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{
"id": "jvasp-106844",
"created_at": "2022-09-04T14:36:50.307645Z",
"updated_at": "2022-09-04T14:36:50.307655Z",
"structure_string": "Ba1 Sc1 O2 F1\n1.0\n4.184601 -0.000000 0.000000\n0.000000 4.184601 0.000000\n-0.000000 -0.000000 4.186347\nBa Sc O F\n1 1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n0.000000 0.000000 0.500000 F\n",
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{
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{
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"structure_string": "Ba2 V2 Se4 S2\n1.0\n6.941744 0.004384 0.000000\n-3.524913 5.980202 0.000000\n-0.000000 -0.000000 5.857392\nBa V Se S\n2 2 4 2\ndirect\n0.334290 0.665709 -0.000000 Ba\n0.666218 0.333781 0.500000 Ba\n0.994795 0.005203 0.255879 V\n0.994795 0.005203 0.744121 V\n0.172952 0.827047 0.500000 Se\n0.335327 0.171943 -0.000000 Se\n0.828056 0.664672 -0.000000 Se\n0.827967 0.172031 -0.000000 Se\n0.681244 0.834733 0.500000 S\n0.165266 0.318756 0.500000 S\n",
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"density": 5.1643025241812595,
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"volume": 243.24861329759597,
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"formula_full": "Ba2 V2 Se4 S2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 38
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{
"id": "jvasp-107272",
"created_at": "2022-09-04T14:36:58.274381Z",
"updated_at": "2022-09-04T14:36:58.274391Z",
"structure_string": "Y1 Cu1 Si2 Ni1\n1.0\n3.708121 -0.015223 -4.212725\n-0.539519 3.668694 -4.212725\n0.013203 0.015223 5.612223\nY Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.249999 0.749999 0.499998 Cu\n0.622321 0.622321 -0.000002 Si\n0.377678 0.377678 -0.000001 Si\n0.749999 0.250000 0.499998 Ni\n",
"nsites": 5,
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"spacegroup": 119
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{
"id": "jvasp-103643",
"created_at": "2022-09-04T14:36:51.645541Z",
"updated_at": "2022-09-04T14:36:51.645565Z",
"structure_string": "Sm2 Mn4 Si2 C2\n1.0\n5.633934 0.010103 0.000000\n-4.359719 3.568496 0.000000\n0.000000 0.000000 7.001528\nSm Mn Si C\n2 4 2 2\ndirect\n0.546126 0.453874 0.250000 Sm\n0.453874 0.546126 0.750000 Sm\n0.831780 0.168218 0.063267 Mn\n0.168219 0.831782 0.936734 Mn\n0.168219 0.831782 0.563267 Mn\n0.831780 0.168218 0.436734 Mn\n0.266835 0.733166 0.250000 Si\n0.733164 0.266834 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"density": 7.0703496217699655,
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"volume": 141.07180753010465,
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"formula_full": "Sm2 Mn4 Si2 C2",
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{
"id": "jvasp-100836",
"created_at": "2022-09-04T14:36:50.906335Z",
"updated_at": "2022-09-04T14:36:50.906355Z",
"structure_string": "Dy1 Zn1 Cu1 As2\n1.0\n4.122225 -0.000000 0.000000\n-2.061112 3.569952 0.000000\n-0.000000 -0.000000 6.723745\nDy Zn Cu As\n1 1 1 2\ndirect\n0.000000 0.000000 0.016715 Dy\n0.333333 0.666666 0.624850 Zn\n0.666666 0.333333 0.354250 Cu\n0.666666 0.333333 0.752421 As\n0.333333 0.666666 0.251763 As\n",
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{
"id": "jvasp-107712",
"created_at": "2022-09-04T14:37:02.616267Z",
"updated_at": "2022-09-04T14:37:02.616300Z",
"structure_string": "Dy2 Mn4 Si2 C2\n1.0\n5.586098 0.004483 0.000000\n-4.360468 3.491536 0.000000\n-0.000000 -0.000000 6.961212\nDy Mn Si C\n2 4 2 2\ndirect\n0.544021 0.455979 0.250000 Dy\n0.455979 0.544021 0.750000 Dy\n0.831597 0.168402 0.061849 Mn\n0.168403 0.831598 0.938151 Mn\n0.168403 0.831598 0.561849 Mn\n0.831597 0.168402 0.438151 Mn\n0.265068 0.734933 0.250000 Si\n0.734933 0.265067 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"elements": [
