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{
"id": "jvasp-40165",
"created_at": "2022-09-04T14:38:07.913981Z",
"updated_at": "2022-09-04T14:38:07.914003Z",
"structure_string": "Cu4 H12 N4 Cl4\n1.0\n-4.180805 4.180805 4.180805\n-4.180805 -4.180805 -4.180805\n4.180805 -4.180805 4.180805\nCu H N Cl\n4 12 4 4\ndirect\n0.000000 0.243549 0.000000 Cu\n0.499999 0.499999 0.243549 Cu\n0.756450 0.256450 0.256450 Cu\n0.743549 0.000000 0.499999 Cu\n0.134903 0.969470 0.988653 H\n0.646249 0.511345 0.980816 H\n0.488654 0.634903 0.969470 H\n0.853750 0.834568 0.865095 H\n0.019183 0.530528 0.665431 H\n0.365096 0.353750 0.834568 H\n0.165431 0.519182 0.530528 H\n0.030529 0.665431 0.519182 H\n0.480816 0.146249 0.511345 H\n0.334568 0.865095 0.353750 H\n0.011346 0.980816 0.146249 H\n0.469471 0.988653 0.634903 H\n0.499999 0.499999 0.980359 N\n0.000000 0.980359 0.000000 N\n0.480359 0.000000 0.499999 N\n0.019640 0.519639 0.519639 N\n0.499999 0.499999 0.536689 Cl\n0.000000 0.536689 0.000000 Cl\n0.036689 0.000000 0.499999 Cl\n0.463310 0.963310 0.963310 Cl\n",
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{
"id": "jvasp-44778",
"created_at": "2022-09-04T14:38:12.340418Z",
"updated_at": "2022-09-04T14:38:12.340450Z",
"structure_string": "Na12 Ni4 O8\n1.0\n0.000000 5.468900 -0.001220\n6.270475 0.000000 0.000000\n0.000000 -0.002398 -10.718765\nNa Ni O\n12 4 8\ndirect\n0.790949 0.500000 0.084257 Na\n0.629973 0.748544 0.856405 Na\n0.629973 0.251457 0.856405 Na\n0.129974 0.248540 0.643596 Na\n0.129974 0.751460 0.643596 Na\n0.709052 0.500000 0.584261 Na\n0.209051 0.000000 0.915744 Na\n0.870027 0.748543 0.356405 Na\n0.870027 0.251458 0.356405 Na\n0.370026 0.751460 0.143595 Na\n0.370026 0.248541 0.143595 Na\n0.290948 0.000000 0.415739 Na\n0.646985 0.000000 0.616079 Ni\n0.146987 0.500000 0.883922 Ni\n0.853011 0.000000 0.116079 Ni\n0.353014 0.500000 0.383922 Ni\n0.904406 0.500000 0.773497 O\n0.594351 0.000000 0.017652 O\n0.095597 0.000000 0.226506 O\n0.595598 0.500000 0.273495 O\n0.094353 0.500000 0.482348 O\n0.905649 0.000000 0.517652 O\n0.404401 0.000000 0.726506 O\n0.405645 0.500000 0.982348 O\n",
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"volume": 367.5743467815524,
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},
{
"id": "jvasp-25578",
"created_at": "2022-09-04T14:38:13.995997Z",
"updated_at": "2022-09-04T14:38:13.996023Z",
"structure_string": "Hg8 Se4 O12\n1.0\n7.003708 0.000000 3.474640\n3.068316 7.991693 2.611189\n-0.076163 -0.048978 8.949404\nHg Se O\n8 4 12\ndirect\n0.367169 0.224456 0.560858 Hg\n0.652484 0.439141 0.775543 Hg\n0.847518 0.224456 0.560858 Hg\n0.152484 0.775544 0.439141 Hg\n0.867169 0.560858 0.224456 Hg\n0.632833 0.775544 0.439141 Hg\n0.347518 0.560858 0.224456 Hg\n0.132832 0.439141 0.775544 Hg\n0.696872 0.770549 0.835708 Se\n0.196872 0.835708 0.770549 Se\n0.303130 0.229450 0.164291 Se\n0.803130 0.164291 0.229450 Se\n0.386384 0.921316 0.652002 O\n0.040299 0.921316 0.652002 O\n0.175330 0.288160 0.361180 O\n0.540299 0.652002 0.921316 O\n0.675331 0.361180 0.288160 O\n0.824671 0.711839 0.638819 O\n0.959703 0.078683 0.347997 O\n0.613618 0.078683 0.347997 O\n0.113618 0.347997 0.078683 O\n0.886384 0.652002 0.921316 O\n0.324671 0.638819 0.711839 O\n0.459703 0.347997 0.078683 O\n",
"nsites": 24,
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"elements": [
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"density": 6.968568326230552,
"density_atomic": 0.04767581595583176,
