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{
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{
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"updated_at": "2022-09-04T14:37:16.487302Z",
"structure_string": "Al16 Cr10\n1.0\n7.438494 -0.076203 -2.627088\n-3.691689 6.458206 -2.627088\n-0.044739 -0.076203 7.888649\nAl Cr\n16 10\ndirect\n0.699112 0.699113 0.699112 Al\n0.283056 0.041467 0.667118 Al\n0.041466 0.667118 0.283056 Al\n0.667117 0.283056 0.041466 Al\n0.041466 0.283056 0.667118 Al\n0.283056 0.667118 0.041466 Al\n0.381776 0.733712 0.733711 Al\n0.733711 0.733712 0.381776 Al\n0.667117 0.041467 0.283056 Al\n0.555429 0.336428 0.336427 Al\n0.336427 0.336428 0.555429 Al\n0.336427 0.555429 0.336427 Al\n-0.000077 0.643129 0.643128 Al\n0.643128 0.643129 -0.000077 Al\n0.643128 -0.000076 0.643128 Al\n0.733710 0.381777 0.733711 Al\n0.363631 0.017447 0.363631 Cr\n0.330526 0.986086 0.986085 Cr\n0.986085 0.986086 0.330526 Cr\n0.986085 0.330527 0.986085 Cr\n0.019220 0.800420 0.019220 Cr\n0.019220 0.019220 0.800420 Cr\n0.149680 0.149681 0.149680 Cr\n0.363631 0.363631 0.017447 Cr\n0.800420 0.019220 0.019219 Cr\n0.017447 0.363631 0.363631 Cr\n",
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{
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"structure_string": "Na6 Si2 Sn2 B2 O14\n1.0\n0.000000 5.312196 0.025075\n6.732075 0.000000 0.000000\n0.000000 -0.213732 -9.063416\nNa Si Sn B O\n6 2 2 2 14\ndirect\n0.232558 0.750001 0.080950 Na\n0.746623 0.993223 0.248139 Na\n0.746623 0.506778 0.248139 Na\n0.253378 0.493222 0.751862 Na\n0.253378 0.006778 0.751862 Na\n0.767443 0.250000 0.919051 Na\n0.283744 0.750001 0.423884 Si\n0.716257 0.250000 0.576117 Si\n0.783571 0.750001 0.659816 Sn\n0.216430 0.250000 0.340185 Sn\n0.279573 0.250000 0.060070 B\n0.720428 0.750001 0.939931 B\n0.523512 0.750001 0.830009 O\n0.794293 0.058477 0.679888 O\n0.794293 0.441523 0.679888 O\n0.406545 0.250000 0.541440 O\n0.143225 0.750001 0.582204 O\n0.856776 0.250000 0.417797 O\n0.678574 0.750001 0.084944 O\n0.205708 0.558477 0.320113 O\n0.205708 0.941524 0.320113 O\n0.476489 0.250000 0.169992 O\n0.040414 0.250000 0.123705 O\n0.959587 0.750001 0.876296 O\n0.593456 0.750001 0.458561 O\n0.321427 0.250000 0.915057 O\n",
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{
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"structure_string": "Ta4 H8 O14\n1.0\n5.289046 5.259036 -0.123259\n-0.118945 5.259036 5.416588\n5.170101 -0.000000 5.293329\nTa H O\n4 8 14\ndirect\n0.514634 0.971348 0.496972 Ta\n0.523843 0.476084 0.002602 Ta\n0.028653 0.485366 0.482954 Ta\n0.523917 0.476158 0.502528 Ta\n0.945647 0.323738 0.926234 H\n0.940272 0.908936 0.332466 H\n-0.020115 0.228791 0.265569 H\n0.201918 0.103690 0.133021 H\n0.676263 0.054354 0.695618 H\n0.771210 0.020115 -0.025756 H\n0.896311 0.798083 0.938628 H\n0.091065 0.059729 0.681674 H\n0.841585 0.411947 0.444317 O\n0.476962 0.775749 0.438439 O\n0.861627 0.395512 0.823944 O\n0.488504 0.396722 0.812394 O\n0.858853 0.800322 0.417707 O\n0.496774 0.768087 0.800674 O\n0.588054 0.158416 0.197848 O\n0.224252 0.523039 0.191149 O\n0.603278 0.511497 0.197620 O\n0.199679 0.141148 0.576880 O\n0.231914 0.503227 0.565534 O\n0.864105 0.953558 0.859454 O\n0.604489 0.138373 0.581083 O\n0.046443 0.135895 0.177116 O\n",
