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{
"id": "jvasp-116661",
"created_at": "2022-09-04T14:38:44.730565Z",
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"structure_string": "Pr6 Cu8 P8 O3\n1.0\n13.586911 -0.005979 0.000000\n-12.410471 5.530317 0.000000\n0.000000 0.000000 5.649060\nPr Cu P O\n6 8 8 3\ndirect\n0.685769 0.786274 0.736016 Pr\n0.213727 0.314231 0.263984 Pr\n0.786273 0.685769 0.263984 Pr\n0.314231 0.213727 0.736016 Pr\n0.500000 -0.000000 0.249992 Pr\n0.000000 0.500000 0.750007 Pr\n0.844216 0.155784 -0.000000 Cu\n0.346586 0.653415 -0.000000 Cu\n0.846654 0.153346 0.500000 Cu\n0.347466 0.652535 0.500000 Cu\n0.153346 0.846655 0.500000 Cu\n0.155784 0.844216 -0.000000 Cu\n0.652534 0.347466 0.500000 Cu\n0.653415 0.346585 -0.000000 Cu\n0.861544 0.651380 0.756709 P\n0.348620 0.138456 0.243291 P\n0.651380 0.861544 0.243291 P\n0.138456 0.348620 0.756709 P\n0.542981 0.954712 0.748142 P\n0.045289 0.457019 0.251858 P\n0.954711 0.542981 0.251858 P\n0.457019 0.045289 0.748142 P\n0.500000 0.500000 -0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Mo12 O28\n1.0\n5.728480 0.000000 0.000000\n0.000000 11.443855 0.000000\n0.000000 0.000000 7.582662\nMo O\n12 28\ndirect\n0.249964 0.011681 0.249998 Mo\n0.750036 0.988319 0.750002 Mo\n0.250036 0.011681 0.749998 Mo\n0.249964 0.488319 0.249998 Mo\n0.250033 0.750000 0.750004 Mo\n0.750033 0.250000 0.749996 Mo\n0.749964 0.511681 0.250002 Mo\n0.249967 0.750000 0.250004 Mo\n0.250036 0.488319 0.749998 Mo\n0.750036 0.511681 0.750002 Mo\n0.749964 0.988319 0.250002 Mo\n0.749967 0.250000 0.249996 Mo\n0.750069 0.250000 0.499993 O\n0.003743 0.627699 0.750034 O\n0.249931 0.750000 0.500006 O\n0.749931 0.250000 0.999993 O\n0.250069 0.750000 0.000007 O\n0.249969 0.492899 0.499997 O\n0.750031 0.507101 0.500003 O\n0.749969 0.992898 0.000003 O\n0.249969 0.007101 0.499997 O\n0.749969 0.507101 0.000003 O\n0.503743 0.372301 0.749965 O\n0.250031 0.492899 -0.000003 O\n0.996257 0.127699 0.249966 O\n0.496329 0.627701 0.749972 O\n0.996257 0.372301 0.249966 O\n0.496257 0.627699 0.250034 O\n0.003743 0.872301 0.750034 O\n0.503743 0.127699 0.749965 O\n0.250031 0.007101 -0.000003 O\n0.996329 0.372299 0.750028 O\n0.503671 0.127701 0.250028 O\n0.003671 0.872298 0.249972 O\n0.503671 0.372299 0.250028 O\n0.003671 0.627701 0.249972 O\n0.496329 0.872298 0.749972 O\n0.996329 0.127701 0.750028 O\n0.496257 0.872301 0.250034 O\n0.750031 0.992898 0.500003 O\n",
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{
"id": "jvasp-60642",
"created_at": "2022-09-04T14:37:02.233687Z",
"updated_at": "2022-09-04T14:37:02.233706Z",
