 O\n0.063293 0.126586 0.436707 O\n0.000000 0.000000 0.000000 O\n0.764994 0.529986 0.235006 O\n0.826300 0.652600 0.673700 O\n",
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{
"id": "jvasp-52877",
"created_at": "2022-09-04T14:37:06.522126Z",
"updated_at": "2022-09-04T14:37:06.522146Z",
"structure_string": "Mg1 H12 Cl2 O6\n1.0\n4.879763 3.472891 -0.330139\n-4.879763 3.472891 0.330139\n-0.005156 0.000000 6.126307\nMg H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.081860 0.319557 0.318962 H\n0.680443 0.918139 0.318962 H\n0.319556 0.081861 0.681038 H\n0.330805 0.279994 0.286020 H\n0.720006 0.669195 0.286020 H\n0.918139 0.680443 0.681038 H\n0.279994 0.330806 0.713981 H\n0.279038 0.720961 0.013046 H\n0.720961 0.279039 0.986954 H\n0.242816 0.757183 0.263912 H\n0.757183 0.242817 0.736089 H\n0.669194 0.720006 0.713981 H\n0.687862 0.312138 0.390886 Cl\n0.312138 0.687862 0.609114 Cl\n0.742721 0.829951 0.221696 O\n0.796161 0.203838 0.889242 O\n0.203838 0.796162 0.110759 O\n0.257278 0.170050 0.778305 O\n0.829950 0.742722 0.778305 O\n0.170049 0.257279 0.221696 O\n",
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{
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"created_at": "2022-09-04T14:37:09.875919Z",
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"structure_string": "Sr2 Ti6 N2 O11\n1.0\n-3.847129 -0.000569 0.000840\n1.922661 7.548528 -0.005274\n-0.001983 -1.440141 -9.184029\nSr Ti N O\n2 6 2 11\ndirect\n0.553896 0.111131 0.754208 Sr\n0.455087 0.913520 0.221582 Sr\n0.120279 0.243891 0.085002 Ti\n0.164483 0.332331 0.439723 Ti\n0.241023 0.485383 0.755439 Ti\n0.766506 0.536331 0.234267 Ti\n0.833280 0.669888 0.565646 Ti\n0.886006 0.775352 0.892447 Ti\n0.293953 0.591237 0.580533 N\n0.932151 0.867636 0.716414 N\n0.833902 0.671136 0.096063 O\n0.357413 0.718154 0.893970 O\n0.237543 0.478413 0.241290 O\n0.753654 0.510639 0.767961 O\n0.065214 0.133777 0.299081 O\n0.636357 0.276048 0.116161 O\n0.151498 0.306334 0.903479 O\n0.122152 0.247669 0.616552 O\n0.872465 0.748208 0.382137 O\n0.696847 0.397040 0.427168 O\n0.996543 -0.003593 0.019527 O\n",
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{
"id": "jvasp-34818",
"created_at": "2022-09-04T14:37:09.683366Z",
"updated_at": "2022-09-04T14:37:09.683390Z",
"structure_string": "Ni1 Pb2 N6 O12\n1.0\n6.226771 0.000000 3.595028\n2.075590 5.870656 3.595028\n-0.000000 -0.000000 7.190056\nNi Pb N O\n1 2 6 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.249999 0.250001 0.250000 Pb\n0.750000 0.750002 0.750001 Pb\n0.187627 0.187626 0.812374 N\n0.187626 0.812374 0.812374 N\n0.812374 0.187626 0.187627 N\n0.812374 0.187626 0.812374 N\n0.187626 0.812374 0.187627 N\n0.812372 0.812374 0.187627 N\n0.658603 -0.000000 0.000000 O\n0.999999 0.000000 0.658603 O\n0.658602 0.000000 0.341397 O\n0.341398 -0.000000 0.000000 O\n0.341397 0.658603 0.000001 O\n0.000001 0.341398 0.658604 O\n0.000001 0.658603 0.341397 O\n0.000001 0.341398 1.000000 O\n0.341397 0.000000 0.658604 O\n0.658603 0.341398 0.000000 O\n0.000000 0.000000 0.341397 O\n0.000001 0.658603 0.000001 O\n",
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"created_at": "2022-09-04T14:38:52.427408Z",
"updated_at": "2022-09-04T14:38:52.427431Z",
"structure_string": "Hf8 Mg1 N8 O4\n1.0\n4.954206 -0.002547 2.363241\n2.560699 4.659845 1.054700\n-0.003331 -0.046919 11.517409\nHf Mg N O\n8 1 8 4\ndirect\n0.050166 0.441334 0.279448 Hf\n0.163641 0.069093 0.804068 Hf\n0.353633 0.424146 0.977729 Hf\n0.535310 0.059659 0.507882 Hf\n0.246121 0.776298 0.449799 Hf\n0.757376 0.122177 0.216778 Hf\n0.624208 0.762865 0.049393 Hf\n0.945927 0.706248 0.744974 Hf\n0.700045 0.409699 0.656605 Mg\n0.740014 0.031758 0.892663 N\n0.165084 0.957733 0.629073 N\n0.898701 0.730876 0.130253 N\n0.500926 0.683842 0.839221 N\n0.496798 0.433839 0.121358 N\n0.368760 0.317659 0.668474 N\n0.352414 0.108453 0.360319 N\n0.647864 0.397517 0.379332 N\n0.026822 0.433395 0.914377 O\n0.190969 0.126864 0.130774 O\n0.980429 0.810172 0.347878 O\n0.859535 0.703403 0.581120 O\n",
