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{
"id": "jvasp-11814",
"created_at": "2022-09-04T14:37:31.601066Z",
"updated_at": "2022-09-04T14:37:31.601094Z",
"structure_string": "Sr3 Fe2 O5\n1.0\n3.505572 0.000013 -0.578967\n-0.117338 3.810434 -0.710638\n-0.060309 -0.010035 10.538284\nSr Fe O\n3 2 5\ndirect\n0.314660 0.314656 0.629286 Sr\n0.685339 0.685343 0.370713 Sr\n0.500000 0.499999 -0.000000 Sr\n0.094819 0.094825 0.189674 Fe\n0.905181 0.905174 0.810325 Fe\n0.190339 0.190348 0.380725 O\n0.809661 0.809651 0.619273 O\n0.094721 0.594727 0.189478 O\n0.905278 0.405273 0.810520 O\n0.000000 0.000001 0.999999 O\n",
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{
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"structure_string": "Sm4 Ge10 Ru6\n1.0\n5.866739 -0.000390 -0.000050\n-2.932535 7.990986 0.013196\n-2.933034 -1.805230 7.784298\nSm Ge Ru\n4 10 6\ndirect\n0.731426 0.593205 0.869595 Sm\n0.231440 0.869598 0.593249 Sm\n0.768555 0.130402 0.406750 Sm\n0.268583 0.406795 0.130408 Sm\n0.673519 0.262192 0.084856 Ge\n0.250022 0.790934 0.209045 Ge\n0.173497 0.084871 0.262142 Ge\n0.749963 0.790969 0.209007 Ge\n0.749996 0.499979 0.500023 Ge\n0.250037 0.209029 0.790995 Ge\n0.826501 0.915128 0.737859 Ge\n0.749980 0.209067 0.790953 Ge\n0.326486 0.737808 0.915142 Ge\n0.250007 0.500023 0.499979 Ge\n0.749994 0.000007 0.999995 Ru\n0.093122 0.446356 0.739707 Ru\n0.593159 0.739739 0.446414 Ru\n0.406837 0.260263 0.553587 Ru\n0.906886 0.553646 0.260294 Ru\n0.250007 -0.000007 0.000005 Ru\n",
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"elements": [
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{
"id": "jvasp-21833",
"created_at": "2022-09-04T14:37:31.323050Z",
"updated_at": "2022-09-04T14:37:31.323071Z",
"structure_string": "Tb4 Si10 Rh6\n1.0\n5.431061 -0.011456 -1.874746\n-2.985061 7.560763 -0.467403\n-0.029068 0.024588 8.142036\nTb Si Rh\n4 10 6\ndirect\n0.736824 0.598922 0.866306 Tb\n0.263175 0.401078 0.133694 Tb\n0.236825 0.866306 0.598923 Tb\n0.763175 0.133694 0.401078 Tb\n0.250000 0.212427 0.787573 Si\n0.750000 0.787572 0.212427 Si\n0.162013 0.057363 0.264892 Si\n0.750000 0.489703 0.510296 Si\n0.250000 0.510296 0.489704 Si\n0.662012 0.264891 0.057363 Si\n0.837987 0.942636 0.735109 Si\n0.337987 0.735108 0.942637 Si\n0.250000 0.775228 0.224771 Si\n0.750000 0.224771 0.775229 Si\n0.750000 0.997874 0.002125 Rh\n0.123929 0.462693 0.742180 Rh\n0.623929 0.742179 0.462693 Rh\n0.876070 0.537306 0.257820 Rh\n0.250000 0.002125 0.997875 Rh\n0.376070 0.257820 0.537307 Rh\n",
"nsites": 20,
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"elements": [
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"volume": 333.8455440446298,
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"formula_full": "Tb4 Si10 Rh6",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 15
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{
"id": "jvasp-29797",
"created_at": "2022-09-04T14:37:15.096631Z",
"updated_at": "2022-09-04T14:37:15.096653Z",
"structure_string": "V2 H3 O5\n1.0\n6.011381 1.482179 -0.870841\n-6.011381 1.482179 0.870841\n0.001494 0.000000 4.821835\nV H O\n2 3 5\ndirect\n0.864323 0.135678 0.608452 V\n0.128756 0.871244 0.373536 V\n0.479063 0.520938 0.979671 H\n0.664007 0.335993 0.843503 H\n0.333487 0.666514 0.153579 H\n-0.001823 0.001823 0.494125 O\n0.397119 0.602882 0.891661 O\n0.607524 0.392476 0.118667 O\n0.695807 0.304193 0.656846 O\n0.301768 0.698232 0.339072 O\n",
