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{
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"structure_string": "Ca1 Hf8 N8 O4\n1.0\n5.287219 0.002168 1.297711\n3.125957 4.475428 -1.227816\n0.015187 -0.026477 11.505823\nCa Hf N O\n1 8 8 4\ndirect\n0.744571 0.377389 0.141993 Ca\n0.256243 0.214266 0.295702 Hf\n0.113365 0.020943 0.774592 Hf\n0.266028 0.553907 0.967801 Hf\n0.658245 0.181695 0.557019 Hf\n0.473346 0.710933 0.466910 Hf\n0.954477 0.817714 0.267046 Hf\n0.557220 0.937279 0.001103 Hf\n0.863359 0.609629 0.706804 Hf\n0.697512 0.110441 0.875569 N\n0.986238 0.182676 0.627672 N\n0.792412 0.921370 0.123158 N\n0.400852 0.777916 0.867324 N\n0.203354 0.361827 0.122792 N\n0.266576 0.602019 0.632826 N\n0.504140 0.024204 0.401841 N\n0.868341 0.237796 0.393745 N\n0.026878 0.467960 0.863377 O\n0.355108 0.783084 0.125507 O\n0.304633 0.582470 0.341590 O\n0.609454 0.864864 0.620892 O\n",
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"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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"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",
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{
"id": "jvasp-119187",
"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": "2022-09-04T14:37:43.929167Z",
"updated_at": "2022-09-04T14:37:43.929174Z",
"structure_string": "Na4 Ti5 O12\n1.0\n2.676307 -4.635499 -0.000000\n2.676307 4.635499 0.000000\n0.000000 0.000000 9.594325\nNa Ti O\n4 5 12\ndirect\n0.666668 0.333334 0.388993 Na\n0.333334 0.666668 0.594365 Na\n0.000000 0.000000 0.803626 Na\n0.000000 0.000000 0.179827 Na\n0.333334 0.666668 0.963134 Ti\n0.000000 0.000000 0.491721 Ti\n0.333334 0.666668 0.274261 Ti\n0.666668 0.333334 0.020291 Ti\n0.666668 0.333334 0.709166 Ti\n0.332043 0.236261 0.613023 O\n0.572364 0.984226 0.114181 O\n0.095786 0.332047 0.370413 O\n0.667954 0.763741 0.370413 O\n0.015775 0.588138 0.114181 O\n0.588156 0.572374 0.869253 O\n0.763740 0.095783 0.613023 O\n0.984219 0.411846 0.869253 O\n0.411863 0.427638 0.114181 O\n0.427627 0.015782 0.869253 O\n0.904218 0.667959 0.613023 O\n0.236261 0.904215 0.370413 O\n",
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{
"id": "jvasp-24378",
"created_at": "2022-09-04T14:37:52.942882Z",
"updated_at": "2022-09-04T14:37:52.942903Z",
"structure_string": "Ta4 S9 Br8\n1.0\n6.499067 0.000000 2.507834\n3.249533 9.065564 1.253917\n-0.014100 0.000000 9.711644\nTa S Br\n4 9 8\ndirect\n0.116778 0.816241 0.816241 Ta\n0.933019 0.183759 0.816240 Ta\n0.749260 0.183759 0.183759 Ta\n0.933019 0.816241 0.183759 Ta\n0.314231 -0.000000 0.729835 S\n0.731625 -0.000000 0.395681 S\n0.044068 0.270164 0.000000 S\n0.820757 -0.000000 -0.000000 S\n0.314231 0.729836 0.000000 S\n0.127305 0.604318 0.000000 S\n0.127305 -0.000000 0.604318 S\n0.731625 0.395681 -0.000000 S\n0.044068 -0.000000 0.270164 S\n0.586429 0.234328 0.765671 Br\n0.352100 0.234328 0.234328 Br\n0.820757 0.765671 0.765671 Br\n0.440095 0.638665 0.638665 Br\n0.586429 0.765671 0.234328 Br\n0.078760 0.361335 0.638665 Br\n0.717425 0.361335 0.361335 Br\n0.078760 0.638665 0.361335 Br\n",
