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{
"id": "jvasp-11376",
"created_at": "2022-09-04T14:37:06.862267Z",
"updated_at": "2022-09-04T14:37:06.862294Z",
"structure_string": "K4 Ta2 Ag2 S8\n1.0\n5.741353 0.000000 1.503223\n2.870676 6.558094 0.751612\n0.027550 -0.000000 11.610542\nK Ta Ag S\n4 2 2 8\ndirect\n0.193412 0.250000 0.613175 K\n0.806588 0.750000 0.386825 K\n0.556588 0.250000 0.886825 K\n0.443413 0.750000 0.113175 K\n0.625000 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Ta\n0.125001 0.750000 0.750000 Ag\n0.875000 0.250000 0.250000 Ag\n0.883932 0.539689 0.869124 S\n0.792745 0.960310 0.630875 S\n0.576380 0.539689 0.630876 S\n0.246945 0.960310 0.869124 S\n0.116068 0.460311 0.130876 S\n0.753056 0.039689 0.130876 S\n0.423621 0.460311 0.369124 S\n0.207255 0.039689 0.369124 S\n",
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{
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"structure_string": "Sr2 La1 Ta1 O6\n1.0\n5.286176 -0.000000 3.051975\n1.762059 4.983855 3.051975\n-0.000000 -0.000000 6.103950\nSr La Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.749999 0.750001 Sr\n0.500001 0.500000 0.500001 La\n0.000000 0.000000 0.000000 Ta\n0.769299 0.230702 0.230702 O\n0.230703 0.769297 0.769299 O\n0.230703 0.769297 0.230703 O\n0.769299 0.230702 0.769299 O\n0.230702 0.230702 0.769298 O\n0.769299 0.769297 0.230703 O\n",
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{
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"created_at": "2022-09-04T14:37:14.999565Z",
"updated_at": "2022-09-04T14:37:14.999591Z",
"structure_string": "Sn1 H18 C10 O4\n1.0\n4.858637 0.078362 -0.647931\n-2.426168 7.108811 -1.326587\n-0.029732 0.122809 8.454368\nSn H C O\n1 18 10 4\ndirect\n0.838615 0.700547 0.319283 Sn\n0.595853 0.372067 0.906932 H\n0.248509 0.024425 0.462648 H\n0.768881 0.335525 0.240099 H\n0.428756 0.376690 0.175831 H\n0.544146 0.370789 0.385294 H\n0.574585 0.233181 0.714885 H\n0.132866 0.030313 0.253209 H\n0.138663 0.442612 0.789386 H\n0.908311 0.065561 0.398513 H\n0.684346 0.540008 0.637996 H\n0.592660 0.678148 0.794868 H\n0.992810 0.861058 0.000564 H\n0.084483 0.722894 0.843707 H\n0.538461 0.958439 0.849142 H\n0.531708 0.084040 0.040957 H\n0.102493 0.167849 0.923598 H\n0.081260 0.028947 0.731566 H\n0.145416 0.317047 0.597555 H\n0.235018 0.117271 0.841950 C\n0.392377 -0.000604 0.925464 C\n0.177866 0.827005 0.958438 C\n0.499286 0.574062 0.680120 C\n0.284740 0.401660 0.713059 C\n0.301542 0.729875 0.079374 C\n0.375658 0.671225 0.559200 C\n0.062117 -0.007020 0.363982 C\n0.615053 0.408122 0.274557 C\n0.442077 0.283757 0.796546 C\n0.104734 0.650270 0.539717 O\n0.134591 0.627405 0.155302 O\n0.572463 0.750831 0.098841 O\n0.542652 0.773711 0.483304 O\n",
"nsites": 33,
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],
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"density": 1.8099372707542996,
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"volume": 294.4646255375117,
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"formula_full": "Sn1 H18 C10 O4",
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{
"id": "jvasp-11774",
"created_at": "2022-09-04T14:37:13.233058Z",
"updated_at": "2022-09-04T14:37:13.233080Z",
"structure_string": "Ba2 Ca1 W1 O6\n1.0\n5.204627 0.010531 2.995500\n1.742231 4.881619 2.987848\n0.028456 0.007706 5.982637\nBa Ca W O\n2 1 1 6\ndirect\n0.250681 0.750218 0.750218 Ba\n0.749319 0.249783 0.249782 Ba\n0.499999 0.999999 0.000001 Ca\n0.000000 0.499999 0.500001 W\n0.752713 0.749197 0.289081 O\n0.247287 0.710919 0.250803 O\n0.247288 0.250805 0.710919 O\n0.752712 0.289080 0.749197 O\n0.191640 0.271130 0.271131 O\n0.808361 0.728870 0.728871 O\n",