"structure_string": "Nb12 Cl28\n1.0\n9.185334 0.009282 -0.000000\n-0.874913 9.143576 -0.000000\n0.000000 0.000000 11.068346\nNb Cl\n12 28\ndirect\n0.173805 0.954778 0.112270 Nb\n0.138407 0.138407 0.900654 Nb\n0.638407 0.638407 0.599346 Nb\n0.861593 0.861594 0.099346 Nb\n0.954777 0.173804 0.112270 Nb\n0.361593 0.361593 0.400654 Nb\n0.673804 0.454778 0.387731 Nb\n0.826195 0.045222 0.887731 Nb\n0.045223 0.826196 0.887731 Nb\n0.454778 0.673805 0.387731 Nb\n0.545222 0.326195 0.612270 Nb\n0.326196 0.545222 0.612270 Nb\n0.533178 0.283218 0.249335 Cl\n0.283219 0.533178 0.249335 Cl\n0.216782 0.966823 0.749336 Cl\n0.033178 0.783219 0.250665 Cl\n0.466822 0.716782 0.750665 Cl\n0.716781 0.466822 0.750665 Cl\n0.783218 0.033178 0.250665 Cl\n0.966822 0.216781 0.749336 Cl\n0.898578 0.398579 0.250000 Cl\n0.349347 0.349347 0.769833 Cl\n0.601421 0.101421 0.750000 Cl\n0.101421 0.601422 0.750000 Cl\n0.398579 0.898579 0.250000 Cl\n0.116780 0.367842 0.010781 Cl\n0.383220 0.132158 0.510781 Cl\n0.867842 0.616780 0.489219 Cl\n0.632158 0.883221 0.989220 Cl\n0.650653 0.650653 0.230168 Cl\n0.883220 0.632158 0.989220 Cl\n0.132158 0.383221 0.510781 Cl\n0.367842 0.116780 0.010781 Cl\n0.254328 0.745672 0.000000 Cl\n0.245672 0.754328 0.500000 Cl\n0.745672 0.254328 0.000000 Cl\n0.754328 0.245672 0.500000 Cl\n0.150653 0.150653 0.269833 Cl\n0.616780 0.867843 0.489219 Cl\n0.849347 0.849347 0.730168 Cl\n",
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{
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"created_at": "2022-09-04T14:38:15.556828Z",
"updated_at": "2022-09-04T14:38:15.556854Z",
"structure_string": "Sn14 Ru6\n1.0\n7.747744 -0.000000 -2.739242\n-3.873872 6.709743 -2.739242\n-0.000000 -0.000000 8.217724\nSn Ru\n14 6\ndirect\n0.500000 0.250000 0.750000 Sn\n0.000000 0.000000 0.678011 Sn\n0.000000 0.678011 0.000000 Sn\n0.000000 0.000000 0.321988 Sn\n0.000000 0.321988 0.000000 Sn\n0.321988 0.000000 0.000000 Sn\n0.321988 0.321988 0.321988 Sn\n0.250000 0.500000 0.750000 Sn\n0.750000 0.500000 0.250000 Sn\n0.678011 0.678011 0.678012 Sn\n0.500000 0.750000 0.250000 Sn\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.678011 0.000000 0.000000 Sn\n0.000000 0.655045 0.655045 Ru\n0.344955 0.344955 0.000000 Ru\n0.655045 0.655045 0.000000 Ru\n0.655045 0.000000 0.655045 Ru\n0.344955 0.000000 0.344955 Ru\n0.000000 0.344955 0.344955 Ru\n",
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{
"id": "jvasp-59544",
"created_at": "2022-09-04T14:37:42.911007Z",
"updated_at": "2022-09-04T14:37:42.911020Z",
"structure_string": "Fe14 C6\n1.0\n3.408169 -5.903121 -0.000000\n3.408169 5.903121 -0.000000\n0.000000 0.000000 4.482885\nFe C\n14 6\ndirect\n0.454460 0.908920 0.683355 Fe\n0.333333 0.666667 0.188403 Fe\n0.666667 0.333333 0.688403 Fe\n0.454460 0.545540 0.683355 Fe\n0.545540 0.091081 0.183354 Fe\n0.091081 0.545540 0.683355 Fe\n0.877191 0.122810 0.510734 Fe\n0.908920 0.454460 0.183354 Fe\n0.754383 0.877191 0.010733 Fe\n0.245618 0.122809 0.510734 Fe\n0.877191 0.754383 0.510734 Fe\n0.122810 0.877191 0.010733 Fe\n0.545540 0.454460 0.183354 Fe\n0.122809 0.245618 0.010733 Fe\n0.813197 0.626394 0.905779 C\n0.813197 0.186803 0.905779 C\n0.186803 0.373606 0.405779 C\n0.626394 0.813197 0.405779 C\n0.373606 0.186803 0.905779 C\n0.186803 0.813197 0.405779 C\n",
