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{
"id": "jvasp-119652",
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"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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"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",
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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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"formula_full": "Li1 Fe2 Rh3 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
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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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"elements": [
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"formula_full": "La3 Sm1 Fe4 O12",
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{
"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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],
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"density_atomic": 0.041164527168113696,
"volume": 340.09864713919245,
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"formula_anonymous": "AB5C8",
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"spacegroup": 8
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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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"density": 4.449460965115372,
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"volume": 274.1501686938855,
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"formula_full": "K1 Mn8 O16",
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"formula_anonymous": "AB8C16",
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"spacegroup": 2
},
{
"id": "jvasp-119659",
"created_at": "2022-09-04T14:38:36.677537Z",
"updated_at": "2022-09-04T14:38:36.677558Z",
"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",
"nsites": 14,
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"elements": [
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"volume": 144.0209518204906,
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"formula_full": "Ga2 Fe2 Ni2 O8",
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"spacegroup": 74
},
{
"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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"formula_full": "Mg12 Ni6",
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"spacegroup": 180
},
{
"id": "jvasp-119662",
"created_at": "2022-09-04T14:38:52.788822Z",
"updated_at": "2022-09-04T14:38:52.788849Z",
"structure_string": "Ce4 H11\n1.0\n4.991753 0.016766 -4.431362\n-0.997480 4.891105 -4.431362\n-0.013645 -0.016766 6.674907\nCe H\n4 11\ndirect\n0.499999 0.000000 0.500000 Ce\n0.258361 0.258361 0.000000 Ce\n-0.000000 0.500000 0.500000 Ce\n0.741639 0.741640 0.000001 Ce\n0.643564 0.114513 0.000001 H\n0.356435 0.356436 0.470948 H\n0.114512 0.643565 0.000001 H\n0.885487 0.885489 0.529053 H\n0.885488 0.356437 0.000001 H\n0.643563 0.643565 0.529053 H\n0.356436 0.885489 0.000001 H\n0.114511 0.114512 0.470948 H\n0.749999 0.250000 0.500000 H\n0.500000 0.500001 0.000001 H\n0.250000 0.750001 0.500001 H\n",
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{
"id": "jvasp-119663",
"created_at": "2022-09-04T14:38:51.886806Z",
"updated_at": "2022-09-04T14:38:51.886831Z",
"structure_string": "Ca1 Mn2 Cu3 Ru2 O12\n1.0\n5.190365 -0.038025 3.656188\n0.048927 5.190273 3.656188\n0.012428 0.012221 7.339726\nCa Mn Cu Ru O\n1 2 3 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000001 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500001 Mn\n0.500000 0.499999 0.000001 Cu\n0.000000 -0.000000 0.500000 Cu\n0.500000 0.499999 0.500001 Cu\n0.000000 0.500000 0.000000 Ru\n0.500000 -0.000000 0.000001 Ru\n0.871061 0.519361 0.310590 O\n0.519362 0.871060 0.310590 O\n0.175989 0.175988 0.519592 O\n0.822439 0.822437 0.870949 O\n0.177561 0.177561 0.129053 O\n0.702966 0.310820 0.817138 O\n0.310821 0.702965 0.817138 O\n0.297034 0.689179 0.182864 O\n0.128939 0.480637 0.689412 O\n0.689179 0.297033 0.182864 O\n0.824011 0.824010 0.480410 O\n0.480638 0.128938 0.689412 O\n",
"nsites": 20,
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],
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"volume": 197.2742525565371,
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},
{
"id": "jvasp-119664",
"created_at": "2022-09-04T14:38:53.272524Z",
"updated_at": "2022-09-04T14:38:53.272556Z",
"structure_string": "Ba6 Ca2 Ta1 Ru3 O18\n1.0\n5.962677 -0.000052 -0.000198\n2.981386 5.163806 -0.000000\n0.000445 -0.000257 14.797178\nBa Ca Ta Ru O\n6 2 1 3 18\ndirect\n0.333333 0.333334 0.607015 Ba\n0.666666 0.666668 0.410565 Ba\n0.666667 0.666667 0.100781 Ba\n0.333329 0.333336 0.908670 Ba\n0.999998 0.000001 0.752246 Ba\n-0.000000 0.000001 0.247737 Ba\n0.000001 0.000000 0.501611 Ca\n0.999998 0.000002 -0.000397 Ca\n0.333332 0.333334 0.344818 Ta\n0.333335 0.333333 0.155492 Ru\n0.666669 0.666667 0.658154 Ru\n0.666661 0.666670 0.842799 Ru\n0.177535 0.644939 0.086980 O\n0.484183 0.031633 0.246490 O\n0.515825 0.515832 0.749993 O\n0.968344 0.515829 0.749996 O\n0.515825 0.968345 0.749993 O\n0.177535 0.177528 0.086980 O\n0.644946 0.177527 0.086984 O\n0.823768 0.823785 0.908884 O\n0.172485 0.172489 0.407995 O\n0.823768 0.352449 0.908884 O\n0.822468 0.822462 0.589827 O\n0.355080 0.822462 0.589823 O\n0.822467 0.355072 0.589827 O\n0.031632 0.484185 0.246489 O\n0.655025 0.172489 0.407996 O\n0.172485 0.655028 0.407995 O\n0.352434 0.823784 0.908881 O\n0.484183 0.484185 0.246490 O\n",
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"formula_full": "Ba6 Ca2 Ta1 Ru3 O18",
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},
{
"id": "jvasp-119665",
"created_at": "2022-09-04T14:38:52.161963Z",
"updated_at": "2022-09-04T14:38:52.161990Z",
"structure_string": "Ba4 Ca1 Cu2 C1 O9\n1.0\n5.802183 0.005524 0.000000\n-0.180280 5.799384 0.000000\n-0.000000 -0.000000 8.233765\nBa Ca Cu C O\n4 1 2 1 9\ndirect\n0.506918 0.987822 0.766246 Ba\n0.012177 0.493081 0.766246 Ba\n0.506918 0.987822 0.233754 Ba\n0.012177 0.493081 0.233754 Ba\n0.005551 -0.005551 0.000000 Ca\n0.508565 0.491434 -0.000000 Cu\n0.992702 0.007297 0.500000 Cu\n0.484494 0.515505 0.500000 C\n0.560196 0.439803 0.638147 O\n0.281748 0.264657 -0.000000 O\n0.735342 0.718251 -0.000000 O\n0.996865 0.003134 0.719383 O\n0.731984 0.268015 -0.000000 O\n0.996865 0.003134 0.280618 O\n0.560196 0.439803 0.361853 O\n0.283049 0.716950 -0.000000 O\n0.327349 0.672650 0.500000 O\n",
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"elements": [
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"formula_full": "Ba4 Ca1 Cu2 C1 O9",
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]
}