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{
"id": "jvasp-11966",
"created_at": "2022-09-04T14:35:55.934628Z",
"updated_at": "2022-09-04T14:35:55.934653Z",
"structure_string": "Mg12 Ni6\n1.0\n5.188746 0.000000 -0.000000\n-2.594373 4.493586 -0.000000\n-0.000000 0.000000 13.135996\nMg Ni\n12 6\ndirect\n0.500000 0.000000 0.116138 Mg\n0.835837 0.671671 0.000000 Mg\n0.164165 0.835836 0.333333 Mg\n0.671671 0.835836 0.666667 Mg\n0.835836 0.164165 0.333333 Mg\n0.164165 0.328330 0.000000 Mg\n0.328330 0.164165 0.666667 Mg\n0.500001 0.500000 0.217195 Mg\n0.500000 0.000000 0.883862 Mg\n0.000001 0.500000 0.782805 Mg\n0.500001 0.500000 0.449472 Mg\n0.000001 0.500000 0.550528 Mg\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.166667 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.833333 Ni\n0.000001 0.500000 0.166667 Ni\n0.500001 0.500000 0.833333 Ni\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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{
"id": "jvasp-119657",
"created_at": "2022-09-04T14:38:36.651844Z",
"updated_at": "2022-09-04T14:38:36.651870Z",
"structure_string": "K1 Mn8 O16\n1.0\n5.594076 0.000643 -1.164991\n-1.401186 6.925089 0.289671\n0.013291 0.006060 7.073831\nK Mn O\n1 8 16\ndirect\n0.000000 0.000000 0.000000 K\n0.575255 0.818875 0.481713 Mn\n0.075783 0.818267 0.485138 Mn\n0.924216 0.181733 0.514862 Mn\n0.424745 0.181125 0.518287 Mn\n0.166978 0.485426 0.181710 Mn\n0.665571 0.481817 0.181095 Mn\n0.334429 0.518183 0.818905 Mn\n0.833022 0.514574 0.818290 Mn\n0.167150 0.291333 0.374842 O\n0.667392 0.293784 0.378213 O\n0.021710 0.374770 0.708831 O\n0.520182 0.377274 0.707127 O\n0.479818 0.622726 0.292873 O\n0.978290 0.625230 0.291168 O\n0.349411 0.356139 0.046259 O\n0.326456 0.953977 0.356091 O\n0.148446 0.645021 0.953220 O\n0.650589 0.643861 0.953741 O\n0.832850 0.708666 0.625158 O\n0.828243 0.953683 0.355031 O\n0.171757 0.046317 0.644969 O\n0.673544 0.046023 0.643909 O\n0.851554 0.354978 0.046780 O\n0.332608 0.706216 0.621787 O\n",
"nsites": 25,
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],
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"formula_anonymous": "AB8C16",
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"spacegroup": 2
},
{
"id": "jvasp-119656",
"created_at": "2022-09-04T14:38:36.634687Z",
"updated_at": "2022-09-04T14:38:36.634707Z",
"structure_string": "K1 In5 S8\n1.0\n9.565362 -0.004696 2.149086\n8.772005 3.814197 2.149086\n-0.016688 -0.003467 9.307388\nK In S\n1 5 8\ndirect\n0.517699 0.517698 0.512601 K\n0.999853 0.999853 0.000811 In\n0.715144 0.715143 0.663012 In\n0.286934 0.286933 0.338402 In\n0.357457 0.357456 0.899257 In\n0.643162 0.643163 0.099964 In\n0.934199 0.934198 0.775596 S\n0.066179 0.066179 0.224174 S\n0.586308 0.586307 0.877807 S\n0.413663 0.413663 0.121542 S\n0.237902 0.237901 0.847683 S\n0.762218 0.762218 0.154062 S\n0.163543 0.163542 0.525431 S\n0.836731 0.836731 0.476145 S\n",
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"volume": 340.09864713919245,
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},
{
"id": "jvasp-119655",
