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{
"id": "jvasp-42259",
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"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.276435 0.004461 -0.018457\n0.021726 5.714264 -0.053793\n-0.020645 1.373805 7.768086\nLi Mn B O\n2 4 4 12\ndirect\n0.343810 0.049128 0.257847 Li\n0.656189 0.950872 0.742154 Li\n0.177070 0.194625 0.559984 Mn\n0.294838 0.348949 0.916390 Mn\n0.705161 0.651050 0.083611 Mn\n0.822929 0.805375 0.440017 Mn\n0.824474 0.151685 0.096629 B\n0.676093 0.321851 0.418305 B\n0.323906 0.678149 0.581695 B\n0.175524 0.848315 0.903372 B\n0.197430 0.861173 0.472859 O\n0.575304 0.692449 0.614642 O\n0.184122 0.488338 0.666482 O\n0.672859 0.333631 0.010755 O\n0.327140 0.666369 0.989246 O\n0.081477 0.169425 0.104662 O\n0.424695 0.307551 0.385359 O\n0.802569 0.138827 0.527141 O\n0.305243 0.045349 0.810835 O\n0.694756 0.954651 0.189166 O\n0.815877 0.511662 0.333519 O\n0.918522 0.830574 0.895338 O\n",
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{
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"structure_string": "H14 Br2 O6\n1.0\n6.058278 -0.049948 0.564393\n0.118440 6.181263 -0.146418\n3.144601 0.175818 6.071700\nH Br O\n14 2 6\ndirect\n0.806445 0.464439 0.172569 H\n0.349302 0.143690 0.383384 H\n0.256987 0.441510 0.544106 H\n0.217325 0.227184 0.697828 H\n0.112064 0.778604 0.707471 H\n0.828067 0.284659 0.434081 H\n0.694042 0.254210 0.714571 H\n0.932888 0.658272 0.648643 H\n0.721255 0.723052 0.436400 H\n0.533049 0.748262 0.711662 H\n0.573252 -0.016753 0.165707 H\n0.283523 0.877942 0.363097 H\n0.073251 0.504593 0.158852 H\n0.716819 0.025600 0.558200 H\n0.528070 0.506424 -0.019814 Br\n0.994919 -0.000946 -0.000701 Br\n0.118553 0.695509 0.579045 O\n0.881006 0.488644 0.267864 O\n0.378527 0.011021 0.266793 O\n0.606241 0.827176 0.561601 O\n0.802806 0.177760 0.561181 O\n0.329483 0.294801 0.540542 O\n",
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{
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"updated_at": "2022-09-04T14:36:12.418058Z",
"structure_string": "Re2 P2 Cl18\n1.0\n6.761281 -0.023725 -0.660457\n-1.092931 8.694873 -1.652000\n0.000549 0.054021 9.346337\nRe P Cl\n2 2 18\ndirect\n0.385175 0.370577 0.325930 Re\n0.614826 0.629422 0.674070 Re\n0.049452 0.185635 0.778416 P\n0.950549 0.814364 0.221584 P\n0.628646 0.412610 0.785505 Cl\n0.162338 0.905856 0.122473 Cl\n0.837662 0.094142 0.877526 Cl\n0.735410 0.946299 0.231378 Cl\n0.264590 0.053700 0.768622 Cl\n0.059932 0.804288 0.420967 Cl\n0.940068 0.195711 0.579032 Cl\n0.155532 0.390341 0.889442 Cl\n0.844468 0.609658 0.110558 Cl\n0.720335 0.484690 0.448986 Cl\n0.485664 0.759473 0.876325 Cl\n0.514336 0.240526 0.123675 Cl\n0.946824 0.715331 0.760858 Cl\n0.053176 0.284668 0.239142 Cl\n0.584862 0.840300 0.557964 Cl\n0.415138 0.159699 0.442036 Cl\n0.371354 0.587389 0.214495 Cl\n0.279665 0.515309 0.551014 Cl\n",
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{
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"created_at": "2022-09-04T14:36:12.019135Z",
