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{
"id": "jvasp-104771",
"created_at": "2022-09-04T14:37:11.131909Z",
"updated_at": "2022-09-04T14:37:11.131929Z",
"structure_string": "Cu1 Mo1 O4\n1.0\n3.572618 -0.013336 -4.451825\n-0.452079 3.543924 -4.451825\n0.011788 0.013336 5.708083\nCu Mo O\n1 1 4\ndirect\n0.500000 0.499999 -0.000002 Cu\n0.250000 0.749999 0.499999 Mo\n0.057075 0.557074 0.499999 O\n0.738274 0.738272 -0.000002 O\n0.442925 0.942924 0.499998 O\n0.261726 0.261725 -0.000001 O\n",
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{
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"created_at": "2022-09-04T14:37:30.914747Z",
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"structure_string": "Nb4 Co4 Te8\n1.0\n6.362994 0.000000 0.000000\n0.000000 6.969254 -3.589162\n0.000000 0.096384 8.267144\nNb Co Te\n4 4 8\ndirect\n0.516165 0.805436 0.513700 Nb\n0.483835 0.194563 0.486299 Nb\n0.016165 0.694563 0.486299 Nb\n0.983834 0.305436 0.513700 Nb\n0.145601 0.058748 0.611727 Co\n0.645601 0.441251 0.388273 Co\n0.354399 0.558748 0.611727 Co\n0.854399 0.941251 0.388273 Co\n0.744540 0.636127 0.727500 Te\n0.251016 0.408361 0.817345 Te\n0.751016 0.091638 0.182654 Te\n0.244540 0.863872 0.272499 Te\n0.248983 0.908361 0.817345 Te\n0.748983 0.591638 0.182654 Te\n0.755459 0.136127 0.727500 Te\n0.255459 0.363872 0.272499 Te\n",
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{
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"created_at": "2022-09-04T14:35:47.874141Z",
"updated_at": "2022-09-04T14:35:47.874158Z",
"structure_string": "Ag2 N2 O6\n1.0\n4.508827 -0.673828 5.488817\n1.340690 3.589556 5.025757\n0.311809 -0.116120 7.497970\nAg N O\n2 2 6\ndirect\n0.358130 0.545435 0.514501 Ag\n-0.647873 0.378100 0.157446 Ag\n0.806459 0.920896 0.458538 N\n-0.001231 -0.030100 0.676961 N\n0.929833 0.195523 0.181904 O\n0.651811 -0.165754 0.277741 O\n0.735243 -0.938621 0.766683 O\n0.506522 0.948069 -0.322719 O\n-0.031282 0.610453 0.540238 O\n-0.033808 0.809802 0.022507 O\n",
"nsites": 10,
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"elements": [
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"density": 4.597768657782681,
"density_atomic": 0.08149733550706997,
"volume": 122.70339806548019,
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"formula_full": "Ag2 N2 O6",
"formula_reduced": "AgNO3",
"formula_anonymous": "ABC3",
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"spacegroup": 1
},
{
"id": "jvasp-15148",
"created_at": "2022-09-04T14:36:08.703064Z",
"updated_at": "2022-09-04T14:36:08.703096Z",
"structure_string": "Dy1 Si2 Pt2\n1.0\n3.938255 0.000000 -1.534474\n-0.597881 3.892607 -1.534474\n-0.035437 -0.041295 5.730089\nDy Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.619350 0.619349 0.238699 Si\n0.380651 0.380653 0.761304 Si\n0.250000 0.750001 0.500001 Pt\n0.750001 0.250001 0.500001 Pt\n",
"nsites": 5,
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"elements": [
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"volume": 87.34361077743407,
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"formula_full": "Dy1 Si2 Pt2",
"formula_reduced": "Dy(SiPt)2",
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{
