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{
"id": "jvasp-28823",
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"structure_string": "Te2 W4 Se2 S4\n1.0\n3.311797 0.000000 -0.000000\n-1.655898 2.868097 -0.000035\n-0.000002 -0.000442 34.786901\nTe W Se S\n2 4 2 4\ndirect\n0.333330 0.666660 0.715962 Te\n0.333354 0.666710 0.605310 Te\n0.333321 0.666642 0.097330 W\n0.333324 0.666648 0.463653 W\n0.666682 0.333364 0.281281 W\n0.666674 0.333348 0.660667 W\n0.666642 0.333285 0.415173 Se\n0.666670 0.333340 0.512139 Se\n0.333363 0.666730 0.325465 S\n0.666641 0.333281 0.053138 S\n0.666668 0.333335 0.141565 S\n0.333333 0.666667 0.237062 S\n",
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"structure_string": "H8 C16 S2 O4\n1.0\n3.766695 -0.054281 -0.715551\n-1.712102 8.564926 -1.940184\n-0.220723 0.201068 10.262079\nH C S O\n8 16 2 4\ndirect\n0.607660 0.285572 0.852893 H\n0.107660 0.785572 0.352893 H\n0.368638 0.776916 0.106372 H\n0.868638 0.276915 0.606372 H\n0.548121 0.575439 0.230741 H\n0.048121 0.075438 0.730741 H\n0.400711 0.480659 0.725794 H\n0.900711 0.980659 0.225794 H\n0.869357 0.276592 0.344719 C\n0.369359 0.776593 0.844719 C\n0.930927 0.001354 0.335974 C\n0.430927 0.501354 0.835974 C\n0.046225 0.892210 0.405964 C\n0.546225 0.392210 0.905964 C\n0.890635 0.145416 0.409248 C\n0.390636 0.645417 0.909248 C\n0.601956 0.424953 0.047859 C\n0.919509 0.168801 0.551376 C\n0.419508 0.668801 0.051376 C\n0.018472 0.058073 0.620659 C\n0.518472 0.558074 0.120659 C\n0.137994 0.750638 0.701343 C\n0.637994 0.250638 0.201343 C\n0.101957 0.924954 0.547859 C\n0.552857 0.958078 0.927149 S\n0.052854 0.458077 0.427149 S\n0.333338 0.168608 0.162280 O\n0.792201 0.335958 0.122740 O\n0.292203 0.835959 0.622740 O\n0.833341 0.668608 0.662280 O\n",
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{
"id": "jvasp-97896",
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"updated_at": "2022-09-04T14:35:55.492920Z",
"structure_string": "Ga2 H26 C8 N4\n1.0\n5.811723 -0.018060 1.734694\n1.296025 6.647275 1.038347\n-0.013930 0.069511 8.551755\nGa H C N\n2 26 8 4\ndirect\n0.443774 0.911468 0.872499 Ga\n0.556226 0.088533 0.127501 Ga\n0.130060 0.868043 0.202920 H\n0.349092 0.155600 0.547304 H\n0.181618 0.925110 0.877064 H\n0.655140 0.587169 0.531405 H\n0.314443 0.485204 0.937249 H\n0.001919 0.405069 0.364700 H\n0.134536 0.300446 0.969618 H\n0.604587 0.230567 0.408770 H\n0.030771 0.227102 0.226110 H\n0.685557 0.514797 0.062751 H\n0.865464 0.699555 0.030383 H\n0.699907 0.252318 0.657587 H\n0.986968 0.854314 0.563474 H\n0.869940 0.131958 0.797080 H\n0.650908 0.844401 0.452696 H\n0.281652 0.384849 0.767074 H\n0.013032 0.145687 0.436526 H\n0.718348 0.615152 0.232926 H\n0.969229 0.772898 0.773890 H\n0.395413 0.769434 0.591230 H\n0.265182 0.608269 0.194749 H\n0.344860 0.412831 0.468596 H\n0.300093 0.747683 0.342414 H\n0.734818 0.391732 0.805252 H\n0.818382 0.074891 0.122937 H\n0.998081 0.594932 0.635300 H\n0.286267 0.756820 0.215811 C\n0.587241 0.743344 0.564176 C\n0.296844 0.347523 0.894155 C\n0.703156 0.652478 0.105846 C\n0.913209 0.749135 0.668366 C\n0.713733 0.243181 0.784190 C\n0.086791 0.250866 0.331634 C\n0.412759 0.256657 0.435824 C\n0.499052 0.815185 0.097824 N\n0.661093 0.775724 0.703662 N\n0.338907 0.224277 0.296339 N\n0.500948 0.184816 0.902176 N\n",
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{
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"structure_string": "Na12 B4 N8\n1.0\n0.000000 5.703827 -0.003726\n7.933479 0.000000 0.000000\n0.000000 -2.857523 -7.302171\nNa B N\n12 4 8\ndirect\n0.741773 0.708278 0.813446 Na\n0.748629 0.031133 0.008053 Na\n0.748630 0.468868 0.508053 Na\n0.251372 0.968868 0.991948 Na\n0.240328 0.980291 0.377731 Na\n0.759673 0.480291 0.122270 Na\n0.251372 0.531133 0.491948 Na\n0.240328 0.519709 0.877730 Na\n0.741772 0.791723 0.313446 Na\n0.258229 0.291723 0.186554 Na\n0.258229 0.208277 0.686554 Na\n0.759674 0.019709 0.622270 Na\n0.213979 0.821702 0.676369 B\n0.786022 0.178298 0.323632 B\n0.213978 0.678298 0.176369 B\n0.786023 0.321702 0.823632 B\n0.583376 0.424759 0.776740 N\n0.583376 0.075242 0.276740 N\n0.010143 0.779907 0.129845 N\n0.416625 0.924759 0.723260 N\n0.416625 0.575242 0.223260 N\n0.989858 0.279907 0.370155 N\n0.989858 0.220093 0.870155 N\n0.010143 0.720093 0.629845 N\n",
