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{
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"structure_string": "Na12 N4 O8\n1.0\n6.455452 -0.000000 0.000000\n0.000000 6.455452 0.000000\n0.000000 0.000000 9.211634\nNa N O\n12 4 8\ndirect\n0.000000 0.500000 0.000000 Na\n0.762869 0.237131 0.747671 Na\n0.737131 0.737131 0.752329 Na\n0.262869 0.262869 0.752329 Na\n0.237131 0.762869 0.747671 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.762869 0.237131 0.252329 Na\n0.737131 0.737131 0.247671 Na\n0.262869 0.262869 0.247671 Na\n0.237131 0.762869 0.252329 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.882735 N\n0.500000 0.500000 0.617264 N\n0.500000 0.500000 0.382735 N\n0.000000 0.000000 0.117264 N\n0.500000 0.000000 0.750000 O\n0.117271 0.117271 0.000000 O\n0.500000 0.000000 0.250000 O\n0.000000 0.500000 0.250000 O\n0.382729 0.617271 0.500000 O\n0.617271 0.382729 0.500000 O\n0.000000 0.500000 0.750000 O\n0.882728 0.882728 0.000000 O\n",
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{
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"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.816383 -0.036498\n6.387049 0.000000 0.000000\n0.000000 -1.197119 -9.063637\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783249 0.483267 0.167661 Li\n0.783249 0.016733 0.167661 Li\n0.216751 0.983267 0.832340 Li\n0.216751 0.516733 0.832340 Li\n0.255951 0.250000 0.366196 Mn\n0.744049 0.750000 0.633804 Mn\n0.272606 0.250000 0.070967 C\n0.727393 0.750000 0.929034 C\n0.234101 0.750000 0.396643 S\n0.765898 0.250000 0.603357 S\n0.518788 0.750000 0.820228 O\n0.873913 0.063256 0.687940 O\n0.873913 0.436744 0.687940 O\n0.149881 0.750000 0.546567 O\n0.453301 0.250000 0.586722 O\n0.546698 0.750000 0.413278 O\n0.021577 0.250000 0.107482 O\n0.126086 0.563256 0.312060 O\n0.126086 0.936745 0.312060 O\n0.481212 0.250000 0.179773 O\n0.978422 0.750000 0.892519 O\n0.677366 0.750000 0.063334 O\n0.850118 0.250000 0.453434 O\n0.322633 0.250000 0.936666 O\n",
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{
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"updated_at": "2022-09-04T14:38:11.219591Z",
"structure_string": "Li4 Mn4 F16\n1.0\n0.000000 5.880368 -0.016290\n4.660463 0.000000 0.000000\n0.000000 0.003886 -10.382970\nLi Mn F\n4 4 16\ndirect\n0.124160 0.464630 0.859731 Li\n0.124160 0.035369 0.359731 Li\n0.875841 -0.035369 0.640269 Li\n0.875841 0.535369 0.140269 Li\n0.366200 -0.014914 0.633114 Mn\n0.366200 0.514914 0.133114 Mn\n0.633801 0.485086 0.866886 Mn\n0.633801 0.014914 0.366886 Mn\n0.861063 0.208400 0.451223 F\n0.861063 0.291599 0.951223 F\n0.602327 0.720764 0.049707 F\n0.602327 0.779235 0.549707 F\n0.606508 0.304632 0.209033 F\n0.606509 0.195368 0.709033 F\n0.393492 0.804631 0.290967 F\n0.138938 0.708400 0.048777 F\n0.397674 0.220765 0.450293 F\n0.397674 0.279235 0.950293 F\n0.861821 0.696491 0.787055 F\n0.138938 0.791599 0.548777 F\n0.138180 0.303509 0.212944 F\n0.138180 0.196491 0.712944 F\n0.393493 0.695368 0.790967 F\n0.861821 0.803509 0.287056 F\n",
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{
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"created_at": "2022-09-04T14:38:26.574496Z",
