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{
"id": "jvasp-8670",
"created_at": "2022-09-04T14:36:52.566235Z",
"updated_at": "2022-09-04T14:36:52.566255Z",
"structure_string": "Sb2 Te2 I2\n1.0\n4.282476 0.000127 -0.000345\n-2.140743 6.947513 -0.092674\n-2.137393 -1.030896 7.342200\nSb Te I\n2 2 2\ndirect\n0.378346 0.511919 0.245405 Sb\n0.621656 0.488080 0.754595 Sb\n0.077804 0.252176 0.903149 Te\n0.922198 0.747823 0.096851 Te\n0.783578 0.202467 0.365059 I\n0.216424 0.797532 0.634940 I\n",
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{
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"structure_string": "Ba3 Yb1\n1.0\n6.018732 -0.000000 0.000000\n0.000000 6.018732 0.000000\n-0.000000 -0.000000 6.018732\nYb Ba\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n",
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{
"id": "jvasp-38612",
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"structure_string": "Ho2 Sb6\n1.0\n3.289467 -5.697523 0.000000\n3.289467 5.697523 0.000000\n0.000000 -0.000000 5.816633\nHo Sb\n2 6\ndirect\n0.333334 0.666667 0.750000 Ho\n0.666667 0.333334 0.250000 Ho\n0.649064 0.824532 0.250000 Sb\n0.175469 0.824532 0.250000 Sb\n0.175469 0.350937 0.250000 Sb\n0.350937 0.175469 0.750000 Sb\n0.824532 0.175469 0.750000 Sb\n0.824532 0.649064 0.750000 Sb\n",
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{
"id": "jvasp-112932",
"created_at": "2022-09-04T14:38:45.378277Z",
"updated_at": "2022-09-04T14:38:45.378300Z",
"structure_string": "Sr1 H16 O10\n1.0\n6.153468 0.026599 -0.180846\n0.001097 6.160391 -0.019546\n-0.079906 0.093402 5.753237\nSr H O\n1 16 10\ndirect\n-0.000022 -0.001919 -0.004872 Sr\n0.079148 0.714870 0.478700 H\n0.256977 0.630626 0.317029 H\n0.947598 0.475130 0.213381 H\n0.529227 -0.012017 0.226984 H\n0.600958 0.742619 0.267409 H\n0.367950 0.291478 0.298426 H\n0.285982 0.096156 0.448716 H\n0.706158 0.399907 0.247423 H\n0.743265 0.365379 0.673104 H\n0.293714 0.596393 0.742560 H\n0.052209 0.521206 0.776170 H\n0.470840 0.008160 0.763529 H\n0.399328 0.253552 0.723094 H\n0.713998 0.900028 0.541846 H\n0.631825 0.704516 0.691819 H\n-0.079127 0.281346 0.511043 H\n0.660319 0.891234 0.230889 O\n0.299328 0.140688 0.283412 O\n0.894689 0.296193 0.678588 O\n0.148661 0.649797 0.795799 O\n0.511186 0.486193 0.626569 O\n0.700444 0.855336 0.707055 O\n0.488929 0.509976 0.363688 O\n0.851078 0.346583 0.193749 O\n0.339827 0.104988 0.759581 O\n0.105514 0.699799 0.311234 O\n",
"nsites": 27,
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"volume": 218.01444582926297,
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"formula_full": "Sr1 H16 O10",
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{
"id": "jvasp-66369",
"created_at": "2022-09-04T14:35:42.527081Z",
"updated_at": "2022-09-04T14:35:42.527103Z",
"structure_string": "Ba4 Nb1 Mo1\n1.0\n-0.000000 4.776903 4.776903\n4.776903 -0.000000 4.776903\n4.776903 4.776903 0.000000\nBa Nb Mo\n4 1 1\ndirect\n0.125687 0.624771 0.624771 Ba\n0.624771 0.624771 0.624771 Ba\n0.624771 0.125687 0.624771 Ba\n0.624771 0.624771 0.125687 Ba\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Mo\n",
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{
"id": "jvasp-11585",
"created_at": "2022-09-04T14:37:13.165835Z",
"updated_at": "2022-09-04T14:37:13.165862Z",
"structure_string": "Sr3 Ca1 Cr2 S2 O5\n1.0\n3.917423 0.000000 0.000000\n0.000000 3.917423 0.000000\n-1.958711 -1.958711 14.205687\nSr Ca Cr S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.631114 0.631114 0.262229 Sr\n0.368886 0.368886 0.737772 Sr\n0.750000 0.250000 0.500000 Ca\n0.066680 0.066680 0.133360 Cr\n0.933320 0.933320 0.866640 Cr\n0.184196 0.184196 0.368393 S\n0.815803 0.815803 0.631607 S\n0.074840 0.574839 0.149678 O\n0.574986 0.074987 0.149973 O\n0.925013 0.425013 0.850027 O\n0.425160 0.925160 0.850322 O\n0.000000 0.000000 0.000000 O\n",
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"density_atomic": 0.059632109543661806,
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{
"id": "jvasp-52878",
"created_at": "2022-09-04T14:37:06.591037Z",
"updated_at": "2022-09-04T14:37:06.591057Z",