"updated_at": "2022-09-04T14:36:12.019146Z",
"structure_string": "Sn8 S2 I12\n1.0\n4.435622 -0.000000 0.000000\n-2.217811 7.133693 -0.420056\n0.000000 0.022693 25.461071\nSn S I\n8 2 12\ndirect\n0.462900 0.925799 0.284321 Sn\n0.537100 0.074200 0.715679 Sn\n0.630063 0.260126 0.982856 Sn\n0.369936 0.739873 0.017144 Sn\n0.777695 0.555390 0.584069 Sn\n0.222305 0.444609 0.415931 Sn\n0.702471 0.404942 0.146283 Sn\n0.297528 0.595057 0.853717 Sn\n0.224074 0.448147 0.947692 S\n0.775925 0.551852 0.052308 S\n0.361080 0.722160 0.166189 I\n0.933525 0.867051 0.917425 I\n0.898717 0.797435 0.752433 I\n0.560451 0.120903 0.399348 I\n0.439549 0.879096 0.600652 I\n0.816759 0.633519 0.317882 I\n0.183240 0.366480 0.682118 I\n0.857721 0.715442 0.473911 I\n0.142278 0.284557 0.526089 I\n0.066474 0.132948 0.082575 I\n0.101282 0.202564 0.247567 I\n0.638919 0.277839 0.833811 I\n",
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{
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"created_at": "2022-09-04T14:36:18.558991Z",
"updated_at": "2022-09-04T14:36:18.559014Z",
"structure_string": "Tl12 S2 I8\n1.0\n9.249408 0.000000 0.000000\n0.000000 9.249408 0.000000\n0.000000 0.000000 9.708252\nTl S I\n12 2 8\ndirect\n0.690813 0.890943 0.500000 Tl\n0.500000 0.500000 0.700221 Tl\n0.000000 0.000000 0.799779 Tl\n0.390943 0.190813 0.000000 Tl\n0.809187 0.390943 0.000000 Tl\n0.190813 0.609057 0.000000 Tl\n0.890943 0.309187 0.500000 Tl\n0.109057 0.690813 0.500000 Tl\n0.609057 0.809187 0.000000 Tl\n0.309187 0.109057 0.500000 Tl\n0.500000 0.500000 0.299779 Tl\n0.000000 0.000000 0.200221 Tl\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.161768 0.338232 0.250000 I\n0.661768 0.161768 0.250000 I\n0.338232 0.838232 0.250000 I\n0.838232 0.661768 0.250000 I\n0.838232 0.661768 0.750000 I\n0.338232 0.838232 0.750000 I\n0.661768 0.161768 0.750000 I\n0.161768 0.338232 0.750000 I\n",
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{
"id": "jvasp-91247",
"created_at": "2022-09-04T14:36:18.532990Z",
"updated_at": "2022-09-04T14:36:18.533021Z",
"structure_string": "Rb2 Ho4 Cu6 S10\n1.0\n3.940326 0.000000 0.000000\n-1.970163 6.948603 -0.000000\n0.000000 0.000000 16.445387\nRb Ho Cu S\n2 4 6 10\ndirect\n0.564718 0.129435 0.250000 Rb\n0.435284 0.870565 0.750000 Rb\n0.307663 0.615323 0.093528 Ho\n0.307663 0.615323 0.406472 Ho\n0.692339 0.384677 0.593529 Ho\n0.692339 0.384677 0.906472 Ho\n0.917198 0.834394 0.538457 Cu\n0.844978 0.689952 0.250000 Cu\n0.155024 0.310047 0.750000 Cu\n0.082803 0.165606 0.461543 Cu\n0.082803 0.165606 0.038457 Cu\n0.917198 0.834394 0.961543 Cu\n0.062000 0.124001 0.884578 S\n0.938001 0.875999 0.384578 S\n0.938001 0.875999 0.115422 S\n0.741872 0.483741 0.750000 S\n0.258130 0.516258 0.250000 S\n0.331738 0.663474 0.930649 S\n0.668264 0.336526 0.069351 S\n0.668264 0.336526 0.430649 S\n0.062000 0.124001 0.615422 S\n0.331738 0.663474 0.569351 S\n",
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{
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"created_at": "2022-09-04T14:36:38.668438Z",
"updated_at": "2022-09-04T14:36:38.668469Z",
