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"id": "jvasp-98093",
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{
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"updated_at": "2022-09-04T14:35:54.475141Z",
"structure_string": "Na8 Co8 O12\n1.0\n6.248269 5.425207 0.354237\n-6.248269 5.425207 -0.354237\n-2.294268 0.000000 4.700204\nNa Co O\n8 8 12\ndirect\n0.176949 0.011370 0.550612 Na\n0.988630 0.823051 0.050612 Na\n0.288062 0.288062 0.749999 Na\n0.574744 0.574745 0.749999 Na\n0.425256 0.425256 0.250000 Na\n0.711939 0.711939 0.250000 Na\n0.011370 0.176950 0.949387 Na\n0.823051 0.988631 0.449387 Na\n0.789152 0.341418 0.291326 Co\n0.470317 0.073543 0.250936 Co\n0.926457 0.529684 0.750935 Co\n0.658582 0.210849 0.791326 Co\n0.341418 0.789152 0.208673 Co\n0.529683 0.926458 0.749064 Co\n0.210848 0.658583 0.708673 Co\n0.073543 0.470317 0.249064 Co\n0.851527 0.570161 0.058195 O\n0.433203 0.714142 0.945366 O\n0.148474 0.429840 0.941804 O\n0.765510 -0.000284 0.941792 O\n0.285859 0.566798 0.445367 O\n0.570160 0.851527 0.441804 O\n0.000284 0.234490 0.441792 O\n-0.000284 0.765510 0.558206 O\n0.429840 0.148474 0.558195 O\n0.714141 0.433203 0.554633 O\n0.234490 0.000284 0.058208 O\n0.566798 0.285859 0.054633 O\n",
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{
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"structure_string": "Mo4 Cl12\n1.0\n5.720533 0.049634 -0.078169\n-2.477033 5.156672 -0.078169\n-0.058507 -0.093912 12.049169\nMo Cl\n4 12\ndirect\n0.977922 0.022076 0.750000 Mo\n0.022077 0.977923 0.250000 Mo\n0.289291 0.710708 0.250000 Mo\n0.710708 0.289291 0.750000 Mo\n0.675788 0.649877 0.639746 Cl\n0.010098 0.660904 0.860601 Cl\n0.317732 0.006693 0.109111 Cl\n-0.006693 0.682268 0.390889 Cl\n0.649877 0.675788 0.139746 Cl\n0.660903 0.010097 0.360601 Cl\n0.350122 0.324211 0.860254 Cl\n0.006693 0.317732 0.609111 Cl\n0.339096 -0.010098 0.639399 Cl\n-0.010098 0.339096 0.139399 Cl\n0.682267 -0.006693 0.890889 Cl\n0.324211 0.350122 0.360254 Cl\n",
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{
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"structure_string": "Al4 O6\n1.0\n4.552288 -0.398633 2.561467\n1.317616 4.315926 2.514983\n-0.485575 -0.398636 5.200834\nAl O\n4 6\ndirect\n0.038690 0.085871 0.124673 Al\n0.375327 0.414129 0.461310 Al\n0.224675 0.585868 0.938690 Al\n0.561309 0.914132 0.275324 Al\n0.104565 0.374606 0.803905 O\n0.251591 0.250001 0.248408 O\n0.495458 0.625387 0.596097 O\n0.903902 0.874614 0.004543 O\n0.348394 0.750001 0.151606 O\n0.696097 0.125394 0.395435 O\n",
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{
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"updated_at": "2022-09-04T14:35:55.194641Z",
"structure_string": "K2 Sb2 S4\n1.0\n5.821979 0.004472 -2.332188\n-1.068625 5.723066 -2.332188\n0.002246 0.002706 6.965669\nK Sb S\n2 2 4\ndirect\n0.861893 0.138108 0.750000 K\n0.138109 0.861893 0.250000 K\n0.594563 0.405438 0.250000 Sb\n0.405439 0.594563 0.750000 Sb\n0.213063 0.373563 0.276664 S\n0.626439 0.786938 0.223336 S\n0.373563 0.213063 0.776664 S\n0.786939 0.626438 0.723336 S\n",
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{
