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{
"id": "jvasp-9448",
"created_at": "2022-09-04T14:38:08.429978Z",
"updated_at": "2022-09-04T14:38:08.429996Z",
"structure_string": "Sc4 Mn2 S8\n1.0\n6.471755 0.000000 3.736470\n2.157251 6.101630 3.736470\n-0.000000 -0.000000 7.472940\nSc Mn S\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Sc\n-0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.125000 0.125000 0.125000 Mn\n0.875000 0.875000 0.875000 Mn\n0.255763 0.732711 0.255763 S\n0.744238 0.744237 0.744237 S\n0.255763 0.255763 0.255763 S\n0.744238 0.744237 0.267289 S\n0.267289 0.744237 0.744237 S\n0.255763 0.255763 0.732711 S\n0.732711 0.255763 0.255763 S\n0.744238 0.267289 0.744237 S\n",
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"formula_full": "Sc4 Mn2 S8",
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{
"id": "jvasp-53204",
"created_at": "2022-09-04T14:38:14.275875Z",
"updated_at": "2022-09-04T14:38:14.275900Z",
"structure_string": "Rb4 Se2 O8\n1.0\n6.201221 -0.093346 0.062901\n-3.181450 5.510433 -0.125800\n-0.083332 0.144335 8.419878\nRb Se O\n4 2 8\ndirect\n0.000008 0.004739 0.505346 Rb\n-0.000008 0.004731 0.005345 Rb\n0.383025 0.702689 0.755349 Rb\n0.616975 0.319662 0.255349 Rb\n0.301232 0.648543 0.255352 Se\n0.698768 0.347311 0.755352 Se\n0.132869 0.787729 0.255376 O\n0.101261 0.344151 0.255341 O\n0.482580 0.726993 0.093899 O\n0.482596 0.726941 0.416797 O\n0.517405 0.244345 0.916797 O\n0.517420 0.244412 0.593899 O\n0.867132 0.654861 0.755376 O\n0.898740 0.242891 0.755341 O\n",
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],
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"density": 3.6535342844354175,
"density_atomic": 0.04906595115144766,
"volume": 285.33024778807203,
"volume_molar": 12.273563680467488,
"formula_full": "Rb4 Se2 O8",
"formula_reduced": "Rb2SeO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 40
},
{
"id": "jvasp-12540",
"created_at": "2022-09-04T14:38:06.331126Z",
"updated_at": "2022-09-04T14:38:06.331153Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.252918 -0.034134\n7.440578 0.000000 0.000000\n0.000000 -2.843582 -8.427289\nK Zn Br\n4 2 8\ndirect\n0.233226 0.773507 0.430980 K\n0.766775 0.273507 0.569020 K\n0.282367 0.770985 0.947504 K\n0.717634 0.270985 0.052495 K\n0.719601 0.738550 0.797877 Zn\n0.280399 0.238550 0.202123 Zn\n0.903650 0.708808 0.077327 Br\n0.096350 0.208808 0.922673 Br\n0.917207 0.716393 0.623700 Br\n0.082794 0.216393 0.376300 Br\n0.519771 0.007397 0.744998 Br\n0.480230 0.507397 0.255001 Br\n0.474830 0.499552 0.731707 Br\n0.525170 0.999552 0.268293 Br\n",
"nsites": 14,
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"elements": [
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"Zn",
"Br"
],
"chemical_system": "Br-K-Zn",
"density": 3.3773140845592944,
"density_atomic": 0.030734884924370227,
"volume": 455.50845674060605,
"volume_molar": 19.59382888473072,
"formula_full": "K4 Zn2 Br8",
"formula_reduced": "K2ZnBr4",
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"spacegroup": 4
},
{
"id": "jvasp-47035",
"created_at": "2022-09-04T14:38:08.150677Z",
"updated_at": "2022-09-04T14:38:08.150705Z",
"structure_string": "Li3 Ni3 O1 F7\n1.0\n-0.032813 4.183145 4.183145\n4.183145 -0.032813 4.183145\n4.183145 4.183145 -0.032813\nLi Ni O F\n3 3 1 7\ndirect\n-0.000408 -0.000408 -0.000408 Li\n0.254855 0.254855 0.254855 Li\n0.623919 0.623919 0.623919 Li\n0.614678 0.133766 0.614678 Ni\n0.614678 0.614678 0.133766 Ni\n0.133766 0.614678 0.614678 Ni\n0.386727 0.386727 0.386727 O\n0.859099 0.383105 0.383105 F\n0.383105 0.859099 0.383105 F\n0.383105 0.383105 0.859099 F\n0.867581 0.867581 0.394198 F\n0.867581 0.394198 0.867581 F\n0.394198 0.867581 0.867581 F\n0.867127 0.867127 0.867127 F\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.09451685083009256,
"volume": 148.12173572273355,
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"formula_full": "Li3 Ni3 O1 F7",
