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{
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{
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"structure_string": "Rb4 Fe4 F16\n1.0\n6.249353 -0.000000 0.000000\n-0.000000 7.348748 0.000000\n0.000000 0.000000 7.393282\nRb Fe F\n4 4 16\ndirect\n0.465405 0.270075 0.250000 Rb\n0.465405 0.229925 0.750000 Rb\n0.534595 0.770075 0.250000 Rb\n0.534595 0.729925 0.750000 Rb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.065966 0.515231 0.750000 F\n0.065966 0.984770 0.250000 F\n0.080996 0.250000 0.500000 F\n0.919003 0.750000 0.000000 F\n0.919003 0.750000 0.500000 F\n0.080996 0.250000 0.000000 F\n0.714828 0.049376 0.038425 F\n0.285172 0.950625 0.961574 F\n0.285172 0.549376 0.461575 F\n0.285172 0.950625 0.538425 F\n0.934034 0.484769 0.250000 F\n0.285172 0.549376 0.038425 F\n0.714828 0.450625 0.538425 F\n0.714828 0.049376 0.461575 F\n0.714828 0.450625 0.961574 F\n0.934034 0.015231 0.750000 F\n",
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{
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"structure_string": "Tb6 Cu2 Ge2 Se14\n1.0\n5.161750 -8.940412 0.000000\n5.161750 8.940413 -0.000000\n-0.000000 0.000000 6.107839\nTb Cu Ge Se\n6 2 2 14\ndirect\n0.643328 0.780634 0.758181 Tb\n0.862694 0.643328 0.258181 Tb\n0.219366 0.862694 0.758181 Tb\n0.780634 0.137306 0.258181 Tb\n0.137306 0.356672 0.758181 Tb\n0.356672 0.219366 0.258181 Tb\n0.000000 0.000000 0.703224 Cu\n0.000000 0.000000 0.203224 Cu\n0.666667 0.333333 0.840771 Ge\n0.333333 0.666667 0.340771 Ge\n0.518338 0.091394 0.006597 Se\n0.263519 0.159266 0.721649 Se\n0.908606 0.426944 0.006597 Se\n0.333333 0.666667 0.954026 Se\n0.840734 0.104254 0.721649 Se\n0.573056 0.481662 0.006597 Se\n0.666667 0.333333 0.454025 Se\n0.736481 0.840734 0.221649 Se\n0.481662 0.908606 0.506597 Se\n0.426944 0.518338 0.506597 Se\n0.104254 0.263519 0.221649 Se\n0.895746 0.736481 0.721649 Se\n0.159267 0.895746 0.221649 Se\n0.091394 0.573056 0.506597 Se\n",
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"updated_at": "2022-09-04T14:37:44.293728Z",
"structure_string": "Li2 Ga2 Mo4 O16\n1.0\n6.765386 -0.037497 0.035397\n-1.851125 6.912893 0.005432\n-2.572342 -0.813642 6.763288\nLi Ga Mo O\n2 2 4 16\ndirect\n0.227977 0.552478 0.748058 Li\n0.772025 0.447522 0.251943 Li\n0.401528 0.099438 0.318931 Ga\n0.598474 0.900561 0.681069 Ga\n0.822239 0.963956 0.220413 Mo\n0.177763 0.036043 0.779587 Mo\n0.668798 0.425140 0.711419 Mo\n0.331204 0.574859 0.288581 Mo\n0.314645 0.869079 0.728730 O\n0.908946 0.519146 0.667928 O\n0.091055 0.480854 0.332072 O\n0.885956 0.950489 0.645900 O\n0.519155 0.617204 0.651401 O\n0.114047 0.049511 0.354101 O\n0.480847 0.382796 0.348599 O\n0.685356 0.130921 0.271270 O\n0.284380 0.276083 0.738946 O\n0.582579 0.159164 0.613919 O\n0.417423 0.840836 0.386081 O\n0.251849 0.572150 0.036915 O\n0.765448 0.957231 0.963152 O\n0.234553 0.042769 0.036848 O\n0.715621 0.723915 0.261055 O\n0.748153 0.427850 0.963085 O\n",