"id": "jvasp-67012",
"created_at": "2022-09-04T14:35:46.964673Z",
"updated_at": "2022-09-04T14:35:46.964700Z",
"structure_string": "Sr1 Ta1 Be1\n1.0\n-1.513871 1.513871 6.624404\n1.513871 -1.513871 6.624404\n1.513871 1.513871 -6.624404\nSr Ta Be\n1 1 1\ndirect\n0.345564 0.345564 0.000000 Sr\n0.630245 0.630245 0.000000 Ta\n0.024190 0.024190 0.000000 Be\n",
"nsites": 3,
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],
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{
"id": "jvasp-54708",
"created_at": "2022-09-04T14:37:27.678758Z",
"updated_at": "2022-09-04T14:37:27.678782Z",
"structure_string": "H4 S2 O8\n1.0\n3.765948 2.282686 -1.735845\n-3.765948 2.282686 1.735845\n-0.422623 0.000000 8.988499\nH S O\n4 2 8\ndirect\n0.500002 0.245622 0.136449 H\n0.245622 0.500002 0.363551 H\n0.363845 0.882143 0.863508 H\n0.882143 0.363844 0.636492 H\n0.852884 0.852883 0.750000 S\n0.102512 0.102512 0.250000 S\n0.602860 0.777168 0.829440 O\n0.777169 0.602860 0.670561 O\n0.307363 0.304762 0.113355 O\n0.304762 0.307362 0.386645 O\n0.194428 0.918429 0.886580 O\n0.918430 0.194427 0.613421 O\n0.773066 0.106273 0.170659 O\n0.106273 0.773065 0.329341 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.09259892980425503,
"volume": 151.18965229506014,
"volume_molar": 6.503466911259352,
"formula_full": "H4 S2 O8",
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"spacegroup": 43
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{
"id": "jvasp-92425",
"created_at": "2022-09-04T14:36:00.061903Z",
"updated_at": "2022-09-04T14:36:00.061932Z",
"structure_string": "Ho1 Si2 Pt2\n1.0\n3.936199 -0.000000 -1.529919\n-0.594648 3.891022 -1.529919\n-0.042552 -0.049549 5.719038\nHo Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.380779 0.380779 0.761558 Si\n0.619221 0.619220 0.238442 Si\n0.750000 0.250000 0.500000 Pt\n0.250000 0.749999 0.500000 Pt\n",
"nsites": 5,
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"elements": [
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"formula_full": "Ho1 Si2 Pt2",
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"spacegroup": 139
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{
"id": "jvasp-47237",
"created_at": "2022-09-04T14:38:09.140506Z",
"updated_at": "2022-09-04T14:38:09.140536Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n7.124838 -0.000000 -0.000000\n0.000000 7.124838 -0.000000\n-0.000000 -0.000000 7.124838\nLi Mn P O\n4 4 4 16\ndirect\n0.202298 0.702298 0.797703 Li\n0.297703 0.297703 0.297703 Li\n0.702298 0.797703 0.202298 Li\n0.797703 0.202298 0.702298 Li\n0.272459 0.727541 0.227541 Mn\n0.227541 0.272459 0.727541 Mn\n0.772459 0.772459 0.772459 Mn\n0.727541 0.227541 0.272459 Mn\n0.529893 0.470107 0.970107 P\n0.470107 0.970107 0.529893 P\n0.970107 0.529893 0.470107 P\n0.029893 0.029893 0.029893 P\n0.822007 0.021348 0.101886 O\n0.898114 0.322007 0.478652 O\n0.601887 0.677993 0.978653 O\n0.677993 0.978653 0.601887 O\n0.651468 0.348532 0.848532 O\n0.478652 0.898114 0.322007 O\n0.521348 0.398114 0.177993 O\n0.151468 0.151468 0.151468 O\n0.322007 0.478652 0.898114 O\n0.398114 0.177993 0.521348 O\n0.101886 0.822007 0.021348 O\n0.177993 0.521348 0.398114 O\n0.848532 0.651468 0.348532 O\n0.978653 0.601887 0.677993 O\n0.348532 0.848532 0.651468 O\n0.021348 0.101886 0.822007 O\n",