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"formula_anonymous": "AB3C3D7",
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"spacegroup": 160
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{
"id": "jvasp-112269",
"created_at": "2022-09-04T14:38:26.511892Z",
"updated_at": "2022-09-04T14:38:26.511925Z",
"structure_string": "Dy2 Fe8 Si4\n1.0\n7.088231 -0.000000 0.000000\n0.000000 7.088231 0.000000\n-0.000000 -0.000000 3.705093\nDy Fe Si\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.646940 0.917326 0.500000 Fe\n0.353060 0.082674 0.500000 Fe\n0.146940 0.582674 -0.000000 Fe\n0.853060 0.417326 -0.000000 Fe\n0.917326 0.646940 0.500000 Fe\n0.082674 0.353060 0.500000 Fe\n0.582674 0.146940 -0.000000 Fe\n0.417326 0.853060 -0.000000 Fe\n0.780433 0.219567 0.500000 Si\n0.219567 0.780433 0.500000 Si\n0.280433 0.280433 -0.000000 Si\n0.719567 0.719567 -0.000000 Si\n",
"nsites": 14,
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"density": 7.886360618710452,
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"volume": 186.1550569189225,
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"formula_full": "Dy2 Fe8 Si4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 136
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{
"id": "jvasp-45067",
"created_at": "2022-09-04T14:38:08.296204Z",
"updated_at": "2022-09-04T14:38:08.296222Z",
"structure_string": "Mg4 Fe2 O8\n1.0\n0.000000 4.184086 4.184086\n-4.184116 4.184086 0.000000\n-0.000000 -4.184086 4.184086\nMg Fe O\n4 2 8\ndirect\n0.375000 0.750001 0.375000 Mg\n0.875001 0.750001 0.375000 Mg\n0.375000 0.250000 0.875001 Mg\n0.375000 0.250000 0.375000 Mg\n0.750001 0.500000 0.750001 Fe\n0.000000 0.000000 0.000000 Fe\n0.623422 0.753157 0.623435 O\n0.623422 0.753157 0.129722 O\n0.126578 0.746845 0.126565 O\n0.126578 0.746845 0.620279 O\n0.620279 0.253156 0.126578 O\n0.126565 0.253156 0.126578 O\n0.623435 0.246844 0.623422 O\n0.129722 0.246844 0.623422 O\n",
"nsites": 14,
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],
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"density": 3.8187558659007945,
"density_atomic": 0.09556373574723274,
"volume": 146.4990866099058,
"volume_molar": 6.301700862687742,
"formula_full": "Mg4 Fe2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-43011",
"created_at": "2022-09-04T14:38:13.656957Z",
"updated_at": "2022-09-04T14:38:13.656980Z",
"structure_string": "Li2 Ti1 V3 O8\n1.0\n5.905459 0.042153 0.029807\n2.989236 5.093202 0.029807\n2.989236 1.725836 4.791981\nLi Ti V O\n2 1 3 8\ndirect\n0.125842 0.125842 0.125842 Li\n0.874159 0.874157 0.874159 Li\n0.500001 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.499999 0.000001 V\n0.260900 0.260900 0.260900 O\n0.260883 0.260883 0.718848 O\n0.260883 0.718847 0.260883 O\n0.718848 0.260882 0.260883 O\n0.281153 0.739118 0.739118 O\n0.739118 0.281152 0.739118 O\n0.739119 0.739117 0.281153 O\n0.739101 0.739100 0.739101 O\n",
"nsites": 14,
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"density_atomic": 0.0979515083642773,
"volume": 142.92786536716335,
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"formula_full": "Li2 Ti1 V3 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-34441",
"created_at": "2022-09-04T14:38:13.067044Z",
"updated_at": "2022-09-04T14:38:13.067076Z",
"structure_string": "Cd2 C4 O8\n1.0\n0.000000 5.911163 -0.061787\n5.256133 0.000000 0.000000\n0.000000 -3.514362 -5.329300\nCd C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.456412 0.877700 0.918116 C\n0.543588 0.122299 0.081885 C\n0.456412 0.622299 0.418116 C\n0.543588 0.377701 0.581885 C\n0.373575 0.267209 0.610763 O\n0.214340 0.696735 0.322916 O\n0.785660 0.303264 0.677085 O\n0.214341 0.803264 0.822916 O\n0.626425 0.732790 0.389237 O\n0.626425 0.767209 0.889237 O\n0.785660 0.196736 0.177085 O\n0.373575 0.232790 0.110763 O\n",
