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"structure_string": "Dy6 Ta2 O14\n1.0\n5.265837 3.768722 0.000000\n-5.265837 3.768722 0.000000\n0.000000 0.000000 7.461330\nDy Ta O\n6 2 14\ndirect\n0.535850 0.999664 0.508723 Dy\n0.000336 0.464150 0.491277 Dy\n0.467213 0.467213 0.750000 Dy\n0.532787 0.532787 0.250000 Dy\n0.464150 0.000336 0.008723 Dy\n0.999664 0.535850 0.991277 Dy\n0.001738 0.001738 0.250000 Ta\n0.998261 0.998261 0.750000 Ta\n0.309451 0.052473 0.294088 O\n0.947527 0.690548 0.705912 O\n0.629381 0.370619 0.000000 O\n0.917279 0.671459 0.274604 O\n0.328540 0.082721 0.725395 O\n0.082721 0.328540 0.774604 O\n0.052473 0.309451 0.205912 O\n0.370619 0.629381 0.500000 O\n0.690548 0.947527 0.794088 O\n0.638796 0.361203 0.500000 O\n0.361203 0.638796 0.000000 O\n0.068986 0.931014 0.000000 O\n0.671459 0.917279 0.225395 O\n0.931014 0.068986 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:36:47.947157Z",
"structure_string": "Sr2 P12 Pt8\n1.0\n5.814618 0.000806 0.050244\n0.192227 5.811440 0.050244\n-0.007541 -0.007296 11.588201\nSr P Pt\n2 12 8\ndirect\n0.597912 0.402089 0.250000 Sr\n0.402089 0.597912 0.750000 Sr\n0.129821 0.089453 0.305365 P\n0.608863 0.116376 0.948766 P\n0.116376 0.608862 0.448766 P\n0.391138 0.883625 0.051233 P\n0.615779 0.885576 0.446900 P\n0.883625 0.391138 0.551233 P\n0.384222 0.114425 0.553099 P\n0.885576 0.615778 0.946900 P\n0.089454 0.129820 0.805365 P\n0.870180 0.910547 0.694635 P\n0.910547 0.870180 0.194635 P\n0.114425 0.384222 0.053099 P\n0.506706 0.922687 0.249781 Pt\n0.922687 0.506706 0.749781 Pt\n0.493295 0.077313 0.750218 Pt\n0.500000 0.500000 0.500000 Pt\n0.500000 0.500000 -0.000000 Pt\n0.000000 -0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.077314 0.493295 0.250218 Pt\n",
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{
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"updated_at": "2022-09-04T14:36:58.097500Z",
"structure_string": "Rb12 Br8 O2\n1.0\n9.264329 0.045283 0.218368\n0.214346 9.261959 0.218368\n0.046117 0.045283 9.266787\nRb Br O\n12 8 2\ndirect\n0.220468 0.560708 0.429726 Rb\n0.720468 0.929726 0.060708 Rb\n0.060708 0.720467 0.929726 Rb\n0.439293 0.570274 0.779533 Rb\n0.570275 0.779533 0.439293 Rb\n0.779533 0.439292 0.570275 Rb\n0.929726 0.060707 0.720468 Rb\n0.070275 0.939292 0.279533 Rb\n0.939293 0.279533 0.070274 Rb\n0.560708 0.429726 0.220467 Rb\n0.429726 0.220467 0.560708 Rb\n0.279533 0.070274 0.939293 Rb\n0.878571 0.621429 0.250000 Br\n0.250001 0.878570 0.621430 Br\n0.621430 0.250000 0.878571 Br\n0.121430 0.378570 0.750000 Br\n0.750000 0.121429 0.378571 Br\n0.378571 0.750000 0.121430 Br\n0.250000 0.250000 0.250000 Br\n0.750001 0.750000 0.750001 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:36:48.209618Z",
