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{
"id": "jvasp-116969",
"created_at": "2022-09-04T14:38:47.751237Z",
"updated_at": "2022-09-04T14:38:47.751255Z",
"structure_string": "Yb3 P6 Pd20\n1.0\n7.488626 -0.000000 4.323560\n2.496209 7.060344 4.323560\n-0.000000 -0.000000 8.647120\nYb P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750001 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Yb\n0.263461 0.263460 0.736539 P\n0.736540 0.263460 0.736539 P\n0.736540 0.736539 0.263460 P\n0.263461 0.736539 0.736539 P\n0.736540 0.263460 0.263460 P\n0.263461 0.736539 0.263461 P\n0.000000 0.345329 0.654671 Pd\n0.000000 0.000000 0.654671 Pd\n0.000000 0.000000 0.345329 Pd\n0.345330 0.000000 0.654670 Pd\n0.000000 0.654670 0.000000 Pd\n0.654671 0.000000 0.345329 Pd\n0.000000 0.345329 0.000000 Pd\n0.000000 0.654670 0.345329 Pd\n0.654671 0.000000 -0.000000 Pd\n0.615771 0.152686 0.615771 Pd\n0.152686 0.615771 0.615771 Pd\n0.847315 0.384229 0.384229 Pd\n0.654671 0.345329 -0.000000 Pd\n0.615772 0.615771 0.152686 Pd\n0.384230 0.847314 0.384229 Pd\n0.384229 0.384229 0.847314 Pd\n0.615772 0.615771 0.615771 Pd\n0.384229 0.384229 0.384229 Pd\n0.345330 0.000000 -0.000000 Pd\n0.345330 0.654670 -0.000000 Pd\n",
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{
"id": "jvasp-98628",
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"structure_string": "Rb1 Co1 H24 C14 N8\n1.0\n-4.331392 4.331392 6.092309\n4.331392 -4.331392 6.092309\n4.331392 4.331392 -6.092309\nRb Co H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Co\n0.463673 0.189296 0.391491 H\n0.797805 0.072182 0.608509 H\n0.072182 0.463673 0.274376 H\n0.536327 0.810704 0.608509 H\n0.202194 0.927818 0.391491 H\n0.810704 0.202194 0.274376 H\n0.927818 0.536327 0.725623 H\n0.632585 0.292689 0.676669 H\n0.616019 0.955916 0.323331 H\n0.292689 0.616019 0.660103 H\n0.955916 0.632585 0.339897 H\n0.189296 0.797805 0.725623 H\n0.383980 0.044084 0.676669 H\n0.707311 0.383981 0.339897 H\n0.044084 0.367414 0.660103 H\n0.601932 0.437388 0.576649 H\n0.860738 0.025283 0.423351 H\n0.437388 0.860738 0.835455 H\n0.025283 0.601932 0.164545 H\n0.398068 0.562612 0.423351 H\n0.139261 -0.025283 0.576649 H\n0.367415 0.707311 0.323331 H\n0.562612 0.139262 0.164545 H\n-0.025283 0.398067 0.835455 H\n0.400012 0.703922 0.461055 C\n0.061044 0.599988 0.303910 C\n0.599988 0.296078 0.538944 C\n0.757134 0.061044 0.461055 C\n0.242866 0.938956 0.538944 C\n0.296078 0.757134 0.696090 C\n0.703922 0.242866 0.303910 C\n0.126673 0.177788 0.304460 C\n0.873327 0.822212 0.695539 C\n0.822212 0.126673 0.948885 C\n0.177788 0.873327 0.051115 C\n0.155476 0.155476 -0.000000 C\n0.844524 0.844524 -0.000000 C\n0.938956 0.400012 0.696090 C\n0.750000 0.250000 0.500000 N\n0.748340 0.748340 -0.000000 N\n0.251660 0.251660 0.000000 N\n0.286160 0.792169 0.078329 N\n0.713840 0.207830 0.921671 N\n0.207830 0.286159 0.493990 N\n0.792169 0.713840 0.506010 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 48,
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"Co",
"H",
"C",
"N"
],
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"density_atomic": 0.10498913156989427,
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"formula_full": "Rb1 Co1 H24 C14 N8",
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{
"id": "jvasp-91229",
"created_at": "2022-09-04T14:35:54.904921Z",
"updated_at": "2022-09-04T14:35:54.904948Z",