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{
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"created_at": "2022-09-04T14:38:49.966905Z",
"updated_at": "2022-09-04T14:38:49.966938Z",
"structure_string": "La14 Pd6\n1.0\n10.360576 -0.000000 0.000000\n-5.180288 8.972522 0.000000\n0.000000 0.000000 6.548482\nLa Pd\n14 6\ndirect\n0.333333 0.666667 0.447287 La\n0.461730 0.923460 0.947615 La\n0.076540 0.538270 0.947615 La\n0.461730 0.538270 0.947615 La\n0.538270 0.076540 0.447615 La\n0.538270 0.461730 0.447615 La\n0.874639 0.749278 0.742249 La\n0.923460 0.461730 0.447615 La\n0.874639 0.125361 0.742249 La\n0.125361 0.250722 0.242249 La\n0.749278 0.874639 0.242249 La\n0.125361 0.874639 0.242249 La\n0.666667 0.333333 0.947287 La\n0.250722 0.125361 0.742249 La\n0.623121 0.811560 0.692004 Pd\n0.811560 0.188440 0.192004 Pd\n0.376879 0.188440 0.192004 Pd\n0.811560 0.623121 0.192004 Pd\n0.188440 0.811560 0.692004 Pd\n0.188440 0.376879 0.692004 Pd\n",
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{
"id": "jvasp-34201",
"created_at": "2022-09-04T14:37:08.720892Z",
"updated_at": "2022-09-04T14:37:08.720916Z",
"structure_string": "V7 O3\n1.0\n2.901842 0.000000 0.000000\n-1.450921 4.759423 0.097698\n0.000000 0.021160 7.776819\nV O\n7 3\ndirect\n0.500000 -0.000000 0.500000 V\n0.623455 0.246911 0.121326 V\n0.376544 0.753088 0.878674 V\n0.802279 0.604560 0.612355 V\n0.197720 0.395440 0.387645 V\n0.908649 0.817298 0.250686 V\n0.091350 0.182702 0.749314 V\n0.000000 0.000000 0.000000 O\n0.276087 0.552174 0.140591 O\n0.723912 0.447826 0.859409 O\n",
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{
"id": "jvasp-27801",
"created_at": "2022-09-04T14:37:08.093913Z",
"updated_at": "2022-09-04T14:37:08.093930Z",
"structure_string": "Ta12 Br28\n1.0\n9.721871 0.014116 0.000000\n-0.617668 9.702240 0.000000\n0.000000 0.000000 11.636650\nTa Br\n12 28\ndirect\n0.546616 0.337314 0.107857 Ta\n0.374091 0.374092 0.911043 Ta\n0.874091 0.874092 0.588957 Ta\n0.625908 0.625909 0.088957 Ta\n0.337314 0.546616 0.107857 Ta\n0.125908 0.125909 0.411043 Ta\n0.046616 0.837314 0.392143 Ta\n0.453384 0.662686 0.892143 Ta\n0.662686 0.453384 0.892143 Ta\n0.837314 0.046617 0.392143 Ta\n0.162686 0.953384 0.607857 Ta\n0.953384 0.162686 0.607857 Ta\n0.719784 0.470118 0.247767 Br\n0.470118 0.719784 0.247767 Br\n0.029882 0.780216 0.747767 Br\n0.219784 0.970118 0.252233 Br\n0.280216 0.529882 0.752233 Br\n0.529882 0.280216 0.752233 Br\n0.970118 0.219785 0.252233 Br\n0.780216 0.029882 0.747767 Br\n0.106763 0.606763 0.250000 Br\n0.743789 0.256211 0.500000 