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"structure_string": "Sm6 Nb2 O14\n1.0\n5.383605 3.849147 0.000000\n-5.383605 3.849147 0.000000\n0.000000 0.000000 7.631358\nSm Nb O\n6 2 14\ndirect\n0.001237 0.462706 0.489994 Sm\n0.537295 0.998764 0.510006 Sm\n0.466746 0.466746 0.750000 Sm\n0.533255 0.533255 0.250000 Sm\n0.998764 0.537295 0.989994 Sm\n0.462706 0.001237 0.010006 Sm\n0.001857 0.001857 0.250000 Nb\n0.998144 0.998144 0.750000 Nb\n0.304632 0.050871 0.294282 O\n0.949130 0.695369 0.705718 O\n0.629450 0.370551 0.000000 O\n0.917955 0.673422 0.272364 O\n0.326579 0.082046 0.727636 O\n0.082046 0.326579 0.772364 O\n0.050871 0.304632 0.205718 O\n0.370551 0.629450 0.500000 O\n0.695369 0.949130 0.794282 O\n0.637511 0.362490 0.500000 O\n0.362490 0.637511 0.000000 O\n0.066671 0.933330 0.000000 O\n0.673422 0.917955 0.227636 O\n0.933330 0.066671 0.500000 O\n",
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"structure_string": "Tl12 S2 Br8\n1.0\n8.756514 0.000000 0.000000\n0.000000 8.756514 0.000000\n0.000000 0.000000 9.393152\nTl S Br\n12 2 8\ndirect\n0.679708 0.886143 0.500000 Tl\n0.500000 0.500000 0.304836 Tl\n0.500000 0.500000 0.695164 Tl\n0.000000 0.000000 0.804836 Tl\n0.386143 0.179708 0.000000 Tl\n0.820291 0.386143 0.000000 Tl\n0.000000 0.000000 0.195164 Tl\n0.886143 0.320291 0.500000 Tl\n0.113857 0.679708 0.500000 Tl\n0.613857 0.820291 0.000000 Tl\n0.320291 0.113857 0.500000 Tl\n0.179708 0.613857 0.000000 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.663234 0.163234 0.250000 Br\n0.163234 0.336766 0.750000 Br\n0.663234 0.163234 0.750000 Br\n0.336766 0.836766 0.750000 Br\n0.836766 0.663234 0.750000 Br\n0.836766 0.663234 0.250000 Br\n0.336766 0.836766 0.250000 Br\n0.163234 0.336766 0.250000 Br\n",
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{
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"structure_string": "Hg6 B4 O12\n1.0\n6.750811 -0.071494 0.782628\n0.688915 6.715947 0.782628\n-0.080051 -0.071494 6.795553\nHg B O\n6 4 12\ndirect\n0.608435 0.891565 0.250000 Hg\n0.891564 0.250001 0.608435 Hg\n0.391565 0.108436 0.750000 Hg\n0.750000 0.391565 0.108436 Hg\n0.108435 0.750001 0.391565 Hg\n0.250000 0.608436 0.891564 Hg\n0.114191 0.114191 0.114191 B\n0.385809 0.385810 0.385809 B\n0.614190 0.614192 0.614191 B\n0.885808 0.885811 0.885809 B\n0.788812 0.536952 0.515871 O\n0.515871 0.788814 0.536951 O\n0.536950 0.515872 0.788813 O\n0.711186 0.984130 0.963049 O\n0.036951 0.288813 0.015871 O\n0.015871 0.036951 0.288813 O\n0.484129 0.211188 0.463049 O\n0.463049 0.484129 0.211187 O\n0.211187 0.463050 0.484129 O\n0.963049 0.711189 0.984129 O\n0.984128 0.963051 0.711187 O\n0.288813 0.015871 0.036951 O\n",
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"structure_string": "La4 Pt4 O14\n1.0\n-5.298778 5.298778 -0.000000\n5.298778 -0.000000 5.298778\n5.298778 5.298778 0.000000\nLa Pt O\n4 4 14\ndirect\n0.625000 0.750000 0.125000 La\n0.125000 0.250000 0.125000 La\n0.125000 0.750000 0.125000 La\n0.125000 0.250000 0.625000 La\n0.625000 0.250000 0.125000 Pt\n0.625000 0.250000 0.625000 Pt\n0.625000 0.750000 0.625000 Pt\n0.125000 0.750000 0.625000 Pt\n0.957427 0.914853 0.542574 O\n0.542574 0.085147 0.957427 O\n0.957427 0.500000 0.957427 O\n0.250000 0.500000 0.250000 O\n0.542574 0.500000 0.542574 O\n0.292574 0.000000 0.707427 O\n0.292574 0.000000 0.292574 O\n0.707427 0.000000 0.707427 O\n0.000000 0.000000 0.000000 O\n0.542574 0.500000 0.957427 O\n0.707427 0.414853 0.292574 O\n0.707427 0.000000 0.292574 O\n0.957427 0.500000 0.542574 O\n0.292574 0.585147 0.707427 O\n",
