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{
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"structure_string": "Cu6 H4 C4 O16\n1.0\n4.930183 0.000000 -0.135691\n0.000000 5.872879 0.000000\n0.163218 0.000000 10.505212\nCu H C O\n6 4 4 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.752005 0.001940 0.415292 Cu\n0.247995 0.501940 0.084708 Cu\n0.247995 -0.001940 0.584708 Cu\n0.752005 0.498060 0.915292 Cu\n0.000000 0.500000 0.500000 Cu\n0.198799 0.700621 0.871233 H\n0.801201 0.200621 0.628767 H\n0.801201 0.299380 0.128767 H\n0.198798 0.799380 0.371233 H\n0.666565 0.806048 0.184251 C\n0.333435 0.193952 0.815749 C\n0.666565 0.693952 0.684251 C\n0.333434 0.306048 0.315749 C\n0.560975 0.797077 0.296018 O\n0.439025 0.297077 0.203982 O\n0.454283 0.280617 0.914476 O\n0.545717 0.780617 0.585524 O\n0.545716 0.719383 0.085524 O\n0.454283 0.219383 0.414476 O\n0.899732 0.593884 0.671056 O\n0.899732 0.906117 0.171056 O\n0.076953 0.689125 0.945319 O\n0.923047 0.189125 0.554681 O\n0.923047 0.310875 0.054681 O\n0.076953 0.810875 0.445319 O\n0.439025 0.202923 0.703982 O\n0.560975 0.702923 0.796018 O\n0.100268 0.093883 0.828944 O\n0.100267 0.406117 0.328944 O\n",
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{
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"structure_string": "Ca2 Sm4 S8\n1.0\n7.339086 0.016196 0.000000\n-2.431093 6.924754 0.000000\n-2.453997 -3.470476 5.982988\nCa Sm S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Ca\n0.875000 0.125000 0.750000 Ca\n0.121619 0.749999 0.871620 Sm\n0.250000 0.621619 0.371620 Sm\n0.378381 0.250000 0.628381 Sm\n0.750001 0.878380 0.128380 Sm\n0.003919 0.859099 0.501743 S\n0.002176 0.357356 0.498257 S\n0.496081 0.997824 0.855181 S\n0.140900 0.142643 0.144819 S\n0.359100 0.503919 0.001743 S\n0.642644 0.640900 0.644819 S\n0.497825 0.996081 0.355181 S\n0.857357 0.502175 0.998257 S\n",
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"structure_string": "Ag6 P3 H3 O12\n1.0\n6.424635 -0.000000 0.000000\n-3.212317 5.563896 0.000000\n-0.000000 0.000000 8.512652\nAg P H O\n6 3 3 12\ndirect\n0.137097 0.074300 0.005714 Ag\n0.925700 0.062798 0.339048 Ag\n0.937201 0.862904 0.672381 Ag\n0.605977 0.793777 0.001007 Ag\n0.206223 0.812200 0.334340 Ag\n0.187800 0.394023 0.667673 Ag\n0.991950 0.503280 0.997505 P\n0.496720 0.488672 0.330839 P\n0.511328 0.008049 0.664172 P\n0.698714 0.372370 0.493390 H\n0.627630 0.326345 0.826723 H\n0.673655 0.301286 0.160056 H\n0.702384 0.169343 0.543533 O\n0.154183 0.413576 0.923434 O\n0.586424 0.740608 0.256768 O\n0.259392 0.845818 0.590101 O\n0.150763 0.748050 0.080764 O\n0.597285 0.849238 0.747430 O\n0.251950 0.402714 0.414097 O\n0.833215 0.302256 0.121386 O\n0.697743 0.530960 0.454720 O\n0.469040 0.166785 0.788053 O\n0.830656 0.533042 0.876867 O\n0.466959 0.297616 0.210200 O\n",
