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{
"id": "jvasp-31824",
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"structure_string": "Au8 F40\n1.0\n4.802626 0.000000 0.000000\n0.000000 9.229793 0.000000\n0.000000 0.000000 14.953358\nAu F\n8 40\ndirect\n0.073356 0.130754 0.356651 Au\n0.073356 0.130754 0.143349 Au\n0.573356 0.369245 0.856651 Au\n0.426645 0.630754 0.356651 Au\n0.573356 0.369245 0.643350 Au\n0.926645 0.869245 0.856651 Au\n0.426645 0.630754 0.143349 Au\n0.926645 0.869245 0.643350 Au\n0.260525 0.500843 0.644766 F\n0.739476 0.499157 0.144766 F\n0.239475 0.000843 0.855235 F\n0.239475 0.000843 0.644766 F\n0.739476 0.499157 0.355235 F\n0.260525 0.500843 0.855235 F\n0.760525 0.999157 0.144766 F\n0.905235 0.243930 0.447700 F\n0.594766 0.743930 0.052301 F\n0.760525 0.999157 0.355235 F\n0.094765 0.756070 0.552301 F\n0.594766 0.743930 0.447700 F\n0.405235 0.256070 0.947700 F\n0.905235 0.243930 0.052301 F\n0.405235 0.256070 0.552301 F\n0.094765 0.756070 0.947700 F\n0.252161 0.024010 0.051271 F\n0.742360 0.480043 0.750000 F\n0.752162 0.475990 0.948729 F\n0.247839 0.524010 0.448729 F\n0.747840 0.975990 0.551271 F\n0.747840 0.975990 0.948729 F\n0.247839 0.524010 0.051271 F\n0.752162 0.475990 0.551271 F\n0.252161 0.024010 0.448729 F\n0.383791 0.263551 0.351676 F\n0.883791 0.236448 0.648324 F\n0.257640 0.519956 0.250000 F\n0.116209 0.763551 0.148324 F\n0.616210 0.736448 0.648324 F\n0.116209 0.763551 0.351676 F\n0.883791 0.236448 0.851676 F\n0.383791 0.263551 0.148324 F\n0.897920 0.238575 0.250000 F\n0.397920 0.261425 0.750000 F\n0.602081 0.738575 0.250000 F\n0.102081 0.761425 0.750000 F\n0.242360 0.019956 0.250000 F\n0.616210 0.736448 0.851676 F\n0.757641 0.980043 0.750000 F\n",
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{
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"structure_string": "Sb12 O8 F20\n1.0\n5.895274 0.000000 0.000000\n0.000000 8.488548 -2.748442\n0.000000 0.019192 13.232797\nSb O F\n12 8 20\ndirect\n0.032138 0.250000 0.000000 Sb\n0.967861 0.750000 0.000000 Sb\n0.445368 0.118503 0.206606 Sb\n0.445368 0.381497 0.793394 Sb\n0.554631 0.881497 0.793394 Sb\n0.554631 0.618503 0.206607 Sb\n0.398265 0.250000 0.500000 Sb\n0.601734 0.750000 0.500000 Sb\n0.039335 0.416183 0.359878 Sb\n0.039335 0.083816 0.640122 Sb\n0.960664 0.583817 0.640123 Sb\n0.960664 0.916184 0.359878 Sb\n0.823177 0.928971 0.506175 O\n0.176823 0.428971 0.506175 O\n0.176823 0.071029 0.493825 O\n0.823177 0.571029 0.493825 O\n0.736282 0.787358 0.661643 O\n0.263718 0.287358 0.661643 O\n0.263718 0.212642 0.338357 O\n0.736282 0.712642 0.338357 O\n0.762928 0.434744 0.151434 F\n0.762928 0.065256 0.848566 F\n0.873427 0.726145 0.150997 F\n0.873427 0.773855 0.849003 F\n0.126572 0.273855 0.849003 F\n0.126572 0.226145 0.150997 F\n0.556342 0.975698 0.292112 F\n0.556342 0.524302 0.707888 F\n0.443657 0.024302 0.707888 F\n0.738185 0.578794 0.956897 F\n0.738185 0.921206 0.043103 F\n0.261814 0.421206 0.043103 F\n0.261814 0.078794 0.956897 F\n0.202209 0.754121 0.357353 F\n0.202209 0.745879 0.642648 F\n0.797791 0.245879 0.642648 F\n0.797791 0.254121 0.357353 F\n0.237071 0.934744 0.151434 F\n0.443657 0.475698 0.292112 F\n0.237071 0.565256 0.848566 F\n",
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{
"id": "jvasp-45993",
