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{
"id": "jvasp-116869",
"created_at": "2022-09-04T14:38:46.017553Z",
"updated_at": "2022-09-04T14:38:46.017580Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.817048 0.000142 2.476994\n-2.414046 5.568852 1.469493\n-0.011345 0.000543 5.417085\nLi Fe P O\n2 2 2 8\ndirect\n0.437095 0.249976 0.436971 Li\n0.187095 0.750021 0.186933 Li\n0.808247 0.249994 0.808198 Fe\n0.558253 0.750004 0.558195 Fe\n0.129492 0.250010 0.129512 P\n0.879488 0.749988 0.879526 P\n0.797735 0.090977 0.245908 O\n0.322551 0.103675 0.133980 O\n0.737769 0.603720 0.218889 O\n0.836728 0.590899 0.706931 O\n0.134052 0.396292 0.322587 O\n0.245822 0.409085 0.797819 O\n0.706788 0.909039 0.836874 O\n0.218886 0.896309 0.737666 O\n",
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{
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"structure_string": "Ga2 Fe2 Ni2 O8\n1.0\n5.110179 0.020743 -2.917813\n-1.700861 4.796337 -2.954694\n-0.000065 -0.020743 5.884519\nGa Fe Ni O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000001 Ga\n-0.000000 0.500001 0.500001 Ga\n0.118963 0.868964 0.250001 Fe\n0.881037 0.131037 0.750001 Fe\n0.500000 0.500000 0.500001 Ni\n0.500000 -0.000000 0.000000 Ni\n0.257197 0.738731 0.981534 O\n0.257197 0.275666 0.518468 O\n0.254509 0.741165 0.513346 O\n0.727819 0.741165 0.986656 O\n0.742803 0.261270 0.018468 O\n0.742802 0.724335 0.481534 O\n0.745491 0.258835 0.486655 O\n0.272181 0.258835 0.013345 O\n",
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],
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"volume": 144.0209518204906,
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"formula_full": "Ga2 Fe2 Ni2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-117053",
"created_at": "2022-09-04T14:38:45.987667Z",
"updated_at": "2022-09-04T14:38:45.987717Z",
"structure_string": "Mg2 Al3 Cr1 S8\n1.0\n6.236646 0.000093 3.600822\n2.078715 5.909057 3.600770\n0.000023 0.000055 7.201671\nMg Al Cr S\n2 3 1 8\ndirect\n0.874277 0.877166 0.874281 Mg\n0.125723 0.122835 0.125718 Mg\n0.500001 0.500000 0.499999 Al\n0.499998 0.499999 0.000001 Al\n-0.000000 0.500000 0.499999 Al\n0.500001 0.999999 0.499999 Cr\n0.737714 0.738557 0.737708 S\n0.262287 0.261442 0.713977 S\n0.261743 0.714780 0.261738 S\n0.713977 0.261450 0.262286 S\n0.738256 0.285219 0.738262 S\n0.286024 0.738549 0.737713 S\n0.262288 0.261438 0.262296 S\n0.737712 0.738556 0.286025 S\n",
"nsites": 14,
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"density_atomic": 0.05275090465250165,
"volume": 265.39829207149086,
"volume_molar": 11.416184802272214,
"formula_full": "Mg2 Al3 Cr1 S8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-119675",
"created_at": "2022-09-04T14:38:36.723680Z",
"updated_at": "2022-09-04T14:38:36.723719Z",
"structure_string": "Cr2 Co6 N6\n1.0\n6.339860 -0.064894 0.000000\n-3.116810 5.523570 0.000000\n-0.000000 -0.000000 3.885238\nCr Co N\n2 6 6\ndirect\n0.666683 0.333340 0.750000 Cr\n0.333318 0.666661 0.250000 Cr\n0.819226 0.638472 0.250000 Co\n0.819171 0.180744 0.250000 Co\n0.361471 0.180766 0.250000 Co\n0.180775 0.361528 0.750000 Co\n0.180830 0.819257 0.750000 Co\n0.638529 0.819235 0.750000 Co\n0.830643 0.661288 0.750000 N\n0.830577 0.169329 0.750000 N\n0.338652 0.169363 0.750000 N\n0.169358 0.338713 0.250000 N\n0.169424 0.830671 0.250000 N\n0.661349 0.830638 0.250000 N\n",
"nsites": 14,
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"elements": [
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"N"
],
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"density_atomic": 0.10349671530660927,
"volume": 135.26999343433235,
"volume_molar": 5.8186781504701806,
"formula_full": "Cr2 Co6 N6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 194
},
{
"id": "jvasp-26948",
"created_at": "2022-09-04T14:38:36.729423Z",
"updated_at": "2022-09-04T14:38:36.729443Z",