"structure_string": "K4 Pd6 Se8\n1.0\n6.230249 0.000000 1.488924\n3.115124 5.505599 0.744461\n0.101975 0.000000 13.352681\nK Pd Se\n4 6 8\ndirect\n0.302080 0.250000 0.395840 K\n0.447919 0.250000 0.104160 K\n0.697918 0.750000 0.604160 K\n0.552079 0.750000 0.895839 K\n0.124999 0.750000 0.750000 Pd\n0.626033 0.250000 0.747931 Pd\n0.123965 0.250000 0.752069 Pd\n0.373965 0.750000 0.252069 Pd\n0.876033 0.750000 0.247931 Pd\n0.875000 0.250000 0.250000 Pd\n0.886564 0.084791 0.879211 Se\n0.765776 0.584791 0.120789 Se\n0.971356 0.915210 0.379211 Se\n0.113434 0.915210 0.120789 Se\n0.234223 0.415210 0.879211 Se\n0.028643 0.084791 0.620789 Se\n0.350566 0.415210 0.620789 Se\n0.649433 0.584791 0.379211 Se\n",
"nsites": 18,
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"elements": [
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"formula_full": "K4 Pd6 Se8",
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},
{
"id": "jvasp-40214",
"created_at": "2022-09-04T14:38:03.386916Z",
"updated_at": "2022-09-04T14:38:03.386937Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n6.591084 0.000000 0.000000\n-0.000000 6.919671 0.000000\n0.000000 0.000000 10.022957\nCa Sn S\n4 4 12\ndirect\n0.758388 0.250000 0.899160 Ca\n0.258388 0.250000 0.600840 Ca\n0.241612 0.750000 0.100840 Ca\n0.741611 0.750000 0.399160 Ca\n0.129055 0.250000 0.244965 Sn\n0.629054 0.250000 0.255035 Sn\n0.870945 0.750000 0.755035 Sn\n0.370945 0.750000 0.744965 Sn\n0.611590 0.004077 0.653937 S\n0.111591 0.495923 0.846063 S\n0.611590 0.495923 0.653937 S\n0.111591 0.004077 0.846063 S\n0.388409 0.995923 0.346063 S\n0.402064 0.250000 0.049948 S\n0.597935 0.750000 0.950052 S\n0.097936 0.750000 0.549948 S\n0.888409 0.995923 0.153937 S\n0.902064 0.250000 0.450052 S\n0.888409 0.504077 0.153937 S\n0.388409 0.504077 0.346063 S\n",
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},
{
"id": "jvasp-32159",
"created_at": "2022-09-04T14:37:47.093921Z",
"updated_at": "2022-09-04T14:37:47.093950Z",
"structure_string": "Ti2 Mn4 P24\n1.0\n5.831570 0.000000 -0.000000\n-2.915784 7.315936 -3.450994\n-0.000000 -0.004028 10.716430\nTi Mn P\n2 4 24\ndirect\n0.302693 -0.000000 0.750000 Ti\n0.697307 -0.000000 0.250000 Ti\n0.372017 0.364653 0.546475 Mn\n0.992637 0.364654 0.046475 Mn\n0.627984 0.635347 0.453525 Mn\n0.007364 0.635347 0.953525 Mn\n0.416007 0.124884 0.167336 P\n0.291124 0.875116 0.332664 P\n0.647385 0.642979 0.663675 P\n0.004405 0.357021 0.836326 P\n0.352616 0.357021 0.336326 P\n0.995596 0.642979 0.163675 P\n0.431906 0.764977 0.992903 P\n0.666929 0.235023 0.507098 P\n0.568095 0.235023 0.007098 P\n0.594998 0.547315 0.925033 P\n0.983174 0.065431 0.927657 P\n0.082258 0.065431 0.427657 P\n0.016826 0.934569 0.072344 P\n0.331097 0.312122 0.743070 P\n0.018975 0.687878 0.756930 P\n0.668904 0.687879 0.256931 P\n0.981026 0.312122 0.243070 P\n0.708877 0.124884 0.667336 P\n0.583994 0.875116 0.832664 P\n0.952318 0.547316 0.425033 P\n0.405003 0.452685 0.074968 P\n0.047683 0.452685 0.574967 P\n0.917743 0.934569 0.572344 P\n0.333072 0.764977 0.492903 P\n",
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},
{
"id": "jvasp-97650",
"created_at": "2022-09-04T14:36:20.961294Z",
"updated_at": "2022-09-04T14:36:20.961321Z",
"structure_string": "H28 N4 O24\n1.0\n9.596275 0.000066 -0.014855\n0.001798 14.252735 -0.018568\n0.005491 0.003187 3.341468\nH N O\n28 4 24\ndirect\n0.497099 0.675721 0.027089 H\n0.737602 0.453661 0.834613 H\n0.689799 0.346758 0.867550 H\n0.658936 0.627559 0.998938 H\n0.874359 0.585161 0.915979 H\n0.809993 0.662084 0.620656 H\n0.127182 0.085184 0.583728 H\n0.191556 0.162062 0.879380 H\n0.342534 0.127619 0.500973 H\n0.311678 0.846715 0.632455 H\n0.131309 0.867709 0.261802 H\n0.263850 0.953621 0.665656 H\n0.566172 0.440758 0.273858 H\n0.410523 0.460950 0.404721 H\n0.870151 0.367782 0.238216 H\n0.019255 0.499980 0.353466 H\n0.894382 0.045012 0.489630 H\n-0.017808 -0.000074 0.146370 H\n0.590993 -0.039066 0.095439 H\n0.435377 