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{
"id": "jvasp-118681",
"created_at": "2022-09-04T14:38:51.306497Z",
"updated_at": "2022-09-04T14:38:51.306517Z",
"structure_string": "Mg2 Cl2\n1.0\n3.392004 -0.565161 -0.415341\n-0.717355 -5.204728 1.221021\n-0.391445 1.589576 -5.364815\nMg Cl\n2 2\ndirect\n0.196184 0.891351 0.009377 Mg\n0.696037 0.639005 0.505954 Mg\n0.196092 0.446004 0.119189 Cl\n0.696088 0.084438 0.396033 Cl\n",
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{
"id": "jvasp-111223",
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"updated_at": "2022-09-04T14:38:51.308569Z",
"structure_string": "Na3 Sb1 Br6\n1.0\n6.844539 -0.000000 3.951696\n2.281513 6.453093 3.951696\n-0.000000 -0.000000 7.903393\nNa Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.750686 0.249314 0.249315 Br\n0.249314 0.249314 0.750686 Br\n0.249314 0.750685 0.750686 Br\n0.249314 0.750685 0.249315 Br\n0.750686 0.249314 0.750686 Br\n0.750686 0.750685 0.249315 Br\n",
"nsites": 10,
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"volume": 349.08059254178744,
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{
"id": "jvasp-120190",
"created_at": "2022-09-04T14:38:52.359435Z",
"updated_at": "2022-09-04T14:38:52.359449Z",
"structure_string": "Sr1 Zn1 F1\n1.0\n4.166366 -0.112073 0.000000\n0.161750 5.910687 0.000000\n0.000000 0.000000 3.834845\nSr Zn F\n1 1 1\ndirect\n0.420094 -0.011687 0.000000 Sr\n-0.080277 0.422867 0.000000 Zn\n-0.079769 -0.188047 0.000000 F\n",
"nsites": 3,
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"elements": [
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"density": 3.022622838675794,
"density_atomic": 0.03174376849255408,
"volume": 94.50673762013133,
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"formula_full": "Sr1 Zn1 F1",
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},
{
"id": "jvasp-117624",
"created_at": "2022-09-04T14:38:51.897868Z",
"updated_at": "2022-09-04T14:38:51.897896Z",
"structure_string": "Ba1 Se1\n1.0\n4.470795 -1.111017 0.912268\n1.195169 -4.480962 0.739867\n-1.229324 1.415219 -4.305892\nBa Se\n1 1\ndirect\n0.921710 0.745823 0.047399 Ba\n0.421732 0.245857 0.547365 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Ba-Se",
"density": 4.893669673754848,
"density_atomic": 0.02725116869574159,
"volume": 73.39134781080162,
"volume_molar": 22.098651354138262,
"formula_full": "Ba1 Se1",
"formula_reduced": "BaSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-120964",
"created_at": "2022-09-04T14:38:51.273732Z",
"updated_at": "2022-09-04T14:38:51.273760Z",
"structure_string": "Li1 Ga1 Cl1\n1.0\n3.387739 -0.000000 0.000000\n0.000000 3.387739 0.000000\n0.000000 -0.000000 6.964625\nLi Ga Cl\n1 1 1\ndirect\n0.000000 0.000000 -0.104681 Li\n0.000000 0.000000 0.541338 Ga\n0.000000 0.000000 0.204619 Cl\n",
"nsites": 3,
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"elements": [
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"Ga",
"Cl"
],
"chemical_system": "Cl-Ga-Li",
"density": 2.3291794027050075,
"density_atomic": 0.037532166102989525,
"volume": 79.93143779039822,
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"formula_full": "Li1 Ga1 Cl1",
"formula_reduced": "LiGaCl",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-117185",
"created_at": "2022-09-04T14:38:51.357762Z",
"updated_at": "2022-09-04T14:38:51.357773Z",
"structure_string": "Nd2 In4 Cu18\n1.0\n8.487905 -0.000000 0.000000\n0.000000 8.487905 0.000000\n-0.000000 -0.000000 5.010635\nNd In Cu\n2 4 18\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 -0.000000 Nd\n0.124123 0.624123 -0.000000 In\n0.875876 0.375877 -0.000000 In\n0.624123 0.875876 -0.000000 In\n0.375877 0.124123 -0.000000 In\n0.676056 0.176056 0.752971 Cu\n0.176056 0.323943 0.752971 Cu\n0.176056 0.323943 0.247028 Cu\n0.323943 0.823943 0.247028 Cu\n0.323943 0.823943 0.752971 Cu\n0.676056 0.176056 0.247028 Cu\n0.435831 0.295270 0.500000 Cu\n0.564169 0.704729 0.500000 Cu\n0.704729 0.435831 0.500000 Cu\n0.935830 0.204730 0.500000 Cu\n0.823943 0.676056 0.752971 Cu\n0.064169 0.795270 0.500000 Cu\n0.795270 0.935830 0.500000 Cu\n0.204730 0.064169 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.295270 0.564169 0.500000 Cu\n0.823943 0.676056 0.247028 Cu\n",
"nsites": 24,
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"elements": [
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"In",
"Cu"
],
"chemical_system": "Cu-In-Nd",
"density": 8.701235867666307,
"density_atomic": 0.06648404790798261,
"volume": 360.9888500353837,
