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{
"id": "jvasp-56655",
"created_at": "2022-09-04T14:38:33.350039Z",
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"structure_string": "K8 Fe4 O10\n1.0\n0.000000 6.355796 0.066505\n5.978986 0.000000 0.000000\n0.000000 -2.438359 -9.759578\nK Fe O\n8 4 10\ndirect\n0.727273 0.877974 0.481701 K\n0.908637 0.092993 0.164262 K\n0.272727 0.122026 0.518299 K\n0.908637 0.407008 0.664262 K\n0.091363 0.907008 0.835738 K\n0.272728 0.377974 0.018299 K\n0.727273 0.622027 0.981701 K\n0.091363 0.592993 0.335738 K\n0.407956 0.883617 0.155798 Fe\n0.407956 0.616384 0.655798 Fe\n0.592045 0.116384 0.844202 Fe\n0.592045 0.383617 0.344202 Fe\n0.500000 0.000000 -0.000000 O\n0.386803 0.144850 0.269193 O\n0.613198 0.855151 0.730807 O\n0.863944 0.261139 0.403184 O\n0.386803 0.355150 0.769193 O\n0.136056 0.761139 0.096816 O\n0.500000 0.500000 0.500000 O\n0.136056 0.738862 0.596816 O\n0.613198 0.644850 0.230807 O\n0.863944 0.238862 0.903184 O\n",
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{
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"structure_string": "Yb4 Mn2 Sn5\n1.0\n4.401534 0.000000 -1.194115\n-0.570998 7.371637 -2.104708\n-0.045524 -0.127397 8.541330\nYb Mn Sn\n4 2 5\ndirect\n0.919188 0.133153 0.838376 Yb\n0.851788 0.557576 0.703576 Yb\n0.080812 0.866847 0.161623 Yb\n0.148211 0.442424 0.296424 Yb\n0.274857 0.894598 0.549714 Mn\n0.725143 0.105402 0.450285 Mn\n0.428120 0.838767 0.856238 Sn\n0.300399 0.256251 0.600798 Sn\n0.499999 0.500000 -0.000000 Sn\n0.571880 0.161233 0.143761 Sn\n0.699601 0.743749 0.399201 Sn\n",
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{
"id": "jvasp-55660",
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"updated_at": "2022-09-04T14:38:08.116330Z",
"structure_string": "Sb8 Cl4 O10\n1.0\n0.000000 6.265493 0.053829\n5.149485 0.000000 0.000000\n0.000000 -1.461658 -13.607540\nSb Cl O\n8 4 10\ndirect\n0.794213 0.620697 0.702417 Sb\n0.205786 0.120697 0.797583 Sb\n0.205786 0.379304 0.297583 Sb\n0.794213 0.879304 0.202417 Sb\n0.191059 0.721456 0.549341 Sb\n0.808940 0.221456 0.950659 Sb\n0.808941 0.278544 0.450659 Sb\n0.191059 0.778545 0.049341 Sb\n0.497895 0.791954 0.383109 Cl\n0.502104 0.291954 0.116891 Cl\n0.497895 0.708047 0.883109 Cl\n0.502104 0.208046 0.616891 Cl\n0.000000 0.500000 0.000000 O\n0.070891 0.506788 0.417634 O\n0.929108 0.006787 0.082365 O\n0.929108 0.493213 0.582365 O\n0.070891 0.993213 0.917634 O\n0.079554 0.833532 0.710358 O\n0.920445 0.333532 0.789642 O\n0.920445 0.166469 0.289642 O\n0.079554 0.666469 0.210358 O\n-0.000000 0.000000 0.500000 O\n",
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{
"id": "jvasp-13381",
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"updated_at": "2022-09-04T14:38:04.869524Z",
