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{
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"updated_at": "2022-09-04T14:38:14.436245Z",
"structure_string": "Na3 Nd5 Cl18\n1.0\n3.774314 -6.537300 -0.000000\n3.774310 6.537302 -0.000000\n0.000000 -0.000000 12.685118\nNa Nd Cl\n3 5 18\ndirect\n0.666667 0.333333 0.500000 Na\n0.000000 0.000000 0.273271 Na\n0.000000 0.000000 0.726729 Na\n0.666667 0.333333 0.831277 Nd\n0.666667 0.333333 0.168724 Nd\n0.333333 0.666667 0.000000 Nd\n0.333333 0.666667 0.340526 Nd\n0.333333 0.666667 0.659474 Nd\n0.614093 0.700892 0.835740 Cl\n0.290829 0.905631 0.500000 Cl\n0.299107 0.913201 0.164260 Cl\n0.299107 0.913201 0.835740 Cl\n0.919062 0.612308 0.673173 Cl\n0.919062 0.612308 0.326827 Cl\n0.914727 0.609641 0.000000 Cl\n0.094368 0.385198 0.500000 Cl\n0.693246 0.080937 0.326827 Cl\n0.086799 0.385906 0.835740 Cl\n0.693246 0.080937 0.673173 Cl\n0.614093 0.700892 0.164260 Cl\n0.694915 0.085273 0.000000 Cl\n0.387691 0.306753 0.673173 Cl\n0.387691 0.306753 0.326827 Cl\n0.390359 0.305084 0.000000 Cl\n0.086799 0.385906 0.164260 Cl\n0.614802 0.709171 0.500000 Cl\n",
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{
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"structure_string": "Ba1 Br1 Cl1\n1.0\n7.780118 -0.000000 -0.000000\n0.000000 7.780118 -0.000000\n-0.000000 -0.000000 10.344961\nBa Br Cl\n1 1 1\ndirect\n0.000000 0.000000 0.254185 Ba\n0.000000 0.000000 0.539083 Br\n0.000000 0.000000 -0.014172 Cl\n",
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{
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{
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"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n6.741793 0.000000 0.000000\n0.000000 9.348771 -3.502765\n0.000000 -0.885218 10.268317\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.019589 0.544388 0.751274 Na\n0.480411 0.544388 0.251274 Na\n0.980411 0.455612 0.248727 Na\n0.519589 0.455612 0.748727 Na\n0.814386 0.741849 0.322229 H\n0.201519 0.266936 0.609925 H\n0.314387 0.258150 0.177771 H\n0.701519 0.733063 0.890075 H\n0.185613 0.258150 0.677771 H\n0.298481 0.266937 0.109925 H\n0.798481 0.733063 0.390075 H\n0.685613 0.741849 0.822230 H\n0.814495 0.107076 0.882508 C\n0.185504 0.892924 0.117493 C\n0.314496 0.892924 0.617493 C\n0.685504 0.107076 0.382508 C\n0.708777 0.294860 0.925994 S\n0.208777 0.705140 0.574007 S\n0.291223 0.705140 0.074007 S\n0.791223 0.294860 0.425994 S\n0.025676 0.727266 0.652854 O\n0.797003 0.368404 0.581322 O\n-0.025676 0.272734 0.347147 O\n0.118783 0.648540 0.138985 O\n0.525676 0.272734 0.847147 O\n0.202996 0.631596 0.418678 O\n0.796752 0.506223 0.897609 O\n0.703247 0.506223 0.397609 O\n0.296753 0.493777 0.602392 O\n0.702996 0.368404 0.081322 O\n0.297004 0.631596 0.918678 O\n0.881216 0.351460 0.861015 O\n0.474324 0.727266 0.152854 O\n0.618783 0.351460 0.361015 O\n0.203247 0.493777 0.102392 O\n0.381216 0.648540 0.638985 O\n0.494558 0.879656 0.555425 F\n0.505442 0.120344 0.444576 F\n0.189895 0.962358 0.563729 F\n0.994558 0.120344 0.944576 F\n0.810104 0.037642 0.436272 F\n0.168729 0.972441 0.260681 F\n0.310104 0.962358 0.063729 F\n0.689895 0.037641 0.936272 F\n0.331271 0.972441 0.760681 F\n0.831270 0.027559 0.739320 F\n0.005442 0.879656 0.055425 F\n0.668729 0.027559 0.239320 F\n",
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{
"id": "jvasp-76733",
"created_at": "2022-09-04T14:36:36.408274Z",
"updated_at": "2022-09-04T14:36:36.408295Z",
"structure_string": "Fe1 Cu1 Rh2\n1.0\n-7.757886 0.000000 -4.479018\n-8.188188 0.003340 5.224323\n-5.316932 8.124477 0.251163\nFe Cu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 -0.000000 Cu\n0.767895 0.000000 -0.000000 Rh\n0.232106 0.000000 -0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"Rh"
],
"chemical_system": "Cu-Fe-Rh",
"density": 0.861038337729883,
"density_atomic": 0.006377936262824585,
"volume": 627.1621156384099,
"volume_molar": 94.42146349284754,
"formula_full": "Fe1 Cu1 Rh2",
"formula_reduced": "FeCuRh2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.9562629875,
"spacegroup": 71
},
{
"id": "jvasp-42545",
"created_at": "2022-09-04T14:36:02.917066Z",
"updated_at": "2022-09-04T14:36:02.917085Z",
"structure_string": "Rb12 In4 O12\n1.0\n0.000000 7.766285 -0.030276\n7.089905 0.000000 0.000000\n0.000000 -0.827064 -11.389224\nRb In O\n12 4 12\ndirect\n0.359671 0.323186 0.926512 Rb\n0.947357 0.623273 0.843932 Rb\n0.370868 0.806638 0.808343 Rb\n0.629134 0.306637 0.691657 Rb\n0.052644 0.123273 0.656067 Rb\n0.640331 0.823186 0.573488 Rb\n0.359670 0.176815 0.426512 Rb\n0.947357 0.876728 0.343933 Rb\n0.370868 0.693363 0.308343 Rb\n0.629133 0.193363 0.191657 Rb\n0.052644 0.376727 0.156068 Rb\n0.640331 0.676815 0.073488 Rb\n0.161246 0.911164 0.068646 In\n0.838755 0.411163 0.431354 In\n0.161246 0.588837 0.568646 In\n0.838755 0.088837 0.931354 In\n0.745292 0.356037 0.959038 O\n0.107570 0.044218 0.900410 O\n0.698043 0.937728 0.804969 O\n0.301958 0.437728 0.695031 O\n0.892431 0.544218 0.599590 O\n0.254709 0.856037 0.540962 O\n0.745292 0.143963 0.459038 O\n0.107570 0.455782 0.400410 O\n0.698043 0.562273 0.304969 O\n0.301958 0.062272 0.195031 O\n0.892431 0.955783 0.099590 O\n0.254709 0.643964 0.040962 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"In",
"O"
],
"chemical_system": "In-O-Rb",
"density": 4.438946032319839,
"density_atomic": 0.0446362013830892,
"volume": 627.2935225757816,
"volume_molar": 13.491606752812837,
"formula_full": "Rb12 In4 O12",
"formula_reduced": "Rb3InO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.4207572100000001,
"spacegroup": 14
}
]
}