"created_at": "2022-09-04T14:38:51.775190Z",
"updated_at": "2022-09-04T14:38:51.775226Z",
"structure_string": "La3 Sm1 Fe4 O12\n1.0\n7.706400 -0.000000 0.000000\n0.000000 5.465287 0.016441\n-0.000000 0.003149 5.474011\nLa Sm Fe O\n3 1 4 12\ndirect\n-0.000000 0.003906 0.969560 La\n0.500000 0.505404 0.527683 La\n0.500000 0.994422 0.031128 La\n-0.000000 0.490771 0.458445 Sm\n0.248576 0.500803 0.998967 Fe\n0.751827 0.999675 0.501050 Fe\n0.751424 0.500803 0.998967 Fe\n0.248173 0.999675 0.501050 Fe\n-0.000000 0.921001 0.504933 O\n-0.000000 0.559380 0.016367 O\n0.209351 0.283156 0.712939 O\n0.785559 0.222091 0.226087 O\n0.718854 0.722406 0.282134 O\n0.790650 0.283156 0.712939 O\n0.281147 0.722406 0.282134 O\n0.717878 0.784383 0.780287 O\n0.500000 0.438671 0.992178 O\n0.214441 0.222091 0.226087 O\n0.282122 0.784383 0.780287 O\n0.500000 0.061428 0.496772 O\n",
"nsites": 20,
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],
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"density_atomic": 0.08674821777558686,
"volume": 230.55228698460368,
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"formula_full": "La3 Sm1 Fe4 O12",
"formula_reduced": "La3Sm(FeO3)4",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 6
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{
"id": "jvasp-119654",
"created_at": "2022-09-04T14:38:52.319029Z",
"updated_at": "2022-09-04T14:38:52.319055Z",
"structure_string": "Li1 Fe2 Rh3 O8\n1.0\n5.193456 0.013388 2.827194\n1.685960 4.912200 2.827194\n0.018699 0.013388 5.913093\nLi Fe Rh O\n1 2 3 8\ndirect\n0.249657 0.249657 0.249657 Li\n0.623533 0.623533 0.623531 Fe\n0.001409 0.001409 0.001409 Fe\n0.623595 0.623595 0.128339 Rh\n0.128340 0.623595 0.623594 Rh\n0.623595 0.128341 0.623594 Rh\n0.384955 0.384955 0.384954 O\n0.396464 0.396464 0.836350 O\n0.836352 0.396464 0.396462 O\n0.396464 0.836352 0.396462 O\n0.867320 0.867321 0.867318 O\n0.858301 0.858301 0.401716 O\n0.401718 0.858301 0.858299 O\n0.858301 0.401718 0.858298 O\n",
"nsites": 14,
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],
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"volume_molar": 6.466292981949252,
"formula_full": "Li1 Fe2 Rh3 O8",
"formula_reduced": "LiFe2Rh3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-119653",
"created_at": "2022-09-04T14:38:26.067016Z",
"updated_at": "2022-09-04T14:38:26.067028Z",
"structure_string": "Mn8 Ga6 Cu4\n1.0\n4.168525 -0.000000 0.000000\n-2.084262 3.610049 0.000000\n-0.000000 -0.000000 15.715824\nMn Ga Cu\n8 6 4\ndirect\n0.666666 0.333333 0.657795 Mn\n0.666666 0.333333 0.342205 Mn\n0.333333 0.666667 0.086515 Mn\n0.333333 0.666667 0.744307 Mn\n0.333333 0.666667 0.414817 Mn\n0.333333 0.666667 0.255693 Mn\n0.333333 0.666667 0.913485 Mn\n0.333333 0.666667 0.585182 Mn\n0.666666 0.333333 0.500000 Ga\n0.666666 0.333333 0.822529 Ga\n0.666666 0.333333 0.177471 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.670722 Ga\n0.000000 0.000000 0.329278 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.162488 Cu\n0.000000 0.000000 0.837512 Cu\n0.666666 0.333333 -0.000000 Cu\n",
"nsites": 18,