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"structure_string": "Na8 Pt4 O12\n1.0\n5.436618 0.065244 -1.014294\n-2.094061 5.017544 -1.014400\n-0.024809 -0.037936 9.999800\nNa Pt O\n8 4 12\ndirect\n0.619424 0.869419 0.738838 Na\n0.295510 0.545507 0.091015 Na\n0.380576 0.130579 0.261161 Na\n0.869421 0.619421 0.238839 Na\n0.545505 0.295508 0.591015 Na\n0.704489 0.454491 0.908985 Na\n0.130579 0.380577 0.761161 Na\n0.454494 0.704489 0.408985 Na\n0.791414 0.041415 0.082831 Pt\n0.208586 0.958582 0.917169 Pt\n0.958582 0.208582 0.417170 Pt\n0.041417 0.791416 0.582830 Pt\n0.914592 0.664587 0.750000 O\n0.085407 0.335411 0.250000 O\n0.532674 0.243136 0.071175 O\n0.038494 0.828036 0.071172 O\n0.756865 0.467325 0.428828 O\n0.961505 0.171961 0.928828 O\n0.171963 0.961502 0.428825 O\n0.467326 0.756862 0.928826 O\n0.335415 0.085411 0.750000 O\n0.243134 0.532673 0.571172 O\n0.828037 0.038495 0.571175 O\n0.664584 0.914587 0.250000 O\n",
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"structure_string": "Sm6 Si2 Ag2 S14\n1.0\n0.000000 10.185276 0.001013\n5.722921 0.000000 0.000000\n0.000000 -5.091724 -8.821236\nSm Si Ag S\n6 2 2 14\ndirect\n0.875111 0.249439 0.640174 Sm\n0.124890 0.749438 0.359827 Sm\n0.359825 0.249434 0.234940 Sm\n0.765060 0.249428 0.124895 Sm\n0.234941 0.749428 0.875105 Sm\n0.640176 0.749434 0.765061 Sm\n0.666670 0.661881 0.333337 Si\n0.333331 0.161881 0.666663 Si\n-0.000014 0.296367 0.000001 Ag\n0.000014 0.796367 -0.000001 Ag\n0.822624 0.765968 0.094244 S\n0.271647 0.765965 0.177391 S\n0.094250 0.265969 0.271639 S\n0.905751 0.765969 0.728362 S\n0.476482 0.013364 0.888258 S\n0.111740 0.013364 0.588225 S\n0.333335 0.531458 0.666660 S\n0.523519 0.513364 0.111743 S\n0.411773 0.013354 0.523513 S\n0.588228 0.513354 0.476488 S\n0.177377 0.265968 0.905756 S\n0.666666 0.031458 0.333341 S\n0.888261 0.513364 0.411776 S\n0.728354 0.265965 0.822610 S\n",
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"created_at": "2022-09-04T14:37:42.733893Z",
"updated_at": "2022-09-04T14:37:42.733916Z",
"structure_string": "Nd6 Cu2 Si2 S14\n1.0\n5.092428 -8.820344 -0.000000\n5.092428 8.820344 -0.000000\n-0.000000 0.000000 5.777818\nNd Cu Si S\n6 2 2 14\ndirect\n0.232084 0.874689 0.747782 Nd\n0.357395 0.232083 0.247782 Nd\n0.125311 0.357394 0.747782 Nd\n0.767917 0.125312 0.247782 Nd\n0.874689 0.642606 0.247782 Nd\n0.642606 0.767917 0.747782 Nd\n0.000000 0.000000 0.223546 Cu\n0.000000 0.000000 0.723546 Cu\n0.666667 0.333333 0.832256 Si\n0.333333 0.666667 0.332255 Si\n0.888849 0.413200 0.976028 S\n0.413200 0.524350 0.476028 S\n0.746477 0.834878 0.233668 S\n0.586801 0.475650 0.976028 S\n0.333333 0.666667 0.966468 S\n0.911599 0.746477 0.733669 S\n0.834878 0.088402 0.733669 S\n0.165123 0.911599 0.233668 S\n0.475650 0.888849 0.476028 S\n0.111151 0.586801 0.476028 S\n0.088401 0.253524 0.233668 S\n0.524350 0.111151 0.976028 S\n0.666667 0.333333 0.466468 S\n0.253524 0.165122 0.733669 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Cu",
"Si",
"S"
],
"chemical_system": "Cu-Nd-S-Si",
"density": 4.79123976777046,
"density_atomic": 0.04623884399322059,
"volume": 519.0441180475622,
"volume_molar": 13.023986414718648,
"formula_full": "Nd6 Cu2 Si2 S14",
"formula_reduced": "Nd3CuSiS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.982540295833333,
"spacegroup": 173
}
]
}