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{
"id": "jvasp-2100",
"created_at": "2022-09-04T14:36:55.197473Z",
"updated_at": "2022-09-04T14:36:55.197492Z",
"structure_string": "Ba2 S4\n1.0\n4.579470 -0.000000 1.369528\n2.221502 4.672990 0.912923\n-0.000962 0.032631 8.344463\nBa S\n2 4\ndirect\n0.142109 0.250000 0.750000 Ba\n0.857891 0.750000 0.250000 Ba\n0.482936 0.300491 0.022259 S\n0.805686 0.199509 0.477741 S\n0.194314 0.800491 0.522258 S\n0.517064 0.699509 0.977741 S\n",
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{
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"structure_string": "K2 Fe2\n1.0\n0.652470 0.000000 -4.039901\n-3.227681 -4.948825 1.554024\n-3.227681 4.948825 1.554024\nK Fe\n2 2\ndirect\n0.250001 0.159156 0.840844 K\n0.750001 0.840844 0.159156 K\n0.250001 0.539266 0.460734 Fe\n0.750001 0.460734 0.539266 Fe\n",
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{
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"structure_string": "K4 Hg24\n1.0\n5.434751 0.000000 0.000000\n0.000000 10.710299 0.000000\n-0.000000 -0.000000 14.312466\nK Hg\n4 24\ndirect\n0.250000 0.147308 0.825130 K\n0.250000 0.352692 0.325130 K\n0.750000 0.852692 0.174870 K\n0.750000 0.647308 0.674870 K\n0.250000 0.597584 0.493208 Hg\n0.250000 0.902416 -0.006792 Hg\n0.750000 0.006627 0.638467 Hg\n0.750000 0.493373 0.138467 Hg\n0.250000 -0.006627 0.361533 Hg\n0.250000 0.506627 0.861533 Hg\n0.750000 0.282041 0.706262 Hg\n0.750000 0.217959 0.206262 Hg\n0.250000 0.717959 0.293738 Hg\n0.250000 0.782041 0.793738 Hg\n0.750000 0.917132 0.843755 Hg\n0.250000 0.082868 0.156246 Hg\n0.750000 0.097584 0.006792 Hg\n0.250000 0.417132 0.656246 Hg\n0.750000 0.357284 0.917963 Hg\n0.750000 0.142716 0.417963 Hg\n0.250000 0.642717 0.082037 Hg\n0.250000 0.857284 0.582038 Hg\n0.750000 0.654630 0.944079 Hg\n0.750000 0.845370 0.444079 Hg\n0.250000 0.345370 0.055921 Hg\n0.250000 0.154630 0.555921 Hg\n0.750000 0.582868 0.343754 Hg\n0.750000 0.402416 0.506792 Hg\n",
"nsites": 28,
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"density_atomic": 0.03360952053642045,
"volume": 833.0972758048787,
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"formula_full": "K4 Hg24",
"formula_reduced": "KHg6",
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"spacegroup": 62
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{
"id": "jvasp-107191",
"created_at": "2022-09-04T14:38:47.054799Z",
"updated_at": "2022-09-04T14:38:47.054826Z",
"structure_string": "Lu6 Th2\n1.0\n7.007651 -0.000000 0.000000\n-3.503825 6.068804 0.000000\n-0.000000 0.000000 5.596733\nLu Th\n6 2\ndirect\n0.166072 0.332145 0.250000 Lu\n0.667854 0.833927 0.250000 Lu\n0.166072 0.833927 0.250000 Lu\n0.833926 0.667854 0.750000 Lu\n0.332145 0.166073 0.750000 Lu\n0.833927 0.166073 0.750000 Lu\n0.333333 0.666666 0.750000 Th\n0.666666 0.333333 0.250000 Th\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.03361087525121954,
"volume": 238.01819917527223,
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"formula_full": "Lu6 Th2",
"formula_reduced": "Lu3Th",
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{
"id": "jvasp-107691",
"created_at": "2022-09-04T14:36:51.926367Z",
"updated_at": "2022-09-04T14:36:51.926389Z",
"structure_string": "Sr2 Sn6\n1.0\n6.999783 -0.000000 0.000000\n-3.499891 6.061991 0.000000\n0.000000 -0.000000 5.608990\nSr Sn\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666666 0.333333 0.250000 Sr\n0.150247 0.300493 0.250000 Sn\n0.699507 0.849753 0.250000 Sn\n0.150247 0.849753 0.250000 Sn\n0.849753 0.699507 0.750000 Sn\n0.300493 0.150247 0.750000 Sn\n0.849753 0.150247 0.750000 Sn\n",
"nsites": 8,
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"elements": [
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"density": 6.192028256659491,
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"volume": 238.0041499362529,
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{
"id": "jvasp-118798",
"created_at": "2022-09-04T14:38:50.096136Z",
"updated_at": "2022-09-04T14:38:50.096165Z",
"structure_string": "Na1 Se2\n1.0\n5.164131 0.000000 -1.102184\n0.000000 3.463785 0.000000\n-0.784933 0.000000 5.157061\nNa Se\n1 2\ndirect\n0.072114 0.000000 0.419685 Na\n-0.168625 0.000000 -0.161560 Se\n0.312754 0.000000 0.000840 Se\n",