"structure_string": "Rb7 Au5 O2\n1.0\n5.448295 0.000060 -1.623043\n-1.303863 8.149771 -4.376550\n-0.020873 -0.049407 9.884707\nRb Au O\n7 5 2\ndirect\n0.000000 0.500000 -0.000000 Rb\n0.499996 0.788627 -0.000002 Rb\n0.500004 0.211373 0.000002 Rb\n0.168092 0.391540 0.336189 Rb\n0.831908 0.608460 0.663811 Rb\n0.831913 0.055355 0.663816 Rb\n0.168087 0.944645 0.336184 Rb\n0.000000 0.000000 0.000000 Au\n0.350959 0.350941 0.701888 Au\n0.649041 0.649059 0.298112 Au\n0.688045 0.188050 0.376106 Au\n0.311955 0.811950 0.623895 Au\n0.000011 0.216538 0.000005 O\n-0.000010 0.783462 -0.000005 O\n",
"nsites": 14,
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],
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"density": 6.132318777799396,
"density_atomic": 0.0320112449500223,
"volume": 437.34631445473497,
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"formula_full": "Rb7 Au5 O2",
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"formula_anonymous": "A2B5C7",
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"spacegroup": 71
},
{
"id": "jvasp-119679",
"created_at": "2022-09-04T14:38:36.767030Z",
"updated_at": "2022-09-04T14:38:36.767049Z",
"structure_string": "Y2 Mg2 Mn2 S8\n1.0\n6.695308 0.146806 3.884893\n2.382997 6.210728 3.725835\n-0.045317 0.031503 7.445500\nY Mg Mn S\n2 2 2 8\ndirect\n0.499998 0.500010 0.499990 Y\n-0.000000 0.499987 0.500011 Y\n0.872688 0.877342 0.877383 Mg\n0.127314 0.122655 0.122616 Mg\n0.499988 0.499998 0.000003 Mn\n0.500004 -0.000002 0.500003 Mn\n0.715223 0.766717 0.748047 S\n0.278860 0.234481 0.726406 S\n0.260316 0.726369 0.234402 S\n0.729739 0.251795 0.233410 S\n0.739671 0.273632 0.765599 S\n0.270260 0.748219 0.766583 S\n0.284783 0.233277 0.251953 S\n0.721160 0.765519 0.273594 S\n",
"nsites": 14,
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],
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"density": 3.2005216756157706,
"density_atomic": 0.0455175086086905,
"volume": 307.5739518249254,
"volume_molar": 13.230383085708285,
"formula_full": "Y2 Mg2 Mn2 S8",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-117029",
"created_at": "2022-09-04T14:38:46.122197Z",
"updated_at": "2022-09-04T14:38:46.122213Z",
"structure_string": "Cr4 Cd1 Fe1 S8\n1.0\n6.211779 -0.000000 3.586372\n2.070593 5.856521 3.586372\n-0.000000 -0.000000 7.172745\nCr Cd Fe S\n4 1 1 8\ndirect\n0.624014 0.125329 0.125329 Cr\n0.125329 0.624014 0.125329 Cr\n0.125329 0.125329 0.624014 Cr\n0.125329 0.125329 0.125329 Cr\n0.750000 0.750000 0.749999 Cd\n0.500000 0.500000 0.499999 Fe\n0.327800 0.890733 0.890733 S\n0.890734 0.327800 0.890733 S\n0.890733 0.890733 0.327800 S\n0.890733 0.890733 0.890733 S\n0.900564 0.366479 0.366479 S\n0.366479 0.900563 0.366479 S\n0.366479 0.366479 0.900563 S\n0.366479 0.366479 0.366479 S\n",
"nsites": 14,
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],
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"density_atomic": 0.05365212690825938,
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"formula_full": "Cr4 Cd1 Fe1 S8",
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{
"id": "jvasp-59867",
"created_at": "2022-09-04T14:38:36.784809Z",
"updated_at": "2022-09-04T14:38:36.784830Z",
"structure_string": "Ti4 Zn2 S8\n1.0\n7.051031 -0.024921 -0.003800\n-0.110139 7.050314 -0.000768\n-3.512181 -3.468476 5.035844\nTi Zn S\n4 2 8\ndirect\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 0.499999 0.499999 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 Zn\n0.500000 -0.000000 0.500000 Zn\n0.240776 0.249131 0.991639 S\n0.249295 0.743887 0.994563 S\n0.757480 0.249146 0.508370 S\n0.750682 0.745247 0.494560 S\n0.242519 0.750852 0.491629 S\n0.750704 0.256111 0.005436 S\n0.249317 0.254752 0.505439 S\n0.759223 0.750868 0.008360 S\n",
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],