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"density_atomic": 0.07741641374444026,
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"formula_full": "Li4 Mn4 P4 O16",
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"spacegroup": 198
},
{
"id": "jvasp-20179",
"created_at": "2022-09-04T14:37:56.891185Z",
"updated_at": "2022-09-04T14:37:56.891210Z",
"structure_string": "Al12 Re1\n1.0\n6.184212 -0.000000 -2.186450\n-3.092107 5.355685 -2.186450\n-0.000000 -0.000000 6.559348\nAl Re\n12 1\ndirect\n0.496713 0.307465 0.189247 Al\n0.307464 0.810752 0.118218 Al\n0.189246 0.881781 0.692534 Al\n0.692534 0.810752 0.503286 Al\n0.810753 0.118218 0.307465 Al\n0.692534 0.189247 0.881782 Al\n0.810752 0.503286 0.692535 Al\n0.189246 0.496713 0.307465 Al\n0.307465 0.189247 0.496713 Al\n0.118218 0.307465 0.810753 Al\n0.881781 0.692534 0.189246 Al\n0.503286 0.692534 0.810753 Al\n0.000000 0.000000 0.000000 Re\n",
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],
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{
"id": "jvasp-45233",
"created_at": "2022-09-04T14:38:00.601048Z",
"updated_at": "2022-09-04T14:38:00.601067Z",
"structure_string": "Li2 Cr1 Fe1 O4\n1.0\n5.084593 -0.151905 0.000000\n2.088683 4.638272 -0.000000\n-3.586639 -2.243183 2.824946\nLi Cr Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500001 Li\n0.500000 0.499999 -0.000000 Li\n0.750000 0.250000 0.500001 Cr\n0.000000 0.000000 0.000000 Fe\n0.513457 0.013457 0.500001 O\n0.235484 0.235484 -0.000000 O\n0.986543 0.486543 0.500001 O\n0.764515 0.764514 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:49.285217Z",
"updated_at": "2022-09-04T14:38:49.285237Z",
"structure_string": "K4 Ba1 U3 O12\n1.0\n7.155993 0.051550 -2.456620\n-3.455254 6.266746 -2.456620\n0.030194 0.051550 7.565865\nK Ba U O\n4 1 3 12\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 -0.000000 K\n-0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.297740 0.297740 0.030760 O\n0.702260 0.969241 0.702260 O\n0.969240 0.702260 0.702260 O\n0.702260 0.702260 0.969240 O\n0.249307 0.500000 0.750692 O\n0.500000 0.249308 0.750692 O\n0.500000 0.750693 0.249308 O\n0.750693 0.500000 0.249307 O\n0.030760 0.297740 0.297740 O\n0.249308 0.750693 0.500000 O\n0.750692 0.249308 0.500000 O\n0.297740 0.030760 0.297740 O\n",
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{
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"created_at": "2022-09-04T14:37:28.417454Z",
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"structure_string": "Ca2 Cr4 S8\n1.0\n7.235300 0.006755 0.002746\n-3.611563 -6.289318 0.003932\n-3.617131 1.933112 -5.981513\nCa Cr S\n2 4 8\ndirect\n-0.000006 -0.000009 0.000011 Ca\n0.500009 0.500005 0.499996 Ca\n0.000008 0.000006 0.500012 Cr\n0.500010 0.000006 0.000005 Cr\n0.499997 0.999995 0.499999 Cr\n0.000001 0.499998 0.500012 Cr\n0.026775 0.762189 0.291363 S\n0.029580 0.759412 0.740608 S\n0.473215 0.208644 0.737802 S\n0.529565 0.240583 0.259409 S\n0.526799 0.791366 0.262200 S\n0.970440 0.240601 0.259418 S\n0.470431 0.759408 0.740590 S\n0.973217 0.237801 0.708655 S\n",
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]
}