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{
"id": "jvasp-44490",
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{
"id": "jvasp-40127",
"created_at": "2022-09-04T14:37:17.620487Z",
"updated_at": "2022-09-04T14:37:17.620519Z",
"structure_string": "Ba4 Y2 B4 Cl2 O12\n1.0\n0.000000 6.467086 0.040412\n5.345205 0.000000 0.000000\n0.000000 -1.222380 -11.251748\nBa Y B Cl O\n4 2 4 2 12\ndirect\n0.092246 0.750001 0.705861 Ba\n0.907755 0.250000 0.294139 Ba\n0.340720 0.750001 0.073961 Ba\n0.659280 0.250000 0.926040 Ba\n0.346771 0.750001 0.413422 Y\n0.653230 0.250000 0.586578 Y\n0.376646 0.250000 0.225984 B\n0.623355 0.750001 0.774016 B\n0.789386 0.750001 0.427032 B\n0.210614 0.250000 0.572969 B\n0.149324 0.250000 0.913206 Cl\n0.850676 0.750001 0.086794 Cl\n0.524449 0.250000 0.146945 O\n0.291631 0.471748 0.262726 O\n0.708369 0.971748 0.737274 O\n0.708369 0.528253 0.737274 O\n0.291631 0.028253 0.262726 O\n0.675045 0.530824 0.434626 O\n0.324955 0.030824 0.565374 O\n0.324955 0.469177 0.565374 O\n0.675045 0.969177 0.434626 O\n0.992221 0.750001 0.406118 O\n0.007780 0.250000 0.593882 O\n0.475552 0.750001 0.853055 O\n",
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{
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"created_at": "2022-09-04T14:37:12.167943Z",
"updated_at": "2022-09-04T14:37:12.167959Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.503882 -0.026666 0.004969\n0.136611 5.607530 -0.031678\n0.182629 0.054101 10.191078\nMn O F\n8 8 8\ndirect\n0.997106 0.843403 0.388752 Mn\n0.003421 0.146313 0.630244 Mn\n0.036558 0.829148 0.889417 Mn\n0.018828 0.154932 0.138811 Mn\n0.513373 0.653679 0.117609 Mn\n0.502417 0.650069 0.615281 Mn\n0.534903 0.383591 0.861854 Mn\n0.502550 0.344551 0.360192 Mn\n0.712784 0.379722 0.201348 O\n0.708758 0.607800 0.449062 O\n0.741871 0.389907 0.702405 O\n0.738144 0.620610 0.957956 O\n0.292553 0.616078 0.785010 O\n0.215944 0.114613 0.301282 O\n0.230665 0.886377 0.048874 O\n0.208178 0.875789 0.547221 O\n0.263316 0.117615 0.797764 F\n0.246704 0.374935 0.524248 F\n0.233966 0.616154 0.269902 F\n0.266367 0.380508 0.019570 F\n0.780121 0.889306 0.729539 F\n0.776607 0.134630 0.958881 F\n0.749651 0.884264 0.228113 F\n0.725211 0.105993 0.476669 F\n",
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{
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"created_at": "2022-09-04T14:37:28.817682Z",
"updated_at": "2022-09-04T14:37:28.817710Z",
"structure_string": "Sr2 Te6 O16\n1.0\n6.893352 -0.000000 0.000000\n0.000000 6.893352 0.000000\n0.000000 0.000000 6.850059\nSr Te O\n2 6 16\ndirect\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.779982 0.561757 0.000000 Te\n0.561757 0.220017 0.500000 Te\n0.438243 0.779982 0.500000 Te\n0.220017 0.438243 0.000000 Te\n0.500000 0.000000 0.000000 Te\n-0.000000 0.500000 0.500000 Te\n0.589308 0.190436 0.193882 O\n0.809564 0.589308 0.693882 O\n0.809564 0.589308 0.306118 O\n0.589308 0.190436 0.806118 O\n0.410692 0.809564 0.806118 O\n0.190436 0.410692 0.306118 O\n0.242943 0.117227 0.000000 O\n0.045236 0.678426 0.000000 O\n0.882773 0.242943 0.500000 O\n0.757056 0.882773 0.000000 O\n0.410692 0.809564 0.193882 O\n0.678426 0.954764 0.500000 O\n0.321574 0.045236 0.500000 O\n0.954764 0.321574 0.000000 O\n0.117227 0.757056 0.500000 O\n0.190436 0.410692 0.693882 O\n",
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{
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"created_at": "2022-09-04T14:38:11.614896Z",
"updated_at": "2022-09-04T14:38:11.614918Z",