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"density_atomic": 0.08397215866288955,
"volume": 166.72192573021377,
"volume_molar": 7.171592175182951,
"formula_full": "Cd2 C4 O8",
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"spacegroup": 14
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{
"id": "jvasp-119261",
"created_at": "2022-09-04T14:38:26.705525Z",
"updated_at": "2022-09-04T14:38:26.705539Z",
"structure_string": "Al2 V4 O8\n1.0\n5.071856 -0.056717 2.910066\n1.748081 4.754033 2.897335\n0.029957 0.007777 5.847422\nAl V O\n2 4 8\ndirect\n0.624981 0.625015 0.625016 Al\n0.375008 0.374978 0.374995 Al\n0.999998 -0.000000 0.000008 V\n0.000001 0.000002 0.499990 V\n0.999991 0.500010 0.000000 V\n0.500017 0.999989 -0.000003 V\n0.251857 0.748106 0.751983 O\n0.248001 0.251936 0.748158 O\n0.251914 0.748152 0.251932 O\n0.251945 0.248017 0.251895 O\n0.752001 0.748060 0.251856 O\n0.748133 0.251906 0.248015 O\n0.748100 0.251842 0.748062 O\n0.748061 0.751982 0.748090 O\n",
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],
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"density_atomic": 0.0992363321470904,
"volume": 141.077362464877,
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"formula_full": "Al2 V4 O8",
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{
"id": "jvasp-12862",
"created_at": "2022-09-04T14:38:30.229575Z",
"updated_at": "2022-09-04T14:38:30.229602Z",
"structure_string": "In5 Ag1 Se8\n1.0\n5.857466 0.000000 -0.000000\n0.000000 5.857466 0.000000\n-0.000000 0.000000 11.837577\nIn Ag Se\n5 1 8\ndirect\n0.500000 0.000000 0.255469 In\n0.500000 0.000000 0.744532 In\n0.000000 0.500000 0.744532 In\n0.000000 0.500000 0.255469 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 Ag\n0.777081 0.777081 0.111237 Se\n0.277070 0.722930 0.385837 Se\n0.722930 0.722930 0.614164 Se\n0.722930 0.277070 0.385837 Se\n0.777081 0.222920 0.888763 Se\n0.277070 0.277070 0.614164 Se\n0.222920 0.222920 0.111237 Se\n0.222920 0.777081 0.888763 Se\n",
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],
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"volume": 406.1461771163456,
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"spacegroup": 111
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{
"id": "jvasp-11470",
"created_at": "2022-09-04T14:38:08.468333Z",
"updated_at": "2022-09-04T14:38:08.468356Z",
"structure_string": "Mn4 Cd2 O8\n1.0\n5.234978 -0.000000 -2.655638\n-1.347171 5.058669 -2.655638\n-0.008668 -0.011278 6.470511\nMn Cd O\n4 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000001 -0.000000 0.500001 Mn\n0.000001 0.499999 -0.000000 Mn\n0.624999 0.375000 0.250000 Cd\n0.375000 0.624999 0.749998 Cd\n0.766464 0.800573 0.532925 O\n0.767646 0.233536 0.967073 O\n0.199426 0.233536 0.967073 O\n0.233536 0.199428 0.467073 O\n0.233536 0.767645 0.467073 O\n0.232353 0.766463 0.032926 O\n0.766462 0.232354 0.532926 O\n0.800573 0.766463 0.032927 O\n",
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"formula_full": "Mn4 Cd2 O8",
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"spacegroup": 141
},
{
"id": "jvasp-10794",
"created_at": "2022-09-04T14:38:06.345668Z",
"updated_at": "2022-09-04T14:38:06.345689Z",
"structure_string": "K2 Sm2 Ge2 Se8\n1.0\n0.000000 6.837302 -0.002813\n7.038197 0.000000 0.000000\n0.000000 -2.751662 -8.439439\nK Sm Ge Se\n2 2 2 8\ndirect\n0.750553 0.707235 0.060823 K\n0.249447 0.207235 0.939177 K\n0.269192 0.204455 0.446576 Sm\n0.730808 0.704455 0.553424 Sm\n0.718987 0.237092 0.319629 Ge\n0.281013 0.737092 0.680371 Ge\n0.538307 0.980164 0.730009 Se\n0.461693 0.480164 0.269991 Se\n0.492365 0.460346 0.714887 Se\n0.921323 0.242691 0.148483 Se\n0.078677 0.742691 0.851516 Se\n0.066903 0.803908 0.417624 Se\n0.933097 0.303908 0.582376 Se\n0.507635 0.960346 0.285113 Se\n",
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],
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"spacegroup": 4
}
]
}