"created_at": "2022-09-04T14:38:07.488337Z",
"updated_at": "2022-09-04T14:38:07.488357Z",
"structure_string": "Rb12 Sb4 O12\n1.0\n8.716388 -0.000000 0.000000\n-0.000000 8.716388 -0.000000\n-0.000000 -0.000000 8.716388\nRb Sb O\n12 4 12\ndirect\n0.025915 0.025915 0.025915 Rb\n0.213892 0.286108 0.713892 Rb\n0.217681 0.717682 0.782319 Rb\n0.282319 0.282319 0.282319 Rb\n0.286108 0.713892 0.213892 Rb\n0.474085 0.974085 0.525915 Rb\n0.525915 0.474085 0.974085 Rb\n0.713892 0.213892 0.286108 Rb\n0.717682 0.782319 0.217681 Rb\n0.782319 0.217681 0.717682 Rb\n0.786108 0.786108 0.786108 Rb\n0.974085 0.525915 0.474085 Rb\n0.987266 0.487266 0.012735 Sb\n0.512735 0.512735 0.512735 Sb\n0.487266 0.012735 0.987266 Sb\n0.012735 0.987266 0.487266 Sb\n0.006186 0.209400 0.444224 O\n0.055776 0.993815 0.709400 O\n0.209400 0.444224 0.006186 O\n0.290600 0.555776 0.506186 O\n0.444224 0.006186 0.209400 O\n0.493814 0.790601 0.944224 O\n0.506186 0.290600 0.555776 O\n0.555776 0.506186 0.290600 O\n0.709400 0.055776 0.993815 O\n0.790601 0.944224 0.493814 O\n0.944224 0.493814 0.790601 O\n0.993815 0.709400 0.055776 O\n",
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{
"id": "jvasp-25639",
"created_at": "2022-09-04T14:38:13.490683Z",
"updated_at": "2022-09-04T14:38:13.490709Z",
"structure_string": "Na12 Sc4 Si8 O28\n1.0\n5.371070 0.000000 0.000000\n-0.000000 9.401914 0.000000\n0.000000 0.000000 13.109830\nNa Sc Si O\n12 4 8 28\ndirect\n0.018669 0.348358 0.403725 Na\n0.016496 0.020938 0.250000 Na\n0.981331 0.651642 0.596275 Na\n0.481331 0.848358 0.403725 Na\n0.518669 0.151642 0.903725 Na\n0.018669 0.348358 0.096275 Na\n0.516496 0.479062 0.750000 Na\n0.481331 0.848358 0.096275 Na\n0.983504 0.979061 0.750000 Na\n0.518669 0.151642 0.596275 Na\n0.981331 0.651642 0.903725 Na\n0.483504 0.520938 0.250000 Na\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.987152 0.676339 0.131336 Si\n0.987152 0.676339 0.368664 Si\n0.012848 0.323661 0.868664 Si\n0.487152 0.823661 0.631336 Si\n0.512848 0.176339 0.368664 Si\n0.012848 0.323661 0.631336 Si\n0.512848 0.176339 0.131336 Si\n0.487152 0.823661 0.868664 Si\n0.801725 0.131000 0.108132 O\n0.937805 0.378360 0.750000 O\n0.821494 0.409212 0.943176 O\n0.698275 0.631000 0.391868 O\n0.698275 0.631000 0.108132 O\n0.678506 0.909211 0.943176 O\n0.198275 0.869000 0.891868 O\n0.969708 0.152254 0.878710 O\n0.437805 0.121640 0.250000 O\n0.530292 0.652254 0.878710 O\n0.562195 0.878359 0.750000 O\n0.301725 0.369000 0.891868 O\n0.801725 0.131000 0.391868 O\n0.321494 0.090788 0.443176 O\n0.030292 0.847745 0.121290 O\n0.030292 0.847745 0.378710 O\n0.530292 0.652254 0.621290 O\n0.969708 0.152254 0.621290 O\n0.178506 0.590788 0.443176 O\n0.301725 0.369000 0.608132 O\n0.469708 0.347746 0.378710 O\n0.321494 0.090788 0.056824 O\n0.198275 0.869000 0.608132 O\n0.678506 0.909211 0.556824 O\n0.062195 0.621640 0.250000 O\n0.469708 0.347746 0.121290 O\n0.178506 0.590788 0.056824 O\n0.821494 0.409212 0.556824 O\n",
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{
"id": "jvasp-119047",
"created_at": "2022-09-04T14:38:50.893507Z",
"updated_at": "2022-09-04T14:38:50.893540Z",