Br\n0.393236 0.893237 0.750000 Br\n0.893236 0.393237 0.750000 Br\n0.606763 0.106764 0.250000 Br\n0.137975 0.388728 0.013503 Br\n0.362025 0.111273 0.513503 Br\n0.888727 0.637975 0.486497 Br\n0.611272 0.862025 0.986497 Br\n0.243789 0.756211 0.000000 Br\n0.862025 0.611273 0.986497 Br\n0.111272 0.362025 0.513503 Br\n0.388728 0.137975 0.013503 Br\n0.358903 0.358903 0.270393 Br\n0.141097 0.141097 0.770393 Br\n0.858903 0.858904 0.229607 Br\n0.641097 0.641097 0.729607 Br\n0.756210 0.243790 0.000000 Br\n0.637975 0.888728 0.486497 Br\n0.256210 0.743790 0.500000 Br\n",
"nsites": 40,
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],
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"volume": 1097.715969861306,
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"formula_full": "Ta12 Br28",
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"spacegroup": 64
},
{
"id": "jvasp-20163",
"created_at": "2022-09-04T14:37:44.033106Z",
"updated_at": "2022-09-04T14:37:44.033130Z",
"structure_string": "Sb14 Mo6\n1.0\n7.914132 -0.000000 -2.798068\n-3.957066 6.853840 -2.798068\n0.000000 0.000000 8.394205\nSb Mo\n14 6\ndirect\n0.750000 0.250000 0.500000 Sb\n-0.000000 -0.000000 0.676942 Sb\n-0.000000 0.676942 -0.000000 Sb\n-0.000000 -0.000000 0.323058 Sb\n-0.000000 0.323058 -0.000000 Sb\n0.323058 0.000000 -0.000000 Sb\n0.323058 0.323058 0.323058 Sb\n0.500000 0.250000 0.750000 Sb\n0.250000 0.750000 0.500000 Sb\n0.676942 0.676942 0.676942 Sb\n0.250000 0.500000 0.750000 Sb\n0.750000 0.500000 0.250000 Sb\n0.500000 0.750000 0.250000 Sb\n0.676942 0.000000 -0.000000 Sb\n-0.000000 0.657212 0.657212 Mo\n0.342788 0.342788 -0.000000 Mo\n0.657211 0.657212 -0.000000 Mo\n0.657211 -0.000000 0.657212 Mo\n0.342788 -0.000000 0.342788 Mo\n-0.000000 0.342788 0.342788 Mo\n",
"nsites": 20,
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"elements": [
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},
{
"id": "jvasp-29259",
"created_at": "2022-09-04T14:37:39.478302Z",
"updated_at": "2022-09-04T14:37:39.478316Z",
"structure_string": "Ta12 Br28\n1.0\n9.721299 0.013872 0.000000\n-0.617874 9.701654 -0.000000\n0.000000 -0.000000 11.636146\nTa Br\n12 28\ndirect\n0.546602 0.337296 0.107850 Ta\n0.374084 0.374083 0.911016 Ta\n0.874084 0.874083 0.588984 Ta\n0.625917 0.625916 0.088984 Ta\n0.337296 0.546602 0.107850 Ta\n0.125916 0.125916 0.411016 Ta\n0.046602 0.837295 0.392150 Ta\n0.453398 0.662704 0.892151 Ta\n0.662704 0.453398 0.892151 Ta\n0.837296 0.046602 0.392150 Ta\n0.162705 0.953398 0.607850 Ta\n0.953398 0.162704 0.607850 Ta\n0.719756 0.470091 0.247800 Br\n0.470092 0.719755 0.247800 Br\n0.029908 0.780244 0.747801 Br\n0.219756 0.970091 0.252200 Br\n0.280245 0.529908 0.752200 Br\n0.529908 0.280244 0.752200 Br\n0.970092 0.219755 0.252200 Br\n0.780245 0.029908 0.747801 Br\n0.106720 0.606720 0.250000 