"updated_at": "2022-09-04T14:38:26.574516Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.616217 -0.000000 0.000000\n0.000000 5.711959 0.000000\n-0.000000 -0.000000 9.918404\nLi Mn F\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.293488 0.750000 Mn\n-0.000000 0.706512 0.250000 Mn\n0.500000 0.793488 0.750000 Mn\n0.500000 0.206512 0.250000 Mn\n0.760886 0.033125 0.671812 F\n0.760886 0.966875 0.171812 F\n0.739115 0.466875 0.171812 F\n0.739115 0.533125 0.671812 F\n0.705725 0.221122 0.409676 F\n0.705725 0.778878 0.909676 F\n0.294275 0.221122 0.090324 F\n0.239114 0.966875 0.328188 F\n0.260886 0.466875 0.328188 F\n0.260886 0.533125 0.828187 F\n0.794276 0.278878 0.909676 F\n0.239114 0.033125 0.828187 F\n0.205725 0.278878 0.590324 F\n0.205725 0.721122 0.090324 F\n0.294275 0.778878 0.590324 F\n0.794276 0.721122 0.409676 F\n",
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{
"id": "jvasp-42201",
"created_at": "2022-09-04T14:38:10.554619Z",
"updated_at": "2022-09-04T14:38:10.554653Z",
"structure_string": "Fe8 O14 F2\n1.0\n-4.303336 4.303336 5.734500\n0.064390 4.363306 -2.864091\n-4.363306 -0.064390 -2.864091\nFe O F\n8 14 2\ndirect\n0.619688 0.889724 0.871212 Fe\n0.880314 0.628789 0.610277 Fe\n0.500001 0.500000 0.500000 Fe\n0.250001 0.772442 0.727559 Fe\n0.750001 0.227559 0.272442 Fe\n0.119687 0.371212 0.389724 Fe\n0.380313 0.110277 0.128789 Fe\n0.000000 0.000000 0.000000 Fe\n0.000152 0.696428 0.304826 O\n-0.000151 0.303572 0.695174 O\n0.500152 0.804827 0.196428 O\n0.250000 0.059325 0.440675 O\n0.776755 0.024837 0.030831 O\n0.528087 0.274459 0.278208 O\n0.028087 0.778208 0.774459 O\n0.471915 0.725542 0.721792 O\n0.971915 0.221792 0.225542 O\n0.723246 0.469170 0.475163 O\n0.223246 0.975163 0.969170 O\n0.750001 0.940675 0.559326 O\n0.499849 0.195174 0.803573 O\n0.276755 0.530831 0.524837 O\n0.750001 0.549839 0.950162 F\n0.250000 0.450162 0.049839 F\n",
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{
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"created_at": "2022-09-04T14:38:15.643735Z",
"updated_at": "2022-09-04T14:38:15.643764Z",
"structure_string": "Hg4 I4 N4 O12\n1.0\n5.392198 0.000000 0.000000\n-0.000000 7.537444 0.000000\n0.000000 0.000000 12.035426\nHg I N O\n4 4 4 12\ndirect\n0.750000 0.597101 0.271931 Hg\n0.250000 0.902898 0.771931 Hg\n0.250000 0.402899 0.728070 Hg\n0.750000 0.097101 0.228070 Hg\n0.750000 0.882626 0.408927 I\n0.250000 0.617373 0.908928 I\n0.750000 0.382626 0.091073 I\n0.250000 0.117375 0.591073 I\n0.750000 0.058114 0.855034 N\n0.750000 0.558113 0.644966 N\n0.250000 0.441886 0.355034 N\n0.250000 0.941886 0.144966 N\n0.750000 0.925944 0.788170 O\n0.454620 0.377420 0.387589 O\n0.954621 0.622580 0.612411 O\n0.545380 0.122580 0.887590 O\n0.750000 0.425944 0.711830 O\n0.045380 0.877419 0.112411 O\n0.545380 0.622580 0.612411 O\n0.954621 0.122580 0.887590 O\n0.250000 0.074055 0.211830 O\n0.454620 0.877419 0.112411 O\n0.045380 0.377420 0.387589 O\n0.250000 0.574055 0.288170 O\n",
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{
"id": "jvasp-117434",
"created_at": "2022-09-04T14:38:26.559963Z",
"updated_at": "2022-09-04T14:38:26.559992Z",