"structure_string": "Mg8 Si4 Se16\n1.0\n6.288293 -0.000000 0.000000\n0.000000 7.840880 0.000000\n-0.000000 -0.000000 13.425355\nMg Si Se\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.493358 0.750000 0.231000 Mg\n0.006642 0.750000 0.730999 Mg\n0.506642 0.250000 0.769000 Mg\n0.993357 0.250000 0.269000 Mg\n0.405799 0.250000 0.088770 Si\n0.094200 0.250000 0.588770 Si\n0.594200 0.750000 0.911229 Si\n0.905799 0.750000 0.411230 Si\n0.247194 0.019465 0.168017 Se\n0.252806 0.480535 0.668016 Se\n0.247194 0.480535 0.168017 Se\n0.252806 0.019465 0.668016 Se\n0.752806 0.980535 0.831983 Se\n0.747194 0.519465 0.331983 Se\n0.255222 0.250000 0.930927 Se\n0.232143 0.750000 0.907424 Se\n0.744777 0.750000 0.069073 Se\n0.755222 0.750000 0.569073 Se\n0.767857 0.250000 0.092576 Se\n0.732143 0.250000 0.592576 Se\n0.747194 0.980535 0.331983 Se\n0.267857 0.750000 0.407424 Se\n0.244777 0.250000 0.430927 Se\n0.752806 0.519465 0.831983 Se\n",
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{
"id": "jvasp-20848",
"created_at": "2022-09-04T14:38:29.370169Z",
"updated_at": "2022-09-04T14:38:29.370184Z",
"structure_string": "Sm6 Sb10 O24\n1.0\n8.963803 0.000000 -3.169183\n-4.481902 7.762881 -3.169183\n-0.000000 -0.000000 9.507549\nSm Sb O\n6 10 24\ndirect\n0.500000 0.250000 0.750000 Sm\n0.500000 0.750000 0.250000 Sm\n0.250000 0.750000 0.500000 Sm\n0.750000 0.500000 0.250000 Sm\n0.250000 0.500000 0.750000 Sm\n0.750000 0.250000 0.500000 Sm\n0.278988 0.278988 0.000000 Sb\n0.721012 0.721012 0.000000 Sb\n0.000000 0.721012 0.721012 Sb\n0.000000 0.278988 0.278988 Sb\n0.721012 0.000000 0.721012 Sb\n0.486673 0.486673 0.486673 Sb\n0.513327 -0.000000 0.000000 Sb\n0.000000 0.513327 0.000000 Sb\n0.000000 0.000000 0.513327 Sb\n0.278988 0.000000 0.278988 Sb\n0.508412 0.708494 0.000000 O\n0.708494 0.508412 0.000000 O\n0.000000 0.708494 0.508412 O\n0.000000 0.508412 0.708494 O\n0.276647 0.800739 0.800740 O\n0.508412 0.000000 0.708494 O\n0.524092 0.524092 0.723353 O\n0.524092 0.723353 0.524092 O\n0.199260 0.000000 0.475908 O\n0.199260 0.475908 0.000000 O\n0.000000 0.199260 0.475908 O\n0.000000 0.475908 0.199261 O\n0.475908 0.199260 0.000000 O\n0.291506 0.799917 0.291506 O\n0.800739 0.800739 0.276648 O\n0.475908 0.000000 0.199261 O\n0.723352 0.524092 0.524092 O\n0.799916 0.291506 0.291506 O\n0.491588 0.491588 0.200084 O\n0.491588 0.200083 0.491588 O\n0.708494 0.000000 0.508412 O\n0.200083 0.491588 0.491588 O\n0.800739 0.276647 0.800740 O\n0.291506 0.291506 0.799917 O\n",
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{
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"structure_string": "Zr8 Bi16\n1.0\n4.059740 0.000000 0.000000\n0.000000 10.379817 0.000000\n0.000000 0.000000 15.697895\nZr Bi\n8 16\ndirect\n0.500000 0.663075 0.994154 Zr\n0.500000 0.336925 0.005845 Zr\n0.000000 0.163075 0.505845 Zr\n0.000000 0.836925 0.494154 Zr\n0.000000 0.977423 0.751524 Zr\n0.000000 0.022577 0.248475 Zr\n0.500000 0.477423 0.748475 Zr\n0.500000 0.522577 0.251525 Zr\n0.500000 0.013051 0.393899 Bi\n0.500000 0.986949 0.606101 Bi\n0.000000 0.734557 0.299772 Bi\n0.000000 0.265443 0.700228 Bi\n0.500000 0.234557 0.200228 Bi\n0.500000 0.765444 0.799771 Bi\n0.500000 0.845893 0.150091 Bi\n0.500000 0.623141 0.443146 Bi\n0.000000 0.345893 0.349909 Bi\n0.000000 0.654107 0.650091 Bi\n0.000000 0.486949 0.893899 Bi\n0.500000 0.376860 0.556854 Bi\n0.000000 0.123141 0.056854 Bi\n0.000000 0.876860 0.943146 Bi\n0.500000 0.154107 0.849908 Bi\n0.000000 0.513052 0.106101 Bi\n",