Br\n0.743782 0.256217 0.500000 Br\n0.393280 0.893280 0.750000 Br\n0.893280 0.393280 0.750000 Br\n0.606720 0.106720 0.250000 Br\n0.137950 0.388716 0.013473 Br\n0.362050 0.111283 0.513473 Br\n0.888717 0.637949 0.486527 Br\n0.611284 0.862050 0.986527 Br\n0.243783 0.756217 0.000000 Br\n0.862051 0.611283 0.986527 Br\n0.111284 0.362050 0.513473 Br\n0.388717 0.137950 0.013473 Br\n0.358874 0.358874 0.270393 Br\n0.141126 0.141126 0.770393 Br\n0.858874 0.858874 0.229608 Br\n0.641126 0.641126 0.729608 Br\n0.756218 0.243782 0.000000 Br\n0.637950 0.888716 0.486527 Br\n0.256218 0.743782 0.500000 Br\n",
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},
{
"id": "jvasp-20768",
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"structure_string": "Re6 As14\n1.0\n7.262929 -0.000000 -2.567833\n-3.631464 6.289881 -2.567833\n0.000000 0.000000 7.703499\nRe As\n6 14\ndirect\n0.000000 0.659964 0.659964 Re\n0.659964 0.659964 0.000001 Re\n0.659964 -0.000000 0.659964 Re\n0.340036 -0.000000 0.340036 Re\n0.000000 0.340036 0.340036 Re\n0.340036 0.340036 0.000000 Re\n0.668183 0.668183 0.668183 As\n0.668183 0.000000 0.000000 As\n-0.000000 -0.000000 0.668183 As\n0.000000 0.668183 0.000000 As\n0.500000 0.750000 0.250001 As\n0.331817 0.000000 0.000000 As\n0.331818 0.331817 0.331818 As\n0.500000 0.250000 0.750000 As\n0.250000 0.750000 0.500001 As\n0.750000 0.250000 0.500000 As\n0.250000 0.500000 0.750000 As\n0.750000 0.500000 0.250001 As\n0.000000 0.331817 0.000000 As\n-0.000000 -0.000000 0.331817 As\n",
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"elements": [
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"chemical_system": "As-Re",
"density": 10.221020129072649,
"density_atomic": 0.05683131923184813,
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"formula_full": "Re6 As14",
"formula_reduced": "Re3As7",
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},
{
"id": "jvasp-37357",
"created_at": "2022-09-04T14:37:45.382854Z",
"updated_at": "2022-09-04T14:37:45.382879Z",
"structure_string": "Tc14 B6\n1.0\n3.751710 -6.498152 0.000000\n3.751710 6.498152 0.000000\n-0.000000 0.000000 4.868585\nTc B\n14 6\ndirect\n0.091263 0.545632 0.951759 Tc\n0.333333 0.666667 0.414910 Tc\n0.666667 0.333333 0.914909 Tc\n0.123558 0.247117 0.246446 Tc\n0.123558 0.876442 0.246446 Tc\n0.876442 0.752883 0.746445 Tc\n0.752883 0.876442 0.246446 Tc\n0.876442 0.123558 0.746445 Tc\n0.545632 0.091263 0.451760 Tc\n0.545632 0.454368 0.451760 Tc\n0.454368 0.545632 0.951759 Tc\n0.454369 0.908737 0.951759 Tc\n0.908737 0.454369 0.451760 Tc\n0.247117 0.123558 0.746445 Tc\n0.810306 0.189694 0.159497 B\n0.189694 0.379387 0.659497 B\n0.379387 0.189694 0.159497 B\n0.620614 0.810306 0.659497 B\n0.189694 0.810306 0.659497 B\n0.810306 0.620614 0.159497 B\n",
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}