"structure_string": "Ca2 Zn2 Si2 H4 O10\n1.0\n2.504434 7.979290 -0.592295\n-2.504434 7.979290 0.592295\n-0.002108 0.000000 5.454666\nCa Zn Si H O\n2 2 2 4 10\ndirect\n0.783907 0.072633 0.145122 Ca\n0.927366 0.216093 0.645123 Ca\n0.755936 0.743556 0.504837 Zn\n0.256445 0.244064 0.004836 Zn\n0.654287 0.620801 0.024226 Si\n0.379199 0.345713 0.524227 Si\n0.339936 0.686571 0.398705 H\n0.313429 0.660064 0.898706 H\n0.233813 0.934189 0.222720 H\n0.065811 0.766187 0.722720 H\n0.563091 0.347821 0.448299 O\n0.188568 0.896684 0.360282 O\n0.103316 0.811432 0.860282 O\n0.043961 0.669701 0.458182 O\n0.330299 0.956039 0.958182 O\n0.849519 0.565975 0.853505 O\n0.434025 0.150481 0.353505 O\n0.793255 0.523145 0.324126 O\n0.476855 0.206745 0.824126 O\n0.652179 0.436909 0.948300 O\n",
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"density_atomic": 0.09174822931994395,
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"formula_full": "Ca2 Zn2 Si2 H4 O10",
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{
"id": "jvasp-90570",
"created_at": "2022-09-04T14:36:05.627969Z",
"updated_at": "2022-09-04T14:36:05.627997Z",
"structure_string": "Y4 Mg4\n1.0\n12.178430 0.000000 0.329673\n0.000000 3.679846 0.000000\n-2.539205 0.000000 4.794771\nY Mg\n4 4\ndirect\n0.614519 0.500001 0.864335 Y\n0.885480 0.000000 0.135664 Y\n0.114520 0.000000 0.864335 Y\n0.385480 0.500001 0.135665 Y\n0.856918 0.500001 0.607309 Mg\n0.643082 0.000000 0.392690 Mg\n0.356918 0.000000 0.607309 Mg\n0.143082 0.500001 0.392690 Mg\n",
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{
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"created_at": "2022-09-04T14:37:10.272915Z",
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"structure_string": "Ba1 Ag2 Ge1 Se4\n1.0\n6.113701 -0.016672 -2.480647\n-3.558004 5.392099 -1.340561\n0.041951 0.016672 6.597665\nBa Ag Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.817272 0.317272 Ag\n0.500000 0.182729 0.682729 Ag\n0.000000 0.500000 0.500000 Ge\n0.003567 0.858758 0.473180 Se\n0.996433 0.469613 0.855192 Se\n0.614421 0.141242 0.144809 Se\n0.385579 0.530387 0.526821 Se\n",
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"structure_string": "Fe8 O14 F2\n1.0\n-4.406892 4.406892 5.723272\n-0.047795 4.365307 -2.861684\n-4.365307 0.047795 -2.861684\nFe O F\n8 14 2\ndirect\n0.611458 0.861653 0.861653 Fe\n0.879111 0.626989 0.626989 Fe\n0.500001 0.500000 0.500000 Fe\n0.246110 0.736581 0.736581 Fe\n0.753892 0.263419 0.263419 Fe\n0.120891 0.373011 0.373011 Fe\n0.388543 0.138347 0.138347 Fe\n0.000000 0.000000 0.000000 Fe\n0.000001 0.698875 0.301125 O\n0.251488 0.445437 0.053968 O\n0.000001 0.301125 0.698875 O\n0.500001 0.806414 0.193586 O\n0.251488 0.053968 0.445437 O\n0.530464 0.282051 0.282051 O\n0.028669 0.777240 0.777240 O\n0.469537 0.717949 0.717949 O\n0.971332 0.222760 0.222760 O\n0.724756 0.475504 0.475504 O\n0.748514 0.946032 0.554563 O\n0.500001 0.193586 0.806414 O\n0.748514 0.554563 0.946032 O\n0.275245 0.524496 0.524496 O\n0.226628 0.974780 0.974780 F\n0.773373 0.025220 0.025220 F\n",
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"structure_string": "Y1 Th4 O10\n1.0\n5.586268 -2.793135 -2.793229\n-0.000000 -0.000000 5.586458\n-2.793135 -5.586268 -2.793229\nY Th O\n1 4 10\ndirect\n0.000000 0.000000 0.000000 Y\n0.399175 0.601169 0.803162 Th\n0.196839 0.798007 0.399176 Th\n0.803161 0.201993 0.600825 Th\n0.600825 0.398832 0.196839 Th\n0.099923 0.149654 0.701449 O\n0.099923 0.651717 0.701449 O\n0.298552 0.448205 0.099924 O\n0.701448 0.049731 0.900078 O\n0.500000 0.750000 0.500001 O\n0.701448 0.551795 0.900078 O\n0.298552 0.950269 0.099924 O\n0.500000 0.250000 0.500001 O\n0.900077 0.348283 0.298552 O\n0.900077 0.850347 0.298552 O\n",
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{
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"updated_at": "2022-09-04T14:38:28.676352Z",
"structure_string": "Tm4 Pd4 Pb2\n1.0\n7.824374 -0.000000 0.000000\n-0.000000 7.824374 -0.000000\n-0.000000 0.000000 3.559425\nTm Pd Pb\n4 4 2\ndirect\n0.330543 0.830542 0.499999 Tm\n0.669457 0.169457 0.499999 Tm\n0.169457 0.330543 0.499999 Tm\n0.830542 0.669457 0.499999 Tm\n0.873713 0.373713 0.000000 Pd\n0.626286 0.873713 0.000000 Pd\n0.373713 0.126287 0.000000 Pd\n0.126287 0.626286 0.000000 Pd\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n",
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}
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}