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"structure_string": "Ba6 Ir6 O18\n1.0\n5.773806 0.010566 -0.079714\n-2.868772 5.010698 -0.079714\n-0.028128 -0.048618 14.601136\nBa Ir O\n6 6 18\ndirect\n0.655668 0.324239 0.404100 Ba\n0.675763 0.344333 0.095901 Ba\n0.344333 0.675762 0.595901 Ba\n0.324239 0.655667 0.904100 Ba\n0.002552 0.997449 0.250000 Ba\n0.997449 0.002552 0.750001 Ba\n0.675759 0.345168 0.653475 Ir\n0.324242 0.654833 0.346526 Ir\n0.345168 0.675759 0.153475 Ir\n-0.000000 -0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.654833 0.324242 0.846526 Ir\n0.040159 0.512351 0.241948 O\n0.487651 0.959842 0.258053 O\n0.959843 0.487650 0.758053 O\n0.110158 0.291776 0.407483 O\n0.513247 0.486754 0.750000 O\n0.814958 0.620797 0.946478 O\n0.379204 0.185043 0.553523 O\n0.185044 0.379204 0.053523 O\n0.620797 0.814958 0.446477 O\n0.899460 0.199936 0.592858 O\n0.800065 0.100542 0.907143 O\n0.100542 0.800065 0.407143 O\n0.199936 0.899459 0.092858 O\n0.291776 0.110158 0.907483 O\n0.889843 0.708224 0.592518 O\n0.708225 0.889843 0.092518 O\n0.486754 0.513247 0.250000 O\n0.512351 0.040159 0.741948 O\n",
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{
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"structure_string": "Ba2 Na4 V4 Cu2 O16\n1.0\n5.495596 0.002112 0.277354\n2.465290 4.911612 0.277354\n-0.018583 -0.011470 14.070090\nBa Na V Cu O\n2 4 4 2 16\ndirect\n0.873361 0.126640 0.250000 Ba\n0.126641 0.873359 0.750000 Ba\n0.259649 0.418955 0.088142 Na\n0.740353 0.581045 0.911856 Na\n0.581046 0.740349 0.411857 Na\n0.418955 0.259648 0.588142 Na\n0.232858 0.409603 0.371650 V\n0.409604 0.232856 0.871649 V\n0.590396 0.767143 0.128349 V\n0.767142 0.590396 0.628350 V\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.534981 0.201638 0.423054 O\n0.798362 0.465018 0.076945 O\n0.138903 0.757245 0.392266 O\n0.352743 0.277753 0.752321 O\n0.722247 0.647256 0.747680 O\n0.647257 0.722246 0.247680 O\n0.277753 0.352743 0.252320 O\n0.308786 0.989899 0.917277 O\n0.010100 0.691215 0.582723 O\n0.691215 0.010099 0.082723 O\n0.989902 0.308785 0.417277 O\n0.757247 0.138901 0.892265 O\n0.861100 0.242754 0.607734 O\n0.242754 0.861098 0.107733 O\n0.465019 0.798361 0.576944 O\n0.201638 0.534981 0.923055 O\n",
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"created_at": "2022-09-04T14:35:56.151020Z",
"updated_at": "2022-09-04T14:35:56.151036Z",
"structure_string": "K6 Nd2 As4 S16\n1.0\n9.367124 5.216743 -0.050177\n-9.367124 5.216743 -0.050177\n0.000000 3.941889 7.847411\nK Nd As S\n6 2 4 16\ndirect\n0.263587 0.736413 0.750000 K\n0.736413 0.263587 0.250000 K\n0.003279 0.996721 0.750000 K\n0.996721 0.003279 0.250000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.500000 0.500000 K\n0.243045 0.756954 0.250000 Nd\n0.756955 0.243045 0.750000 Nd\n0.339821 0.098875 0.893093 As\n0.660179 0.901125 0.106906 As\n0.901125 0.660179 0.606906 As\n0.098875 0.339821 0.393094 As\n0.529805 0.871465 0.936824 S\n0.490894 0.140680 0.645209 S\n0.859320 0.509106 0.854790 S\n0.871465 0.529805 0.436824 S\n0.470194 0.128535 0.063175 S\n0.128535 0.470194 0.563175 S\n0.153471 0.871484 0.486879 S\n0.751562 0.737893 0.629074 S\n0.846529 0.128516 0.513121 S\n0.871484 0.153471 0.986879 S\n0.248438 0.262107 0.370925 S\n0.737892 0.751562 0.129074 S\n0.140680 0.490894 0.145209 S\n0.262107 0.248438 0.870925 S\n0.128516 0.846529 0.013121 S\n0.509106 0.859320 0.354790 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Nd",
"As",
"S"
],
"chemical_system": "As-K-Nd-S",
"density": 2.878294637342492,
"density_atomic": 0.03633311874806969,
"volume": 770.6467532872496,
"volume_molar": 16.574797230474317,
"formula_full": "K6 Nd2 As4 S16",
"formula_reduced": "K3Nd(AsS4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 1.5751577857142858,
"spacegroup": 15
}
]
}