"structure_string": "Li4 Mn4 Cr2 O12\n1.0\n4.936634 0.015967 -0.000000\n-2.467033 4.276022 0.000000\n-0.000000 0.000000 9.993059\nLi Mn Cr O\n4 4 2 12\ndirect\n0.159916 0.659916 0.750000 Li\n0.340085 0.840084 0.250000 Li\n0.659915 0.159916 0.750000 Li\n0.840084 0.340085 0.250000 Li\n0.162944 0.837056 0.500000 Mn\n0.337056 0.662944 0.000000 Mn\n0.662944 0.337056 0.000000 Mn\n0.837056 0.162945 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.504640 0.160186 0.393080 O\n0.838279 0.838280 0.396997 O\n0.339814 0.995360 0.893080 O\n0.661721 0.661721 0.896997 O\n0.338279 0.338279 0.103003 O\n0.004640 0.660186 0.106920 O\n0.495360 0.839814 0.606920 O\n0.160186 0.504640 0.393080 O\n0.995360 0.339815 0.893080 O\n0.839814 0.495361 0.606920 O\n0.161721 0.161721 0.603003 O\n0.660186 0.004640 0.106920 O\n",
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{
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"created_at": "2022-09-04T14:36:32.442293Z",
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"structure_string": "V6 O4 F12\n1.0\n0.000000 5.413791 -0.035964\n4.711936 0.000000 0.000000\n0.000000 -1.025213 -9.984340\nV O F\n6 4 12\ndirect\n0.500000 0.500000 -0.000000 V\n0.266942 0.980590 0.755370 V\n0.733058 0.480590 0.744630 V\n0.500000 0.000000 0.500000 V\n0.266942 0.519411 0.255370 V\n0.733058 0.019410 0.244630 V\n0.472141 0.684870 0.822657 O\n0.527860 0.184870 0.677343 O\n0.472141 0.815131 0.322657 O\n0.527859 0.315131 0.177343 O\n0.028214 0.218372 0.194167 F\n0.971786 0.718373 0.305833 F\n0.784299 0.176024 0.426268 F\n0.304995 0.316050 0.424427 F\n0.695006 0.683951 0.575572 F\n0.304995 0.183950 0.924427 F\n0.028214 0.281628 0.694167 F\n0.971786 0.781628 0.805833 F\n0.784299 0.323977 0.926268 F\n0.215701 0.676024 0.073732 F\n0.215701 0.823977 0.573732 F\n0.695005 0.816050 0.075572 F\n",
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"structure_string": "Tb6 Nb2 O14\n1.0\n5.296261 3.792355 0.000000\n-5.296261 3.792355 0.000000\n0.000000 0.000000 7.509756\nTb Nb O\n6 2 14\ndirect\n0.000547 0.463055 0.489901 Tb\n0.536946 0.999454 0.510100 Tb\n0.465623 0.465623 0.750000 Tb\n0.534378 0.534378 0.250000 Tb\n0.999454 0.536946 0.989901 Tb\n0.463055 0.000547 0.010100 Tb\n0.002017 0.002017 0.250000 Nb\n0.997984 0.997984 0.750000 Nb\n0.308238 0.051778 0.296501 O\n0.948223 0.691764 0.703499 O\n0.629414 0.370587 0.000000 O\n0.915885 0.669326 0.272968 O\n0.330675 0.084116 0.727033 O\n0.084116 0.330675 0.772968 O\n0.051778 0.308238 0.203499 O\n0.370587 0.629414 0.500000 O\n0.691764 0.948223 0.796502 O\n0.638570 0.361431 0.500000 O\n0.361431 0.638570 0.000000 O\n0.071623 0.928378 0.000000 O\n0.669326 0.915885 0.227032 O\n0.928378 0.071623 0.500000 O\n",
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"created_at": "2022-09-04T14:36:17.853255Z",
"updated_at": "2022-09-04T14:36:17.853271Z",