"structure_string": "Dy16 Cd4 Co4\n1.0\n8.146270 -0.000000 4.703252\n2.715423 7.680377 4.703252\n-0.000000 -0.000000 9.406502\nDy Cd Co\n16 4 4\ndirect\n0.346646 0.346647 0.346646 Dy\n0.188410 0.811590 0.811589 Dy\n0.346646 0.960062 0.346646 Dy\n0.188410 0.188410 0.811589 Dy\n0.562243 0.937757 0.562243 Dy\n0.811590 0.188410 0.188410 Dy\n0.937756 0.562244 0.937756 Dy\n0.937756 0.937757 0.562243 Dy\n0.937756 0.562244 0.562243 Dy\n0.562243 0.937757 0.937756 Dy\n0.346646 0.346647 0.960061 Dy\n0.960061 0.346647 0.346646 Dy\n0.562243 0.562244 0.937756 Dy\n0.811589 0.811590 0.188410 Dy\n0.811590 0.188410 0.811589 Dy\n0.188410 0.811590 0.188410 Dy\n0.581089 0.581089 0.581089 Cd\n0.581089 0.256733 0.581089 Cd\n0.581089 0.581089 0.256733 Cd\n0.256733 0.581089 0.581089 Cd\n0.577192 0.140936 0.140936 Co\n0.140936 0.140936 0.577192 Co\n0.140936 0.140936 0.140936 Co\n0.140935 0.577192 0.140936 Co\n",
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{
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"created_at": "2022-09-04T14:37:30.494404Z",
"updated_at": "2022-09-04T14:37:30.494435Z",
"structure_string": "Th2 Co18 Si4\n1.0\n5.686965 -0.000000 2.593054\n2.843483 6.851425 1.296527\n0.001013 -0.000000 7.530499\nTh Co Si\n2 18 4\ndirect\n0.124999 0.750000 0.250000 Th\n0.875000 0.250000 0.750000 Th\n0.375000 0.250000 0.750000 Co\n0.690400 0.668873 0.581939 Co\n0.058789 0.168872 0.081939 Co\n0.309600 0.331128 0.418061 Co\n0.640728 0.418061 0.168872 Co\n0.227661 0.081939 0.331128 Co\n0.941211 0.418061 0.331127 Co\n0.772339 0.168872 0.418061 Co\n0.359272 0.331128 0.081939 Co\n0.690401 0.081939 0.168872 Co\n0.941211 0.831128 0.918061 Co\n0.359272 0.581939 0.831128 Co\n0.772338 0.918062 0.668872 Co\n0.058788 0.581939 0.668873 Co\n0.227660 0.831128 0.581939 Co\n0.640727 0.668873 0.918061 Co\n0.625000 0.750000 0.250000 Co\n0.309599 0.918062 0.831128 Co\n0.500000 0.000000 -0.000000 Si\n-0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n",
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"created_at": "2022-09-04T14:37:33.213048Z",
"updated_at": "2022-09-04T14:37:33.213064Z",
"structure_string": "Ce3 Zr5 O16\n1.0\n7.456651 -0.043368 0.000000\n-0.043365 7.457127 0.000000\n0.000000 0.000000 5.317241\nCe Zr O\n3 5 16\ndirect\n0.005925 0.994069 0.999991 Ce\n0.750000 0.250000 0.500016 Ce\n0.494074 0.505931 0.999991 Ce\n0.250000 0.250000 0.498250 Zr\n0.999051 0.499038 0.000029 Zr\n0.250000 0.750000 0.500005 Zr\n0.500948 0.000962 0.000029 Zr\n0.749999 0.750000 0.501721 Zr\n0.473379 0.771811 0.214122 O\n0.739224 0.521446 0.276251 O\n0.729819 0.005958 0.777906 O\n0.478541 0.260792 0.723763 O\n0.505952 0.229841 0.222106 O\n0.760775 0.978554 0.276251 O\n0.228172 0.526635 0.785863 O\n0.271827 0.973365 0.785863 O\n0.026620 0.728189 0.214122 O\n0.267856 0.489390 0.303856 O\n0.510611 0.732108 0.696115 O\n0.021459 0.239208 0.723763 O\n0.994047 0.270158 0.222106 O\n0.232143 0.010610 0.303857 O\n0.989388 0.767893 0.696115 O\n0.770181 0.494042 0.777906 O\n",
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"structure_string": "Sc4 Ni4 B16\n1.0\n3.272956 0.000000 0.000000\n0.000000 5.783416 -0.000000\n0.000000 0.000000 11.216229\nSc Ni B\n4 4 16\ndirect\n0.000000 0.126934 0.150545 Sc\n0.000000 0.873067 0.849455 Sc\n0.000000 0.626934 0.349455 Sc\n0.000000 0.373067 0.650545 Sc\n0.000000 0.135318 0.410937 Ni\n0.000000 0.864683 0.589063 Ni\n0.000000 0.635318 0.089063 Ni\n0.000000 0.364682 0.910937 Ni\n0.500001 0.633989 0.532134 B\n0.500001 0.366012 0.467867 B\n0.500001 0.210634 0.813571 B\n0.500001 0.789366 0.186429 B\n0.500001 0.710635 0.686429 B\n0.500001 0.289366 0.313571 B\n0.500001 0.383817 0.049183 B\n0.500001 0.478075 0.194001 B\n0.500001 0.883818 0.450817 B\n0.500001 0.116183 0.549183 B\n0.500001 0.866012 0.032134 B\n0.500001 0.521926 0.805999 B\n0.500001 0.978075 0.305999 B\n0.500001 0.021926 0.694001 B\n0.500001 0.616183 0.950817 B\n0.500001 0.133989 0.967867 B\n",