"volume_molar": 9.058023615431715,
"formula_full": "Nd2 In4 Cu18",
"formula_reduced": "NdIn2Cu9",
"formula_anonymous": "AB2C9",
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"spacegroup": 127
},
{
"id": "jvasp-117600",
"created_at": "2022-09-04T14:38:51.468824Z",
"updated_at": "2022-09-04T14:38:51.468847Z",
"structure_string": "Ba1 Mg1 Se1\n1.0\n5.635074 0.000000 0.000000\n-2.817537 4.880117 0.000000\n-0.000000 0.000000 4.119259\nBa Mg Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666668 0.000000 Mg\n0.666667 0.333334 0.000000 Se\n",
"nsites": 3,
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"elements": [
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"Mg",
"Se"
],
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"density": 3.5268039842208156,
"density_atomic": 0.026483312038529484,
"volume": 113.27888277853704,
"volume_molar": 22.73937924092967,
"formula_full": "Ba1 Mg1 Se1",
"formula_reduced": "BaMgSe",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-69114",
"created_at": "2022-09-04T14:36:14.291596Z",
"updated_at": "2022-09-04T14:36:14.291622Z",
"structure_string": "Ba2 Cd1 Te1\n1.0\n0.000000 4.211088 4.211088\n4.211088 0.000000 4.211088\n4.211088 4.211088 0.000000\nBa Cd Te\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Te\n",
"nsites": 4,
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"elements": [
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"Cd",
"Te"
],
"chemical_system": "Ba-Cd-Te",
"density": 5.722170387206138,
"density_atomic": 0.026782249064045627,
"volume": 149.35265482874928,
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"formula_full": "Ba2 Cd1 Te1",
"formula_reduced": "Ba2CdTe",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-100189",
"created_at": "2022-09-04T14:36:36.191970Z",
"updated_at": "2022-09-04T14:36:36.191998Z",
"structure_string": "K1 Yb3\n1.0\n5.471785 0.000000 3.159136\n1.823928 5.158849 3.159136\n0.000000 0.000000 6.318274\nYb K\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.749999 0.750000 0.750001 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 K\n",
"nsites": 4,
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"elements": [
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"K"
],
"chemical_system": "K-Yb",
"density": 5.197241178888644,
"density_atomic": 0.02242743955456269,
"volume": 178.35294975463353,
"volume_molar": 26.851664209590265,
"formula_full": "K1 Yb3",
"formula_reduced": "KYb3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-99477",
"created_at": "2022-09-04T14:36:11.413329Z",
"updated_at": "2022-09-04T14:36:11.413360Z",
"structure_string": "K2 Pr1 Cu1 I6\n1.0\n7.264758 -0.000000 4.194310\n2.421586 6.849279 4.194310\n-0.000000 -0.000000 8.388620\nK Pr Cu I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.760810 0.239191 0.239191 I\n0.239191 0.239191 0.760809 I\n0.239191 0.760809 0.760809 I\n0.239191 0.760809 0.239191 I\n0.760810 0.239191 0.760809 I\n0.760810 0.760809 0.239190 I\n",
"nsites": 10,
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"elements": [
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"I"
],
"chemical_system": "Cu-I-K-Pr",
"density": 4.15360434166576,
"density_atomic": 0.02395760881474248,
"volume": 417.4039269664688,
"volume_molar": 25.13665201968835,
"formula_full": "K2 Pr1 Cu1 I6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-90519",
"created_at": "2022-09-04T14:36:11.405014Z",
"updated_at": "2022-09-04T14:36:11.405047Z",
"structure_string": "Ba2 Sr1 I6\n1.0\n9.162233 0.000032 0.000000\n-4.581088 7.934677 0.000000\n0.000000 0.000000 4.968580\nBa Sr I\n2 1 6\ndirect\n0.333333 0.666678 0.500000 Ba\n0.666666 0.333344 0.500000 Ba\n0.000000 0.000011 0.000000 Sr\n0.000000 0.593605 0.000000 I\n0.000000 0.250220 0.500000 I\n0.406407 0.406419 0.000000 I\n0.250208 0.000010 0.500000 I\n0.749792 0.749802 0.500000 I\n0.593593 0.000012 0.000000 I\n",
"nsites": 9,
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"formula_full": "Ba2 Sr1 I6",
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"spacegroup": 189
},
{
"id": "jvasp-18473",
"created_at": "2022-09-04T14:36:37.006551Z",
"updated_at": "2022-09-04T14:36:37.006566Z",
"structure_string": "Tb2 Br2\n1.0\n3.771713 0.023202 9.292370\n1.832836 3.296523 9.292370\n0.039170 0.023202 10.028580\nTb Br\n2 2\ndirect\n0.880526 0.880523 0.880525 Tb\n0.119475 0.119475 0.119475 Tb\n0.612690 0.612688 0.612690 Br\n0.387311 0.387310 0.387311 Br\n",
"nsites": 4,
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}
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}