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{
"id": "jvasp-34911",
"created_at": "2022-09-04T14:37:07.866974Z",
"updated_at": "2022-09-04T14:37:07.866999Z",
"structure_string": "Li2 Sc2 I6\n1.0\n3.663264 -6.344959 -0.000000\n3.663264 6.344959 0.000000\n-0.000000 0.000000 6.649839\nLi Sc I\n2 2 6\ndirect\n0.666667 0.333332 0.500000 Li\n0.666667 0.333332 0.000000 Li\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.003500 0.337354 0.250000 I\n0.662645 0.666145 0.250000 I\n0.333854 -0.003500 0.250000 I\n0.003500 0.666145 0.750000 I\n0.662645 -0.003501 0.750000 I\n0.333854 0.337354 0.750000 I\n",
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{
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"updated_at": "2022-09-04T14:38:52.414056Z",
"structure_string": "Pr4 Mg2 Se8\n1.0\n7.352996 -0.000000 4.245254\n2.450999 6.932471 4.245254\n-0.000000 -0.000000 8.490508\nPr Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Pr\n0.125000 0.125000 0.625000 Pr\n0.625000 0.125000 0.124999 Pr\n0.125000 0.125000 0.125000 Pr\n0.500000 0.500000 0.499999 Mg\n0.750001 0.750000 0.749999 Mg\n0.876574 0.876573 0.876572 Se\n0.370282 0.876573 0.876572 Se\n0.876574 0.370282 0.876572 Se\n0.876574 0.876573 0.370281 Se\n0.373427 0.373427 0.879718 Se\n0.373427 0.879718 0.373426 Se\n0.879719 0.373427 0.373426 Se\n0.373427 0.373427 0.373427 Se\n",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-93185",
"created_at": "2022-09-04T14:36:05.714844Z",
"updated_at": "2022-09-04T14:36:05.714869Z",
"structure_string": "K1 Sr1 Mg6\n1.0\n7.179241 0.231739 0.000000\n-3.388928 6.333274 0.000000\n0.000000 0.000000 5.347026\nK Sr Mg\n1 1 6\ndirect\n0.099959 0.400041 0.250000 K\n0.402042 0.097958 0.750001 Sr\n0.042535 0.877463 0.250000 Mg\n0.622537 0.457464 0.250000 Mg\n0.589261 0.910738 0.250000 Mg\n0.465170 0.625800 0.750001 Mg\n0.874200 0.034830 0.750001 Mg\n0.904296 0.595703 0.750001 Mg\n",
"nsites": 8,
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"formula_reduced": "KSrMg6",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-22788",
"created_at": "2022-09-04T14:37:53.509481Z",
"updated_at": "2022-09-04T14:37:53.509498Z",
"structure_string": "Rb8 Cd12 Se16\n1.0\n6.854575 -0.000000 0.000000\n-0.000000 11.087291 0.000000\n0.000000 0.000000 14.645786\nRb Cd Se\n8 12 16\ndirect\n0.021978 0.250000 0.538747 Rb\n0.521978 0.750000 0.961254 Rb\n0.978021 0.750000 0.461254 Rb\n0.478022 0.250000 0.038747 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.746673 0.250000 0.795706 Cd\n0.246674 0.750000 0.704294 Cd\n0.753326 0.250000 0.295706 Cd\n0.310681 0.093595 0.745469 Cd\n0.810681 0.906405 0.754531 Cd\n0.253326 0.750000 0.204294 Cd\n0.189318 0.406405 0.245469 Cd\n0.689318 0.906405 0.254531 Cd\n0.189318 0.093595 0.245469 Cd\n0.310681 0.406405 0.745469 Cd\n0.810681 0.593595 0.754531 Cd\n0.689318 0.593595 0.254531 Cd\n0.609449 0.750000 0.647411 Se\n0.890550 0.750000 0.147411 Se\n0.541292 0.250000 0.639465 Se\n0.041293 0.750000 0.860536 Se\n0.458707 0.750000 0.360536 Se\n0.958707 0.250000 0.139465 Se\n0.591123 0.036098 0.865266 Se\n0.908876 0.463902 0.365266 Se\n0.408877 0.536098 0.134734 Se\n0.408877 0.963902 0.134734 Se\n0.908876 0.036098 0.365266 Se\n0.591123 0.463902 0.865266 Se\n0.091123 0.536098 0.634734 Se\n0.109449 0.250000 0.852589 Se\n0.091123 0.963902 0.634734 Se\n0.390551 0.250000 0.352589 Se\n",
"nsites": 36,
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"density_atomic": 0.03234326340978405,
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"formula_full": "Rb8 Cd12 Se16",
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"spacegroup": 62
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{
"id": "jvasp-94799",
"created_at": "2022-09-04T14:35:52.955686Z",
"updated_at": "2022-09-04T14:35:52.955731Z",
"structure_string": "Cd1 Cu2 Sn1 Te4\n1.0\n6.301917 0.000000 -0.000000\n-0.000000 6.301917 0.000000\n-3.150959 -3.150959 6.228555\nCd Cu Sn Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.891162 0.891162 0.284206 Te\n0.393044 0.393044 0.284206 Te\n0.108838 0.606956 0.715794 Te\n0.606956 0.108838 0.715794 Te\n",
"nsites": 8,
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"formula_full": "Cd1 Cu2 Sn1 Te4",
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{
"id": "jvasp-119635",
"created_at": "2022-09-04T14:38:51.726765Z",
"updated_at": "2022-09-04T14:38:51.726785Z",