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"structure_string": "Mn3 Cr2 Co3 O16\n1.0\n5.624928 -0.012678 -0.022173\n-2.823442 4.890179 0.000029\n-0.035792 -0.020590 8.652552\nMn Cr Co O\n3 2 3 16\ndirect\n0.662292 0.831154 0.213826 Mn\n0.831796 0.663108 0.713163 Mn\n0.831790 0.168701 0.713168 Mn\n0.326374 0.663198 0.493126 Cr\n0.659943 0.329982 0.997927 Cr\n0.168801 0.832671 0.208759 Co\n0.168801 0.336148 0.208760 Co\n0.336198 0.168105 0.708354 Co\n0.828208 0.656818 0.098414 O\n0.668955 0.334487 0.597125 O\n0.519766 0.043265 0.839267 O\n0.519768 0.476514 0.839263 O\n0.660598 0.830309 0.597110 O\n0.341250 0.170637 0.100421 O\n0.478455 0.519205 0.340032 O\n0.003701 0.001854 0.316923 O\n0.170588 0.340161 0.598749 O\n0.000976 0.000493 0.820477 O\n0.964117 0.482066 0.840758 O\n0.332308 0.666167 0.098108 O\n0.048067 0.524038 0.334803 O\n0.170590 0.830444 0.598747 O\n0.478459 0.959266 0.340027 O\n0.828210 0.171411 0.098415 O\n",
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"structure_string": "Ba2 U2 Si4 O16\n1.0\n5.400316 0.000000 -1.870574\n0.000000 7.690548 0.000000\n0.005339 0.000000 8.746011\nBa U Si O\n2 2 4 16\ndirect\n0.789486 0.250000 0.578971 Ba\n0.210515 0.750000 0.421029 Ba\n0.121600 0.250000 0.243202 U\n0.878401 0.750000 0.756799 U\n0.595803 0.959614 0.191606 Si\n0.404198 0.040387 0.808394 Si\n0.595803 0.540387 0.191606 Si\n0.404198 0.459613 0.808394 Si\n0.765333 0.750000 0.530664 O\n0.127684 0.538520 0.718437 O\n0.500000 0.500000 0.000000 O\n0.393259 0.250000 0.786516 O\n0.234668 0.250000 0.469337 O\n0.590754 0.538520 0.718437 O\n0.409247 0.461480 0.281564 O\n0.009730 0.250000 0.019460 O\n0.872317 0.038520 0.281564 O\n0.409247 0.038520 0.281564 O\n0.500000 0.000000 0.000000 O\n0.127684 0.961480 0.718437 O\n0.990271 0.750000 0.980540 O\n0.872317 0.461480 0.281564 O\n0.590754 0.961480 0.718437 O\n0.606742 0.750000 0.213484 O\n",
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"volume": 363.3107941140902,
"volume_molar": 9.11628642409346,
"formula_full": "Ba2 U2 Si4 O16",
"formula_reduced": "BaU(SiO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.9172205975,
"spacegroup": 63
},
{
"id": "jvasp-49723",
"created_at": "2022-09-04T14:37:16.960397Z",
"updated_at": "2022-09-04T14:37:16.960415Z",
"structure_string": "Ca12 Mn2 N10\n1.0\n3.099810 -5.369027 0.000000\n3.099810 5.369027 0.000000\n0.000000 0.000000 12.272874\nCa Mn N\n12 2 10\ndirect\n0.605605 0.605605 0.881128 Ca\n-0.000000 0.394395 0.881128 Ca\n0.394395 -0.000000 0.618872 Ca\n0.605605 0.605605 0.618872 Ca\n0.394395 0.394395 0.118872 Ca\n0.605605 -0.000000 0.118872 Ca\n0.394395 0.394395 0.381128 Ca\n0.605605 -0.000000 0.381128 Ca\n-0.000000 0.394395 0.618872 Ca\n-0.000000 0.605605 0.118872 Ca\n0.394395 -0.000000 0.881128 Ca\n-0.000000 0.605605 0.381128 Ca\n0.000000 0.000000 0.750000 Mn\n0.000000 0.000000 0.250000 Mn\n0.287316 -0.000000 0.250000 N\n0.666667 0.333333 0.000000 N\n0.333333 0.666667 0.500000 N\n0.333333 0.666667 0.000000 N\n0.712684 -0.000000 0.750000 N\n-0.000000 0.287316 0.250000 N\n-0.000000 0.712684 0.750000 N\n0.712684 0.712684 0.250000 N\n0.666667 0.333333 0.500000 N\n0.287316 0.287316 0.750000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"N"
],
"chemical_system": "Ca-Mn-N",
"density": 2.970897720118662,
"density_atomic": 0.058749517960243094,
"volume": 408.51399012739563,
"volume_molar": 10.250536462401778,
"formula_full": "Ca12 Mn2 N10",
"formula_reduced": "Ca6MnN5",
"formula_anonymous": "AB5C6",
"energy_above_hull": 2.696763000948276,
"spacegroup": 193
}
]
}