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{
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"created_at": "2022-09-04T14:38:16.264277Z",
"updated_at": "2022-09-04T14:38:16.264300Z",
"structure_string": "K12 Hg2 S8\n1.0\n5.011485 -8.680147 -0.000000\n5.011485 8.680147 0.000000\n0.000000 0.000000 7.600263\nK Hg S\n12 2 8\ndirect\n0.297705 0.148853 0.296075 K\n0.148853 0.297705 0.796075 K\n0.702296 0.851148 0.796075 K\n0.851148 0.702296 0.296075 K\n0.851148 0.148853 0.296075 K\n0.148853 0.851148 0.796075 K\n0.472482 0.944965 0.123131 K\n0.527519 0.055036 0.623131 K\n0.527519 0.472482 0.623131 K\n0.472482 0.527519 0.123131 K\n0.944965 0.472482 0.623131 K\n0.055036 0.527519 0.123131 K\n0.666668 0.333333 -0.001081 Hg\n0.333333 0.666668 0.498918 Hg\n0.811423 0.188578 0.894305 S\n0.622846 0.811424 0.394305 S\n0.811424 0.622846 0.894305 S\n0.188577 0.377155 0.394305 S\n0.377155 0.188577 0.894305 S\n0.666668 0.333333 0.348543 S\n0.333333 0.666668 0.848543 S\n0.188578 0.811423 0.394305 S\n",
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},
{
"id": "jvasp-35261",
"created_at": "2022-09-04T14:38:04.922540Z",
"updated_at": "2022-09-04T14:38:04.922554Z",
"structure_string": "Na8 Zn8 Se12\n1.0\n-0.017196 0.017032 7.051452\n-0.018851 9.691575 3.460184\n-9.691309 -0.074382 3.460184\nNa Zn Se\n8 8 12\ndirect\n0.749999 0.569001 0.431000 Na\n0.249999 0.431000 0.569001 Na\n0.749999 0.281371 0.718629 Na\n0.249999 0.718629 0.281371 Na\n0.646280 0.975352 0.806889 Na\n0.853718 0.193111 0.024649 Na\n0.353718 0.024649 0.193112 Na\n0.146280 0.806889 0.975351 Na\n0.261074 0.083055 0.549185 Zn\n0.238925 0.450815 0.916945 Zn\n0.761074 0.549185 0.083055 Zn\n0.738924 0.916945 0.450815 Zn\n0.201646 0.792717 0.637047 Zn\n0.701645 0.637047 0.792717 Zn\n0.798353 0.207283 0.362954 Zn\n0.298353 0.362953 0.207283 Zn\n0.441597 0.227590 0.991809 Se\n0.568683 0.424118 0.276554 Se\n0.931315 0.723446 0.575882 Se\n0.431316 0.575882 0.723446 Se\n0.068683 0.276554 0.424118 Se\n0.552793 0.147835 0.583805 Se\n0.947205 0.416195 0.852165 Se\n0.447205 0.852165 0.416195 Se\n0.052793 0.583805 0.147835 Se\n0.558402 0.772410 0.008191 Se\n0.941597 0.991809 0.227591 Se\n0.058402 0.008191 0.772410 Se\n",
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"formula_full": "Na8 Zn8 Se12",
"formula_reduced": "Na2Zn2Se3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 15
},
{
"id": "jvasp-55277",
"created_at": "2022-09-04T14:38:14.384989Z",
"updated_at": "2022-09-04T14:38:14.385009Z",
"structure_string": "Ca4 Y8 S16\n1.0\n3.891924 0.000000 0.000000\n0.000000 12.963118 0.000000\n0.000000 0.000000 13.099409\nCa Y S\n4 8 16\ndirect\n0.749999 0.630375 0.417872 Ca\n0.250000 0.369625 0.582128 Ca\n0.749999 0.130375 0.082128 Ca\n0.250000 0.869625 0.917872 Ca\n0.749999 0.854018 0.203000 Y\n0.250000 0.145982 0.797000 Y\n0.250000 0.645982 0.703000 Y\n0.749999 0.354018 0.297000 Y\n0.749999 0.392132 0.916210 Y\n0.250000 0.107868 0.416210 Y\n0.749999 0.892132 0.583790 Y\n0.250000 0.607868 0.083790 Y\n0.250000 0.533967 0.882492 S\n0.250000 0.217582 0.236092 S\n0.749999 0.782418 0.763908 S\n0.749999 0.966033 0.382492 S\n0.250000 0.033967 0.617508 S\n0.749999 0.466033 0.117508 S\n0.250000 0.756332 0.524885 S\n0.749999 0.028397 0.882704 S\n0.250000 0.256332 0.975115 S\n0.749999 0.743668 0.024885 S\n0.749999 0.528397 0.617296 S\n0.250000 0.471603 0.382704 S\n0.749999 0.282418 0.736092 S\n0.250000 0.971603 0.117296 S\n0.749999 0.243668 0.475115 S\n0.250000 0.717582 0.263908 S\n",