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{
"id": "jvasp-38533",
"created_at": "2022-09-04T14:37:53.485131Z",
"updated_at": "2022-09-04T14:37:53.485161Z",
"structure_string": "Si12 H1 N8\n1.0\n6.718998 0.000000 0.000000\n0.000000 6.718998 0.000000\n0.000000 -0.000000 6.718950\nSi H N\n12 1 8\ndirect\n0.500000 0.178166 0.182367 Si\n0.821835 0.821835 0.504199 Si\n0.178166 0.821835 0.504199 Si\n0.821835 0.178166 0.504199 Si\n0.178166 0.500000 0.182367 Si\n0.821832 0.500000 0.826035 Si\n0.178166 0.178166 0.504199 Si\n0.821834 0.500000 0.182367 Si\n0.500000 0.178168 0.826035 Si\n0.500000 0.821834 0.182367 Si\n0.500000 0.821832 0.826035 Si\n0.178168 0.500000 0.826035 Si\n0.500000 0.500000 0.504355 H\n0.722137 0.277864 0.726337 N\n0.722130 0.277870 0.282070 N\n0.722137 0.722137 0.726337 N\n0.277870 0.722130 0.282070 N\n0.277864 0.277864 0.726337 N\n0.277864 0.722137 0.726337 N\n0.277870 0.277870 0.282070 N\n0.722130 0.722130 0.282070 N\n",
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"structure_string": "Cd7 I14\n1.0\n4.286334 -0.000000 -0.000000\n-2.143167 3.712075 -0.000000\n0.000000 0.000000 48.150850\nCd I\n7 14\ndirect\n-0.000000 -0.000000 0.892818 Cd\n0.666666 0.333333 0.464291 Cd\n-0.000000 -0.000000 0.607153 Cd\n0.666666 0.333333 0.321421 Cd\n0.333333 0.666668 0.750040 Cd\n-0.000000 -0.000000 0.178546 Cd\n0.666666 0.333333 0.035701 Cd\n0.333333 0.666668 0.500320 I\n0.666666 0.333333 0.856809 I\n0.333333 0.666668 0.928835 I\n0.000000 0.000000 -0.000298 I\n0.333333 0.666668 0.643167 I\n-0.000000 -0.000000 0.428290 I\n-0.000000 -0.000000 0.786038 I\n0.333333 0.666668 0.214572 I\n0.666666 0.333333 0.714019 I\n0.333333 0.666668 0.071725 I\n0.666666 0.333333 0.142551 I\n0.666666 0.333333 0.571146 I\n0.333333 0.666668 0.357440 I\n-0.000000 -0.000000 0.285414 I\n",
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{
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"created_at": "2022-09-04T14:38:01.484222Z",
"updated_at": "2022-09-04T14:38:01.484239Z",
"structure_string": "C9 N12\n1.0\n4.715657 0.002094 -0.001378\n-2.359660 4.082841 -0.001715\n0.002593 0.006124 9.780688\nC N\n9 12\ndirect\n0.165607 0.311955 0.321225 C\n0.638568 0.785417 0.332745 C\n0.166668 0.786912 0.345827 C\n0.879749 0.713089 0.679161 C\n0.354705 0.186990 0.654559 C\n0.881245 0.186487 0.666073 C\n0.480184 0.028090 0.999416 C\n0.953582 0.499992 0.012499 C\n0.479681 0.501053 0.987901 C\n0.992547 0.962468 0.333973 N\n0.485184 0.472463 0.291499 N\n-0.000128 0.466649 0.334408 N\n0.487311 0.946013 0.373642 N\n0.792047 0.179347 0.040310 N\n0.720645 0.874625 0.706969 N\n0.800115 0.666792 0.001088 N\n0.200016 0.866561 0.667752 N\n0.704192 0.363414 0.667304 N\n0.194204 0.346064 0.624826 N\n0.320610 0.181481 0.958172 N\n0.303257 0.674113 0.000645 N\n",
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{
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"created_at": "2022-09-04T14:37:44.688597Z",
"updated_at": "2022-09-04T14:37:44.688623Z",