"nsites": 10,
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"formula_full": "Ba2 Ca1 W1 O6",
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{
"id": "jvasp-12029",
"created_at": "2022-09-04T14:37:06.843948Z",
"updated_at": "2022-09-04T14:37:06.843967Z",
"structure_string": "Mn2 Sb2 Se4 I2\n1.0\n4.059568 0.000000 -0.000000\n-2.029784 6.677579 -0.165566\n-0.000000 -0.027821 10.084324\nMn Sb Se I\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.708302 0.416601 0.313777 Sb\n0.291700 0.583400 0.686222 Sb\n0.071708 0.143414 0.257874 Se\n0.363552 0.727102 0.443064 Se\n0.928294 0.856586 0.742126 Se\n0.636450 0.272898 0.556935 Se\n0.635632 0.271263 0.926169 I\n0.364370 0.728738 0.073831 I\n",
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"volume": 273.3480232752039,
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"formula_full": "Mn2 Sb2 Se4 I2",
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{
"id": "jvasp-51412",
"created_at": "2022-09-04T14:37:13.219170Z",
"updated_at": "2022-09-04T14:37:13.219199Z",
"structure_string": "Ca1 Zn2 P2 O2\n1.0\n4.491826 0.000313 -0.000003\n-2.245641 3.889566 -0.000000\n0.000381 0.000219 6.974195\nCa Zn P O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333367 0.666684 0.251798 Zn\n0.666634 0.333317 0.748203 Zn\n0.333330 0.666665 0.749102 P\n0.666671 0.333335 0.250899 P\n0.333263 0.666631 0.526388 O\n0.666739 0.333369 0.473613 O\n",
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],
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"density_atomic": 0.057446346341301496,
"volume": 121.85283217859403,
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"formula_full": "Ca1 Zn2 P2 O2",
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"formula_anonymous": "AB2C2D2",
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{
"id": "jvasp-11771",
"created_at": "2022-09-04T14:37:08.116402Z",
"updated_at": "2022-09-04T14:37:08.116424Z",
"structure_string": "Ba2 U1 Ni1 O6\n1.0\n5.131517 0.000000 2.962682\n1.710506 4.838041 2.962682\n0.000000 0.000000 5.925365\nBa U Ni O\n2 1 1 6\ndirect\n0.249999 0.250001 0.249999 Ba\n0.750000 0.750001 0.749999 Ba\n0.000000 0.000000 0.000000 U\n0.500001 0.500000 0.500000 Ni\n0.249685 0.750315 0.750314 O\n0.249685 0.750315 0.249684 O\n0.750314 0.249686 0.750314 O\n0.249686 0.249686 0.750314 O\n0.750314 0.249686 0.249685 O\n0.750317 0.750315 0.249683 O\n",
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{
"id": "jvasp-52874",
"created_at": "2022-09-04T14:37:06.351986Z",
"updated_at": "2022-09-04T14:37:06.352010Z",
"structure_string": "Ba2 H8 Br4 O4\n1.0\n4.828167 3.545454 -2.090145\n-4.828167 3.545454 2.090145\n-0.007890 0.000000 8.367172\nBa H Br O\n2 8 4 4\ndirect\n0.899191 0.899191 0.750000 Ba\n0.100808 0.100808 0.250000 Ba\n0.604941 0.753266 0.368133 H\n0.395058 0.246733 0.631867 H\n0.246733 0.395058 0.868132 H\n0.753266 0.604941 0.131867 H\n0.590354 0.767336 0.049572 H\n0.232663 0.409645 0.549572 H\n0.409645 0.232663 0.950428 H\n0.767336 0.590354 0.450428 H\n0.741728 0.304926 0.852481 Br\n0.304926 0.741728 0.647519 Br\n0.258271 0.695073 0.147519 Br\n0.695073 0.258271 0.352481 Br\n0.748509 0.762709 0.058287 O\n0.251490 0.237290 0.941712 O\n0.237290 0.251490 0.558287 O\n0.762709 0.748509 0.441712 O\n",