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],
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"volume": 236.50082699341274,
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"formula_full": "Mn8 Ga6 Cu4",
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{
"id": "jvasp-119652",
"created_at": "2022-09-04T14:38:52.301522Z",
"updated_at": "2022-09-04T14:38:52.301539Z",
"structure_string": "Mn3 Fe9 C4\n1.0\n4.429797 0.001323 0.070717\n-0.002509 4.950224 0.001473\n-0.009891 0.002862 6.691912\nMn Fe C\n3 9 4\ndirect\n0.337919 0.682496 0.063819 Mn\n0.158976 0.182003 0.438851 Mn\n0.655861 0.320360 0.564889 Mn\n0.843064 0.820373 0.932259 Fe\n0.675965 0.314034 0.932015 Fe\n0.824270 0.815352 0.565394 Fe\n0.326118 0.682860 0.430845 Fe\n0.173566 0.183113 0.070952 Fe\n0.839023 0.535406 0.250187 Fe\n0.660081 0.035175 0.248676 Fe\n0.162514 0.463057 0.751458 Fe\n0.341216 0.964727 0.749729 Fe\n0.063285 0.880847 0.248216 C\n0.436132 0.382108 0.253303 C\n0.937761 0.118625 0.738574 C\n0.564254 0.619450 0.760831 C\n",
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],
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"volume": 146.74697364216226,
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"formula_full": "Mn3 Fe9 C4",
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"formula_anonymous": "A3B4C9",
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{
"id": "jvasp-119651",
"created_at": "2022-09-04T14:38:36.579903Z",
"updated_at": "2022-09-04T14:38:36.579929Z",
"structure_string": "Na4 Nd4 Pt2 O12\n1.0\n6.601287 0.014754 0.127778\n0.100635 6.600536 0.127778\n0.014834 0.014642 6.651399\nNa Nd Pt O\n4 4 2 12\ndirect\n0.242507 0.757493 0.500000 Na\n0.754361 0.245639 0.000000 Na\n0.895988 0.754420 0.144584 Na\n0.245579 0.104011 0.855417 Na\n0.611463 0.388536 0.500000 Nd\n0.756659 0.885847 0.647163 Nd\n0.376792 0.623208 0.000000 Nd\n0.114153 0.243340 0.352838 Nd\n0.506961 0.001431 0.243668 Pt\n0.998569 0.493039 0.756333 Pt\n0.073876 0.783638 0.809698 O\n0.449945 0.308095 0.187036 O\n0.574350 0.942342 0.945698 O\n0.797098 0.085366 0.316811 O\n0.057658 0.425649 0.054303 O\n0.216362 0.926124 0.190303 O\n0.914633 0.202901 0.683190 O\n0.554454 0.704090 0.323975 O\n0.431384 0.060611 0.535315 O\n0.295909 0.445546 0.676026 O\n0.691904 0.550054 0.812965 O\n0.939389 0.568616 0.464686 O\n",
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"density_atomic": 0.07591954471369576,
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"formula_full": "Na4 Nd4 Pt2 O12",
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"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-119650",
"created_at": "2022-09-04T14:38:36.552116Z",
"updated_at": "2022-09-04T14:38:36.552131Z",
"structure_string": "Nb12 Ga3 Ge1\n1.0\n5.189649 -0.000000 0.000000\n0.000000 5.189867 0.000000\n-0.000000 -0.000000 10.380084\nNb Ga Ge\n12 3 1\ndirect\n0.500000 0.000000 0.374987 Nb\n0.500000 0.000000 0.875682 Nb\n0.750711 0.500000 -0.000000 Nb\n0.750592 0.500000 0.500000 Nb\n-0.000000 0.750551 0.250822 Nb\n-0.000000 0.750551 0.749178 Nb\n0.500000 0.000000 0.124318 Nb\n0.500000 0.000000 0.625012 Nb\n0.249289 0.500000 -0.000000 Nb\n0.249408 0.500000 0.500000 Nb\n-0.000000 0.249449 0.250822 Nb\n-0.000000 0.249449 0.749178 Nb\n0.500000 0.500000 0.250456 Ga\n0.500000 0.500000 0.749543 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 16,
