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{
"id": "jvasp-85604",
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"structure_string": "Ce6 Mn2 Bi10\n1.0\n9.418692 -0.000000 0.000000\n-4.709346 8.156827 -0.000000\n0.000000 0.000000 6.472735\nCe Mn Bi\n6 2 10\ndirect\n0.615974 0.000000 0.250000 Ce\n0.384026 0.000000 0.749999 Ce\n0.384026 0.384026 0.250000 Ce\n-0.000000 0.615974 0.250000 Ce\n-0.000000 0.384026 0.749999 Ce\n0.615974 0.615974 0.749999 Ce\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n-0.000000 0.756093 0.749999 Bi\n0.666667 0.333333 0.000000 Bi\n0.756093 0.000000 0.749999 Bi\n0.243907 0.000000 0.250000 Bi\n0.243907 0.243907 0.749999 Bi\n0.333333 0.666667 0.500000 Bi\n0.756093 0.756093 0.250000 Bi\n0.333333 0.666667 0.000000 Bi\n-0.000000 0.243907 0.250000 Bi\n0.666667 0.333333 0.500000 Bi\n",
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"structure_string": "Mg24 N16\n1.0\n8.149401 -0.000000 -2.881249\n-4.074700 7.057588 -2.881249\n0.000000 0.000000 8.643744\nMg N\n24 16\ndirect\n0.458336 0.465451 0.228582 Mg\n0.229754 0.271418 0.736868 Mg\n0.034550 0.492887 0.763131 Mg\n0.492887 0.763132 0.034549 Mg\n0.736869 0.229754 0.271418 Mg\n0.007113 0.041664 0.270246 Mg\n0.465450 0.228582 0.458336 Mg\n0.965450 0.507113 0.236868 Mg\n0.270246 0.007113 0.041664 Mg\n0.770246 0.728582 0.263131 Mg\n0.771418 0.541664 0.534549 Mg\n0.541664 0.534550 0.771418 Mg\n0.236869 0.965451 0.507113 Mg\n0.728582 0.263131 0.770245 Mg\n0.958336 0.729755 0.992886 Mg\n0.507113 0.236869 0.965450 Mg\n0.263132 0.770246 0.728582 Mg\n0.729754 0.992887 0.958336 Mg\n0.228582 0.458336 0.465450 Mg\n0.534550 0.771418 0.541663 Mg\n0.763131 0.034550 0.492886 Mg\n0.271418 0.736869 0.229754 Mg\n0.041664 0.270246 0.007113 Mg\n0.992887 0.958337 0.729754 Mg\n0.500000 0.000000 -0.000000 N\n-0.000000 -0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.250000 0.719208 0.469208 N\n0.030792 0.750000 0.780792 N\n0.780792 0.030792 0.749999 N\n0.469208 0.250000 0.719208 N\n0.750000 0.780792 0.030792 N\n0.750000 0.280792 0.530792 N\n0.969208 0.250000 0.219208 N\n0.219208 0.969208 0.250000 N\n0.530792 0.750000 0.280792 N\n0.280792 0.530792 0.750000 N\n0.250000 0.219208 0.969207 N\n0.719208 0.469208 0.250000 N\n0.000000 0.500000 0.000000 N\n",
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{
"id": "jvasp-39644",
"created_at": "2022-09-04T14:38:06.263430Z",
"updated_at": "2022-09-04T14:38:06.263462Z",
"structure_string": "Sr4 Ga8 As8\n1.0\n0.000000 9.655814 -0.005161\n4.096967 0.000000 0.000000\n0.000000 -1.225777 -12.566352\nSr Ga As\n4 8 8\ndirect\n0.500000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.201350 0.500000 0.775876 Sr\n0.798649 0.500000 0.224124 Sr\n0.600379 0.000000 0.446399 Ga\n0.107858 0.000000 0.062587 Ga\n0.392874 0.500000 0.218849 Ga\n0.892141 0.000000 0.937413 Ga\n0.194447 0.500000 0.323650 Ga\n0.399620 0.000000 0.553601 Ga\n0.805552 0.500000 0.676350 Ga\n0.607125 0.500000 0.781151 Ga\n0.260631 0.500000 0.031431 As\n0.951361 0.000000 0.742365 As\n0.448766 0.000000 0.754854 As\n0.048639 0.000000 0.257635 As\n0.551233 0.000000 0.245146 As\n0.757926 0.500000 0.475218 As\n0.739368 0.500000 0.968569 As\n0.242073 0.500000 0.524781 As\n",
"nsites": 20,
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{
"id": "jvasp-30791",
"created_at": "2022-09-04T14:38:40.415401Z",