"volume": 503.39987934835324,
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"formula_full": "Hg8 Se4 O12",
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"formula_anonymous": "AB2C3",
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{
"id": "jvasp-44392",
"created_at": "2022-09-04T14:38:12.384043Z",
"updated_at": "2022-09-04T14:38:12.384077Z",
"structure_string": "Na4 Mn2 C2 S2 O14\n1.0\n0.000000 5.233973 -0.005974\n6.771147 0.000000 0.000000\n0.000000 -0.029287 -8.991181\nNa Mn C S O\n4 2 2 2 14\ndirect\n0.774094 0.495650 0.209150 Na\n0.774094 0.004351 0.209150 Na\n0.225905 0.504351 0.790850 Na\n0.225905 0.995650 0.790850 Na\n0.230720 0.250000 0.363144 Mn\n0.769279 0.750000 0.636856 Mn\n0.285722 0.250000 0.077694 C\n0.714277 0.750000 0.922305 C\n0.278262 0.750000 0.419908 S\n0.721737 0.250000 0.580091 S\n0.527330 0.750000 0.823324 O\n0.813517 0.072148 0.659010 O\n0.813517 0.427853 0.659010 O\n0.179955 0.750000 0.575700 O\n0.434574 0.250000 0.573733 O\n0.565425 0.750000 0.426266 O\n0.056533 0.250000 0.134701 O\n0.186482 0.572148 0.340990 O\n0.186482 0.927853 0.340990 O\n0.472668 0.250000 0.176675 O\n0.943465 0.750000 0.865299 O\n0.670967 0.750000 0.060621 O\n0.820044 0.250000 0.424300 O\n0.329031 0.250000 0.939379 O\n",
"nsites": 24,
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],
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"density_atomic": 0.07531806713559662,
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"volume_molar": 7.995612459303051,
"formula_full": "Na4 Mn2 C2 S2 O14",
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},
{
"id": "jvasp-119265",
"created_at": "2022-09-04T14:38:28.838754Z",
"updated_at": "2022-09-04T14:38:28.838776Z",
"structure_string": "Li6 Ni4 Sn2 O12\n1.0\n5.873405 0.002175 1.361734\n3.240652 5.799416 -0.597930\n0.000067 0.054989 6.658022\nLi Ni Sn O\n6 4 2 12\ndirect\n0.750220 0.833392 0.335060 Li\n0.249779 0.833279 0.331609 Li\n0.753466 0.500009 0.974805 Li\n0.243256 0.525991 0.981061 Li\n0.756740 0.140679 0.685605 Li\n0.246525 0.166658 0.691860 Li\n0.510563 0.984298 0.993158 Ni\n0.489438 0.682370 0.673508 Ni\n0.005651 0.990377 0.994001 Ni\n0.994349 0.676292 0.672665 Ni\n0.000000 0.333334 0.333333 Sn\n0.500002 0.333333 0.333332 Sn\n0.864748 0.095906 0.351027 O\n0.647976 0.229454 0.006755 O\n0.121245 0.225521 0.006405 O\n0.878758 0.441147 0.660260 O\n0.352024 0.437216 0.659910 O\n0.646937 0.895431 0.675084 O\n0.122147 0.893959 0.669230 O\n0.877852 0.772711 -0.002564 O\n0.353066 0.771236 0.991581 O\n0.628365 0.578036 0.330468 O\n0.135251 0.570765 0.315639 O\n0.371634 0.088633 0.336198 O\n",
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],
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"formula_full": "Li6 Ni4 Sn2 O12",
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},
{
"id": "jvasp-22958",
"created_at": "2022-09-04T14:38:28.863216Z",
"updated_at": "2022-09-04T14:38:28.863243Z",
"structure_string": "K4 Sm4 F16\n1.0\n3.690019 -0.000000 0.000000\n-0.000000 6.194168 0.000000\n0.000000 0.000000 15.468332\nK Sm F\n4 4 16\ndirect\n0.750000 0.224016 0.701854 K\n0.250000 0.775984 0.298146 K\n0.750000 0.724017 0.798146 K\n0.250000 0.275984 0.201854 K\n0.250000 0.248792 0.939837 Sm\n0.750000 0.751208 0.060163 Sm\n0.250000 0.748792 0.560163 Sm\n0.750000 0.251208 0.439837 Sm\n0.750000 0.004605 0.558173 F\n0.250000 0.995395 0.441827 F\n0.250000 0.363745 0.537616 F\n0.750000 0.636255 0.462384 F\n0.250000 0.863745 0.962384 F\n0.750000 0.136255 0.037616 F\n0.250000 0.395399 0.366578 F\n0.750000 0.089988 0.307424 F\n0.250000 0.895399 0.133422 F\n0.750000 0.104601 0.866578 F\n0.250000 0.495395 0.058173 F\n0.250000 0.910013 0.692575 F\n0.750000 0.589988 0.192575 F\n0.250000 0.410012 0.807424 F\n0.750000 0.604601 0.633422 F\n0.750000 0.504605 0.941827 F\n",
