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{
"id": "jvasp-85682",
"created_at": "2022-09-04T14:36:11.422024Z",
"updated_at": "2022-09-04T14:36:11.422045Z",
"structure_string": "H4 Pb4 Br4 O4\n1.0\n7.390297 0.000000 0.000000\n-0.000000 4.108190 0.000000\n0.000000 0.000000 10.105394\nH Pb Br O\n4 4 4 4\ndirect\n0.791648 0.250000 0.115146 H\n0.291648 0.250000 0.384854 H\n0.208353 0.750000 0.884854 H\n0.708353 0.750000 0.615146 H\n0.696682 0.250000 0.414483 Pb\n0.196682 0.250000 0.085517 Pb\n0.303318 0.750000 0.585516 Pb\n0.803319 0.750000 0.914483 Pb\n0.553184 0.750000 0.179845 Br\n0.053183 0.750000 0.320155 Br\n0.446817 0.250000 0.820154 Br\n0.946817 0.250000 0.679845 Br\n0.874728 0.250000 0.039445 O\n0.374727 0.250000 0.460555 O\n0.125273 0.750000 0.960555 O\n0.625273 0.750000 0.539444 O\n",
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"formula_full": "H4 Pb4 Br4 O4",
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{
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"structure_string": "Eu1 Mg2 H6\n1.0\n3.626074 0.000042 -0.000040\n0.000042 3.626205 -0.000002\n-0.000084 0.000003 7.966468\nEu Mg H\n1 2 6\ndirect\n-0.000004 0.000008 -0.000000 Eu\n0.499991 0.500000 0.723418 Mg\n0.500008 0.500003 0.276579 Mg\n0.499994 -0.000003 0.805839 H\n-0.000004 0.500002 0.805841 H\n0.500003 0.000001 0.194161 H\n0.000004 0.500005 0.194160 H\n0.500005 0.499987 0.000000 H\n0.499999 0.499997 0.500004 H\n",
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"volume": 104.75019282582225,
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"formula_full": "Eu1 Mg2 H6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 123
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{
"id": "jvasp-85684",
"created_at": "2022-09-04T14:35:41.713703Z",
"updated_at": "2022-09-04T14:35:41.713736Z",
"structure_string": "Hg2 H4 N2 Cl2\n1.0\n6.841971 0.000000 0.000000\n0.000000 4.404313 0.000000\n0.000000 0.000000 5.095614\nHg H N Cl\n2 4 2 2\ndirect\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.250000 0.811505 0.362282 H\n0.750000 0.811505 0.637717 H\n0.750000 0.188494 0.637717 H\n0.250000 0.188494 0.362282 H\n0.250000 0.000000 0.240176 N\n0.750000 0.000000 0.759823 N\n0.250000 0.500000 0.715735 Cl\n0.750000 0.500000 0.284264 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density_atomic": 0.06512445074307661,
"volume": 153.55215876524073,
"volume_molar": 9.247127140861476,
"formula_full": "Hg2 H4 N2 Cl2",
"formula_reduced": "HgH2NCl",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.8043843835000004,
"spacegroup": 51
},
{
"id": "jvasp-85685",
"created_at": "2022-09-04T14:35:50.656310Z",
"updated_at": "2022-09-04T14:35:50.656338Z",
"structure_string": "Eu2 Mg2 H8\n1.0\n1.829036 6.216126 0.000000\n-1.829036 6.216126 0.000000\n0.000000 0.000000 5.514396\nEu Mg H\n2 2 8\ndirect\n0.837726 0.837726 0.764853 Eu\n0.162275 0.162275 0.264853 Eu\n0.578176 0.578176 0.714314 Mg\n0.421825 0.421825 0.214314 Mg\n0.673380 0.673380 -0.004976 H\n0.326620 0.326620 0.495025 H\n0.704990 0.704990 0.501712 H\n0.295011 0.295011 0.001712 H\n0.979920 0.979920 0.090931 H\n0.020080 0.020080 0.590931 H\n0.441768 0.441768 0.834168 H\n0.558233 0.558233 0.334167 H\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.09569984566509666,
"volume": 125.39205174890476,
"volume_molar": 6.292738215142572,
"formula_full": "Eu2 Mg2 H8",
"formula_reduced": "EuMgH4",
"formula_anonymous": "ABC4",
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"spacegroup": 36
},
{
"id": "jvasp-85686",
"created_at": "2022-09-04T14:36:02.609312Z",
