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{
"id": "jvasp-66230",
"created_at": "2022-09-04T14:36:11.680273Z",
"updated_at": "2022-09-04T14:36:11.680302Z",
"structure_string": "Ba1 Mg1 Zn1\n1.0\n0.000000 3.908846 3.908846\n3.908846 0.000000 3.908846\n3.908846 3.908846 0.000000\nBa Mg Zn\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.500001 Zn\n",
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{
"id": "jvasp-89073",
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"structure_string": "Yb4 In2 Ge4\n1.0\n4.345117 -0.000000 0.000000\n0.000000 7.313137 -0.000000\n0.000000 -0.000000 7.313137\nYb In Ge\n4 2 4\ndirect\n0.500000 0.826692 0.326692 Yb\n0.500000 0.673309 0.826692 Yb\n0.500000 0.326692 0.173309 Yb\n0.500000 0.173309 0.673309 Yb\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.622683 0.122683 Ge\n0.000000 0.877317 0.622683 Ge\n0.000000 0.122683 0.377317 Ge\n0.000000 0.377317 0.877317 Ge\n",
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"formula_full": "Yb4 In2 Ge4",
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{
"id": "jvasp-99374",
"created_at": "2022-09-04T14:36:04.767654Z",
"updated_at": "2022-09-04T14:36:04.767674Z",
"structure_string": "Ho2 Zn1 Hg1\n1.0\n4.426640 -0.000000 2.555722\n1.475547 4.173477 2.555722\n-0.000000 -0.000000 5.111444\nHo Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.249999 Ho\n0.750000 0.750001 0.749998 Ho\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.499999 Hg\n",
"nsites": 4,
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"elements": [
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"volume": 94.431271110849,
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"formula_full": "Ho2 Zn1 Hg1",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-64209",
"created_at": "2022-09-04T14:36:04.979338Z",
"updated_at": "2022-09-04T14:36:04.979358Z",
"structure_string": "Ba4 Mg1 Se1\n1.0\n-0.000000 5.067230 5.067230\n5.067230 -0.000000 5.067230\n5.067230 5.067230 0.000000\nBa Mg Se\n4 1 1\ndirect\n0.120989 0.626337 0.626337 Ba\n0.626337 0.626337 0.626337 Ba\n0.626337 0.120989 0.626337 Ba\n0.626337 0.626337 0.120989 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.164245749652435,
"density_atomic": 0.023057350585119204,
"volume": 260.2207039291102,
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"formula_full": "Ba4 Mg1 Se1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-91877",
"created_at": "2022-09-04T14:35:57.488990Z",
"updated_at": "2022-09-04T14:35:57.489009Z",
"structure_string": "Ca1 Mg7\n1.0\n6.650862 -0.000000 -0.000000\n-3.325432 5.759815 -0.000000\n-0.000000 0.000000 5.215014\nCa Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Ca\n0.173510 0.836755 0.250000 Mg\n0.663246 0.326491 0.250000 Mg\n0.663246 0.836755 0.250000 Mg\n0.337817 0.162183 0.749999 Mg\n0.337817 0.675635 0.749999 Mg\n0.824365 0.162183 0.749999 Mg\n0.833333 0.666668 0.749999 Mg\n",
"nsites": 8,
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"elements": [
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"density": 1.747296945931541,
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"volume": 199.77537282369988,
"volume_molar": 15.038442694072494,
"formula_full": "Ca1 Mg7",
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"formula_anonymous": "AB7",
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"spacegroup": 187
},
{
"id": "jvasp-64699",
"created_at": "2022-09-04T14:36:07.310453Z",
"updated_at": "2022-09-04T14:36:07.310481Z",
"structure_string": "Ba4 Ga1 Br1\n1.0\n0.000000 5.054454 5.054454\n5.054454 0.000000 5.054454\n5.054454 5.054454 -0.000000\nBa Ga Br\n4 1 1\ndirect\n0.124169 0.625277 0.625277 Ba\n0.625277 0.625277 0.625277 Ba\n0.625277 0.124169 0.625277 Ba\n0.625277 0.625277 0.124169 Ba\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
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"elements": [
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"density": 4.494000799308091,
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"volume": 258.25738008163273,
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"formula_full": "Ba4 Ga1 Br1",
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"spacegroup": 216
},
{
"id": "jvasp-65197",
"created_at": "2022-09-04T14:36:01.850329Z",
"updated_at": "2022-09-04T14:36:01.850355Z",
"structure_string": "Be1 Cd4 Se1\n1.0\n0.000000 4.075154 4.075154\n4.075154 -0.000000 4.075154\n4.075154 4.075154 -0.000000\nBe Cd Se\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.123764 0.625412 0.625412 Cd\n0.625412 0.625412 0.625412 Cd\n0.625412 0.123764 0.625412 Cd\n0.625412 0.625412 0.123764 Cd\n0.250000 0.250000 0.250000 Se\n",