"nsites": 10,
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"elements": [
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"spacegroup": 8
},
{
"id": "jvasp-56253",
"created_at": "2022-09-04T14:37:18.414107Z",
"updated_at": "2022-09-04T14:37:18.414131Z",
"structure_string": "Nb6 Sb4 Te10\n1.0\n8.125953 -0.000000 -2.872958\n-4.062977 7.037282 -2.872958\n0.000000 0.000000 8.618875\nNb Sb Te\n6 4 10\ndirect\n-0.000000 0.342825 0.342824 Nb\n0.342825 -0.000000 0.342824 Nb\n0.657175 -0.000000 0.657175 Nb\n0.657175 0.657175 -0.000001 Nb\n0.342824 0.342825 -0.000000 Nb\n-0.000000 0.657175 0.657175 Nb\n0.667735 0.667735 0.667734 Sb\n-0.000000 -0.000000 0.332265 Sb\n0.332265 0.000000 -0.000000 Sb\n-0.000000 0.332265 -0.000000 Sb\n0.250000 0.500000 0.749999 Te\n0.326102 0.326102 0.326101 Te\n0.250000 0.750000 0.499999 Te\n-0.000000 0.673898 -0.000000 Te\n0.499999 0.750000 0.249999 Te\n0.750000 0.250000 0.499999 Te\n0.500000 0.250000 0.749999 Te\n0.673898 0.000000 -0.000000 Te\n-0.000000 -0.000000 0.673898 Te\n0.750000 0.500000 0.249999 Te\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.040578889044334286,
"volume": 492.8671156607833,
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"formula_full": "Nb6 Sb4 Te10",
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{
"id": "jvasp-119374",
"created_at": "2022-09-04T14:38:31.849848Z",
"updated_at": "2022-09-04T14:38:31.849882Z",
"structure_string": "Mn6 O4 F10\n1.0\n6.381804 0.041395 -5.390725\n-1.087855 5.753383 -5.958541\n-0.029445 -0.041395 8.353830\nMn O F\n6 4 10\ndirect\n0.108207 0.108207 -0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.499999 Mn\n0.500000 -0.000000 -0.000001 Mn\n0.891793 0.891792 -0.000001 Mn\n0.199549 0.976181 0.776631 O\n0.199549 0.422918 0.223369 O\n0.800450 0.023818 0.223368 O\n0.800450 0.577081 0.776630 O\n0.552932 0.853222 0.699711 F\n0.000000 0.195961 0.195961 F\n0.000000 0.804039 0.804039 F\n0.447067 0.146778 0.300288 F\n0.153511 0.853222 0.300288 F\n0.118864 0.330872 0.787992 F\n0.457120 0.669128 0.787992 F\n0.881135 0.669127 0.212007 F\n0.542880 0.330872 0.212007 F\n0.846489 0.146778 0.699710 F\n",
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"elements": [
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"volume": 304.38063045115246,
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"formula_full": "Mn6 O4 F10",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 71
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{
"id": "jvasp-37777",
"created_at": "2022-09-04T14:38:31.889858Z",
"updated_at": "2022-09-04T14:38:31.889881Z",
"structure_string": "Sm4 Ge10 Ir6\n1.0\n-5.138206 5.947514 3.058796\n5.138206 -5.947514 3.058796\n5.138206 5.947514 -3.058796\nSm Ge Ir\n4 10 6\ndirect\n0.633503 0.227562 0.861066 Sm\n0.366496 0.772438 0.138933 Sm\n0.866496 0.727563 0.594057 Sm\n0.133505 0.272438 0.405943 Sm\n0.401598 0.338761 0.740359 Ge\n0.598403 0.661240 0.259642 Ge\n0.098402 0.838762 0.937164 Ge\n0.901598 0.161239 0.062837 Ge\n0.474371 0.250000 0.224370 Ge\n0.525629 0.750001 0.775630 Ge\n0.974370 0.750000 0.224370 Ge\n0.250000 0.750001 0.500000 Ge\n0.749999 0.250000 0.500000 Ge\n0.025629 0.250001 0.775630 Ge\n0.858261 0.389725 0.247987 Ir\n0.641737 0.889725 0.531463 Ir\n0.358262 0.110275 0.468536 Ir\n0.750000 0.750000 -0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n0.141738 0.610275 0.752013 Ir\n",