"structure_string": "Na8 Ge4 Se10\n1.0\n7.060311 -0.017385 -0.005334\n1.146499 8.036302 0.009734\n3.497065 2.556672 9.804119\nNa Ge Se\n8 4 10\ndirect\n0.204156 -0.000171 0.592400 Na\n0.795844 0.000170 0.407601 Na\n0.912017 0.520033 0.685342 Na\n0.087983 0.479966 0.314658 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.272645 0.490624 0.896321 Na\n0.727356 0.509375 0.103680 Na\n0.617828 0.840974 0.832688 Ge\n0.382173 0.159025 0.167312 Ge\n0.425718 0.842798 0.230517 Ge\n0.574282 0.157200 0.769483 Ge\n0.253749 0.246403 0.744217 Se\n0.054752 0.245785 0.154228 Se\n0.945249 0.754214 0.845772 Se\n0.647581 0.259118 0.947416 Se\n0.352419 0.740881 0.052584 Se\n0.839318 0.252006 0.568397 Se\n0.160683 0.747993 0.431603 Se\n0.537522 0.744877 0.668939 Se\n0.462479 0.255122 0.331062 Se\n0.746251 0.753596 0.255783 Se\n",
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{
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"created_at": "2022-09-04T14:35:42.758036Z",
"updated_at": "2022-09-04T14:35:42.758059Z",
"structure_string": "Sc10 In8 Rh4\n1.0\n3.348381 0.000000 0.000000\n0.000000 7.678378 -0.000000\n0.000000 -0.000000 17.563295\nSc In Rh\n10 8 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.000000 0.744439 0.779119 Sc\n0.000000 0.255561 0.220881 Sc\n0.000000 0.244439 0.720881 Sc\n0.000000 0.755561 0.279119 Sc\n0.000000 0.875670 0.586056 Sc\n0.000000 0.124330 0.413943 Sc\n0.000000 0.375670 0.913943 Sc\n0.000000 0.624330 0.086057 Sc\n0.500000 0.068534 0.851394 In\n0.500000 0.931466 0.148606 In\n0.500000 0.702824 0.934238 In\n0.500000 0.297176 0.065762 In\n0.500000 0.202824 0.565762 In\n0.500000 0.568534 0.648605 In\n0.500000 0.431466 0.351394 In\n0.500000 0.797176 0.434238 In\n0.500000 0.537541 0.194601 Rh\n0.500000 0.462459 0.805399 Rh\n0.500000 0.037541 0.305399 Rh\n0.500000 0.962459 0.694601 Rh\n",
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{
"id": "jvasp-88049",
"created_at": "2022-09-04T14:35:47.140506Z",
"updated_at": "2022-09-04T14:35:47.140544Z",
"structure_string": "Rb10 Co4 O8\n1.0\n6.970522 0.012241 0.044657\n2.911784 7.566104 4.353746\n-0.040095 0.051503 9.568298\nRb Co O\n10 4 8\ndirect\n0.903529 0.829050 0.779845 Rb\n0.096472 0.170949 0.220157 Rb\n0.897277 0.437620 0.781367 Rb\n0.102723 0.562379 0.218634 Rb\n0.730483 0.050055 0.024409 Rb\n0.269518 0.949944 0.975593 Rb\n0.375536 0.363615 0.634526 Rb\n0.624464 0.636384 0.365476 Rb\n0.619308 0.172487 0.380359 Rb\n0.380693 0.827512 0.619642 Rb\n0.013850 0.209391 0.576445 Co\n0.986150 0.790608 0.423557 Co\n0.616401 0.575866 0.030969 Co\n0.383599 0.424133 0.969033 Co\n0.806012 0.206688 0.680473 O\n0.688792 0.737599 0.045032 O\n0.311208 0.262400 0.954969 O\n0.230793 0.205277 0.483230 O\n0.769207 0.794722 0.516771 O\n0.318691 0.644516 0.952046 O\n0.681309 0.355483 0.047955 O\n0.193989 0.793311 0.319528 O\n",
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{