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{
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"created_at": "2022-09-04T14:38:54.301838Z",
"updated_at": "2022-09-04T14:38:54.301871Z",
"structure_string": "Dy2 Mn12 P7\n1.0\n9.115308 0.000000 0.000000\n-4.557655 7.894088 0.000000\n-0.000000 -0.000000 3.659229\nDy Mn P\n2 12 7\ndirect\n0.666667 0.333333 -0.000000 Dy\n0.333334 0.666667 0.500000 Dy\n0.784957 0.882380 0.500000 Mn\n0.097424 0.215044 0.500000 Mn\n0.117621 0.902577 0.500000 Mn\n0.430104 0.387795 0.500000 Mn\n0.957692 0.569897 0.500000 Mn\n0.612206 0.042309 0.500000 Mn\n0.274848 0.154971 -0.000000 Mn\n0.880124 0.725152 -0.000000 Mn\n0.570017 0.615323 -0.000000 Mn\n0.045306 0.429983 -0.000000 Mn\n0.384678 0.954694 -0.000000 Mn\n0.845029 0.119877 -0.000000 Mn\n0.880629 0.282465 0.500000 P\n0.123326 0.719124 -0.000000 P\n0.280877 0.404202 -0.000000 P\n0.595799 0.876675 -0.000000 P\n0.717535 0.598164 0.500000 P\n0.401836 0.119372 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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{
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"created_at": "2022-09-04T14:38:52.734938Z",
"updated_at": "2022-09-04T14:38:52.734967Z",
"structure_string": "Ga1 Sb3 Pb4 O13\n1.0\n6.487679 -0.004323 3.649162\n2.132247 6.127277 3.649162\n-0.006085 -0.004323 7.443542\nGa Sb Pb O\n1 3 4 13\ndirect\n0.499489 0.499490 0.499489 Ga\n0.001050 0.499789 0.499788 Sb\n0.499789 0.499789 0.001050 Sb\n0.499788 0.001050 0.499788 Sb\n0.997330 0.997332 0.997329 Pb\n0.505200 0.998309 0.998307 Pb\n0.998308 0.998309 0.505199 Pb\n0.998308 0.505202 0.998307 Pb\n0.178846 0.573234 0.178846 O\n0.178846 0.178847 0.573233 O\n0.571210 0.571211 0.176993 O\n0.573233 0.178847 0.178846 O\n0.176993 0.571211 0.571210 O\n0.426701 0.426702 0.826077 O\n0.823733 0.424806 0.823733 O\n0.823734 0.823735 0.424804 O\n0.571210 0.176994 0.571210 O\n0.424805 0.823735 0.823733 O\n0.826077 0.426702 0.426701 O\n0.426701 0.826078 0.426701 O\n0.123646 0.123646 0.123646 O\n",
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{
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"created_at": "2022-09-04T14:38:52.658180Z",
"updated_at": "2022-09-04T14:38:52.658207Z",
"structure_string": "Ba2 Sr1 B18\n1.0\n4.245834 0.000000 0.000000\n0.000000 4.245834 0.000000\n-0.000000 0.000000 12.740018\nBa Sr B\n2 1 18\ndirect\n0.000000 0.000000 0.332007 Ba\n0.000000 0.000000 0.667993 Ba\n0.000000 0.000000 0.000000 Sr\n0.796155 0.500000 0.163828 B\n0.500000 0.796155 0.836172 B\n0.500000 0.795652 0.500000 B\n0.500000 0.796155 0.163828 B\n0.500000 0.500000 0.736812 B\n0.500000 0.500000 0.400972 B\n0.500000 0.500000 0.066451 B\n0.500000 0.203844 0.836172 B\n0.500000 0.204347 0.500000 B\n0.500000 0.203844 0.163828 B\n0.500000 0.500000 0.933549 B\n0.500000 0.500000 0.599028 B\n0.500000 0.500000 0.263188 B\n0.203844 0.500000 0.836172 B\n0.204347 0.500000 0.500000 B\n0.203844 0.500000 0.163828 B\n0.795652 0.500000 0.500000 B\n0.796155 0.500000 0.836172 B\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"B"
],
"chemical_system": "B-Ba-Sr",
"density": 4.02632118915452,
"density_atomic": 0.09143726602221082,
"volume": 229.66565945769787,
"volume_molar": 6.586090138059437,
"formula_full": "Ba2 Sr1 B18",
"formula_reduced": "Ba2SrB18",
"formula_anonymous": "AB2C18",
"energy_above_hull": 4.778432607142857,
"spacegroup": 123
}
]
}