"updated_at": "2022-09-04T14:36:02.609326Z",
"structure_string": "Na2 Zn1 H4 Se2 O10\n1.0\n5.718319 -0.007489 -1.803163\n-2.683877 6.545901 -1.110686\n-0.083518 0.000340 5.584505\nNa Zn H Se O\n2 1 4 2 10\ndirect\n0.723696 0.247627 0.346428 Na\n0.276303 0.752372 0.653573 Na\n0.000000 0.000000 0.000000 Zn\n0.871276 0.607841 0.853496 H\n0.128723 0.392159 0.146505 H\n0.154422 0.701474 0.078377 H\n0.845577 0.298526 0.921624 H\n0.661036 0.758760 0.324090 Se\n0.338963 0.241240 0.675911 Se\n0.641580 0.371568 0.716348 O\n0.358419 0.628432 0.283653 O\n0.175180 0.389574 0.655124 O\n0.824819 0.610425 0.344877 O\n0.652523 0.862777 0.070823 O\n0.773256 0.954916 0.594958 O\n0.347476 0.137223 0.929177 O\n0.037084 0.727898 0.925720 O\n0.226743 0.045083 0.405042 O\n0.962915 0.272102 0.074280 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 3.460433143321408,
"density_atomic": 0.09137174130133432,
"volume": 207.94175233390828,
"volume_molar": 6.590813170715023,
"formula_full": "Na2 Zn1 H4 Se2 O10",
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{
"id": "jvasp-85687",
"created_at": "2022-09-04T14:36:12.656854Z",
"updated_at": "2022-09-04T14:36:12.656865Z",
"structure_string": "Na2 Sn1 H6 O6\n1.0\n2.974541 1.717353 4.694902\n-2.974541 1.717353 4.694902\n0.000000 -3.434704 4.694902\nNa Sn H O\n2 1 6 6\ndirect\n0.667210 0.667210 0.667210 Na\n0.332790 0.332790 0.332790 Na\n0.000000 0.000000 0.000000 Sn\n0.868736 0.386348 0.188558 H\n0.386348 0.188558 0.868736 H\n0.188558 0.868736 0.386348 H\n0.131264 0.613652 0.811442 H\n0.613651 0.811442 0.131264 H\n0.811442 0.131264 0.613652 H\n0.376013 0.083932 0.784699 O\n0.083931 0.784699 0.376013 O\n0.784699 0.376013 0.083932 O\n0.623986 0.916068 0.215301 O\n0.916068 0.215300 0.623987 O\n0.215300 0.623987 0.916068 O\n",
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"density_atomic": 0.10423993055005874,
"volume": 143.89879119112237,
"volume_molar": 5.777191838311913,
"formula_full": "Na2 Sn1 H6 O6",
"formula_reduced": "Na2Sn(HO)6",
"formula_anonymous": "AB2C6D6",
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"spacegroup": 148
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{
"id": "jvasp-85688",
"created_at": "2022-09-04T14:36:20.806531Z",
"updated_at": "2022-09-04T14:36:20.806561Z",
"structure_string": "Ce4 Ni4 Sn4 H4\n1.0\n7.269184 0.000000 0.000000\n0.000000 8.297821 0.000000\n0.000000 0.000000 4.352847\nCe Ni Sn H\n4 4 4 4\ndirect\n0.511304 0.192966 0.242753 Ce\n0.488697 0.807034 0.742753 Ce\n0.988696 0.692966 0.742753 Ce\n0.011303 0.307034 0.242753 Ce\n0.284485 0.603604 0.242745 Ni\n0.715515 0.396396 0.742745 Ni\n0.215515 0.103604 0.742745 Ni\n0.784484 0.896396 0.242745 Ni\n0.170885 0.926299 0.242749 Sn\n0.829115 0.073701 0.742750 Sn\n0.329115 0.426299 0.742750 Sn\n0.670884 0.573701 0.242749 Sn\n0.943005 0.420006 0.742754 H\n0.056995 0.579994 0.242754 H\n0.556995 0.920005 0.242754 H\n0.443005 0.079994 0.742754 H\n",
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],
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"formula_full": "Ce4 Ni4 Sn4 H4",
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{
"id": "jvasp-85689",
"created_at": "2022-09-04T14:35:47.933735Z",
"updated_at": "2022-09-04T14:35:47.933761Z",