"structure_string": "Co1 Sn3 P4 O16\n1.0\n4.984988 0.047410 -0.000236\n-0.022200 10.009237 -0.000167\n0.000526 0.000098 6.050121\nCo Sn P O\n1 3 4 16\ndirect\n0.105540 0.723050 0.750011 Co\n0.405871 0.217066 0.749982 Sn\n0.599363 0.783235 0.250001 Sn\n0.903348 0.288306 0.249942 Sn\n0.168031 0.599685 0.250023 P\n0.383589 0.072027 0.250000 P\n0.631402 0.911938 0.749999 P\n0.815142 0.417308 0.749980 P\n0.638984 0.355850 0.555808 O\n0.859624 0.625391 0.249996 O\n0.685471 0.079608 0.250016 O\n0.782298 0.843679 0.951910 O\n0.782291 0.843678 0.548080 O\n0.691119 0.065464 0.749997 O\n0.297094 0.923899 0.250009 O\n0.094770 0.349114 0.750049 O\n0.248918 0.144911 0.045561 O\n0.332275 0.888997 0.750015 O\n0.638878 0.355884 0.944130 O\n0.308390 0.673444 0.451192 O\n0.308414 0.673422 0.048833 O\n0.226061 0.452546 0.250069 O\n0.248879 0.144928 0.454421 O\n0.844261 0.566573 0.749963 O\n",
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{
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"structure_string": "Na2 Au2 S4 O16\n1.0\n0.000000 4.757402 -0.046228\n8.203422 0.000000 0.000000\n0.000000 -3.895539 -8.316489\nNa Au S O\n2 2 4 16\ndirect\n-0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Au\n-0.000000 0.500000 0.500000 Au\n0.602932 0.213783 0.115778 S\n0.602931 0.286217 0.615778 S\n0.397068 0.786217 0.884222 S\n0.397068 0.713783 0.384222 S\n0.315505 0.615554 0.865705 O\n0.247195 0.288977 0.560467 O\n0.684495 0.115555 0.634296 O\n0.241302 0.890702 0.749171 O\n0.758697 0.390702 0.750830 O\n0.684495 0.384445 0.134296 O\n0.364237 0.855159 0.033646 O\n0.247195 0.211023 0.060467 O\n0.241302 0.609298 0.249171 O\n0.752804 0.711023 0.439534 O\n0.758697 0.109298 0.250830 O\n0.635763 0.144841 0.966354 O\n0.364237 0.644841 0.533646 O\n0.635763 0.355159 0.466354 O\n0.752804 0.788977 0.939534 O\n0.315505 0.884445 0.365705 O\n",
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"structure_string": "Sr2 Ga4 B4 O14\n1.0\n5.730987 0.000000 0.000000\n0.000000 6.860283 -2.356851\n0.000000 -0.003502 7.253841\nSr Ga B O\n2 4 4 14\ndirect\n0.250000 0.816383 0.816383 Sr\n0.750000 0.183617 0.183617 Sr\n0.750000 0.123420 0.705510 Ga\n0.250000 0.294490 0.876580 Ga\n0.750000 0.705510 0.123420 Ga\n0.250000 0.876580 0.294490 Ga\n0.250000 0.296054 0.513952 B\n0.250000 0.513952 0.296054 B\n0.750000 0.486048 0.703946 B\n0.750000 0.703946 0.486048 B\n0.500000 0.128424 0.871576 O\n0.750000 0.494857 0.893761 O\n0.750000 0.563645 0.304404 O\n0.250000 0.695596 0.436354 O\n0.750000 0.893761 0.494857 O\n0.250000 0.106239 0.505143 O\n0.000000 0.128424 0.871576 O\n0.000000 0.871576 0.128423 O\n0.750000 0.661213 0.661213 O\n0.750000 0.304404 0.563645 O\n0.500000 0.871576 0.128423 O\n0.250000 0.338787 0.338787 O\n0.250000 0.505143 0.106239 O\n0.250000 0.436355 0.695596 O\n",
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{