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],
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"volume": 279.57290676116884,
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"spacegroup": 47
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{
"id": "jvasp-11965",
"created_at": "2022-09-04T14:35:53.091318Z",
"updated_at": "2022-09-04T14:35:53.091335Z",
"structure_string": "Al20 Co8\n1.0\n7.695706 0.000000 -0.000000\n-3.847852 6.664676 -0.000000\n0.000000 -0.000000 7.597702\nAl Co\n20 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.194285 0.805716 0.560110 Al\n0.194284 0.388568 0.560110 Al\n0.611433 0.805716 0.560110 Al\n0.388568 0.194284 0.060110 Al\n0.805717 0.611432 0.439890 Al\n0.805717 0.194284 0.060110 Al\n0.194285 0.805716 0.939890 Al\n0.611433 0.805716 0.939890 Al\n0.388568 0.194284 0.439890 Al\n0.805717 0.611432 0.060110 Al\n0.194284 0.388568 0.939890 Al\n0.805717 0.194284 0.439890 Al\n0.468176 0.936352 0.250000 Al\n0.531825 0.468176 0.750000 Al\n0.936353 0.468176 0.750000 Al\n0.000000 0.000000 0.500000 Al\n0.468176 0.531825 0.250000 Al\n0.531825 0.063648 0.750000 Al\n0.063649 0.531825 0.250000 Al\n0.128617 0.871384 0.250000 Co\n0.333334 0.666667 0.750000 Co\n0.666668 0.333333 0.250000 Co\n0.128617 0.257233 0.250000 Co\n0.871384 0.128617 0.750000 Co\n0.257233 0.128617 0.750000 Co\n0.742768 0.871384 0.250000 Co\n0.871384 0.742767 0.750000 Co\n",
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"volume": 389.6814788060329,
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"formula_full": "Al20 Co8",
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{
"id": "jvasp-119647",
"created_at": "2022-09-04T14:38:52.296507Z",
"updated_at": "2022-09-04T14:38:52.296533Z",
"structure_string": "Sr2 Pr2 Fe2 Ru2 O12\n1.0\n5.608173 0.000000 0.000000\n-0.000000 4.537703 3.205044\n0.000000 0.016191 9.610183\nSr Pr Fe Ru O\n2 2 2 2 12\ndirect\n0.719010 0.755246 0.749108 Sr\n0.280990 0.755246 0.249108 Sr\n0.199011 0.240046 0.748980 Pr\n0.800989 0.240046 0.248980 Pr\n0.258622 0.499995 0.999083 Fe\n0.741377 0.499995 0.499083 Fe\n0.255329 0.999530 0.499992 Ru\n0.744670 0.999530 -0.000008 Ru\n0.967524 0.755003 0.965250 O\n0.457485 0.250987 0.542518 O\n0.974496 0.182445 0.536760 O\n0.455275 0.839430 0.958294 O\n0.542514 0.250988 0.042518 O\n0.765306 0.311930 0.749728 O\n0.740122 0.665382 0.250284 O\n0.234694 0.311930 0.249728 O\n0.025503 0.182445 0.036760 O\n0.259877 0.665382 0.750283 O\n0.032475 0.755003 0.465251 O\n0.544725 0.839430 0.458295 O\n",
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],
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"volume": 244.27106016903159,
"volume_molar": 7.355173539661689,
"formula_full": "Sr2 Pr2 Fe2 Ru2 O12",
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}
]
}