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{
"id": "jvasp-26793",
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"structure_string": "Na8 Ru4 O12\n1.0\n5.422949 -0.003303 -0.457776\n-2.766905 4.663972 -0.457776\n-0.019367 -0.033985 10.746122\nNa Ru O\n8 4 12\ndirect\n0.914949 0.085052 0.250000 Na\n0.841281 0.682308 -0.000040 Na\n0.682309 0.841281 0.499960 Na\n0.317692 0.158720 0.500039 Na\n0.000000 0.500000 0.500000 Na\n0.158720 0.317692 0.000039 Na\n0.085052 0.914949 0.750000 Na\n0.500000 0.000000 -0.000000 Na\n0.581995 0.418006 0.250000 Ru\n0.751072 0.248930 0.750000 Ru\n0.418006 0.581995 0.750000 Ru\n0.248929 0.751072 0.250000 Ru\n0.318233 0.487835 0.352898 O\n0.582203 0.120070 0.353121 O\n0.487835 0.318234 0.852898 O\n0.512167 0.681768 0.147101 O\n0.246762 0.049303 0.146143 O\n0.681768 0.512167 0.647101 O\n0.417798 0.879932 0.646878 O\n0.950699 0.753239 0.353856 O\n0.120069 0.582203 0.853121 O\n0.879932 0.417798 0.146878 O\n0.753239 0.950699 0.853856 O\n0.049302 0.246762 0.646143 O\n",
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{
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"structure_string": "Mn8 O14 F2\n1.0\n0.000000 4.335370 -0.021500\n10.826933 0.000000 0.000000\n0.000000 0.006053 -4.855483\nMn O F\n8 14 2\ndirect\n0.016947 0.666674 0.248155 Mn\n0.016947 0.333326 0.748155 Mn\n0.004957 0.817584 0.767048 Mn\n0.004958 0.182416 0.267048 Mn\n0.481943 0.065422 0.739672 Mn\n0.508928 0.427822 0.247447 Mn\n0.508927 0.572178 0.747447 Mn\n0.481943 0.934577 0.239673 Mn\n0.769534 0.689554 0.921242 O\n0.769534 0.310446 0.421242 O\n0.725135 0.058160 0.418495 O\n0.725135 0.941840 0.918494 O\n0.741240 0.557248 0.417580 O\n0.741240 0.442752 0.917580 O\n0.252051 0.058724 0.078135 O\n0.230817 0.192746 0.583991 O\n0.277293 0.555907 0.077209 O\n0.277293 0.444093 0.577208 O\n0.230817 0.807253 0.083992 O\n0.237688 0.690973 0.580718 O\n0.237689 0.309027 0.080718 O\n0.252051 0.941275 0.578135 O\n0.753465 0.808979 0.420302 F\n0.753464 0.191021 0.920302 F\n",
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{
"id": "jvasp-42707",
"created_at": "2022-09-04T14:37:12.879503Z",
"updated_at": "2022-09-04T14:37:12.879530Z",
"structure_string": "Mn8 O14 F2\n1.0\n-4.330658 0.000000 0.023066\n0.025025 5.382473 -4.832937\n0.025025 -5.382473 -4.832937\nMn O F\n8 14 2\ndirect\n0.523899 0.685194 0.053015 Mn\n0.500002 0.301302 0.948698 Mn\n0.476104 0.196985 0.564805 Mn\n0.500002 0.803931 0.446070 Mn\n0.980133 0.948213 0.793120 Mn\n0.000001 0.553092 0.696909 Mn\n0.019870 0.456880 0.301788 Mn\n0.000000 0.052079 0.197922 Mn\n0.233180 0.770405 0.652077 O\n0.233447 0.266614 0.154934 O\n0.225942 0.400628 0.519267 O\n0.260615 0.019420 0.399145 O\n0.271067 0.517274 0.901614 O\n0.269625 0.654282 0.262991 O\n0.254830 0.151937 0.770740 O\n0.728936 0.348387 0.732727 O\n0.745172 0.479260 0.098063 O\n0.730378 0.987009 0.595719 O\n0.766823 0.597924 0.479595 O\n0.774061 0.730733 0.849373 O\n0.766555 0.095066 0.983386 O\n0.739387 0.850855 0.230580 O\n0.750823 0.231991 0.349462 F\n0.249180 0.900537 0.018009 F\n",
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{
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"created_at": "2022-09-04T14:37:29.369098Z",