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{
"id": "jvasp-107867",
"created_at": "2022-09-04T14:36:37.239448Z",
"updated_at": "2022-09-04T14:36:37.239467Z",
"structure_string": "Rb3 Au1 Cl6\n1.0\n6.721061 -0.000000 3.880406\n2.240354 6.336677 3.880406\n-0.000000 -0.000000 7.760813\nRb Au Cl\n3 1 6\ndirect\n0.749999 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 Au\n0.772271 0.227729 0.227730 Cl\n0.227729 0.227729 0.772271 Cl\n0.227729 0.772271 0.772271 Cl\n0.227729 0.772271 0.227730 Cl\n0.772271 0.227729 0.772271 Cl\n0.772270 0.772271 0.227730 Cl\n",
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{
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"created_at": "2022-09-04T14:36:41.616089Z",
"updated_at": "2022-09-04T14:36:41.616112Z",
"structure_string": "K2 Rb1 Sc1 Cl6\n1.0\n6.721305 0.000000 3.880547\n2.240435 6.336907 3.880547\n-0.000000 0.000000 7.761095\nK Rb Sc Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.774485 0.225515 0.225515 Cl\n0.225516 0.225515 0.774484 Cl\n0.225516 0.774485 0.774484 Cl\n0.225516 0.774485 0.225515 Cl\n0.774485 0.225515 0.774484 Cl\n0.774486 0.774485 0.225515 Cl\n",
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{
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"created_at": "2022-09-04T14:35:57.492777Z",
"updated_at": "2022-09-04T14:35:57.492793Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.304910 8.728761 -0.016549\n-4.304910 8.728761 -0.016549\n0.000000 0.899591 4.396837\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.075858 0.610900 0.145538 Ca\n0.389100 0.924142 0.854462 Ca\n0.924142 0.389100 0.854462 Ca\n0.610900 0.075858 0.145538 Ca\n0.000000 0.000000 0.000000 Mg\n0.228260 0.771740 0.500000 B\n0.771740 0.228260 0.500000 B\n0.901144 0.901144 0.614286 B\n0.098856 0.098856 0.385714 B\n0.218387 0.218387 0.318633 H\n0.781613 0.781613 0.681367 H\n0.593853 0.389748 0.211220 H\n0.610252 0.406147 0.788781 H\n0.406147 0.610252 0.788781 H\n0.389748 0.593853 0.211220 H\n0.309545 0.309545 0.746030 C\n0.690455 0.690455 0.253971 C\n0.179788 0.179788 0.186611 O\n0.820212 0.820212 0.813390 O\n0.418795 0.154909 0.649318 O\n0.845091 0.581204 0.350682 O\n0.581204 0.845091 0.350682 O\n0.154909 0.418795 0.649318 O\n0.628315 0.280548 0.326627 O\n0.719452 0.371685 0.673373 O\n0.897827 0.897827 0.303974 O\n0.280548 0.628315 0.326627 O\n0.805816 0.080806 0.718310 O\n0.919194 0.194183 0.281690 O\n0.194183 0.919194 0.281690 O\n0.080806 0.805816 0.718310 O\n0.102173 0.102173 0.696026 O\n0.647933 0.647933 0.048305 O\n0.371685 0.719452 0.673373 O\n0.352067 0.352067 0.951695 O\n",
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{
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"structure_string": "Na12 B4 N8\n1.0\n0.000000 5.704058 -0.004314\n7.933516 0.000000 0.000000\n0.000000 -2.856887 -7.302782\nNa B N\n12 4 8\ndirect\n0.741774 0.708290 0.813420 Na\n0.748650 0.031101 0.008065 Na\n0.748649 0.468899 0.508065 Na\n0.251350 0.968900 0.991934 Na\n0.240318 0.980243 0.377728 Na\n0.759682 0.480243 0.122272 Na\n0.251350 0.531101 0.491934 Na\n0.240318 0.519757 0.877727 Na\n0.741774 0.791710 0.313420 Na\n0.258225 0.291710 0.186579 Na\n0.258225 0.208290 0.686579 Na\n0.759681 0.019757 0.622272 Na\n0.214018 0.821738 0.676367 B\n0.785982 0.178263 0.323632 B\n0.214018 0.678263 0.176367 B\n0.785981 0.321737 0.823632 B\n0.583334 0.424780 0.776700 N\n0.583335 0.075220 0.276700 N\n0.010171 0.779850 0.129796 N\n0.416665 0.924781 0.723299 N\n0.416665 0.575220 0.223299 N\n0.989828 0.279850 0.370203 N\n0.989828 0.220150 0.870203 N\n0.010171 0.720150 0.629796 N\n",