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{
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"structure_string": "Sr4 Pb4 O12\n1.0\n5.925384 -0.000000 0.000000\n-0.000000 6.093364 0.000000\n0.000000 0.000000 8.427616\nSr Pb O\n4 4 12\ndirect\n0.986031 0.447270 0.250000 Sr\n0.486032 0.052730 0.750000 Sr\n0.513968 0.947270 0.250000 Sr\n0.013968 0.552729 0.750000 Sr\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 Pb\n0.603684 0.458911 0.750000 O\n0.103684 0.041088 0.250000 O\n0.198789 0.297312 0.945741 O\n0.698788 0.202688 0.054260 O\n0.301211 0.797312 0.554260 O\n0.698788 0.202688 0.445741 O\n0.801211 0.702687 0.054260 O\n0.301211 0.797312 0.945741 O\n0.396315 0.541088 0.250000 O\n0.198789 0.297312 0.554260 O\n0.801211 0.702687 0.445741 O\n0.896315 0.958911 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:36:03.479692Z",
"updated_at": "2022-09-04T14:36:03.479735Z",
"structure_string": "Tb4 Ta4 O16\n1.0\n0.000000 7.545473 -0.045020\n5.356659 0.000000 0.000000\n0.000000 -1.132597 -7.521419\nTb Ta O\n4 4 16\ndirect\n0.353975 0.277793 0.608451 Tb\n0.353975 0.222207 0.108451 Tb\n0.646024 0.777793 0.891549 Tb\n0.646024 0.722207 0.391549 Tb\n0.164253 0.771638 0.813202 Ta\n0.164253 0.728362 0.313202 Ta\n0.835746 0.271638 0.686798 Ta\n0.835746 0.228362 0.186798 Ta\n0.832476 0.371286 0.436622 O\n0.832476 0.128714 0.936622 O\n0.671514 0.498296 0.120526 O\n0.611176 0.009959 0.169352 O\n0.671513 0.001704 0.620526 O\n0.611175 0.490041 0.669352 O\n0.388824 0.509959 0.330648 O\n0.167523 0.871286 0.063378 O\n0.388824 0.990041 0.830648 O\n0.328486 0.501704 0.879474 O\n0.932929 0.598850 0.810494 O\n0.167523 0.628714 0.563378 O\n0.067071 0.401150 0.189506 O\n0.067071 0.098850 0.689506 O\n0.328486 0.998296 0.379474 O\n0.932929 0.901150 0.310494 O\n",
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"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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"structure_string": "Li2 B12 H20 O4\n1.0\n4.463736 5.388645 0.022094\n-4.463736 5.388645 0.022094\n0.000000 3.479410 6.338312\nLi B H O\n2 12 20 4\ndirect\n0.361685 0.361685 0.516568 Li\n0.638315 0.638315 0.483431 Li\n0.798292 0.997148 0.221203 B\n0.949271 0.949271 0.810602 B\n0.823865 0.823865 0.084162 B\n0.176134 0.176134 0.915836 B\n0.090988 0.768694 0.968311 B\n0.050729 0.050729 0.189396 B\n0.909012 0.231305 0.031688 B\n0.768694 0.090988 0.968311 B\n0.997148 0.798292 0.221203 B\n0.201707 0.002851 0.778795 B\n0.002851 0.201707 0.778795 B\n0.231305 0.909012 0.031688 B\n0.603681 0.155403 0.946320 H\n0.087089 0.087089 0.322093 H\n0.912910 0.912910 0.677905 H\n0.698233 0.698233 0.145434 H\n0.301767 0.301767 0.854565 H\n0.155403 0.603681 0.946320 H\n0.396318 0.844596 0.053678 H\n0.844596 0.396318 0.053678 H\n0.992568 0.654111 0.379175 H\n0.721860 0.546523 0.830881 H\n0.007432 0.345889 0.620823 H\n0.654111 0.992568 0.379175 H\n0.453477 0.278140 0.169117 H\n0.546523 0.721860 0.830881 H\n0.278140 0.453477 0.169117 H\n0.757584 0.300958 0.376982 H\n0.699042 0.242416 0.623016 H\n0.242416 0.699042 0.623016 H\n0.300958 0.757584 0.376982 H\n0.345889 0.007432 0.620823 H\n0.376025 0.376025 0.242212 O\n0.337911 0.662089 0.499999 O\n0.662089 0.337911 0.499999 O\n0.623975 0.623975 0.757786 O\n",
