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{
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{
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{
"id": "jvasp-21045",
"created_at": "2022-09-04T14:38:34.370810Z",
"updated_at": "2022-09-04T14:38:34.370834Z",
"structure_string": "Zn8 Se8 O24\n1.0\n6.261640 -0.000000 0.000000\n-0.000000 7.175826 0.000000\n0.000000 0.000000 12.139121\nZn Se O\n8 8 24\ndirect\n0.863043 0.393070 0.595069 Zn\n0.363043 0.606931 0.904931 Zn\n0.636957 0.893070 0.404931 Zn\n0.136957 0.106931 0.095069 Zn\n0.136957 0.606931 0.404931 Zn\n0.636957 0.393070 0.095069 Zn\n0.363043 0.106931 0.595069 Zn\n0.863043 0.893070 0.904931 Zn\n0.888778 0.450176 0.855554 Se\n0.388778 0.549825 0.644446 Se\n0.111222 0.049824 0.355554 Se\n0.611222 0.950176 0.144446 Se\n0.611222 0.450176 0.355554 Se\n0.388778 0.049824 0.855554 Se\n0.888778 0.950176 0.644446 Se\n0.111222 0.549825 0.144446 Se\n0.345673 0.539064 0.067602 O\n0.703419 0.038157 0.267348 O\n0.203419 0.961844 0.232652 O\n0.203419 0.461844 0.267348 O\n0.703419 0.538157 0.232652 O\n0.296581 0.961844 0.732652 O\n0.796581 0.038157 0.767348 O\n0.654327 0.960937 0.567602 O\n0.154327 0.039064 0.932398 O\n0.845673 0.460937 0.432398 O\n0.345673 0.039064 0.432398 O\n0.982922 0.849562 0.408533 O\n0.154327 0.539064 0.567602 O\n0.654327 0.460937 0.932398 O\n0.017078 0.150438 0.591467 O\n0.517078 0.849562 0.908533 O\n0.482922 0.650439 0.408533 O\n0.982922 0.349562 0.091467 O\n0.296581 0.461844 0.767348 O\n0.482922 0.150438 0.091467 O\n0.517078 0.349562 0.591467 O\n0.017078 0.650439 0.908533 O\n0.845673 0.960937 0.067602 O\n0.796581 0.538157 0.732652 O\n",
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{
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"created_at": "2022-09-04T14:37:52.510198Z",
"updated_at": "2022-09-04T14:37:52.510224Z",
"structure_string": "Rb6 Ac2\n1.0\n4.566127 -7.908763 -0.000000\n4.566127 7.908763 -0.000000\n0.000000 -0.000000 7.553980\nRb Ac\n6 2\ndirect\n0.659822 0.829911 0.250000 Rb\n0.170090 0.829911 0.250000 Rb\n0.170089 0.340179 0.250000 Rb\n0.340179 0.170089 0.750000 Rb\n0.829911 0.170090 0.750000 Rb\n0.829911 0.659822 0.750000 Rb\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n",
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{
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"created_at": "2022-09-04T14:38:26.551299Z",
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"structure_string": "Ba1 As2 Xe5 F22\n1.0\n8.230018 -0.019500 5.293248\n3.436855 7.399439 3.683822\n0.071878 -0.111253 8.977070\nBa As Xe F\n1 2 5 22\ndirect\n0.000000 0.000000 0.000000 Ba\n-0.000000 0.500000 0.000000 As\n0.500000 0.000000 0.500000 As\n0.000000 0.000000 0.500000 Xe\n0.500000 0.500000 0.000000 Xe\n0.500000 0.000000 0.000000 Xe\n-0.000000 0.500000 0.500000 Xe\n0.500000 0.500000 0.500000 Xe\n0.350012 0.649988 0.350012 F\n0.649988 0.350012 0.649988 F\n0.952556 0.403163 0.228715 F\n0.047444 0.596837 0.771285 F\n0.771285 0.584435 0.047445 F\n0.228715 0.415566 0.952555 F\n0.596837 0.047445 0.584435 F\n0.692564 0.307436 0.097366 F\n0.403163 0.952556 0.415565 F\n0.307436 0.692565 0.902634 F\n0.938525 0.294920 0.705080 F\n0.902634 0.097366 0.307436 F\n0.061475 0.705080 0.294920 F\n0.415565 0.228715 0.403163 F\n0.705080 0.061475 0.938525 F\n0.294919 0.938525 0.061475 F\n0.702110 0.949262 0.297890 F\n0.297890 0.050739 0.702110 F\n0.949261 0.702111 0.050738 F\n0.050738 0.297890 0.949261 F\n0.097365 0.902635 0.692564 F\n0.584435 0.771285 0.596837 F\n",
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"created_at": "2022-09-04T14:36:46.581080Z",
"updated_at": "2022-09-04T14:36:46.581092Z",
"structure_string": "Cd5 I10\n1.0\n4.285450 -0.000000 -0.000000\n-2.142724 3.711308 -0.000000\n-0.000000 0.000000 34.372085\nCd I\n5 10\ndirect\n0.666667 0.333333 0.050043 Cd\n0.333334 0.666667 0.850011 Cd\n0.333334 0.666667 0.449975 Cd\n0.333334 0.666667 0.650037 Cd\n0.333334 0.666667 0.249978 Cd\n0.000000 -0.000000 0.199505 I\n0.666667 0.333333 0.900449 I\n0.333334 0.666667 0.100465 I\n0.666667 0.333333 0.300410 I\n-0.000000 0.000000 -0.000430 I\n0.666667 0.333333 0.500425 I\n0.666667 0.333333 0.700480 I\n0.000000 -0.000000 0.399514 I\n0.000000 -0.000000 0.599581 I\n0.000000 -0.000000 0.799556 I\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.562010209097735,
"density_atomic": 0.027438600202369223,
"volume": 546.675117876633,
"volume_molar": 21.947696732284506,
"formula_full": "Cd5 I10",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.666666666666483e-05,
"spacegroup": 156
},
{
"id": "jvasp-29627",
"created_at": "2022-09-04T14:37:58.319439Z",
"updated_at": "2022-09-04T14:37:58.319468Z",
"structure_string": "Cd5 I10\n1.0\n4.285241 0.000000 -0.000000\n-2.142621 3.711129 -0.000000\n-0.000000 -0.000000 34.380415\nCd I\n5 10\ndirect\n0.666667 0.333333 0.449991 Cd\n0.000000 0.000000 0.649995 Cd\n0.666667 0.333333 0.050001 Cd\n0.000000 0.000000 0.849949 Cd\n0.000000 0.000000 0.249974 Cd\n0.666667 0.333333 0.199559 I\n0.333333 0.666667 0.300453 I\n0.666667 0.333333 0.799529 I\n0.333333 0.666667 0.700454 I\n0.333333 0.666667 0.100473 I\n0.666667 0.333333 0.599568 I\n-0.000000 -0.000000 -0.000414 I\n0.333333 0.666667 0.900426 I\n0.000000 0.000000 0.399579 I\n0.333333 0.666667 0.500465 I\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.561202021738816,
"density_atomic": 0.02743461323920369,
"volume": 546.7545639960108,
"volume_molar": 21.950886303709368,
"formula_full": "Cd5 I10",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.000000000002e-05,
"spacegroup": 156
}
]
}