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{
"id": "jvasp-40641",
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{
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{
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"structure_string": "Y6 Cu2 Si2 Se14\n1.0\n10.323705 -0.000000 0.000000\n-5.161853 8.940590 0.000000\n-0.000000 -0.000000 6.014837\nY Cu Si Se\n6 2 2 14\ndirect\n0.222517 0.356227 0.923117 Y\n0.643773 0.866290 0.923117 Y\n0.866290 0.222517 0.423117 Y\n0.777483 0.643773 0.423117 Y\n0.133710 0.777483 0.923117 Y\n0.356227 0.133710 0.423117 Y\n0.000000 0.000000 0.969587 Cu\n0.000000 0.000000 0.469586 Cu\n0.666666 0.333333 0.834646 Si\n0.333333 0.666667 0.334646 Si\n0.100634 0.837668 0.452945 Se\n0.899366 0.162332 0.952945 Se\n0.666666 0.333333 0.213121 Se\n0.901200 0.478746 0.678791 Se\n0.333333 0.666667 0.713121 Se\n0.577545 0.098799 0.678791 Se\n0.422455 0.901201 0.178791 Se\n0.478746 0.577545 0.178791 Se\n0.162332 0.262965 0.452945 Se\n0.262965 0.100633 0.952945 Se\n0.098799 0.521254 0.178791 Se\n0.837668 0.737035 0.952945 Se\n0.737035 0.899367 0.452945 Se\n0.521254 0.422455 0.678791 Se\n",
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{
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"updated_at": "2022-09-04T14:38:48.339884Z",
"structure_string": "Nd6 Ga2 Ni2 S14\n1.0\n9.787365 0.000000 0.000000\n-4.893683 8.476107 0.000000\n-0.000000 -0.000000 6.275144\nNd Ga Ni S\n6 2 2 14\ndirect\n0.835546 0.624175 0.676272 Nd\n0.788630 0.164455 0.676272 Nd\n0.375825 0.211370 0.676272 Nd\n0.164455 0.375825 0.176273 Nd\n0.211371 0.835546 0.176273 Nd\n0.624176 0.788630 0.176273 Nd\n0.333334 0.666667 0.600784 Ga\n0.666667 0.333333 0.100784 Ga\n0.000000 0.000000 0.996953 Ni\n0.000000 0.000000 0.496953 Ni\n0.873147 0.101658 0.262457 S\n0.101658 0.228511 0.762457 S\n0.771489 0.873147 0.762457 S\n0.126854 0.898342 0.762457 S\n0.666667 0.333333 0.461341 S\n0.333334 0.666667 0.961341 S\n0.914357 0.441066 0.955781 S\n0.085644 0.558934 0.455781 S\n0.441066 0.526710 0.455781 S\n0.526710 0.085643 0.955781 S\n0.228512 0.126853 0.262457 S\n0.558935 0.473291 0.955781 S\n0.473291 0.914357 0.455781 S\n0.898343 0.771489 0.262457 S\n",
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{
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"created_at": "2022-09-04T14:37:31.237037Z",
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"structure_string": "Sm6 Cu2 Ge2 Se14\n1.0\n5.242321 -9.079966 -0.000000\n5.242321 9.079966 0.000000\n0.000000 0.000000 6.106684\nSm Cu Ge Se\n6 2 2 14\ndirect\n0.356064 0.222890 0.754054 Sm\n0.222890 0.866826 0.254055 Sm\n0.133174 0.356064 0.254055 Sm\n0.866826 0.643936 0.754054 Sm\n0.643936 0.777110 0.254055 Sm\n0.777110 0.133174 0.754054 Sm\n0.000000 0.000000 0.715607 Cu\n0.000000 0.000000 0.215607 Cu\n0.333333 0.666667 0.837091 Ge\n0.666667 0.333333 0.337091 Ge\n0.666667 0.333333 0.951336 Se\n0.576333 0.482145 0.499719 Se\n0.260464 0.161524 0.229313 Se\n0.423666 0.517855 0.999719 Se\n0.739536 0.838476 0.729313 Se\n0.838476 0.098940 0.229313 Se\n0.161524 0.901060 0.729313 Se\n0.094188 0.576333 0.999719 Se\n0.482145 0.905812 0.999719 Se\n0.333333 0.666667 0.451337 Se\n0.098940 0.260464 0.729313 Se\n0.901060 0.739536 0.229313 Se\n0.905812 0.423666 0.499719 Se\n0.517855 0.094188 0.499719 Se\n",
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{
"id": "jvasp-57559",
"created_at": "2022-09-04T14:37:18.783449Z",
"updated_at": "2022-09-04T14:37:18.783475Z",