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{
"id": "jvasp-117388",
"created_at": "2022-09-04T14:38:27.174393Z",
"updated_at": "2022-09-04T14:38:27.174420Z",
"structure_string": "Cd3 In2 Se6\n1.0\n6.599060 0.023593 4.767432\n2.450042 6.127433 4.767432\n0.034710 0.023593 8.140934\nCd In Se\n3 2 6\ndirect\n0.163587 0.470578 0.861805 Cd\n0.470578 0.861804 0.163587 Cd\n0.861806 0.163586 0.470578 Cd\n0.667431 0.667429 0.667430 In\n-0.000378 -0.000378 -0.000378 In\n0.059204 0.369030 0.682947 Se\n0.369031 0.682947 0.059204 Se\n0.682948 0.059204 0.369031 Se\n0.872589 0.872587 0.872588 Se\n0.228061 0.228061 0.228061 Se\n0.540132 0.540130 0.540131 Se\n",
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"elements": [
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],
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"volume": 327.2337932188369,
"volume_molar": 17.914981492659724,
"formula_full": "Cd3 In2 Se6",
"formula_reduced": "Cd3(InSe3)2",
"formula_anonymous": "A2B3C6",
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"spacegroup": 146
},
{
"id": "jvasp-111297",
"created_at": "2022-09-04T14:38:49.598453Z",
"updated_at": "2022-09-04T14:38:49.598475Z",
"structure_string": "Sm4 Mg2\n1.0\n7.021448 0.120746 1.805392\n6.024597 3.608261 1.805392\n0.009073 0.002593 7.255624\nSm Mg\n4 2\ndirect\n0.839783 0.839783 0.580086 Sm\n0.160217 0.160217 0.419913 Sm\n0.839789 0.839790 0.080092 Sm\n0.160211 0.160210 0.919907 Sm\n0.499995 0.499994 0.749985 Mg\n0.500006 0.500006 0.250013 Mg\n",
"nsites": 6,
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"volume": 178.4829405430393,
"volume_molar": 17.91415652014823,
"formula_full": "Sm4 Mg2",
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"formula_anonymous": "AB2",
"energy_above_hull": 0.8353493249999999,
"spacegroup": 139
},
{
"id": "jvasp-113554",
"created_at": "2022-09-04T14:38:47.476124Z",
"updated_at": "2022-09-04T14:38:47.476150Z",
"structure_string": "Li1 Ca1 N1\n1.0\n3.493753 0.000000 -0.000000\n-0.000000 3.493753 -0.000000\n-0.000000 -0.000000 7.310789\nLi Ca N\n1 1 1\ndirect\n0.000000 0.000000 0.747304 Li\n0.000000 0.000000 0.278502 Ca\n0.000000 0.000000 -0.005562 N\n",
"nsites": 3,
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"volume": 89.23775706142551,
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"formula_full": "Li1 Ca1 N1",
"formula_reduced": "LiCaN",
"formula_anonymous": "ABC",
"energy_above_hull": 1.8987745566666665,
"spacegroup": 99
},
{
"id": "jvasp-68572",
"created_at": "2022-09-04T14:35:46.779379Z",
"updated_at": "2022-09-04T14:35:46.779413Z",
"structure_string": "Sr2 Be1 Sn1\n1.0\n-2.400620 2.400620 5.161492\n2.400620 -2.400620 5.161492\n2.400620 2.400620 -5.161492\nSr Be Sn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Be\n0.750000 0.250000 0.500000 Sn\n",
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"formula_full": "Sr2 Be1 Sn1",
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"spacegroup": 119
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{
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"created_at": "2022-09-04T14:35:45.606280Z",
"updated_at": "2022-09-04T14:35:45.606289Z",
"structure_string": "Be1 Nb1 Bi4\n1.0\n-0.000000 4.468675 4.468675\n4.468675 0.000000 4.468675\n4.468675 4.468675 0.000000\nBe Nb Bi\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.750001 0.750001 0.750001 Nb\n0.375069 0.874795 0.375069 Bi\n0.874795 0.375069 0.375069 Bi\n0.375069 0.375069 0.874795 Bi\n0.375069 0.375069 0.375069 Bi\n",
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"volume": 178.47044492621012,
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"formula_full": "Be1 Nb1 Bi4",
"formula_reduced": "BeNbBi4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-115711",
"created_at": "2022-09-04T14:38:45.800149Z",
"updated_at": "2022-09-04T14:38:45.800166Z",
"structure_string": "Rb1 Pd1 Br2\n1.0\n3.931067 0.000000 -0.000000\n0.000000 3.931067 0.000000\n-0.000000 -0.000000 7.699035\nRb Pd Br\n1 1 2\ndirect\n0.500001 0.500001 0.589367 Rb\n0.000000 0.000000 0.025964 Pd\n0.000000 0.000000 0.377209 Br\n0.500001 0.500001 0.017461 Br\n",
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}