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{
"id": "jvasp-24951",
"created_at": "2022-09-04T14:38:30.798672Z",
"updated_at": "2022-09-04T14:38:30.798687Z",
"structure_string": "Rb2 Na1 Fe1 F6\n1.0\n5.113146 -0.000000 2.952076\n1.704382 4.820720 2.952076\n0.000000 0.000000 5.904153\nRb Na Fe F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.226228 0.773771 0.773772 F\n0.226228 0.773771 0.226229 F\n0.773772 0.226229 0.773771 F\n0.226229 0.226229 0.773771 F\n0.773772 0.226229 0.226229 F\n0.773772 0.773771 0.226229 F\n",
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{
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"updated_at": "2022-09-04T14:38:48.297167Z",
"structure_string": "Ga3 Au1\n1.0\n3.863139 -0.113987 -3.205355\n-0.923654 3.752826 -3.205355\n0.092079 0.113987 5.018931\nGa Au\n3 1\ndirect\n0.750000 0.250000 0.500001 Ga\n0.250001 0.750001 0.500002 Ga\n0.500001 0.500000 0.000001 Ga\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "jvasp-12887",
"created_at": "2022-09-04T14:38:34.050350Z",
"updated_at": "2022-09-04T14:38:34.050371Z",
"structure_string": "K4 Pt2 I12\n1.0\n7.516536 0.000000 0.000000\n-0.000000 7.516536 -0.000000\n0.000000 -0.000000 11.884024\nK Pt I\n4 2 12\ndirect\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.728355 I\n0.000000 0.000000 0.771644 I\n0.500000 0.500000 0.271644 I\n0.000000 0.000000 0.228355 I\n0.195717 0.303498 0.500000 I\n0.303498 0.804283 0.500000 I\n0.304283 0.803499 0.000000 I\n0.803499 0.695718 0.000000 I\n0.696502 0.195717 0.500000 I\n0.695718 0.196502 0.000000 I\n0.804283 0.696502 0.500000 I\n0.196502 0.304283 0.000000 I\n",
"nsites": 18,
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"elements": [
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"density": 5.11796902053684,
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"volume": 671.4273128721163,
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"formula_full": "K4 Pt2 I12",
"formula_reduced": "K2PtI6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 128
},
{
"id": "jvasp-118972",
"created_at": "2022-09-04T14:38:31.261489Z",
"updated_at": "2022-09-04T14:38:31.261504Z",
"structure_string": "Yb3 Ga9 Pt2\n1.0\n7.800847 0.025777 -2.375024\n-0.827795 4.040302 -7.034581\n-0.002042 -0.025777 8.154382\nYb Ga Pt\n3 9 2\ndirect\n0.500001 0.500000 0.000000 Yb\n0.195841 0.195841 0.000000 Yb\n0.804160 0.804159 0.000001 Yb\n0.643490 0.363157 0.280333 Ga\n0.356511 0.636842 0.719667 Ga\n0.082824 0.363156 0.719667 Ga\n0.917178 0.636843 0.280334 Ga\n0.529034 0.159624 0.369410 Ga\n0.470967 0.840376 0.630590 Ga\n0.790214 0.159624 0.630590 Ga\n0.209787 0.840376 0.369410 Ga\n0.000000 0.499999 0.500000 Ga\n0.190937 -0.000000 0.190937 Pt\n0.809063 -0.000000 0.809063 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ga",
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],
"chemical_system": "Ga-Pt-Yb",
"density": 9.980181614958962,
"density_atomic": 0.05475218355277299,
"volume": 255.69756476481115,
"volume_molar": 10.998905192877922,
"formula_full": "Yb3 Ga9 Pt2",
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"formula_anonymous": "A2B3C9",
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"spacegroup": 71
},
{
"id": "jvasp-58946",
"created_at": "2022-09-04T14:38:34.475738Z",
"updated_at": "2022-09-04T14:38:34.475748Z",