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"elements": [
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"chemical_system": "Ca-S-Y",
"density": 3.4789446633768195,
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"formula_full": "Ca4 Y8 S16",
"formula_reduced": "Ca(YS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
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{
"id": "jvasp-36948",
"created_at": "2022-09-04T14:38:19.785029Z",
"updated_at": "2022-09-04T14:38:19.785051Z",
"structure_string": "Rb4 Ca4 Br12\n1.0\n4.355302 -0.000000 0.000000\n0.000000 9.504092 0.000000\n0.000000 0.000000 15.952080\nRb Ca Br\n4 4 12\ndirect\n0.750000 0.077579 0.323767 Rb\n0.250000 0.922420 0.676233 Rb\n0.750000 0.577579 0.176233 Rb\n0.250000 0.422420 0.823767 Rb\n0.250000 0.169089 0.057635 Ca\n0.750000 0.830910 0.942365 Ca\n0.250000 0.669090 0.442365 Ca\n0.750000 0.330910 0.557635 Ca\n0.750000 0.701458 0.784843 Br\n0.250000 0.298541 0.215157 Br\n0.750000 0.476567 0.395177 Br\n0.250000 0.523433 0.604823 Br\n0.750000 0.976567 0.104823 Br\n0.250000 0.663672 0.008420 Br\n0.250000 0.163671 0.491580 Br\n0.750000 0.836328 0.508420 Br\n0.250000 0.798541 0.284843 Br\n0.750000 0.336329 0.991580 Br\n0.250000 0.023433 0.895177 Br\n0.750000 0.201458 0.715157 Br\n",
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"elements": [
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],
"chemical_system": "Br-Ca-Rb",
"density": 3.674196358846967,
"density_atomic": 0.0302889187588908,
"volume": 660.3074926248181,
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"formula_full": "Rb4 Ca4 Br12",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-4204",
"created_at": "2022-09-04T14:38:17.227380Z",
"updated_at": "2022-09-04T14:38:17.227397Z",
"structure_string": "Pd8 Br16\n1.0\n3.963941 0.000000 0.000000\n0.000000 6.642314 0.033801\n0.000000 1.323632 25.079975\nPd Br\n8 16\ndirect\n0.750000 0.624999 0.875000 Pd\n0.250000 0.375000 0.125000 Pd\n0.750000 0.625000 0.375000 Pd\n0.750000 0.125000 0.875000 Pd\n0.250000 0.874999 0.625000 Pd\n0.250000 0.874999 0.125000 Pd\n0.750000 0.125000 0.375000 Pd\n0.250000 0.375000 0.625000 Pd\n0.570052 0.360511 0.941952 Br\n0.070052 0.639488 0.558048 Br\n0.429948 0.639489 0.058048 Br\n0.929948 0.360511 0.441952 Br\n0.570052 0.389488 0.808048 Br\n0.429948 0.139489 0.558048 Br\n0.929948 0.860510 0.941952 Br\n0.929948 0.889488 0.808048 Br\n0.429948 0.110511 0.691952 Br\n0.070052 0.110511 0.191952 Br\n0.570052 0.889488 0.308048 Br\n0.929948 0.389489 0.308048 Br\n0.429948 0.610511 0.191952 Br\n0.070052 0.610511 0.691952 Br\n0.070052 0.139489 0.058048 Br\n0.570052 0.860510 0.441952 Br\n",
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],
"chemical_system": "Br-Pd",
"density": 5.3571743804879315,
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"volume": 660.1718939490933,
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"formula_full": "Pd8 Br16",
"formula_reduced": "PdBr2",
"formula_anonymous": "AB2",
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"spacegroup": 15
}
]
}