"updated_at": "2022-09-04T14:37:29.369124Z",
"structure_string": "Nd6 Cu2 Sn2 S14\n1.0\n5.073478 -8.787522 -0.000000\n5.073478 8.787522 -0.000000\n0.000000 0.000000 6.096970\nNd Cu Sn S\n6 2 2 14\ndirect\n0.781108 0.642174 0.260367 Nd\n0.861066 0.218893 0.260367 Nd\n0.218893 0.357827 0.760367 Nd\n0.642174 0.861066 0.760367 Nd\n0.138934 0.781108 0.760367 Nd\n0.357827 0.138934 0.260367 Nd\n0.000000 0.000000 0.702103 Cu\n0.000000 0.000000 0.202103 Cu\n0.666667 0.333333 0.832564 Sn\n0.333333 0.666667 0.332564 Sn\n0.154138 0.256446 0.219858 S\n0.483985 0.570060 0.504690 S\n0.102308 0.845862 0.219858 S\n0.256446 0.102308 0.719858 S\n0.666667 0.333333 0.442587 S\n0.333333 0.666667 0.942587 S\n0.897693 0.154138 0.719858 S\n0.429941 0.913925 0.504690 S\n0.743554 0.897693 0.219858 S\n0.516016 0.429941 0.004690 S\n0.570060 0.086076 0.004690 S\n0.913925 0.483985 0.004690 S\n0.086075 0.516016 0.504690 S\n0.845862 0.743554 0.719858 S\n",
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{
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"created_at": "2022-09-04T14:37:12.855452Z",
"updated_at": "2022-09-04T14:37:12.855478Z",
"structure_string": "Ba6 B2 P2 O14\n1.0\n2.780773 -4.816439 0.000000\n2.780773 4.816439 -0.000000\n0.000000 0.000000 14.775756\nBa B P O\n6 2 2 14\ndirect\n0.000000 0.000000 0.281155 Ba\n0.333332 0.666666 0.617953 Ba\n0.000000 0.000000 0.781155 Ba\n0.666666 0.333332 0.117953 Ba\n0.666666 0.333332 0.402391 Ba\n0.333332 0.666666 0.902391 Ba\n0.333332 0.666666 0.258960 B\n0.666666 0.333332 0.758960 B\n0.000000 0.000000 0.003446 P\n0.000000 0.000000 0.503446 P\n0.000000 0.000000 0.108131 O\n0.521623 0.043247 0.758308 O\n0.849011 0.698021 0.966582 O\n0.043247 0.521623 0.258307 O\n0.956752 0.478376 0.758308 O\n0.301978 0.150988 0.966582 O\n0.000000 0.000000 0.608131 O\n0.150988 0.301978 0.466582 O\n0.849011 0.150988 0.966582 O\n0.478376 0.521623 0.258307 O\n0.150988 0.849011 0.466582 O\n0.521623 0.478376 0.758308 O\n0.698021 0.849011 0.466582 O\n0.478376 0.956752 0.258307 O\n",
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{
"id": "jvasp-49409",
"created_at": "2022-09-04T14:37:07.304534Z",
"updated_at": "2022-09-04T14:37:07.304554Z",
"structure_string": "Ba8 Hg4 S12\n1.0\n4.386710 -0.000000 0.000000\n-0.000000 8.996967 0.000000\n0.000000 0.000000 17.405694\nBa Hg S\n8 4 12\ndirect\n0.250000 0.258561 0.960969 Ba\n0.250000 0.424811 0.215236 Ba\n0.750000 0.075189 0.715235 Ba\n0.250000 0.924811 0.284764 Ba\n0.250000 0.758562 0.539031 Ba\n0.750000 0.241439 0.460969 Ba\n0.750000 0.741439 0.039031 Ba\n0.750000 0.575190 0.784764 Ba\n0.750000 0.124678 0.133404 Hg\n0.250000 0.875322 0.866595 Hg\n0.750000 0.624678 0.366596 Hg\n0.250000 0.375322 0.633404 Hg\n0.250000 0.114115 0.571838 S\n0.250000 0.810093 0.721250 S\n0.750000 0.189907 0.278750 S\n0.250000 0.310093 0.778750 S\n0.750000 0.689907 0.221250 S\n0.250000 0.983246 0.095597 S\n0.750000 0.016754 0.904402 S\n0.250000 0.483246 0.404403 S\n0.750000 0.516754 0.595597 S\n0.250000 0.614115 0.928162 S\n0.750000 0.885885 0.428162 S\n0.750000 0.385885 0.071838 S\n",
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{
"id": "jvasp-24674",
"created_at": "2022-09-04T14:37:14.119796Z",