"structure_string": "Na6 Y2 Br12\n1.0\n0.000000 7.092632 -0.016140\n7.681112 0.000000 0.000000\n0.000000 -6.959507 -10.664495\nNa Y Br\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.706042 0.595487 0.744009 Na\n0.293957 0.095487 0.755991 Na\n0.499999 0.000000 0.500000 Na\n0.706042 0.904513 0.244009 Na\n0.293957 0.404513 0.255991 Na\n-0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.092276 0.442235 0.741864 Br\n0.907722 0.942235 0.758136 Br\n0.907723 0.557765 0.258136 Br\n0.092277 0.057765 0.241864 Br\n0.757855 0.188400 0.422974 Br\n0.393155 0.178314 0.071236 Br\n0.242144 0.811600 0.577026 Br\n0.757854 0.311600 0.922973 Br\n0.606844 0.821686 0.928764 Br\n0.606845 0.678314 0.428764 Br\n0.242145 0.688400 0.077026 Br\n0.393154 0.321686 0.571236 Br\n",
"nsites": 20,
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"elements": [
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"Y",
"Br"
],
"chemical_system": "Br-Na-Y",
"density": 3.63752642853573,
"density_atomic": 0.0343727053597206,
"volume": 581.8570226199552,
"volume_molar": 17.52012446205937,
"formula_full": "Na6 Y2 Br12",
"formula_reduced": "Na3YBr6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-116561",
"created_at": "2022-09-04T14:38:43.894452Z",
"updated_at": "2022-09-04T14:38:43.894474Z",
"structure_string": "Ce6 Mg23 Sn1\n1.0\n8.859053 0.000000 5.114777\n2.953018 8.352395 5.114777\n-0.000000 -0.000000 10.229553\nCe Mg Sn\n6 23 1\ndirect\n0.781293 0.781293 0.218707 Ce\n0.218707 0.781293 0.218707 Ce\n0.781293 0.218707 0.218707 Ce\n0.218707 0.218707 0.781293 Ce\n0.781293 0.218707 0.781293 Ce\n0.218707 0.781293 0.781293 Ce\n0.376939 0.869181 0.376939 Mg\n0.869181 0.376940 0.376940 Mg\n0.376939 0.376940 0.376939 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.376939 0.376940 0.869181 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.623060 0.623061 0.623061 Mg\n0.623060 0.623061 0.130820 Mg\n0.623060 0.130819 0.623061 Mg\n0.500000 0.500000 0.500000 Mg\n0.166481 0.166481 0.166481 Mg\n0.500555 0.166481 0.166482 Mg\n0.166481 0.500555 0.166481 Mg\n0.166481 0.166481 0.500555 Mg\n0.833518 0.833519 0.833519 Mg\n0.499445 0.833519 0.833519 Mg\n0.833518 0.499445 0.833519 Mg\n0.833518 0.833519 0.499445 Mg\n0.130819 0.623061 0.623060 Mg\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 30,
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"elements": [
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"Mg",
"Sn"
],
"chemical_system": "Ce-Mg-Sn",
"density": 3.3310896229532965,
"density_atomic": 0.039633851087147405,
"volume": 756.928715658633,
"volume_molar": 15.194437569941014,
"formula_full": "Ce6 Mg23 Sn1",
"formula_reduced": "Ce6Mg23Sn",
"formula_anonymous": "AB6C23",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-105153",
"created_at": "2022-09-04T14:38:48.124352Z",
"updated_at": "2022-09-04T14:38:48.124381Z",
"structure_string": "Cs1 Ca3\n1.0\n5.648419 -0.000000 3.261116\n1.882806 5.325380 3.261116\n-0.000000 -0.000000 6.522232\nCs Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Ca\n0.750001 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.142570800182131,
"density_atomic": 0.020388545293238157,
"volume": 196.18859229386004,
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"formula_full": "Cs1 Ca3",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-118944",
"created_at": "2022-09-04T14:38:30.763063Z",
"updated_at": "2022-09-04T14:38:30.763099Z",