"nsites": 20,
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"elements": [
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"volume": 373.9017431443708,
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"formula_full": "Sm4 Ge10 Ir6",
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{
"id": "jvasp-54567",
"created_at": "2022-09-04T14:38:34.424934Z",
"updated_at": "2022-09-04T14:38:34.424950Z",
"structure_string": "Y4 Ge10 Ru6\n1.0\n5.462472 -0.000000 1.978594\n2.105500 7.743620 2.716822\n0.020833 -0.016233 8.472143\nY Ge Ru\n4 10 6\ndirect\n0.860429 0.370904 0.908237 Y\n0.639570 0.091762 0.629096 Y\n0.139570 0.629096 0.091762 Y\n0.360429 0.908238 0.370903 Y\n0.542234 0.707765 0.707765 Ge\n0.912917 0.762855 0.411308 Ge\n0.042234 0.707765 0.707765 Ge\n0.587081 0.588692 0.237145 Ge\n0.250000 -0.000000 -0.000000 Ge\n0.750000 -0.000000 -0.000000 Ge\n0.087081 0.237146 0.588691 Ge\n0.412917 0.411309 0.762854 Ge\n0.457765 0.292235 0.292235 Ge\n0.957764 0.292235 0.292234 Ge\n0.749999 0.500000 0.499999 Ru\n0.647405 0.760321 0.944865 Ru\n0.852593 0.055135 0.239679 Ru\n0.147406 0.944866 0.760321 Ru\n0.352594 0.239679 0.055134 Ru\n0.250000 0.500000 0.500000 Ru\n",
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],
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"volume": 358.2198702829118,
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"formula_full": "Y4 Ge10 Ru6",
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{
"id": "jvasp-119090",
"created_at": "2022-09-04T14:38:34.194138Z",
"updated_at": "2022-09-04T14:38:34.194164Z",
"structure_string": "Mg6 B4 Rh10\n1.0\n9.468553 -0.000000 0.000000\n0.000000 9.468553 0.000000\n-0.000000 -0.000000 2.945968\nMg B Rh\n6 4 10\ndirect\n0.676792 0.176792 -0.000000 Mg\n0.323208 0.823207 -0.000000 Mg\n0.176792 0.323208 -0.000000 Mg\n0.823207 0.676792 -0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.626256 0.873744 -0.000000 B\n0.373744 0.126256 -0.000000 B\n0.126256 0.626256 -0.000000 B\n0.873744 0.373744 -0.000000 B\n0.571007 0.719378 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n-0.000000 0.500000 0.500000 Rh\n0.219378 0.071007 0.500000 Rh\n0.780622 0.928992 0.500000 Rh\n0.071007 0.780622 0.500000 Rh\n0.719378 0.428993 0.500000 Rh\n0.928992 0.219378 0.500000 Rh\n0.280622 0.571007 0.500000 Rh\n0.428993 0.280622 0.500000 Rh\n",
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"density": 7.658560121117235,
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},
{
"id": "jvasp-112502",
"created_at": "2022-09-04T14:38:41.332827Z",
"updated_at": "2022-09-04T14:38:41.332860Z",