"structure_string": "Pr12 As4 Br12\n1.0\n9.804748 -0.000000 -3.466502\n-4.902374 8.491161 -3.466502\n-0.000000 -0.000000 10.399506\nPr As Br\n12 4 12\ndirect\n0.480957 0.490479 0.240479 Pr\n0.750000 0.240479 0.259521 Pr\n0.750000 0.009521 0.490479 Pr\n0.240479 0.480957 0.490479 Pr\n0.259521 0.750000 0.240479 Pr\n0.019043 0.259521 0.009521 Pr\n0.009521 0.019043 0.259521 Pr\n0.490479 0.750000 0.009521 Pr\n0.490479 0.240479 0.480957 Pr\n0.009521 0.490479 0.750000 Pr\n0.259521 0.009521 0.019043 Pr\n0.240479 0.259521 0.750000 Pr\n0.250000 0.500000 0.000000 As\n0.000000 0.250000 0.500000 As\n0.500000 0.000000 0.250000 As\n0.250000 0.250000 0.250000 As\n0.250000 0.758132 0.741869 Br\n0.516263 0.508132 0.758132 Br\n0.983738 0.741868 0.991869 Br\n0.741868 0.250000 0.758132 Br\n0.991869 0.983737 0.741869 Br\n0.250000 0.991868 0.508132 Br\n0.758132 0.516263 0.508132 Br\n0.508132 0.250000 0.991869 Br\n0.758132 0.741868 0.250000 Br\n0.741869 0.991868 0.983738 Br\n0.991869 0.508132 0.250000 Br\n0.508132 0.758132 0.516263 Br\n",
"nsites": 28,
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],
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"volume": 865.797288532498,
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"formula_full": "Pr12 As4 Br12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 214
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{
"id": "jvasp-115436",
"created_at": "2022-09-04T14:38:46.608268Z",
"updated_at": "2022-09-04T14:38:46.608288Z",
"structure_string": "Na1 Sr1 As1\n1.0\n-0.000000 3.592948 3.592948\n3.592948 0.000000 3.592948\n3.592948 3.592948 0.000000\nNa Sr As\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sr\n0.749999 0.749999 0.749999 As\n",
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},
{
"id": "jvasp-110670",
"created_at": "2022-09-04T14:38:37.450779Z",
"updated_at": "2022-09-04T14:38:37.450806Z",
"structure_string": "Na3 Pr1 Cl6\n1.0\n6.573416 -0.000000 3.795163\n2.191139 6.197476 3.795163\n-0.000000 -0.000000 7.590327\nNa Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Pr\n0.746612 0.253389 0.253388 Cl\n0.253389 0.253389 0.746611 Cl\n0.253389 0.746612 0.746611 Cl\n0.253389 0.746612 0.253388 Cl\n0.746612 0.253389 0.746611 Cl\n0.746612 0.746612 0.253388 Cl\n",
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{
"id": "jvasp-16663",
"created_at": "2022-09-04T14:38:17.900335Z",
"updated_at": "2022-09-04T14:38:17.900358Z",
"structure_string": "Ba2 Cd2 Ge2\n1.0\n2.369888 -4.104766 -0.000000\n2.369888 4.104766 -0.000000\n-0.000000 0.000000 9.537622\nBa Cd Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666668 0.750000 Cd\n0.666668 0.333333 0.250000 Cd\n0.666668 0.333333 0.750000 Ge\n0.333333 0.666668 0.250000 Ge\n",
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{
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"created_at": "2022-09-04T14:38:07.443340Z",
"updated_at": "2022-09-04T14:38:07.443372Z",
"structure_string": "In2 Sn4 Br10\n1.0\n7.453832 0.000000 -3.748111\n-1.884714 7.211621 -3.748111\n-0.024062 -0.031158 9.237887\nIn Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 In\n0.750000 0.750000 0.500000 In\n0.329250 0.170750 0.000000 Sn\n0.170750 0.670750 0.000000 Sn\n0.670750 0.829250 0.000000 Sn\n0.829250 0.329250 0.000000 Sn\n0.202697 0.702696 0.720823 Br\n0.481874 0.981874 0.279178 Br\n0.797303 0.297303 0.279177 Br\n0.981874 0.797303 0.279178 Br\n0.297304 0.481874 0.279177 Br\n0.018126 0.202696 0.720823 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.518126 0.018126 0.720823 Br\n0.702697 0.518126 0.720823 Br\n",
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"spacegroup": 140
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{
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"structure_string": "Na1 Zn1\n1.0\n5.092018 -0.000000 -0.000000\n-2.546009 4.409817 -0.000000\n0.000000 -0.000000 2.754874\nNa Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.333334 0.666668 0.000000 Zn\n",
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{
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"created_at": "2022-09-04T14:37:09.630505Z",
"updated_at": "2022-09-04T14:37:09.630532Z",
"structure_string": "Sb2 Cl10\n1.0\n3.684157 -6.381147 0.000000\n3.684157 6.381147 0.000000\n0.000000 0.000000 7.894944\nSb Cl\n2 10\ndirect\n0.666668 0.333333 0.250000 Sb\n0.333333 0.666668 0.750000 Sb\n0.300709 0.150354 0.250000 Cl\n0.150355 0.849646 0.750000 Cl\n0.333333 0.666668 0.052216 Cl\n0.666668 0.333333 0.552216 Cl\n0.666668 0.333333 0.947783 Cl\n0.333333 0.666668 0.447784 Cl\n0.699292 0.849646 0.750000 Cl\n0.849646 0.150355 0.250000 Cl\n0.849646 0.699292 0.250000 Cl\n0.150354 0.300709 0.750000 Cl\n",
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"volume": 371.20680423325996,
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"formula_full": "Sb2 Cl10",
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}
]
}