"updated_at": "2022-09-04T14:37:14.119818Z",
"structure_string": "H14 N2 F8\n1.0\n5.876991 -0.033241 1.048688\n0.872340 5.811984 1.048688\n-0.038825 -0.033241 5.969695\nH N F\n14 2 8\ndirect\n0.256360 0.434932 0.065852 H\n0.590654 0.482591 0.336020 H\n0.482592 0.336020 0.590654 H\n0.336020 0.590653 0.482592 H\n0.836020 0.982591 0.090654 H\n0.982592 0.090654 0.836021 H\n0.090654 0.836019 0.982592 H\n0.934932 0.756360 0.565853 H\n0.756360 0.565852 0.934933 H\n0.565852 0.934931 0.756361 H\n0.065852 0.256360 0.434932 H\n0.583861 0.583860 0.583861 H\n0.434932 0.065852 0.256360 H\n0.083861 0.083860 0.083861 H\n0.497449 0.497448 0.497449 N\n-0.002552 -0.002552 -0.002552 N\n0.069421 0.769474 0.442149 F\n0.769475 0.442149 0.069421 F\n0.442149 0.069421 0.769475 F\n0.942149 0.269475 0.569422 F\n0.269475 0.569421 0.942150 F\n0.569421 0.942148 0.269475 F\n0.741742 0.741741 0.741742 F\n0.241741 0.241741 0.241741 F\n",
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{
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"updated_at": "2022-09-04T14:37:06.310649Z",
"structure_string": "Sb8 O8 F8\n1.0\n9.807112 -0.000000 0.000000\n0.000000 9.807112 0.000000\n0.000000 0.000000 4.303747\nSb O F\n8 8 8\ndirect\n0.023876 0.757940 0.142989 Sb\n0.242060 0.023876 0.857012 Sb\n0.257940 0.523876 0.642989 Sb\n0.476124 0.257940 0.357012 Sb\n0.523876 0.742060 0.357012 Sb\n0.742060 0.476124 0.642989 Sb\n0.757940 0.976124 0.857012 Sb\n0.976124 0.242060 0.142989 Sb\n0.869305 0.882867 0.192388 O\n0.882867 0.130695 0.807613 O\n0.617132 0.630695 0.692388 O\n0.630695 0.382868 0.307613 O\n0.369305 0.617132 0.307613 O\n0.382868 0.369305 0.692388 O\n0.117132 0.869305 0.807613 O\n0.130695 0.117132 0.192388 O\n0.060941 0.333269 0.770932 F\n0.166731 0.439059 0.270932 F\n0.333269 0.939059 0.229068 F\n0.439059 0.833269 0.729069 F\n0.560941 0.166731 0.729069 F\n0.666730 0.060941 0.229068 F\n0.833269 0.560941 0.270932 F\n0.939059 0.666730 0.770932 F\n",
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{
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"structure_string": "Mo6 O18\n1.0\n5.957031 0.000000 -0.000000\n-2.978516 5.158940 0.000000\n0.000000 -0.000000 10.465759\nMo O\n6 18\ndirect\n0.674635 -0.000000 0.479166 Mo\n0.674634 0.674635 0.979166 Mo\n-0.000000 0.325365 0.979166 Mo\n-0.000000 0.674635 0.479166 Mo\n0.325365 0.325365 0.479166 Mo\n0.325365 -0.000000 0.979166 Mo\n-0.000000 0.258404 0.134346 O\n-0.000001 0.741596 0.634346 O\n0.258404 0.258404 0.634346 O\n0.258404 -0.000000 0.134346 O\n0.359575 -0.000000 0.405420 O\n0.359575 0.359575 0.905420 O\n-0.000000 0.640425 0.905420 O\n-0.000000 0.359575 0.405420 O\n0.000000 0.000000 0.424697 O\n0.640425 -0.000000 0.905420 O\n0.741595 0.741596 0.134346 O\n0.000000 0.000000 0.924697 O\n0.333332 0.666667 0.025718 O\n0.666667 0.333333 0.525718 O\n0.333332 0.666667 0.525718 O\n0.666667 0.333333 0.025718 O\n0.640424 0.640425 0.405420 O\n0.741595 -0.000000 0.634346 O\n",
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{
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"created_at": "2022-09-04T14:37:07.142254Z",
"updated_at": "2022-09-04T14:37:07.142289Z",