0.940767 0.226487 H\n0.469626 0.071539 0.221654 H\n0.504327 0.175831 0.472951 H\n0.959863 0.821286 0.240857 H\n0.087794 0.792004 0.908215 H\n0.913714 0.292093 0.591581 H\n0.041608 0.321356 0.258838 H\n0.531904 0.571508 0.278531 H\n0.107149 0.544920 0.010221 H\n0.265011 0.337324 0.113295 N\n0.255707 0.675642 0.795403 N\n0.736466 0.837254 0.386569 N\n0.745760 0.175755 0.704265 N\n0.569732 0.638686 0.171615 O\n0.273735 0.900902 0.478522 O\n0.508405 0.482778 0.440608 O\n0.011435 0.527081 0.086192 O\n0.213767 0.103616 0.732922 O\n-0.009925 0.027137 0.413502 O\n0.493102 -0.017243 0.059642 O\n0.431754 0.138737 0.328402 O\n0.052432 0.846064 0.078708 O\n0.949055 0.346142 0.421206 O\n0.248509 0.411232 0.315758 O\n0.376588 0.314037 -0.042530 O\n0.723804 0.090850 0.631833 O\n0.752978 0.911187 0.184543 O\n0.155009 0.282160 0.068171 O\n0.351969 0.736859 0.859019 O\n0.649465 0.236972 0.640962 O\n0.846474 0.782046 0.431280 O\n0.137950 0.702924 0.659384 O\n0.863517 0.203026 0.840258 O\n0.624894 0.814009 0.542303 O\n0.787773 0.603634 0.766927 O\n0.277671 0.590745 0.867768 O\n0.727738 0.400949 0.021619 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "H-N-O",
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"density_atomic": 0.1225316216501521,
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"formula_full": "H28 N4 O24",
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{
"id": "jvasp-29168",
"created_at": "2022-09-04T14:38:35.847628Z",
"updated_at": "2022-09-04T14:38:35.847649Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.408001 0.000000 -0.000000\n-1.704000 2.950978 0.000028\n-0.000000 -0.000308 45.423889\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333383 0.666768 0.703811 Te\n0.666787 0.333573 0.423358 Te\n0.666541 0.333083 0.505974 Te\n0.333529 0.667058 0.621395 Te\n0.333207 0.666414 0.093954 Mo\n0.333377 0.666753 0.464800 Mo\n0.666754 0.333507 0.662632 Mo\n0.666660 0.333320 0.281622 W\n0.666572 0.333145 0.057748 Se\n0.666404 0.332809 0.130032 Se\n0.333305 0.666609 0.314933 S\n0.333479 0.666960 0.248490 S\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.02626825640488761,
"volume": 456.8251434368981,
"volume_molar": 22.925544304034922,
"formula_full": "Te4 Mo3 W1 Se2 S2",
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{
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"created_at": "2022-09-04T14:38:33.533495Z",
"updated_at": "2022-09-04T14:38:33.533510Z",
"structure_string": "Na2 Sb2 P4 S12\n1.0\n0.000000 6.538192 -0.059149\n7.477270 0.000000 0.000000\n0.000000 -0.472030 -9.339188\nNa Sb P S\n2 2 4 12\ndirect\n0.305801 0.548456 0.499060 Na\n0.694199 0.048456 0.500940 Na\n0.189524 0.264027 0.016266 Sb\n0.810475 0.764027 0.983734 Sb\n0.313704 0.830153 0.184883 P\n0.185476 0.048288 0.321626 P\n0.814524 0.548288 0.678374 P\n0.686296 0.330153 0.815118 P\n0.424526 0.239805 0.721680 S\n0.910853 0.134712 0.822072 S\n0.575474 0.739805 0.278320 S\n0.089147 0.634712 0.177929 S\n0.066363 0.628144 0.806756 S\n0.933637 0.128144 0.193245 S\n0.875214 0.441298 0.491824 S\n0.124786 0.941298 0.508176 S\n0.648575 0.447644 0.015239 S\n0.351425 0.947644 0.984761 S\n0.399620 0.244175 0.305444 S\n0.600379 0.744175 0.694557 S\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.901607120888034,
"density_atomic": 0.04378462259379676,
"volume": 456.781372436302,
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"formula_full": "Na2 Sb2 P4 S12",
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},
{
"id": "jvasp-4258",
"created_at": "2022-09-04T14:37:33.815822Z",
"updated_at": "2022-09-04T14:37:33.815846Z",