"structure_string": "Sn8 S2 F12\n1.0\n8.611571 0.001367 -0.000001\n-4.307006 6.233856 0.000000\n-0.000001 -0.000001 8.558667\nSn S F\n8 2 12\ndirect\n0.318008 0.636701 0.867875 Sn\n0.681992 0.363300 0.367873 Sn\n0.647456 0.840555 0.333663 Sn\n0.193473 0.840637 0.333376 Sn\n0.154878 0.309583 0.426541 Sn\n0.352543 0.159446 0.833662 Sn\n0.806527 0.159364 0.833375 Sn\n0.845122 0.690417 0.926541 Sn\n0.339149 0.678356 0.564584 S\n0.660851 0.321645 0.064583 S\n0.504335 0.506904 0.822718 F\n0.998051 0.493133 0.322135 F\n0.385919 0.771182 0.212237 F\n0.495665 0.493097 0.322716 F\n0.855836 0.710786 0.398945 F\n0.729230 0.812477 0.094589 F\n0.270770 0.187525 0.594590 F\n0.144165 0.289214 0.898943 F\n0.083442 0.812097 0.094244 F\n0.614081 0.228820 0.712236 F\n0.916558 0.187905 0.594244 F\n0.001950 0.506869 0.822135 F\n",
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{
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"created_at": "2022-09-04T14:36:12.379466Z",
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"structure_string": "Li4 Fe2 B4 O12\n1.0\n0.000000 5.356082 0.052129\n7.691359 0.000000 0.000000\n0.000000 -2.783538 -5.084594\nLi Fe B O\n4 2 4 12\ndirect\n0.609008 0.435872 0.800051 Li\n0.390990 0.935872 0.699948 Li\n0.609008 0.064128 0.300051 Li\n0.390991 0.564128 0.199948 Li\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.120888 0.258601 0.869182 B\n0.879110 0.758601 0.630817 B\n0.120888 0.241399 0.369182 B\n0.879111 0.741399 0.130817 B\n0.878271 0.264788 0.395323 O\n0.121728 0.764788 0.104677 O\n0.224105 0.081195 0.346475 O\n0.272760 0.394899 0.414897 O\n0.727238 0.605102 0.585102 O\n0.272760 0.105101 0.914896 O\n0.878271 0.235212 0.895322 O\n0.121728 0.735212 0.604676 O\n0.224104 0.418805 0.846475 O\n0.775894 0.581195 0.153524 O\n0.775894 0.918805 0.653524 O\n0.727239 0.894899 0.085103 O\n",
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{
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"created_at": "2022-09-04T14:36:12.676182Z",
"updated_at": "2022-09-04T14:36:12.676212Z",
"structure_string": "K4 Mn2 P4 S12\n1.0\n6.186849 -0.040605 0.000000\n-1.527301 7.119927 0.000000\n0.000000 0.000000 12.142968\nK Mn P S\n4 2 4 12\ndirect\n0.778698 0.466923 0.688834 K\n0.721303 0.033078 0.188834 K\n0.221303 0.533078 0.311166 K\n0.278698 0.966923 0.811166 K\n0.500000 0.500001 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.484963 0.138683 0.463999 P\n0.015037 0.361318 0.963999 P\n0.515038 0.861318 0.536002 P\n0.984963 0.638684 0.036001 P\n0.784049 0.572353 0.170038 S\n0.715952 0.927649 0.670038 S\n0.179483 0.242047 0.079987 S\n0.320518 0.257953 0.579987 S\n0.820518 0.757954 0.920014 S\n0.806835 0.265304 0.436370 S\n0.306835 0.765304 0.063630 S\n0.193166 0.734697 0.563630 S\n0.693166 0.234697 0.936370 S\n0.284049 0.072352 0.329962 S\n0.679483 0.742048 0.420014 S\n0.215951 0.427648 0.829962 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Mn",
"P",
"S"
],
"chemical_system": "K-Mn-P-S",
"density": 2.4091373191104775,
"density_atomic": 0.04118742385327977,
"volume": 534.1436278794633,
"volume_molar": 14.621309605214494,
"formula_full": "K4 Mn2 P4 S12",
"formula_reduced": "K2Mn(PS3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.0985894764890283,
"spacegroup": 14
}
]
}