"structure_string": "Sr1 Fe2 P4 O14\n1.0\n4.828613 0.035114 -0.018940\n-2.143114 -6.863304 -0.012825\n-0.327079 0.031678 -7.866658\nSr Fe P O\n1 2 4 14\ndirect\n0.500000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.116399 0.229210 0.702165 P\n0.456966 0.378506 0.245126 P\n0.883601 0.770789 0.297835 P\n0.543034 0.621494 0.754875 P\n0.317066 0.446309 0.651996 O\n0.595302 0.808467 0.653511 O\n0.682933 0.553691 0.348005 O\n0.313007 0.096359 0.709798 O\n0.605064 0.353451 0.079302 O\n0.879827 0.183360 0.564135 O\n0.177300 0.429741 0.209751 O\n0.997297 0.762237 0.116763 O\n0.120173 0.816639 0.435866 O\n0.404698 0.191532 0.346490 O\n0.686993 0.903641 0.290202 O\n0.002703 0.237762 0.883238 O\n0.394936 0.646549 0.920699 O\n0.822700 0.570259 0.790250 O\n",
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{
"id": "jvasp-40157",
"created_at": "2022-09-04T14:38:02.063649Z",
"updated_at": "2022-09-04T14:38:02.063685Z",
"structure_string": "Ca6 Sn3 S12\n1.0\n5.857448 -10.145399 -0.000000\n5.857448 10.145399 0.000000\n0.000000 0.000000 3.930976\nCa Sn S\n6 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500001 Ca\n0.666667 0.333333 0.500001 Ca\n0.709906 0.709906 0.500001 Ca\n0.290094 0.000000 0.500001 Ca\n0.000000 0.290094 0.500001 Ca\n0.341115 0.341115 0.000000 Sn\n0.658885 0.000000 0.000000 Sn\n0.000000 0.658885 0.000000 Sn\n0.198935 0.444811 0.000000 S\n0.754126 0.555190 0.000000 S\n0.801065 0.245875 0.000000 S\n0.444811 0.198935 0.000000 S\n0.000000 0.522598 0.500001 S\n0.827254 0.000000 0.500001 S\n0.477402 0.477402 0.500001 S\n0.000000 0.827254 0.500001 S\n0.245875 0.801065 0.000000 S\n0.172746 0.172746 0.500001 S\n0.522598 0.000000 0.500001 S\n0.555190 0.754126 0.000000 S\n",
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{
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"structure_string": "Co1 H12 Br2 O6\n1.0\n6.476001 -0.013973 -0.677738\n-3.022173 4.958711 -2.945467\n0.099597 -0.153751 6.717040\nCo H Br O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.727033 0.439958 0.166990 H\n0.272968 0.560042 0.833010 H\n0.689994 0.016529 0.234905 H\n0.781624 0.455091 0.765095 H\n0.310007 0.983471 0.765094 H\n0.218377 0.544910 0.234905 H\n0.802803 0.859190 0.278981 H\n0.580209 0.523821 0.721018 H\n0.187849 0.356916 0.544764 H\n0.197198 0.140810 0.721018 H\n0.419792 0.476179 0.278982 H\n0.812152 0.643084 0.455236 H\n0.713949 0.105666 0.819614 Br\n0.286052 0.894334 0.180386 Br\n0.712192 0.586646 0.298836 O\n0.287809 0.413355 0.701164 O\n0.839092 0.009173 0.253515 O\n0.755658 0.585577 0.746485 O\n0.160909 -0.009172 0.746485 O\n0.244343 0.414423 0.253515 O\n",
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"elements": [
"Co",
"H",
"Br",
"O"
],
"chemical_system": "Br-Co-H-O",
"density": 2.553860027622904,
"density_atomic": 0.09881925006257336,
"volume": 212.50920227286267,
"volume_molar": 6.094096804202337,
"formula_full": "Co1 H12 Br2 O6",
"formula_reduced": "CoH12(BrO3)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 2.8812938147619045,
"spacegroup": 12
}
]
}