"id": "jvasp-60852",
"created_at": "2022-09-04T14:35:41.406783Z",
"updated_at": "2022-09-04T14:35:41.406794Z",
"structure_string": "Nd2 Ni5 B4\n1.0\n2.562248 4.895294 0.002173\n-2.562248 4.895294 0.002173\n0.000000 3.951740 5.504567\nNd Ni B\n2 5 4\ndirect\n0.726448 0.726448 0.350201 Nd\n0.273552 0.273552 0.649799 Nd\n0.822544 0.325674 0.130659 Ni\n0.674325 0.177455 0.869340 Ni\n0.177455 0.674325 0.869340 Ni\n0.325674 0.822544 0.130659 Ni\n-0.000000 -0.000000 0.500000 Ni\n0.221739 0.221739 0.160706 B\n0.778260 0.778260 0.839294 B\n0.599040 0.599040 0.862127 B\n0.400960 0.400960 0.137873 B\n",
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{
"id": "jvasp-97695",
"created_at": "2022-09-04T14:35:41.336159Z",
"updated_at": "2022-09-04T14:35:41.336189Z",
"structure_string": "Na16 Ga8 S20\n1.0\n6.119590 0.000000 0.000000\n0.000000 7.973350 -0.171673\n0.000000 0.130092 19.845091\nNa Ga S\n16 8 20\ndirect\n0.743278 0.923083 0.956460 Na\n0.996037 0.114220 0.199732 Na\n0.496037 0.885780 0.300268 Na\n0.003963 0.885780 0.800268 Na\n0.503963 0.114220 0.699732 Na\n0.026223 0.656567 0.215701 Na\n0.973777 0.343432 0.784299 Na\n0.473777 0.656567 0.715701 Na\n0.526223 0.343432 0.284299 Na\n0.540068 0.404060 0.102953 Na\n0.959932 0.404060 0.602953 Na\n0.459932 0.595939 0.897047 Na\n0.756722 0.923083 0.456460 Na\n0.256722 0.076917 0.043541 Na\n0.243278 0.076917 0.543541 Na\n0.040068 0.595940 0.397047 Na\n0.913073 0.344879 0.963735 Ga\n0.933470 0.835057 0.635094 Ga\n0.566530 0.835057 0.135094 Ga\n0.066530 0.164943 0.364906 Ga\n0.413073 0.655121 0.536265 Ga\n0.086927 0.655121 0.036265 Ga\n0.586927 0.344879 0.463735 Ga\n0.433470 0.164943 0.864906 Ga\n0.488570 0.370401 0.791576 S\n0.522745 0.611834 0.424048 S\n0.977255 0.611833 0.924048 S\n0.477255 0.388166 0.575952 S\n0.011430 0.370401 0.291576 S\n0.511430 0.629599 0.208425 S\n0.975695 0.905756 0.326255 S\n0.475695 0.094243 0.173745 S\n0.022745 0.388166 0.075952 S\n0.024305 0.094243 0.673745 S\n0.940609 0.258846 0.470975 S\n0.440609 0.741154 0.029025 S\n0.059391 0.741154 0.529025 S\n0.559391 0.258846 0.970975 S\n0.931325 0.869093 0.097507 S\n0.431325 0.130907 0.402493 S\n0.068676 0.130907 0.902493 S\n0.568676 0.869093 0.597507 S\n0.524305 0.905756 0.826255 S\n0.988570 0.629599 0.708425 S\n",
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{
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"updated_at": "2022-09-04T14:36:04.546816Z",