"structure_string": "Li6 Co4 O10\n1.0\n2.830922 0.000000 -0.000000\n-1.415461 2.445676 -0.171050\n-0.000000 0.036530 23.948469\nLi Co O\n6 4 10\ndirect\n0.099006 0.198013 0.297018 Li\n0.501543 0.003087 0.504630 Li\n0.900001 0.800001 0.700000 Li\n0.298457 0.596914 0.895370 Li\n0.700994 0.401988 0.102982 Li\n0.400001 0.800001 0.200000 Li\n0.200943 0.401886 0.602829 Co\n0.599057 0.198115 0.797171 Co\n0.997375 0.994749 0.992121 Co\n0.802627 0.605253 0.407879 Co\n0.251434 0.502869 0.754302 O\n0.150575 0.301150 0.451725 O\n0.548566 0.097132 0.645698 O\n0.946572 0.893145 0.839715 O\n0.344073 0.688145 0.032216 O\n0.751647 0.503295 0.254942 O\n0.048353 0.096706 0.145059 O\n0.455929 0.911857 0.367784 O\n0.853429 0.706858 0.560285 O\n0.649425 0.298851 0.948275 O\n",
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"density": 4.3797562319709025,
"density_atomic": 0.120608824959481,
"volume": 165.8253449257886,
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"formula_full": "Li6 Co4 O10",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 166
},
{
"id": "jvasp-112905",
"created_at": "2022-09-04T14:38:43.055021Z",
"updated_at": "2022-09-04T14:38:43.055048Z",
"structure_string": "Li6 Mn4 O10\n1.0\n4.712348 -0.000047 1.742933\n-0.058998 7.100673 2.455278\n-0.118253 0.000020 4.910606\nLi Mn O\n6 4 10\ndirect\n0.500000 0.800001 0.099999 Li\n0.000000 0.800001 0.600000 Li\n0.500010 0.196444 0.901784 Li\n0.499991 0.403554 0.298217 Li\n0.499996 0.610696 0.694642 Li\n0.500005 0.989302 0.505360 Li\n0.000006 0.993053 0.003466 Mn\n0.000004 0.197214 0.401382 Mn\n-0.000008 0.606948 0.196536 Mn\n-0.000005 0.402785 0.798620 Mn\n0.773768 0.587527 0.956580 O\n0.234327 0.799996 0.873142 O\n0.765674 0.800002 0.326859 O\n0.224615 0.198626 0.658499 O\n0.224618 0.401375 0.057126 O\n0.775381 0.198624 0.142874 O\n0.775387 0.401374 0.541501 O\n0.226224 0.587527 0.455905 O\n0.226234 0.012472 0.243421 O\n0.773776 0.012472 0.744096 O\n",
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"density_atomic": 0.12064452316847016,
"volume": 165.7762779009176,
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"formula_full": "Li6 Mn4 O10",
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"spacegroup": 12
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{
"id": "jvasp-112519",
"created_at": "2022-09-04T14:38:41.572250Z",
"updated_at": "2022-09-04T14:38:41.572279Z",
"structure_string": "Pr4 Ge10 Ir6\n1.0\n8.194033 -0.018798 -2.235435\n-1.678792 5.479341 -6.268826\n-0.025526 0.018798 8.493450\nPr Ge Ir\n4 10 6\ndirect\n0.862136 0.632345 0.229791 Pr\n0.137863 0.367655 0.770209 Pr\n0.402554 0.132345 0.270209 Pr\n0.597446 0.867655 0.729791 Pr\n0.259253 0.600189 0.659065 Ge\n0.740746 0.399811 0.340935 Ge\n0.941123 0.100189 0.840935 Ge\n0.058877 0.899811 0.159065 Ge\n0.225996 0.475996 0.250000 Ge\n0.774003 0.524003 0.750000 Ge\n0.225996 0.975997 0.750000 Ge\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.774003 0.024003 0.250000 Ge\n0.469059 0.359356 0.109702 Ir\n-0.000000 0.750000 0.750000 Ir\n-0.000000 0.250000 0.250000 Ir\n0.249654 0.859356 0.390297 Ir\n0.750345 0.140643 0.609702 Ir\n0.530941 0.640643 0.890297 Ir\n",
"nsites": 20,
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"elements": [
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],
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"density": 10.626898991476786,
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"volume": 381.7905146413298,
"volume_molar": 11.495981100014644,
"formula_full": "Pr4 Ge10 Ir6",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 72
}
]
}