"structure_string": "Pr6 Cu2 Sn2 S14\n1.0\n5.119045 -8.866447 -0.000000\n5.119045 8.866447 -0.000000\n-0.000000 -0.000000 6.075723\nPr Cu Sn S\n6 2 2 14\ndirect\n0.779058 0.642686 0.261773 Pr\n0.863629 0.220943 0.261773 Pr\n0.136371 0.779058 0.761773 Pr\n0.357314 0.136371 0.261773 Pr\n0.642687 0.863630 0.761773 Pr\n0.220943 0.357314 0.761773 Pr\n0.000000 0.000000 0.715461 Cu\n0.000000 0.000000 0.215462 Cu\n0.666668 0.333333 0.835190 Sn\n0.333333 0.666668 0.335190 Sn\n0.087604 0.515562 0.505419 S\n0.155397 0.254800 0.229870 S\n0.333333 0.666668 0.944362 S\n0.900597 0.155397 0.729869 S\n0.745201 0.900598 0.229870 S\n0.254800 0.099403 0.729869 S\n0.572042 0.087604 0.005420 S\n0.844604 0.745201 0.729869 S\n0.666668 0.333333 0.444362 S\n0.484439 0.572042 0.505419 S\n0.427959 0.912397 0.505419 S\n0.099403 0.844604 0.229870 S\n0.912397 0.484439 0.005420 S\n0.515562 0.427959 0.005420 S\n",
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{
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"created_at": "2022-09-04T14:37:12.855452Z",
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"structure_string": "Ba6 B2 P2 O14\n1.0\n2.780773 -4.816439 0.000000\n2.780773 4.816439 -0.000000\n0.000000 0.000000 14.775756\nBa B P O\n6 2 2 14\ndirect\n0.000000 0.000000 0.281155 Ba\n0.333332 0.666666 0.617953 Ba\n0.000000 0.000000 0.781155 Ba\n0.666666 0.333332 0.117953 Ba\n0.666666 0.333332 0.402391 Ba\n0.333332 0.666666 0.902391 Ba\n0.333332 0.666666 0.258960 B\n0.666666 0.333332 0.758960 B\n0.000000 0.000000 0.003446 P\n0.000000 0.000000 0.503446 P\n0.000000 0.000000 0.108131 O\n0.521623 0.043247 0.758308 O\n0.849011 0.698021 0.966582 O\n0.043247 0.521623 0.258307 O\n0.956752 0.478376 0.758308 O\n0.301978 0.150988 0.966582 O\n0.000000 0.000000 0.608131 O\n0.150988 0.301978 0.466582 O\n0.849011 0.150988 0.966582 O\n0.478376 0.521623 0.258307 O\n0.150988 0.849011 0.466582 O\n0.521623 0.478376 0.758308 O\n0.698021 0.849011 0.466582 O\n0.478376 0.956752 0.258307 O\n",
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{
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"structure_string": "Nd6 Cu2 Sn2 S14\n1.0\n5.073478 -8.787522 -0.000000\n5.073478 8.787522 -0.000000\n0.000000 0.000000 6.096970\nNd Cu Sn S\n6 2 2 14\ndirect\n0.781108 0.642174 0.260367 Nd\n0.861066 0.218893 0.260367 Nd\n0.218893 0.357827 0.760367 Nd\n0.642174 0.861066 0.760367 Nd\n0.138934 0.781108 0.760367 Nd\n0.357827 0.138934 0.260367 Nd\n0.000000 0.000000 0.702103 Cu\n0.000000 0.000000 0.202103 Cu\n0.666667 0.333333 0.832564 Sn\n0.333333 0.666667 0.332564 Sn\n0.154138 0.256446 0.219858 S\n0.483985 0.570060 0.504690 S\n0.102308 0.845862 0.219858 S\n0.256446 0.102308 0.719858 S\n0.666667 0.333333 0.442587 S\n0.333333 0.666667 0.942587 S\n0.897693 0.154138 0.719858 S\n0.429941 0.913925 0.504690 S\n0.743554 0.897693 0.219858 S\n0.516016 0.429941 0.004690 S\n0.570060 0.086076 0.004690 S\n0.913925 0.483985 0.004690 S\n0.086075 0.516016 0.504690 S\n0.845862 0.743554 0.719858 S\n",
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{
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"structure_string": "Rb6 Ge2 P2 Se14\n1.0\n-7.264687 -0.013952 0.017203\n3.596363 9.052565 -0.101900\n-0.074617 -2.336050 -11.700006\nRb Ge P Se\n6 2 2 14\ndirect\n0.933089 0.474256 0.209169 Rb\n0.066913 0.525745 0.790831 Rb\n0.315143 0.125609 0.603558 Rb\n0.684858 0.874392 0.396443 Rb\n0.386551 0.196982 0.986229 Rb\n0.613451 0.803019 0.013771 Rb\n0.601961 0.560705 0.630664 Ge\n0.398041 0.439296 0.369336 Ge\n0.768857 0.072217 0.780482 P\n0.231145 0.927784 0.219518 P\n0.456490 0.922855 0.776461 Se\n0.543511 0.077146 0.223540 Se\n0.466989 0.522407 0.198628 Se\n0.533013 0.477594 0.801373 Se\n0.344465 0.609298 0.533076 Se\n0.655537 0.390703 0.466925 Se\n0.107570 0.772879 0.054350 Se\n0.925572 0.763772 0.632544 Se\n0.037200 0.064528 0.191874 Se\n0.962802 0.935473 0.808126 Se\n0.844664 0.172547 0.627759 Se\n0.892432 0.227122 0.945651 Se\n0.074429 0.236229 0.367456 Se\n0.155338 0.827454 0.372242 Se\n",