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"structure_string": "V4 Bi4 O16\n1.0\n7.302100 0.000000 -0.071795\n0.000000 11.692698 0.000000\n-3.614987 0.000000 3.686856\nV Bi O\n4 4 16\ndirect\n0.000000 0.125002 0.250000 V\n0.000000 0.874999 0.750001 V\n0.500000 0.625002 0.250000 V\n0.500000 0.374999 0.750000 V\n0.000000 0.625009 0.250000 Bi\n0.000000 0.374991 0.750001 Bi\n0.500000 0.125009 0.250000 Bi\n0.500000 0.874991 0.750000 Bi\n0.750193 0.045782 0.859949 O\n0.249806 0.954218 0.140051 O\n0.749806 0.545782 0.640051 O\n0.250193 0.454218 0.359949 O\n0.250193 0.545782 0.859949 O\n0.749806 0.454218 0.140050 O\n0.359736 0.295780 0.859561 O\n0.859736 0.795780 0.859560 O\n0.640263 0.295780 0.640439 O\n0.359736 0.704220 0.359560 O\n0.750193 0.954218 0.359948 O\n0.140264 0.204220 0.140440 O\n0.140264 0.795780 0.640440 O\n0.859736 0.204220 0.359559 O\n0.640263 0.704220 0.140439 O\n0.249806 0.045782 0.640051 O\n",
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{
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"created_at": "2022-09-04T14:38:16.472889Z",
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"structure_string": "Hf4 Ti4 O16\n1.0\n4.764194 -0.001230 -0.005407\n-0.007055 5.643960 -0.006462\n-0.178439 -0.037467 10.135112\nHf Ti O\n4 4 16\ndirect\n0.006428 0.324791 0.119754 Hf\n0.500514 0.819972 0.122345 Hf\n0.505320 0.185534 0.380396 Hf\n0.497049 0.812014 0.627074 Hf\n0.997520 0.684709 0.872683 Ti\n0.001029 0.324825 0.628611 Ti\n0.997834 0.671842 0.377109 Ti\n0.501091 0.187600 0.870914 Ti\n0.772311 0.600871 0.532497 O\n0.790902 0.614793 0.031915 O\n0.710895 0.114451 0.032437 O\n0.736892 0.109271 0.550133 O\n0.746124 0.887179 0.294150 O\n0.725780 0.884185 0.797119 O\n0.267087 0.882208 0.456151 O\n0.201151 0.611366 0.714149 O\n0.269454 0.119817 0.709653 O\n0.255024 0.890091 0.954150 O\n0.777588 0.396290 0.286403 O\n0.230121 0.606248 0.219805 O\n0.218037 0.389537 0.471770 O\n0.247295 0.392459 0.954140 O\n0.284278 0.106349 0.209795 O\n0.760251 0.383598 0.786844 O\n",
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"formula_reduced": "HfTiO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.919234222222223,
"spacegroup": 1
},
{
"id": "jvasp-117345",
"created_at": "2022-09-04T14:38:26.473708Z",
"updated_at": "2022-09-04T14:38:26.473718Z",
"structure_string": "Tm4 Co4 B16\n1.0\n3.361474 -0.000000 0.000000\n0.000000 5.846258 0.000000\n0.000000 -0.000000 11.322305\nTm Co B\n4 4 16\ndirect\n0.499999 0.371632 0.149908 Tm\n0.499999 0.628369 0.850091 Tm\n0.499999 0.128368 0.649908 Tm\n0.499999 0.871632 0.350092 Tm\n0.499999 0.364048 0.409912 Co\n0.499999 0.635952 0.590087 Co\n0.499999 0.135952 0.909912 Co\n0.499999 0.864048 0.090087 Co\n-0.000000 0.784766 0.684970 B\n-0.000000 0.215235 0.315030 B\n-0.000000 0.522595 0.308468 B\n-0.000000 0.477406 0.691532 B\n-0.000000 0.977406 0.808468 B\n-0.000000 0.022594 0.191532 B\n-0.000000 0.637769 0.031984 B\n-0.000000 0.611716 0.453463 B\n-0.000000 0.862232 0.531984 B\n-0.000000 0.137769 0.468016 B\n-0.000000 0.284766 0.815030 B\n-0.000000 0.388285 0.546536 B\n-0.000000 0.888285 0.953463 B\n-0.000000 0.111716 0.046537 B\n-0.000000 0.362232 0.968016 B\n-0.000000 0.715235 0.184970 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tm",
"Co",
"B"
],
"chemical_system": "B-Co-Tm",
"density": 8.093088566032884,
"density_atomic": 0.10786204706800726,
"volume": 222.50643903381462,
"volume_molar": 5.583187899449959,
"formula_full": "Tm4 Co4 B16",
"formula_reduced": "TmCoB4",
"formula_anonymous": "ABC4",
"energy_above_hull": 4.061062580555556,
"spacegroup": 55
}
]
}