"nsites": 6,
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"elements": [
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"Cd",
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],
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"density": 6.5956766742706545,
"density_atomic": 0.04432912700566699,
"volume": 135.35118792736355,
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"formula_full": "Be1 Cd4 Se1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-91957",
"created_at": "2022-09-04T14:36:06.757297Z",
"updated_at": "2022-09-04T14:36:06.757331Z",
"structure_string": "Mg6 Sn1 B1\n1.0\n6.901114 -0.548733 0.000000\n-3.925774 5.702175 0.000000\n0.000000 0.000000 4.601954\nMg Sn B\n6 1 1\ndirect\n0.170711 0.874088 0.250000 Mg\n0.625911 0.329289 0.250000 Mg\n0.678503 0.821496 0.250000 Mg\n0.319733 0.685645 0.749999 Mg\n0.814355 0.180267 0.749999 Mg\n0.825196 0.674803 0.749999 Mg\n0.147174 0.352826 0.250000 Sn\n0.418418 0.081582 0.749999 B\n",
"nsites": 8,
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"density": 2.6710604882526896,
"density_atomic": 0.046734538082057686,
"volume": 171.179609948287,
"volume_molar": 12.885846329381009,
"formula_full": "Mg6 Sn1 B1",
"formula_reduced": "Mg6SnB",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-65605",
"created_at": "2022-09-04T14:36:04.774798Z",
"updated_at": "2022-09-04T14:36:04.774817Z",
"structure_string": "Ba1 Sr2 Te1\n1.0\n4.172251 0.000000 -0.000000\n0.000000 4.172251 0.000000\n0.000000 0.000000 10.707400\nBa Sr Te\n1 2 1\ndirect\n0.500000 0.500000 0.683953 Ba\n0.000000 0.000000 0.012515 Sr\n0.500000 0.500000 0.316391 Sr\n0.000000 0.000000 0.487142 Te\n",
"nsites": 4,
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],
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"density": 3.9214049730066214,
"density_atomic": 0.021460266428488098,
"volume": 186.3909757751225,
"volume_molar": 28.06181731278845,
"formula_full": "Ba1 Sr2 Te1",
"formula_reduced": "BaSr2Te",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 99
},
{
"id": "jvasp-91697",
"created_at": "2022-09-04T14:36:01.856881Z",
"updated_at": "2022-09-04T14:36:01.856908Z",
"structure_string": "Ba2 Zn2 As2 F2\n1.0\n4.277216 0.000000 -0.000000\n-0.000000 4.277216 -0.000000\n0.000000 -0.000000 9.549576\nBa Zn As F\n2 2 2 2\ndirect\n0.750001 0.750001 0.835505 Ba\n0.250000 0.250000 0.164495 Ba\n0.250000 0.750001 0.500000 Zn\n0.750001 0.250000 0.500000 Zn\n0.750001 0.750001 0.341983 As\n0.250000 0.250000 0.658018 As\n0.250000 0.750001 0.000000 F\n0.750001 0.250000 0.000000 F\n",
"nsites": 8,
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],
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"density": 5.6393075398627435,
"density_atomic": 0.04579135893342858,
"volume": 174.70545068623952,
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"formula_full": "Ba2 Zn2 As2 F2",
"formula_reduced": "BaZnAsF",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 129
},
{
"id": "jvasp-65773",
"created_at": "2022-09-04T14:36:06.783416Z",
"updated_at": "2022-09-04T14:36:06.783430Z",
"structure_string": "Ba1 Ga2 Br1\n1.0\n4.234083 0.000000 -0.000000\n-0.000000 4.234083 0.000000\n-0.000000 -0.000000 6.818378\nBa Ga Br\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.686117 Ga\n0.000000 0.000000 0.313883 Ga\n0.500000 0.500000 0.500000 Br\n",
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"volume": 122.23619102480684,
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-97368",
"created_at": "2022-09-04T14:35:57.703804Z",
"updated_at": "2022-09-04T14:35:57.703820Z",
"structure_string": "Pb8 I2 F14\n1.0\n6.045216 0.000000 0.000000\n0.000000 5.946629 -1.439267\n0.000000 -0.042077 12.830645\nPb I F\n8 2 14\ndirect\n0.750000 0.058763 0.117526 Pb\n0.750000 0.653683 0.307366 Pb\n0.250000 0.346317 0.692634 Pb\n0.750000 0.452365 0.904732 Pb\n0.250000 0.547634 0.095269 Pb\n0.750000 0.824578 0.649156 Pb\n0.250000 0.175422 0.350844 Pb\n0.250000 0.941237 0.882474 Pb\n0.750000 0.249784 0.499568 I\n0.250000 0.750216 0.500432 I\n0.500000 0.775000 -0.000000 F\n0.000000 0.225000 -0.000000 F\n0.520335 0.112157 0.757030 F\n0.000000 0.775000 -0.000000 F\n0.500000 0.225000 -0.000000 F\n0.020334 0.355128 0.242971 F\n0.520335 0.644872 0.757030 F\n0.979666 0.112157 0.757030 F\n0.479666 0.887843 0.242970 F\n0.979666 0.644872 0.757030 F\n0.479666 0.355128 0.242971 F\n0.020334 0.887843 0.242970 F\n0.750000 0.561765 0.123530 F\n0.250000 0.438235 0.876470 F\n",
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}