"updated_at": "2022-09-04T14:38:40.415430Z",
"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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"elements": [
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"density": 5.342390092237334,
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"spacegroup": 65
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{
"id": "jvasp-40641",
"created_at": "2022-09-04T14:38:01.218830Z",
"updated_at": "2022-09-04T14:38:01.218855Z",
"structure_string": "Sm6 Mn2 Al2 S14\n1.0\n0.000000 9.669270 0.000069\n6.138686 0.000000 0.000000\n0.000000 -4.834614 -8.373861\nSm Mn Al S\n6 2 2 14\ndirect\n0.375068 0.225256 0.214664 Sm\n0.624932 0.725257 0.785336 Sm\n0.785337 0.225257 0.160404 Sm\n0.839597 0.225258 0.624933 Sm\n0.160403 0.725258 0.375067 Sm\n0.214663 0.725257 0.839596 Sm\n0.000000 0.060525 0.000000 Mn\n-0.000000 0.560526 -0.000000 Mn\n0.666670 0.651121 0.333334 Al\n0.333330 0.151121 0.666666 Al\n0.563399 0.506131 0.475551 S\n0.912146 0.506131 0.436597 S\n0.475551 0.006130 0.912149 S\n0.524450 0.506131 0.087851 S\n0.124398 0.315179 0.903402 S\n0.096598 0.315180 0.220995 S\n0.333332 0.512652 0.666665 S\n0.875602 0.815179 0.096598 S\n0.779005 0.315181 0.875603 S\n0.220995 0.815181 0.124396 S\n0.436601 0.006131 0.524449 S\n0.666668 0.012652 0.333335 S\n0.903402 0.815180 0.779005 S\n0.087854 0.006130 0.563403 S\n",
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{
"id": "jvasp-90899",
"created_at": "2022-09-04T14:35:56.482693Z",
"updated_at": "2022-09-04T14:35:56.482709Z",
"structure_string": "K4 Si8 B4 O24\n1.0\n4.726590 0.000000 0.000000\n0.000000 10.010161 0.000000\n0.000000 0.000000 10.503931\nK Si B O\n4 8 4 24\ndirect\n0.801303 0.966851 0.811881 K\n0.698697 0.033148 0.311881 K\n0.301303 0.533148 0.188119 K\n0.198697 0.466852 0.688119 K\n0.789058 0.608503 0.934498 Si\n0.710942 0.391497 0.434498 Si\n0.289058 0.891497 0.065502 Si\n0.210942 0.108503 0.565502 Si\n0.266856 0.801381 0.576021 Si\n0.233144 0.198619 0.076022 Si\n0.766856 0.698619 0.423978 Si\n0.733144 0.301381 0.923978 Si\n0.707394 0.231831 0.657520 B\n0.792606 0.768169 0.157520 B\n0.207394 0.268169 0.342480 B\n0.292606 0.731831 0.842480 B\n0.380617 0.050685 0.081877 O\n0.119383 0.949315 0.581877 O\n0.975004 0.193638 0.971069 O\n0.524996 0.806362 0.471069 O\n0.475004 0.306362 0.028931 O\n0.024996 0.693638 0.528931 O\n0.606268 0.254482 0.788940 O\n0.893732 0.745518 0.288940 O\n0.106268 0.245518 0.211060 O\n0.393732 0.754482 0.711060 O\n0.545440 0.119885 0.602847 O\n0.011702 0.197059 0.660033 O\n0.045440 0.380115 0.397153 O\n0.454560 0.619885 0.897153 O\n0.662869 0.357553 0.585525 O\n0.837131 0.642447 0.085525 O\n0.162869 0.142447 0.414475 O\n0.337131 0.857553 0.914475 O\n0.619383 0.550685 0.418123 O\n0.488298 0.802941 0.160033 O\n0.511702 0.302941 0.339967 O\n0.988298 0.697059 0.839967 O\n0.954560 0.880115 0.102847 O\n0.880617 0.449315 0.918123 O\n",
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{
"id": "jvasp-53553",
"created_at": "2022-09-04T14:38:09.493112Z",
"updated_at": "2022-09-04T14:38:09.493122Z",