"structure_string": "K2 H6 Pb1 O6\n1.0\n3.353541 1.936168 4.227054\n-3.353541 1.936168 4.227054\n0.000000 -3.872335 4.227054\nK H Pb O\n2 6 1 6\ndirect\n0.709518 0.709518 0.709517 K\n0.290481 0.290481 0.290481 K\n0.632721 0.195241 0.747368 H\n0.195241 0.747369 0.632720 H\n0.747369 0.632721 0.195240 H\n0.367278 0.804759 0.252630 H\n0.804759 0.252631 0.367277 H\n0.252631 0.367278 0.804758 H\n0.000000 0.000000 0.000000 Pb\n0.813248 0.207577 0.684339 O\n0.207577 0.684340 0.813247 O\n0.684340 0.813248 0.207575 O\n0.186752 0.792423 0.315658 O\n0.792423 0.315659 0.186751 O\n0.315659 0.186752 0.792422 O\n",
"nsites": 15,
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],
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"density_atomic": 0.0910868386193485,
"volume": 164.67801745414542,
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"formula_full": "K2 H6 Pb1 O6",
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{
"id": "jvasp-8569",
"created_at": "2022-09-04T14:37:04.642428Z",
"updated_at": "2022-09-04T14:37:04.642436Z",
"structure_string": "Ga1 Bi1 O3\n1.0\n3.888867 0.000000 0.000000\n0.000000 3.888867 0.000000\n-0.000000 0.000000 3.888867\nGa Bi O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ga1 Bi1 O3",
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"spacegroup": 221
},
{
"id": "jvasp-85691",
"created_at": "2022-09-04T14:35:54.802438Z",
"updated_at": "2022-09-04T14:35:54.802453Z",
"structure_string": "Na2 Hf1 H6 O6\n1.0\n2.986175 1.723998 4.719139\n-2.986171 1.724068 4.719118\n0.000062 -3.447979 4.719106\nNa Hf H O\n2 1 6 6\ndirect\n0.168028 0.168018 0.168030 Na\n0.831972 0.831984 0.831970 Na\n0.500000 0.500001 0.500000 Hf\n0.077485 0.646998 0.325024 H\n0.646979 0.325041 0.077483 H\n0.325032 0.077490 0.646967 H\n0.922515 0.353004 0.674976 H\n0.353020 0.674961 0.922517 H\n0.674968 0.922511 0.353033 H\n0.128188 0.712646 0.414211 O\n0.712651 0.414225 0.128164 O\n0.414206 0.128190 0.712633 O\n0.871812 0.287355 0.585789 O\n0.287349 0.585777 0.871836 O\n0.585794 0.871811 0.287367 O\n",
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{
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"created_at": "2022-09-04T14:35:59.397096Z",
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"structure_string": "Ca10 Ge6 H2\n1.0\n-3.854260 3.854260 7.193156\n3.854260 -3.854260 7.193156\n3.854260 3.854260 -7.193156\nCa Ge H\n10 6 2\ndirect\n0.500000 0.500000 0.000000 Ca\n0.315804 0.482696 0.500000 Ca\n0.815804 0.315804 0.833108 Ca\n0.482697 0.982697 0.166892 Ca\n0.684197 0.517304 0.500000 Ca\n0.982697 0.815804 0.500000 Ca\n0.184197 0.684197 0.166892 Ca\n0.517304 0.017304 0.833108 Ca\n0.000000 0.000000 0.000000 Ca\n0.017304 0.184196 0.500000 Ca\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n0.881480 0.381480 0.262960 Ge\n0.118520 0.618520 0.737040 Ge\n0.381480 0.118520 0.500000 Ge\n0.618521 0.881480 0.500000 Ge\n0.250000 0.750000 0.500000 H\n0.750000 0.250000 0.500000 H\n",
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"formula_full": "Ca10 Ge6 H2",
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{
"id": "jvasp-85695",
"created_at": "2022-09-04T14:36:03.944138Z",
"updated_at": "2022-09-04T14:36:03.944156Z",
"structure_string": "Ti2 Fe2 H4\n1.0\n4.649443 -0.028265 0.000000\n-0.597195 4.611494 0.000000\n0.000000 0.000000 2.782959\nTi Fe H\n2 2 4\ndirect\n0.717988 0.781981 0.500000 Ti\n0.282011 0.218017 0.500000 Ti\n0.793832 0.293809 0.000000 Fe\n0.206166 0.706189 0.000000 Fe\n0.000000 0.000000 0.000000 H\n0.500000 -0.000001 0.000000 H\n0.499999 0.499999 0.000000 H\n-0.000001 0.500000 0.500000 H\n",
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"formula_full": "Ti2 Fe2 H4",
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"formula_anonymous": "ABC2",
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"spacegroup": 65
}
]
}