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"structure_string": "Li2 V2 P4 O14\n1.0\n0.000000 4.849325 0.047506\n8.128109 0.000000 0.000000\n0.000000 -2.253687 -6.647424\nLi V P O\n2 2 4 14\ndirect\n0.826787 0.640269 0.331337 Li\n0.173213 0.140269 0.668661 Li\n0.784100 0.000274 0.271039 V\n0.215900 0.500274 0.728960 V\n0.595408 0.321609 0.475381 P\n0.404592 0.821609 0.524618 P\n0.794000 0.714582 0.918026 P\n0.206000 0.214582 0.081972 P\n0.750907 0.155956 0.489921 O\n0.249093 0.655956 0.510078 O\n0.871947 0.801799 0.121046 O\n0.060209 0.675472 0.857170 O\n0.608364 0.821620 0.398228 O\n0.391636 0.321620 0.601771 O\n0.392466 0.061638 0.085262 O\n0.809723 0.465924 0.518044 O\n0.607534 0.561638 0.914737 O\n0.128053 0.301799 0.878953 O\n0.398009 0.348955 0.242949 O\n0.190276 0.965924 0.481955 O\n0.601991 0.848955 0.757050 O\n0.939791 0.175472 0.142829 O\n",
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"structure_string": "Sr4 Ta4 O14\n1.0\n3.949688 0.000000 -0.573177\n0.000000 5.730370 0.000000\n-0.014172 0.000000 13.797308\nSr Ta O\n4 4 14\ndirect\n0.288142 0.731741 0.576282 Sr\n0.711859 0.231741 0.423718 Sr\n0.446601 0.269238 0.893200 Sr\n0.553400 0.769238 0.106800 Sr\n0.839778 0.250921 0.679555 Ta\n0.944616 0.763870 0.889228 Ta\n0.055385 0.263870 0.110772 Ta\n0.160223 0.750921 0.320445 Ta\n0.797297 0.995725 0.594593 O\n0.202704 0.495725 0.405407 O\n0.905276 0.047075 0.810550 O\n0.789035 0.473867 0.578067 O\n0.995185 0.498971 0.990368 O\n0.547238 0.270767 0.094474 O\n0.452763 0.770767 0.905526 O\n0.649849 0.765019 0.299695 O\n0.350152 0.265019 0.700305 O\n0.105047 0.032605 0.210093 O\n0.894954 0.532605 0.789907 O\n0.210966 0.973867 0.421933 O\n0.004816 0.998971 0.009632 O\n0.094725 0.547075 0.189450 O\n",
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"created_at": "2022-09-04T14:36:47.430153Z",
"updated_at": "2022-09-04T14:36:47.430171Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.457697 -0.016288 -0.430454\n-2.184252 4.351939 -0.360312\n-0.026727 0.590933 9.607275\nZn H C O\n1 10 7 4\ndirect\n0.902239 0.355219 0.820640 Zn\n0.968588 0.196297 0.478286 H\n0.386911 0.627440 0.191512 H\n0.089846 0.671172 0.285015 H\n0.471445 0.224628 0.341933 H\n0.761035 0.200373 0.236044 H\n0.122170 0.093326 0.109213 H\n0.891153 0.697886 0.051239 H\n0.431854 0.999980 0.586388 H\n0.310456 0.625517 0.507633 H\n0.844635 0.830438 0.395307 H\n0.732778 0.780317 0.664311 C\n0.525231 0.842626 0.547280 C\n0.748539 0.988873 0.431399 C\n0.573545 0.070050 0.305746 C\n0.292733 0.792997 0.220662 C\n0.142589 0.880550 0.086959 C\n0.366913 0.928739 0.973041 C\n0.602345 0.197977 0.968080 O\n0.948454 0.999194 0.748007 O\n0.699339 0.507161 0.668097 O\n0.331575 0.701883 0.893398 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9800048327460489,
"density_atomic": 0.11733943273298107,
"volume": 187.4902535967039,
"volume_molar": 5.1322395376702135,
"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.3669374727272725,
"spacegroup": 1
}
]
}