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},
{
"id": "jvasp-42987",
"created_at": "2022-09-04T14:38:13.841171Z",
"updated_at": "2022-09-04T14:38:13.841203Z",
"structure_string": "Mn1 Sb3 P4 O16\n1.0\n0.000000 4.933446 0.205151\n6.581481 0.000000 0.000000\n0.000000 -0.667833 -9.798237\nMn Sb P O\n1 3 4 16\ndirect\n0.806641 0.500000 0.294432 Mn\n0.176270 0.000000 0.689672 Sb\n0.270303 0.000000 0.175062 Sb\n0.760307 0.500000 0.841330 Sb\n0.163485 0.500000 0.593565 P\n0.245926 0.500000 0.105597 P\n0.764631 0.000000 0.912615 P\n0.819581 0.000000 0.390311 P\n0.677766 0.804148 0.326926 O\n0.884584 0.500000 0.655110 O\n0.562592 0.500000 0.126735 O\n0.882699 0.179709 0.831391 O\n0.882699 0.820291 0.831391 O\n0.871904 0.000000 0.064288 O\n0.162874 0.500000 0.948540 O\n0.126257 0.000000 0.362543 O\n0.121958 0.318376 0.176792 O\n0.454038 0.000000 0.901894 O\n0.677766 0.195852 0.326926 O\n0.331596 0.688437 0.641953 O\n0.331596 0.311563 0.641953 O\n0.087468 0.500000 0.436610 O\n0.121958 0.681623 0.176792 O\n0.815118 0.000000 0.547582 O\n",
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{
"id": "jvasp-101276",
"created_at": "2022-09-04T14:38:13.897698Z",
"updated_at": "2022-09-04T14:38:13.897720Z",
"structure_string": "Zn12 Si4 Ni8\n1.0\n6.589235 -0.000000 3.804296\n2.196412 6.212391 3.804296\n-0.000000 -0.000000 7.608594\nZn Si Ni\n12 4 8\ndirect\n0.939647 0.310354 0.939646 Zn\n0.939647 0.939646 0.310354 Zn\n0.310354 0.310354 0.939646 Zn\n0.060354 0.689646 0.689646 Zn\n0.310354 0.939646 0.939646 Zn\n0.689647 0.060354 0.689646 Zn\n0.689647 0.689646 0.060354 Zn\n0.060354 0.060354 0.689646 Zn\n0.060354 0.689646 0.060354 Zn\n0.310354 0.939646 0.310354 Zn\n0.939647 0.310354 0.310354 Zn\n0.689647 0.060354 0.060354 Zn\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.288251 0.288251 0.635249 Ni\n0.635249 0.288251 0.288251 Ni\n0.288251 0.288251 0.288251 Ni\n0.364751 0.711749 0.711749 Ni\n0.288251 0.635249 0.288251 Ni\n0.711749 0.711749 0.364752 Ni\n0.711749 0.364751 0.711749 Ni\n0.711749 0.711749 0.711749 Ni\n",
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{
"id": "jvasp-59035",
"created_at": "2022-09-04T14:38:20.069985Z",
"updated_at": "2022-09-04T14:38:20.070003Z",
"structure_string": "K4 Au4 Br16\n1.0\n0.000000 9.008381 0.088585\n6.634141 0.000000 0.000000\n0.000000 -1.778078 -12.749240\nK Au Br\n4 4 16\ndirect\n0.203796 0.557674 0.181318 K\n0.203796 0.942325 0.681318 K\n0.796204 0.442325 0.818683 K\n0.796204 0.057675 0.318683 K\n0.500000 0.500000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n-0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.493954 0.340413 0.325796 Br\n0.506045 0.840413 0.174205 Br\n0.096561 0.442578 0.688232 Br\n0.903439 0.942578 0.811768 Br\n0.903439 0.557422 0.311768 Br\n0.096561 0.057422 0.188232 Br\n0.856869 0.798190 0.544656 Br\n0.333767 0.726417 0.921344 Br\n0.143130 0.201810 0.455344 Br\n0.856870 0.701810 0.044656 Br\n0.493954 0.159587 0.825796 Br\n0.333767 0.773582 0.421344 Br\n0.666232 0.273582 0.078657 Br\n0.666232 0.226417 0.578657 Br\n0.143130 0.298190 0.955344 Br\n0.506045 0.659587 0.674205 Br\n",