"structure_string": "Mn6 Si4 Te12\n1.0\n3.508863 -6.077529 0.000000\n3.508863 6.077529 -0.000000\n-0.000000 -0.000000 11.650173\nMn Si Te\n6 4 12\ndirect\n0.333333 0.666667 0.505036 Mn\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.005037 Mn\n0.333333 0.666667 0.994963 Mn\n0.666667 0.333333 0.750000 Mn\n0.666667 0.333333 0.494963 Mn\n0.000000 0.000000 0.147623 Si\n0.000000 0.000000 0.352377 Si\n0.000000 0.000000 0.647623 Si\n0.000000 0.000000 0.852377 Si\n0.986066 0.361915 0.881510 Te\n0.624151 0.638084 0.381510 Te\n0.013933 0.375849 0.381510 Te\n0.638084 0.624151 0.881510 Te\n0.361915 0.375848 0.118490 Te\n0.375849 0.013933 0.881510 Te\n0.375848 0.361915 0.618490 Te\n0.013933 0.638084 0.118490 Te\n0.361915 0.986066 0.381510 Te\n0.638084 0.013933 0.618490 Te\n0.986066 0.624151 0.618490 Te\n0.624151 0.986066 0.118490 Te\n",
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{
"id": "jvasp-87192",
"created_at": "2022-09-04T14:35:58.010386Z",
"updated_at": "2022-09-04T14:35:58.010411Z",
"structure_string": "K8 Li12 Fe4 O16\n1.0\n5.485862 0.000000 -0.828053\n0.000000 8.740557 0.000000\n-0.002628 0.000000 10.359542\nK Li Fe O\n8 12 4 16\ndirect\n0.843213 0.992764 0.138484 K\n0.156786 0.007237 0.861516 K\n0.343213 0.507237 0.638484 K\n0.611867 0.773903 0.891995 K\n0.888132 0.273903 0.608005 K\n0.388132 0.226097 0.108005 K\n0.111868 0.726097 0.391995 K\n0.656786 0.492763 0.361516 K\n0.421343 0.261969 0.800211 Li\n0.801415 0.006205 0.429488 Li\n0.921343 0.238031 0.300211 Li\n0.605887 0.032143 0.702480 Li\n0.894112 0.532144 0.797520 Li\n0.394112 0.967857 0.297520 Li\n0.105888 0.467857 0.202480 Li\n0.301415 0.493795 0.929488 Li\n0.198584 0.993795 0.570512 Li\n0.698584 0.506206 0.070512 Li\n0.578656 0.738031 0.199789 Li\n0.078656 0.761969 0.699789 Li\n0.662667 0.786818 0.562923 Fe\n0.837332 0.286818 0.937077 Fe\n0.337332 0.213182 0.437077 Fe\n0.162667 0.713183 0.062923 Fe\n0.163647 0.395469 0.384557 O\n0.113848 0.324764 0.854785 O\n0.386151 0.824764 0.645215 O\n0.886151 0.675237 0.145215 O\n0.613848 0.175236 0.354785 O\n0.386661 0.189702 0.621505 O\n0.113338 0.689702 0.878494 O\n0.613338 0.810299 0.378495 O\n0.663647 0.104531 0.884557 O\n0.836352 0.604531 0.615443 O\n0.619448 0.451443 0.877511 O\n0.880551 0.951444 0.622489 O\n0.380551 0.548557 0.122489 O\n0.119449 0.048557 0.377511 O\n0.336352 0.895469 0.115443 O\n0.886661 0.310299 0.121506 O\n",
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"formula_full": "K8 Li12 Fe4 O16",
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{
"id": "jvasp-56040",
"created_at": "2022-09-04T14:37:16.449463Z",
"updated_at": "2022-09-04T14:37:16.449491Z",
"structure_string": "Tl2 Sn4 Br10\n1.0\n7.461871 0.000000 -3.753848\n-1.888451 7.218954 -3.753848\n-0.021749 -0.028170 9.250020\nTl Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 Tl\n0.750000 0.750000 0.499999 Tl\n0.671390 0.828609 -0.000001 Sn\n0.828609 0.328610 -0.000000 Sn\n0.171389 0.671390 -0.000000 Sn\n0.328610 0.171389 -0.000000 Sn\n0.018321 0.203035 0.721356 Br\n0.203035 0.703035 0.721355 Br\n0.500000 0.500000 -0.000000 Br\n0.518321 0.018322 0.721356 Br\n0.981678 0.796964 0.278643 Br\n0.703035 0.518321 0.721355 Br\n0.796965 0.296965 0.278644 Br\n0.481678 0.981678 0.278644 Br\n0.000000 0.000000 0.000000 Br\n0.296965 0.481678 0.278644 Br\n",
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"formula_full": "Tl2 Sn4 Br10",
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{
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{
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{
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}