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"density_atomic": 0.0559522011401991,
"volume": 250.213570059921,
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"formula_full": "Ti4 Zn2 S8",
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},
{
"id": "jvasp-119704",
"created_at": "2022-09-04T14:38:36.844203Z",
"updated_at": "2022-09-04T14:38:36.844230Z",
"structure_string": "Co2 P2 O8 F2\n1.0\n4.818226 -0.095904 -1.476706\n-1.148590 4.527606 -1.578502\n0.042640 0.007834 6.908938\nCo P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Co\n-0.000000 -0.000000 0.500000 Co\n0.354404 0.682772 0.236087 P\n0.645597 0.317229 0.763914 P\n0.660738 0.086793 0.872414 O\n0.785539 0.630021 0.947524 O\n0.784534 0.260565 0.586877 O\n0.328681 0.313475 0.658397 O\n0.214462 0.369980 0.052477 O\n0.215467 0.739436 0.413123 O\n0.671320 0.686526 0.341604 O\n0.339263 0.913208 0.127586 O\n0.049260 0.864010 0.730791 F\n0.950741 0.135991 0.269209 F\n",
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"formula_full": "Co2 P2 O8 F2",
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},
{
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"created_at": "2022-09-04T14:38:45.894554Z",
"updated_at": "2022-09-04T14:38:45.894576Z",
"structure_string": "Mg2 In3 Mo1 S8\n1.0\n6.585139 0.000219 3.802153\n2.194779 6.231991 3.801884\n-0.000080 0.000115 7.604017\nMg In Mo S\n2 3 1 8\ndirect\n0.874551 0.876357 0.874546 Mg\n0.125454 0.123644 0.125450 Mg\n0.500000 0.500006 0.499992 In\n0.499999 0.499994 0.000002 In\n-0.000001 0.499999 0.500004 In\n0.500001 -0.000000 0.500002 Mo\n0.734041 0.757831 0.734044 S\n0.265952 0.242177 0.725914 S\n0.256405 0.730794 0.256401 S\n0.725917 0.242177 0.265949 S\n0.743592 0.269208 0.743593 S\n0.274086 0.757822 0.734050 S\n0.265956 0.242164 0.265965 S\n0.734052 0.757828 0.274083 S\n",
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{
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"created_at": "2022-09-04T14:38:45.854871Z",
"updated_at": "2022-09-04T14:38:45.854896Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.130938 -0.000264 -2.755573\n-1.480368 4.912599 -2.755573\n-0.172830 -0.232374 5.832499\nMg Ni O\n2 4 8\ndirect\n0.375003 0.625002 0.750002 Mg\n0.624998 0.375000 0.250001 Mg\n0.000000 0.000001 0.500001 Ni\n-0.000000 0.500000 0.000001 Ni\n0.500000 0.000001 0.500001 Ni\n-0.000000 -0.000000 0.000000 Ni\n0.763457 0.789298 0.526869 O\n0.762425 0.236587 0.973153 O\n0.210703 0.236541 0.973127 O\n0.236544 0.210704 0.473133 O\n0.236585 0.762435 0.473151 O\n0.237576 0.763416 0.026850 O\n0.763416 0.237567 0.526850 O\n0.789297 0.763461 0.026875 O\n",
"nsites": 14,
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"volume": 140.43999081185902,
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"formula_full": "Mg2 Ni4 O8",
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"spacegroup": 227
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{
"id": "jvasp-117175",
"created_at": "2022-09-04T14:38:45.906081Z",
"updated_at": "2022-09-04T14:38:45.906113Z",
"structure_string": "Tb6 Ge8\n1.0\n5.728699 0.006592 0.000000\n-4.275085 3.813356 0.000000\n0.000000 -0.000000 14.324824\nTb Ge\n6 8\ndirect\n0.669560 0.330440 0.096579 Tb\n0.330441 0.669560 0.903421 Tb\n0.330441 0.669560 0.596579 Tb\n0.669560 0.330440 0.403421 Tb\n0.953867 0.046132 0.250000 Tb\n0.046134 0.953868 0.750000 Tb\n0.379897 0.620105 0.109110 Ge\n0.620105 0.379896 0.890889 Ge\n0.620105 0.379896 0.609110 Ge\n0.379897 0.620105 0.390889 Ge\n0.224899 0.775103 0.250000 Ge\n0.775102 0.224898 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
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],
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"volume": 313.33761988913807,
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"formula_full": "Tb6 Ge8",
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}
]
}