"structure_string": "Li4 Mn4 F16\n1.0\n0.000000 4.518089 -0.011651\n9.720108 0.000000 0.000000\n0.000000 -4.250058 -6.299698\nLi Mn F\n4 4 16\ndirect\n0.692720 0.721119 0.725750 Li\n0.307280 0.221119 0.774251 Li\n0.692720 0.778881 0.225750 Li\n0.307280 0.278881 0.274250 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.484040 0.088814 0.274044 F\n0.515960 0.588814 0.225956 F\n0.014879 0.421403 0.275782 F\n0.985121 0.921403 0.224218 F\n0.774422 0.345186 0.505775 F\n0.707722 0.844905 0.475912 F\n0.292278 0.155095 0.524088 F\n0.484040 0.411186 0.774044 F\n0.014879 0.078597 0.775783 F\n0.985121 0.578597 0.724218 F\n0.707722 0.655095 0.975912 F\n0.515960 0.911186 0.725957 F\n0.292278 0.344905 0.024088 F\n0.774422 0.154814 0.005775 F\n0.225578 0.654814 0.494225 F\n0.225578 0.845187 -0.005775 F\n",
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{
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"structure_string": "Ca4 S4 O16\n1.0\n0.000000 6.393821 0.023739\n6.898657 0.000000 0.000000\n0.000000 -4.833047 -6.513493\nCa S O\n4 4 16\ndirect\n0.182781 0.654939 0.779163 Ca\n0.817218 0.154938 0.720836 Ca\n0.817218 0.345062 0.220836 Ca\n0.182781 0.845062 0.279164 Ca\n0.688303 0.661681 0.802894 S\n0.311695 0.161681 0.697105 S\n0.311696 0.338319 0.197105 S\n0.688303 0.838319 0.302895 S\n0.132360 0.167251 0.120301 O\n0.867639 0.667252 0.379698 O\n0.805165 0.509514 0.752072 O\n0.194833 0.009513 0.747927 O\n0.194834 0.490487 0.247927 O\n0.805166 0.990487 0.252072 O\n0.666538 0.899138 0.467340 O\n0.419865 0.791261 0.123764 O\n0.333461 0.100862 0.532659 O\n0.666537 0.600862 0.967340 O\n0.132359 0.332749 0.620301 O\n0.580134 0.291261 0.376235 O\n0.580134 0.208739 0.876235 O\n0.419865 0.708739 0.623764 O\n0.333462 0.399138 0.032659 O\n0.867639 0.832749 0.879698 O\n",
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},
{
"id": "jvasp-56248",
"created_at": "2022-09-04T14:37:06.094888Z",
"updated_at": "2022-09-04T14:37:06.094916Z",
"structure_string": "Dy6 Cu2 Si2 Se14\n1.0\n5.148875 -8.918112 0.000000\n5.148874 8.918113 -0.000000\n-0.000000 0.000000 6.004671\nDy Cu Si Se\n6 2 2 14\ndirect\n0.356490 0.222579 0.240812 Dy\n0.133911 0.356489 0.740812 Dy\n0.222579 0.866089 0.740812 Dy\n0.866089 0.643511 0.240812 Dy\n0.643510 0.777421 0.740812 Dy\n0.777421 0.133911 0.240812 Dy\n0.000000 0.000000 0.691768 Cu\n0.000000 0.000000 0.191768 Cu\n0.333333 0.666667 0.329094 Si\n0.666667 0.333333 0.829094 Si\n0.736837 0.837808 0.209754 Se\n0.837808 0.100973 0.709754 Se\n0.422553 0.521273 0.484619 Se\n0.577447 0.478727 0.984619 Se\n0.098720 0.577447 0.484619 Se\n0.100972 0.263163 0.209754 Se\n0.901280 0.422553 0.984619 Se\n0.263163 0.162192 0.709754 Se\n0.899028 0.736837 0.709754 Se\n0.333333 0.666667 0.950864 Se\n0.521273 0.098720 0.984619 Se\n0.666667 0.333333 0.450864 Se\n0.162192 0.899027 0.209754 Se\n0.478727 0.901280 0.484619 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Cu",
"Si",
"Se"
],
"chemical_system": "Cu-Dy-Se-Si",
"density": 6.816541422755155,
"density_atomic": 0.043521792699895645,
"volume": 551.4478726897099,
"volume_molar": 13.837069629749973,
"formula_full": "Dy6 Cu2 Si2 Se14",
"formula_reduced": "Dy3CuSiSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.5815343430555553,
"spacegroup": 173
}
]
}