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{
"id": "jvasp-59266",
"created_at": "2022-09-04T14:38:13.760296Z",
"updated_at": "2022-09-04T14:38:13.760321Z",
"structure_string": "Li8 H8 S8\n1.0\n3.904391 -0.000000 0.000000\n0.000000 7.804094 0.000000\n0.000000 0.000000 12.158318\nLi H S\n8 8 8\ndirect\n0.500088 0.501286 0.375014 Li\n0.499911 0.498714 0.624986 Li\n0.500088 0.498714 0.875014 Li\n0.499911 0.001286 0.375014 Li\n0.499911 0.998713 0.875014 Li\n0.499911 0.501286 0.124986 Li\n0.500088 0.998713 0.624986 Li\n0.500088 0.001286 0.124986 Li\n0.000000 0.187003 0.750000 H\n0.000000 0.812997 0.250000 H\n0.000000 0.687002 0.750000 H\n0.000000 0.312997 0.250000 H\n0.881786 0.750000 0.000000 H\n0.881786 0.250000 0.500000 H\n0.118213 0.250000 0.000000 H\n0.118213 0.750000 0.500000 H\n0.464249 0.750000 0.500000 S\n0.535751 0.750000 0.000000 S\n0.535751 0.250000 0.500000 S\n0.464249 0.250000 0.000000 S\n0.000000 0.486146 0.250000 S\n0.000000 0.513853 0.750000 S\n0.000000 0.986146 0.250000 S\n0.000000 0.013854 0.750000 S\n",
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{
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"created_at": "2022-09-04T14:38:07.481429Z",
"updated_at": "2022-09-04T14:38:07.481448Z",
"structure_string": "V4 P4 O16\n1.0\n4.725007 -0.000000 0.000000\n0.000000 6.462651 0.000000\n0.000000 0.000000 8.720183\nV P O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.522370 0.750000 0.177020 P\n0.022369 0.250000 0.322980 P\n0.977631 0.750000 0.677020 P\n0.477631 0.250000 0.822980 P\n0.791069 0.250000 0.882012 O\n0.944704 0.750000 0.856783 O\n0.444704 0.250000 0.643217 O\n0.291069 0.750000 0.617987 O\n0.833247 0.551820 0.621403 O\n0.833247 0.948179 0.621403 O\n0.166754 0.051821 0.378597 O\n0.055296 0.250000 0.143217 O\n0.708931 0.250000 0.382012 O\n0.555297 0.750000 0.356783 O\n0.333246 0.448179 0.878597 O\n0.208931 0.750000 0.117988 O\n0.666754 0.551820 0.121403 O\n0.666754 0.948179 0.121403 O\n0.166754 0.448179 0.378597 O\n0.333246 0.051821 0.878597 O\n",
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{
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"created_at": "2022-09-04T14:38:13.713509Z",
"updated_at": "2022-09-04T14:38:13.713530Z",
"structure_string": "Nd4 Ta4 O16\n1.0\n0.000000 7.642263 -0.007688\n5.515210 0.000000 0.000000\n0.000000 -1.324997 -7.643158\nNd Ta O\n4 4 16\ndirect\n0.348209 0.223401 0.101346 Nd\n0.651791 0.723401 0.398655 Nd\n0.651791 0.776599 0.898655 Nd\n0.348208 0.276599 0.601346 Nd\n0.165418 0.730857 0.306122 Ta\n0.834581 0.230857 0.193878 Ta\n0.834581 0.269143 0.693879 Ta\n0.165418 0.769143 0.806122 Ta\n0.939826 0.907007 0.300565 O\n0.060174 0.407007 0.199436 O\n0.166202 0.647864 0.556819 O\n0.833797 0.147865 0.943182 O\n0.833798 0.352135 0.443182 O\n0.166202 0.852135 0.056818 O\n0.384238 0.513379 0.330539 O\n0.331560 0.991048 0.371090 O\n0.615761 0.486621 0.669461 O\n0.384238 0.986621 0.830540 O\n0.939825 0.592993 0.800565 O\n0.668439 0.491048 0.128910 O\n0.668439 0.008952 0.628911 O\n0.331560 0.508952 0.871090 O\n0.615762 0.013379 0.169461 O\n0.060174 0.092993 0.699436 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Ta",
"O"
],
"chemical_system": "Nd-O-Ta",
"density": 8.022973304166642,
"density_atomic": 0.0744866837465233,
"volume": 322.2052425057816,
"volume_molar": 8.0848555165823,
"formula_full": "Nd4 Ta4 O16",
"formula_reduced": "NdTaO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.754489116666667,
"spacegroup": 14
}
]
}