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{
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"structure_string": "Ho6 Cu2 Sn2 S14\n1.0\n4.840937 -8.384749 0.000000\n4.840937 8.384750 0.000000\n0.000000 0.000000 6.228957\nHo Cu Sn S\n6 2 2 14\ndirect\n0.154359 0.794178 0.274532 Ho\n0.360182 0.154359 0.774532 Ho\n0.639818 0.845641 0.274532 Ho\n0.845641 0.205822 0.774532 Ho\n0.794178 0.639818 0.774532 Ho\n0.205822 0.360182 0.274532 Ho\n0.000000 0.000000 0.155483 Cu\n0.000000 0.000000 0.655483 Cu\n0.333333 0.666667 0.837941 Sn\n0.666667 0.333333 0.337941 Sn\n0.735316 0.881165 0.693596 S\n0.145849 0.264684 0.693596 S\n0.521202 0.441466 0.522336 S\n0.920266 0.478798 0.522336 S\n0.881165 0.145849 0.193596 S\n0.118836 0.854152 0.693596 S\n0.264684 0.118836 0.193596 S\n0.558534 0.079735 0.522336 S\n0.441467 0.920266 0.022336 S\n0.478798 0.558534 0.022336 S\n0.333333 0.666667 0.452183 S\n0.079735 0.521202 0.022336 S\n0.854152 0.735316 0.193596 S\n0.666667 0.333333 0.952183 S\n",
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"structure_string": "Li2 Si2 Bi6 O14\n1.0\n4.250271 -7.361684 -0.000000\n4.250270 7.361684 -0.000000\n0.000000 0.000000 5.215674\nLi Si Bi O\n2 2 6 14\ndirect\n0.000000 0.000000 0.015102 Li\n0.000000 0.000000 0.515102 Li\n0.333333 0.666667 0.172780 Si\n0.666667 0.333333 0.672779 Si\n0.261637 0.357552 0.704139 Bi\n0.642448 0.904084 0.704139 Bi\n0.095916 0.738363 0.704139 Bi\n0.904084 0.261637 0.204139 Bi\n0.357552 0.095915 0.204139 Bi\n0.738363 0.642447 0.204139 Bi\n0.872009 0.468529 0.550809 O\n0.666667 0.333333 0.988014 O\n0.227032 0.082559 0.825685 O\n0.596519 0.127991 0.550809 O\n0.082560 0.855527 0.325686 O\n0.917440 0.144473 0.825685 O\n0.468529 0.596519 0.050809 O\n0.772967 0.917440 0.325686 O\n0.333333 0.666667 0.488014 O\n0.127991 0.531471 0.050809 O\n0.531471 0.403481 0.550809 O\n0.144473 0.227032 0.325686 O\n0.403481 0.872009 0.050809 O\n0.855527 0.772967 0.825685 O\n",
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"chemical_system": "Bi-Li-O-Si",
"density": 7.875268992176894,
"density_atomic": 0.07353211629769414,
"volume": 326.38799491145073,
"volume_molar": 8.189810198878835,
"formula_full": "Li2 Si2 Bi6 O14",
"formula_reduced": "LiSiBi3O7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.2223113333333337,
"spacegroup": 173
},
{
"id": "jvasp-104098",
"created_at": "2022-09-04T14:37:03.137732Z",
"updated_at": "2022-09-04T14:37:03.137762Z",
"structure_string": "H6 C14 N2 O2\n1.0\n3.625922 0.040292 0.010134\n0.261226 5.426356 0.006026\n-0.006226 0.000630 11.653166\nH C N O\n6 14 2 2\ndirect\n0.558524 0.615400 0.764185 H\n0.633401 0.522014 0.977444 H\n0.190642 0.815992 0.900975 H\n0.338947 0.643533 0.477418 H\n0.414076 0.550209 0.264151 H\n0.781792 0.349577 0.400971 H\n0.915961 0.177294 0.371403 C\n0.954609 0.122924 0.255304 C\n0.953404 0.118606 0.071704 C\n0.132585 0.898557 0.221063 C\n0.276775 0.719985 0.296084 C\n0.234900 0.774256 0.412419 C\n0.057490 0.999549 0.449783 C\n0.019111 0.046979 0.571697 C\n0.017935 0.042673 0.755304 C\n0.056494 0.988275 0.871408 C\n0.914940 0.166014 0.949795 C\n0.737531 0.391309 0.912440 C\n0.695772 0.445613 0.796106 C\n0.839980 0.267048 0.721074 C\n0.129515 0.908521 0.658105 N\n0.843046 0.257078 0.158120 N\n0.838260 0.272003 0.603029 O\n0.134298 0.893594 0.103022 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.6971293860334018,
"density_atomic": 0.1047302960287113,
"volume": 229.16005119875263,
"volume_molar": 5.750142020365397,
"formula_full": "H6 C14 N2 O2",
"formula_reduced": "H3C7NO",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 5.842256395833335,
"spacegroup": 4
}
]
}