"structure_string": "Mo4 Br12\n1.0\n6.074176 0.000000 0.000000\n0.000000 6.592487 0.000000\n0.000000 0.000000 11.406921\nMo Br\n4 12\ndirect\n0.728580 0.256358 0.500000 Mo\n0.228580 0.743642 0.000000 Mo\n0.271421 0.256358 0.500000 Mo\n0.771421 0.743642 0.000000 Mo\n0.500000 0.092765 0.663940 Br\n0.000000 0.907236 0.836060 Br\n0.500000 0.092765 0.336060 Br\n0.000000 0.907236 0.163940 Br\n0.000000 0.416367 0.000000 Br\n0.500000 0.583634 0.500000 Br\n0.500000 0.053507 0.000000 Br\n0.000000 0.946494 0.500000 Br\n0.000000 0.411152 0.345047 Br\n0.500000 0.588849 0.154953 Br\n0.000000 0.411152 0.654953 Br\n0.500000 0.588849 0.845047 Br\n",
"nsites": 16,
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"elements": [
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],
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"volume": 456.77790401314786,
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},
{
"id": "jvasp-12982",
"created_at": "2022-09-04T14:36:47.075811Z",
"updated_at": "2022-09-04T14:36:47.075838Z",
"structure_string": "P3 Br1 Cl14\n1.0\n7.490122 -0.009088 -4.313719\n-4.985081 7.061083 -0.016062\n-0.006416 0.009089 8.643498\nP Br Cl\n3 1 14\ndirect\n0.499999 0.248079 0.748079 P\n-0.000000 0.498087 0.498087 P\n0.500000 0.748079 0.248080 P\n0.000000 -0.002030 -0.002030 Br\n0.730915 0.520803 0.892466 Cl\n0.371663 0.892466 0.161550 Cl\n0.628336 0.789886 0.520803 Cl\n0.269084 0.161550 0.789886 Cl\n-0.000000 0.674915 0.674916 Cl\n0.269080 0.475357 0.103663 Cl\n0.730920 0.834582 0.206277 Cl\n0.628305 0.103663 0.834582 Cl\n0.663018 0.388249 0.270932 Cl\n0.882682 0.270932 0.607915 Cl\n0.117317 0.725231 0.388250 Cl\n0.336981 0.607915 0.725231 Cl\n-0.000000 0.321255 0.321256 Cl\n0.371694 0.206277 0.475357 Cl\n",
"nsites": 18,
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],
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"volume": 456.75007489580616,
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"formula_full": "P3 Br1 Cl14",
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"spacegroup": 87
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{
"id": "jvasp-103206",
"created_at": "2022-09-04T14:36:38.898410Z",
"updated_at": "2022-09-04T14:36:38.898440Z",
"structure_string": "Rb3 Al1 I6\n1.0\n7.485691 -0.000000 4.321866\n2.495231 7.057577 4.321866\n-0.000000 -0.000000 8.643732\nRb Al I\n3 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.774466 0.225534 0.225534 I\n0.225534 0.225534 0.774466 I\n0.225534 0.774467 0.774467 I\n0.225534 0.774467 0.225534 I\n0.774466 0.225534 0.774467 I\n0.774466 0.774467 0.225534 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Al",
"I"
],
"chemical_system": "Al-I-Rb",
"density": 3.79925404830727,
"density_atomic": 0.02189833956355029,
"volume": 456.6556277465423,
"volume_molar": 27.50044469135839,
"formula_full": "Rb3 Al1 I6",
"formula_reduced": "Rb3AlI6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-105611",
"created_at": "2022-09-04T14:36:14.448957Z",
"updated_at": "2022-09-04T14:36:14.448983Z",
"structure_string": "K1 Rb2 Sc1 I6\n1.0\n7.485662 -0.000000 4.321849\n2.495221 7.057550 4.321849\n0.000000 0.000000 8.643699\nK Rb Sc I\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.765852 0.234148 0.234148 I\n0.234148 0.234148 0.765852 I\n0.234148 0.765852 0.765852 I\n0.234148 0.765852 0.234148 I\n0.765852 0.234148 0.765852 I\n0.765852 0.765852 0.234148 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Sc",
"I"
],
"chemical_system": "I-K-Rb-Sc",
"density": 3.6960432813141613,
"density_atomic": 0.021898591780243597,
"volume": 456.6503682223881,
"volume_molar": 27.50012795541052,
"formula_full": "K1 Rb2 Sc1 I6",
"formula_reduced": "KRb2ScI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}