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{
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"structure_string": "Al2 I6 O18\n1.0\n4.510520 -7.812450 -0.000000\n4.510520 7.812450 0.000000\n0.000000 0.000000 5.190207\nAl I O\n2 6 18\ndirect\n0.333333 0.666667 0.085612 Al\n0.666667 0.333333 0.585612 Al\n0.335340 0.312341 0.217169 I\n0.664660 0.687659 0.717170 I\n0.022997 0.335340 0.717170 I\n0.977003 0.664660 0.217169 I\n0.312341 0.977003 0.717170 I\n0.687659 0.022997 0.217169 I\n0.046476 0.216033 0.979205 O\n0.714580 0.519285 0.811021 O\n0.953524 0.783968 0.479204 O\n0.422348 0.869989 0.877038 O\n0.552359 0.422348 0.377037 O\n0.830442 0.046476 0.479204 O\n0.447641 0.577652 0.877038 O\n0.169558 0.953524 0.979205 O\n0.480715 0.195295 0.811021 O\n0.577652 0.130011 0.377037 O\n0.804705 0.285420 0.811021 O\n0.869989 0.447641 0.377037 O\n0.195295 0.714580 0.311020 O\n0.285420 0.480715 0.311020 O\n0.519285 0.804705 0.311020 O\n0.130011 0.552359 0.877038 O\n0.216033 0.169558 0.479204 O\n0.783967 0.830442 0.979205 O\n",
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"structure_string": "Sr4 Ni2 Se4 Cl4 O12\n1.0\n5.377904 0.000000 -0.267356\n0.000000 6.447730 0.000000\n-0.076511 0.000000 12.153205\nSr Ni Se Cl O\n4 2 4 4 12\ndirect\n0.485394 0.802718 0.265248 Sr\n0.514605 0.197282 0.734752 Sr\n0.014605 0.302718 0.234752 Sr\n0.985394 0.697282 0.765248 Sr\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.507818 0.261247 0.429821 Se\n0.007818 0.238753 0.929821 Se\n0.992181 0.761247 0.070179 Se\n0.492182 0.738753 0.570179 Se\n0.952544 0.676932 0.397511 Cl\n0.047456 0.323068 0.602489 Cl\n0.452544 0.823068 0.897512 Cl\n0.547455 0.176932 0.102488 Cl\n0.243186 0.874882 0.621829 O\n0.256814 0.374882 0.878171 O\n0.279110 0.073686 0.395657 O\n0.937950 0.068006 0.825926 O\n0.743186 0.625118 0.121829 O\n0.779110 0.426314 0.895657 O\n0.562049 0.568006 0.674074 O\n0.437950 0.431994 0.325926 O\n0.062050 0.931994 0.174074 O\n0.220890 0.573686 0.104343 O\n0.756813 0.125118 0.378171 O\n0.720890 0.926314 0.604343 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cl-Ni-O-Se-Sr",
"density": 4.404801784102171,
"density_atomic": 0.06171611513438992,
"volume": 421.283808019732,
"volume_molar": 9.75780919924478,
"formula_full": "Sr4 Ni2 Se4 Cl4 O12",
"formula_reduced": "Sr2NiSe2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy_above_hull": 1.5064446837179486,
"spacegroup": 14
},
{
"id": "jvasp-48920",
"created_at": "2022-09-04T14:36:15.981270Z",
"updated_at": "2022-09-04T14:36:15.981296Z",
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],
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"volume_molar": 6.4252063147201115,
"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.1295992569444444,
"spacegroup": 143
}
]
}