"structure_string": "Rb2 Te1 Au1\n1.0\n4.542214 -3.258664 -0.837140\n4.542214 3.258664 -0.837140\n-3.689882 0.000000 5.372237\nRb Te Au\n2 1 1\ndirect\n0.249995 0.249995 0.750003 Rb\n0.750005 0.750005 0.249998 Rb\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"Te",
"Au"
],
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"density": 5.923555814048271,
"density_atomic": 0.028797037959478824,
"volume": 138.9031748900189,
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"formula_full": "Rb2 Te1 Au1",
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"spacegroup": 139
},
{
"id": "jvasp-19750",
"created_at": "2022-09-04T14:38:31.748169Z",
"updated_at": "2022-09-04T14:38:31.748193Z",
"structure_string": "Dy1 Mg3\n1.0\n4.457706 -0.000000 2.573658\n1.485902 4.202765 2.573658\n-0.000000 -0.000000 5.147315\nDy Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750001 0.749999 0.750001 Mg\n0.500000 0.499999 0.500001 Mg\n0.250000 0.250000 0.250000 Mg\n",
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"density_atomic": 0.04147942390047739,
"volume": 96.43335475433071,
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"spacegroup": 225
},
{
"id": "jvasp-9483",
"created_at": "2022-09-04T14:38:31.776245Z",
"updated_at": "2022-09-04T14:38:31.776272Z",
"structure_string": "Mg2 Cu2 F8\n1.0\n-4.919398 0.000294 -0.171770\n-0.000341 -5.550172 -0.000304\n2.623234 2.774115 5.100691\nMg Cu F\n2 2 8\ndirect\n0.751501 0.816420 0.500559 Mg\n0.251476 0.189046 0.500537 Mg\n0.001491 0.502810 0.000498 Cu\n0.501479 0.002820 0.000576 Cu\n0.594152 0.515394 0.768639 F\n0.965647 0.792423 0.290354 F\n0.408774 0.490115 0.232421 F\n0.465733 0.003002 0.290444 F\n0.037328 0.213061 0.710736 F\n0.094202 0.758219 0.768773 F\n0.537286 0.002508 0.710703 F\n0.908762 0.247423 0.232495 F\n",
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],
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},
{
"id": "jvasp-110722",
"created_at": "2022-09-04T14:38:37.811556Z",
"updated_at": "2022-09-04T14:38:37.811571Z",
"structure_string": "Rb2 Y1 Hg1 Cl6\n1.0\n6.719801 -0.000000 3.879679\n2.239934 6.335489 3.879679\n-0.000000 -0.000000 7.759358\nRb Y Hg Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.761888 0.238112 0.238112 Cl\n0.238112 0.238112 0.761888 Cl\n0.238112 0.761888 0.761889 Cl\n0.238112 0.761888 0.238112 Cl\n0.761888 0.238112 0.761888 Cl\n0.761887 0.761888 0.238113 Cl\n",
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"formula_full": "Rb2 Y1 Hg1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-12533",
"created_at": "2022-09-04T14:38:34.991197Z",
"updated_at": "2022-09-04T14:38:34.991221Z",
"structure_string": "Rb2 Ni2 Cl6\n1.0\n3.448746 -5.973404 -0.000000\n3.448746 5.973404 -0.000000\n-0.000000 0.000000 5.868609\nRb Ni Cl\n2 2 6\ndirect\n0.666667 0.333334 0.250000 Rb\n0.333334 0.666667 0.750000 Rb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.840364 0.680726 0.750000 Cl\n0.159638 0.840363 0.250000 Cl\n0.680726 0.840364 0.250000 Cl\n0.319275 0.159638 0.750000 Cl\n0.159638 0.319275 0.250000 Cl\n0.840363 0.159638 0.750000 Cl\n",
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"volume": 241.79553070198102,
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"formula_full": "Rb2 Ni2 Cl6",
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"formula_anonymous": "ABC3",
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"spacegroup": 194
}
]
}