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"structure_string": "Li2 B12 H20 O4\n1.0\n4.464199 5.387480 0.018070\n-4.464199 5.387480 0.018070\n0.000000 3.480553 6.336140\nLi B H O\n2 12 20 4\ndirect\n0.361669 0.361669 0.516499 Li\n0.638330 0.638330 0.483501 Li\n0.798324 0.997157 0.221169 B\n0.949248 0.949248 0.810555 B\n0.823867 0.823867 0.084070 B\n0.176133 0.176133 0.915930 B\n0.090962 0.768707 0.968265 B\n0.050752 0.050752 0.189445 B\n0.909037 0.231293 0.031735 B\n0.768707 0.090962 0.968265 B\n0.997157 0.798324 0.221169 B\n0.201676 0.002843 0.778831 B\n0.002843 0.201676 0.778831 B\n0.231293 0.909037 0.031735 B\n0.603705 0.155356 0.946239 H\n0.087133 0.087133 0.322173 H\n0.912867 0.912867 0.677827 H\n0.698236 0.698236 0.145293 H\n0.301763 0.301763 0.854707 H\n0.155356 0.603705 0.946239 H\n0.396295 0.844644 0.053761 H\n0.844644 0.396295 0.053761 H\n0.992587 0.654158 0.379116 H\n0.721855 0.546534 0.830989 H\n0.007413 0.345841 0.620883 H\n0.654158 0.992587 0.379116 H\n0.453465 0.278145 0.169011 H\n0.546534 0.721855 0.830989 H\n0.278145 0.453465 0.169011 H\n0.757523 0.300956 0.376994 H\n0.699044 0.242476 0.623006 H\n0.242476 0.699044 0.623006 H\n0.300956 0.757523 0.376994 H\n0.345841 0.007413 0.620883 H\n0.376007 0.376007 0.242136 O\n0.337940 0.662059 0.500000 O\n0.662059 0.337940 0.500000 O\n0.623993 0.623993 0.757864 O\n",
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{
"id": "jvasp-11396",
"created_at": "2022-09-04T14:38:34.536480Z",
"updated_at": "2022-09-04T14:38:34.536516Z",
"structure_string": "Sr4 Mg4 Si4\n1.0\n4.597113 0.000000 0.000000\n0.000000 7.802468 0.000000\n0.000000 0.000000 8.481038\nSr Mg Si\n4 4 4\ndirect\n0.250000 0.014401 0.184141 Sr\n0.250000 0.514401 0.315859 Sr\n0.749999 0.485599 0.684141 Sr\n0.749999 0.985599 0.815859 Sr\n0.749999 0.355198 0.065163 Mg\n0.250000 0.644802 0.934837 Mg\n0.749999 0.855198 0.434837 Mg\n0.250000 0.144802 0.565163 Mg\n0.749999 0.218843 0.391249 Si\n0.250000 0.281157 0.891249 Si\n0.250000 0.781158 0.608752 Si\n0.749999 0.718843 0.108752 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Si"
],
"chemical_system": "Mg-Si-Sr",
"density": 3.05705682076497,
"density_atomic": 0.03944709823690406,
"volume": 304.2048854375201,
"volume_molar": 15.266371999870168,
"formula_full": "Sr4 Mg4 Si4",
"formula_reduced": "SrMgSi",
"formula_anonymous": "ABC",
"energy_above_hull": 0.5156258083333332,
"spacegroup": 62
}
]
}