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{
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"created_at": "2022-09-04T14:38:49.033128Z",
"updated_at": "2022-09-04T14:38:49.033146Z",
"structure_string": "Rb2 Cu1 Bi1 Br6\n1.0\n6.721847 -0.000000 3.880860\n2.240616 6.337418 3.880860\n0.000000 -0.000000 7.761721\nRb Cu Bi Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.738830 0.261170 0.261170 Br\n0.261171 0.261170 0.738829 Br\n0.261171 0.738830 0.738829 Br\n0.261171 0.738830 0.261170 Br\n0.738830 0.261170 0.738829 Br\n0.738830 0.738830 0.261170 Br\n",
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{
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"structure_string": "H8 C14 S4 O2\n1.0\n4.541201 -0.053678 -0.682651\n-0.695959 7.288022 -1.614742\n0.148057 -0.002121 9.980312\nH C S O\n8 14 4 2\ndirect\n0.632228 0.848090 0.829203 H\n0.132230 0.348091 0.329203 H\n0.313435 0.580644 0.252161 H\n0.813435 0.080644 0.752161 H\n0.579852 0.782576 0.112444 H\n0.079853 0.282577 0.612444 H\n0.358693 0.663280 0.751694 H\n0.858693 0.163280 0.251694 H\n0.696035 0.686363 0.624613 C\n0.196035 0.186364 0.124614 C\n0.254294 0.081020 0.347337 C\n0.754295 0.581020 0.847337 C\n0.097108 0.206641 0.264992 C\n0.597108 0.706641 0.764992 C\n0.851864 0.837865 0.590006 C\n0.111118 0.029468 0.460084 C\n0.611118 0.529468 0.960083 C\n0.031658 0.134241 0.579503 C\n0.531658 0.634241 0.079504 C\n0.889723 0.024967 0.654684 C\n0.389724 0.524968 0.154684 C\n0.351864 0.337865 0.090006 C\n0.508048 0.298304 0.938057 S\n0.008048 0.798304 0.438058 S\n0.627610 0.482869 0.513945 S\n0.127609 0.982869 0.013945 S\n0.975299 0.509428 0.815245 O\n0.475300 0.009427 0.315245 O\n",
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"created_at": "2022-09-04T14:35:44.933393Z",
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"structure_string": "K4 Sr1 Be1\n1.0\n0.000000 5.488627 5.488627\n5.488627 -0.000000 5.488627\n5.488627 5.488627 0.000000\nK Sr Be\n4 1 1\ndirect\n0.122149 0.625951 0.625951 K\n0.625951 0.625951 0.625951 K\n0.625951 0.122149 0.625951 K\n0.625951 0.625951 0.122149 K\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Be\n",
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{
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"created_at": "2022-09-04T14:37:03.740184Z",
"updated_at": "2022-09-04T14:37:03.740204Z",
"structure_string": "Fe8 Si8 Ge8\n1.0\n6.510169 -0.057881 -0.000000\n-1.603425 6.309886 0.000000\n0.000000 -0.000000 8.068629\nFe Si Ge\n8 8 8\ndirect\n0.281798 0.718202 0.500000 Fe\n0.803057 0.803058 0.187595 Fe\n0.718201 0.281799 0.500000 Fe\n0.303057 0.303057 0.312405 Fe\n0.218201 0.781799 0.000000 Fe\n0.196943 0.196943 0.812406 Fe\n0.696943 0.696943 0.687595 Fe\n0.781799 0.218202 0.000000 Fe\n0.642755 0.897004 0.458110 Si\n0.602997 0.857245 0.958110 Si\n0.142755 0.397003 0.041890 Si\n0.897003 0.642756 0.458110 Si\n0.397003 0.142755 0.041890 Si\n0.857245 0.602997 0.958110 Si\n0.357245 0.102997 0.541890 Si\n0.102997 0.357245 0.541890 Si\n0.667231 0.414473 0.228530 Ge\n0.585527 0.332770 0.771470 Ge\n0.085527 0.832770 0.728530 Ge\n0.414472 0.667231 0.228530 Ge\n0.914473 0.167231 0.271470 Ge\n0.832769 0.085528 0.728530 Ge\n0.167230 0.914473 0.271470 Ge\n0.332769 0.585528 0.771470 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"Si",
"Ge"
],
"chemical_system": "Fe-Ge-Si",
"density": 6.289524384441118,
"density_atomic": 0.0725738268121633,
"volume": 330.69773297358523,
"volume_molar": 8.297951237415932,
"formula_full": "Fe8 Si8 Ge8",
"formula_reduced": "FeSiGe",
"formula_anonymous": "ABC",
"energy_above_hull": 2.1399200166666663,
"spacegroup": 64
}
]
}