"structure_string": "Zr4 Cr8 Si10\n1.0\n4.780139 0.000000 -1.339835\n-0.879157 6.879335 -3.136574\n0.013540 0.006150 9.245289\nZr Cr Si\n4 8 10\ndirect\n0.641257 0.263220 0.282514 Zr\n0.858743 0.980706 0.717486 Zr\n0.141257 0.019293 0.282514 Zr\n0.358743 0.736779 0.717486 Zr\n0.558534 0.308533 0.617067 Cr\n0.941466 0.691466 0.382932 Cr\n0.938830 0.686063 0.877660 Cr\n0.061170 0.313937 0.122340 Cr\n0.561169 0.808402 0.122340 Cr\n0.438830 0.191597 0.877660 Cr\n0.441466 0.691466 0.382933 Cr\n0.058533 0.308533 0.617067 Cr\n0.789600 0.580657 0.579201 Si\n0.564388 0.491621 0.128777 Si\n0.435611 0.508379 0.871223 Si\n0.935611 0.362844 0.871223 Si\n0.064388 0.637156 0.128777 Si\n0.710400 0.001456 0.420799 Si\n0.289600 0.998543 0.579201 Si\n0.250000 0.000000 -0.000000 Si\n0.210399 0.419342 0.420799 Si\n0.750000 0.000000 -0.000000 Si\n",
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{
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"structure_string": "Ti4 Cr8 Si10\n1.0\n6.776134 -0.003213 -5.978118\n-0.569256 4.592145 -7.761575\n-0.006577 0.003213 9.036251\nTi Cr Si\n4 8 10\ndirect\n0.742915 0.358093 0.384822 Ti\n0.257083 0.641906 0.615175 Ti\n0.973268 0.858092 0.115175 Ti\n0.026731 0.141907 0.884822 Ti\n0.188528 0.436582 0.751944 Cr\n0.684636 0.936582 0.748052 Cr\n0.315362 0.063417 0.251945 Cr\n0.811471 0.563417 0.248053 Cr\n0.692257 0.942258 0.249998 Cr\n0.692257 0.442258 0.749998 Cr\n0.307741 0.557741 0.249999 Cr\n0.307741 0.057741 0.749999 Cr\n0.352776 0.935240 0.417532 Si\n0.418419 0.212013 0.206406 Si\n0.581579 0.787986 0.793591 Si\n0.005604 0.712012 0.293592 Si\n0.994394 0.287987 0.706405 Si\n-0.000000 0.250000 0.249999 Si\n-0.000001 0.749999 0.749998 Si\n0.517706 0.435241 0.082465 Si\n0.482292 0.564758 0.917532 Si\n0.647223 0.064759 0.582465 Si\n",
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"created_at": "2022-09-04T14:36:30.850409Z",
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"structure_string": "Mg4 H2 O5\n1.0\n1.519999 -2.632716 -0.000000\n1.519999 2.632716 -0.000000\n0.000000 0.000000 12.055698\nMg H O\n4 2 5\ndirect\n0.333333 0.666667 0.899229 Mg\n0.666667 0.333333 0.100771 Mg\n-0.000000 -0.000000 0.696857 Mg\n-0.000000 -0.000000 0.303143 Mg\n0.666667 0.333333 0.472461 H\n0.333333 0.666667 0.527539 H\n0.333333 0.666667 0.201733 O\n0.666667 0.333333 0.798267 O\n0.333333 0.666667 0.608205 O\n0.666667 0.333333 0.391796 O\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "La2 B4 Rh5\n1.0\n4.985445 -0.000000 2.423938\n2.492723 5.041893 1.211969\n0.006413 -0.000000 6.325698\nLa B Rh\n2 4 5\ndirect\n0.143213 0.000000 0.713575 La\n0.856788 0.000000 0.286426 La\n0.208477 0.323291 0.259755 B\n0.791523 0.676708 0.740246 B\n0.468232 0.323291 0.740245 B\n0.531768 0.676708 0.259755 B\n0.250000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 -0.000000 Rh\n-0.000000 0.500000 0.000000 Rh\n0.750000 0.500000 0.500000 Rh\n",
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"density_atomic": 0.06921509177732972,
"volume": 158.9248777620327,
"volume_molar": 8.700618037715952,
"formula_full": "La2 B4 Rh5",
"formula_reduced": "La2B4Rh5",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 3.914170484848485,
"spacegroup": 69
}
]
}