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"formula_full": "Ba2 H8 Br4 O4",
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{
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"created_at": "2022-09-04T14:37:06.353791Z",
"updated_at": "2022-09-04T14:37:06.353810Z",
"structure_string": "Sr3 Co2 Cl2 O5\n1.0\n3.814800 -0.000000 -0.613805\n-0.098761 3.813521 -0.613805\n0.031826 0.032661 12.359198\nSr Co Cl O\n3 2 2 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.154866 0.154867 0.309734 Sr\n0.845134 0.845132 0.690267 Sr\n0.423332 0.423332 0.846664 Co\n0.576668 0.576669 0.153338 Co\n0.295204 0.295202 0.590405 Cl\n0.704799 0.704796 0.409596 Cl\n0.500000 0.500001 0.000000 O\n0.413431 0.913430 0.826860 O\n0.913431 0.413429 0.826860 O\n0.086570 0.586569 0.173141 O\n0.586570 0.086571 0.173141 O\n",
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{
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"created_at": "2022-09-04T14:37:27.048931Z",
"updated_at": "2022-09-04T14:37:27.048958Z",
"structure_string": "Cu4 H6 Cl2 O6\n1.0\n3.480119 2.009247 4.616139\n-3.480119 2.009247 4.616139\n-0.000000 -4.018494 4.616139\nCu H Cl O\n4 6 2 6\ndirect\n0.500001 0.500001 0.499999 Cu\n0.500000 0.500000 -0.000001 Cu\n0.500000 0.000000 0.499999 Cu\n0.000000 0.500000 0.499999 Cu\n0.821146 0.221268 0.221267 H\n0.221268 0.221268 0.821144 H\n0.221268 0.821146 0.221267 H\n0.778733 0.178855 0.778732 H\n0.778733 0.778733 0.178854 H\n0.178855 0.778733 0.778732 H\n0.820779 0.820779 0.820777 Cl\n0.179222 0.179222 0.179221 Cl\n0.267213 0.267213 0.640142 O\n0.359858 0.732788 0.732786 O\n0.732788 0.732788 0.359856 O\n0.732788 0.359858 0.732786 O\n0.640143 0.267213 0.267212 O\n0.267213 0.640143 0.267212 O\n",
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{
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"created_at": "2022-09-04T14:37:20.124959Z",
"updated_at": "2022-09-04T14:37:20.124982Z",
"structure_string": "Zn2 Cu1 As2 O8\n1.0\n-5.143490 0.019907 -0.049064\n2.030823 4.955688 0.030423\n-0.373850 -2.403410 -6.311256\nZn Cu As O\n2 1 2 8\ndirect\n0.766384 0.265737 0.815883 Zn\n0.233617 0.734264 0.184117 Zn\n0.500001 0.500001 0.500000 Cu\n0.134245 0.860615 0.725013 As\n0.865756 0.139386 0.274987 As\n0.731834 0.294088 0.509619 O\n0.268167 0.705913 0.490381 O\n0.634281 0.797647 0.147645 O\n0.365720 0.202354 0.852355 O\n0.909591 0.348129 0.121937 O\n0.813970 0.873367 0.666726 O\n0.186031 0.126634 0.333274 O\n0.090410 0.651872 0.878063 O\n",
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"volume": 160.89837203100066,
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"formula_full": "Zn2 Cu1 As2 O8",
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{
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"created_at": "2022-09-04T14:37:13.204007Z",
"updated_at": "2022-09-04T14:37:13.204031Z",
"structure_string": "Sr1 Ta2 Bi2 O9\n1.0\n3.888016 0.000000 -0.600006\n-0.092594 3.886914 -0.600006\n-0.026612 -0.027253 12.724671\nSr Ta Bi O\n1 2 2 9\ndirect\n0.000000 0.000000 0.000000 Sr\n0.586065 0.586063 0.172127 Ta\n0.413938 0.413937 0.827873 Ta\n0.199970 0.199969 0.399937 Bi\n0.800033 0.800031 0.600063 Bi\n0.077260 0.577258 0.154518 O\n0.250001 0.750000 0.500000 O\n0.422743 0.922741 0.845481 O\n0.500001 0.500000 -0.000000 O\n0.922743 0.422742 0.845481 O\n0.337550 0.337549 0.675098 O\n0.577260 0.077259 0.154518 O\n0.750001 0.250000 0.500000 O\n0.662452 0.662450 0.324901 O\n",
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}