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"density": 7.635642983001164,
"density_atomic": 0.0735791913782659,
"volume": 135.9079899178375,
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"formula_full": "Dy2 Mn4 Si2 C2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 63
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{
"id": "jvasp-12132",
"created_at": "2022-09-04T14:37:04.979469Z",
"updated_at": "2022-09-04T14:37:04.979495Z",
"structure_string": "Mn4 Sb4 Se8 Br4\n1.0\n3.985118 -0.000000 0.000000\n-0.000000 9.939904 0.000000\n0.000000 0.000000 12.891269\nMn Sb Se Br\n4 4 8 4\ndirect\n0.750000 0.493849 0.762879 Mn\n0.750000 0.993849 0.737121 Mn\n0.250000 0.006151 0.262879 Mn\n0.250000 0.506150 0.237121 Mn\n0.250000 0.810182 0.964222 Sb\n0.750000 0.689817 0.464222 Sb\n0.250000 0.310182 0.535778 Sb\n0.750000 0.189818 0.035778 Sb\n0.750000 0.444791 0.381322 Se\n0.250000 0.055209 0.881322 Se\n0.250000 0.749018 0.322197 Se\n0.750000 0.944791 0.118678 Se\n0.750000 0.250981 0.677803 Se\n0.750000 0.750981 0.822197 Se\n0.250000 0.555208 0.618678 Se\n0.250000 0.249019 0.177803 Se\n0.250000 0.931470 0.610655 Br\n0.250000 0.431470 0.889345 Br\n0.750000 0.068530 0.389345 Br\n0.750000 0.568530 0.110655 Br\n",
"nsites": 20,
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"density_atomic": 0.03916615599876873,
"volume": 510.64495582943454,
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"formula_full": "Mn4 Sb4 Se8 Br4",
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"spacegroup": 62
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{
"id": "jvasp-104635",
"created_at": "2022-09-04T14:36:51.637964Z",
"updated_at": "2022-09-04T14:36:51.637994Z",
"structure_string": "U2 Mn4 Si2 C2\n1.0\n5.650398 0.006473 0.000000\n-4.406374 3.537076 0.000000\n0.000000 0.000000 6.612596\nU Mn Si C\n2 4 2 2\ndirect\n0.557305 0.442696 0.250000 U\n0.442696 0.557305 0.750000 U\n0.833717 0.166283 0.060657 Mn\n0.166285 0.833718 0.939344 Mn\n0.166285 0.833718 0.560657 Mn\n0.833717 0.166283 0.439343 Mn\n0.275640 0.724362 0.250000 Si\n0.724362 0.275638 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "U2 Mn4 Si2 C2",
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{
"id": "jvasp-107711",
"created_at": "2022-09-04T14:37:02.478093Z",
"updated_at": "2022-09-04T14:37:02.478112Z",
"structure_string": "Y2 Si2 Ru4 C2\n1.0\n5.889930 -0.010613 0.000000\n-4.656549 3.606653 0.000000\n-0.000000 -0.000000 7.142093\nY Si Ru C\n2 2 4 2\ndirect\n0.547109 0.452891 0.250000 Y\n0.452890 0.547109 0.750000 Y\n0.269025 0.730974 0.250000 Si\n0.730974 0.269026 0.750000 Si\n0.836181 0.163820 0.056307 Ru\n0.163819 0.836180 0.943693 Ru\n0.163819 0.836180 0.556307 Ru\n0.836181 0.163820 0.443693 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Y2 Si2 Ru4 C2",
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"spacegroup": 63
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{
"id": "jvasp-104732",
"created_at": "2022-09-04T14:36:50.472935Z",
"updated_at": "2022-09-04T14:36:50.472967Z",
"structure_string": "K1 Ti1 O2 F1\n1.0\n3.866977 -0.000000 0.000000\n0.000000 3.866977 0.000000\n0.000000 0.000000 4.147090\nK Ti O F\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 F\n",
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},
{
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"created_at": "2022-09-04T14:38:46.946451Z",
"updated_at": "2022-09-04T14:38:46.946482Z",
"structure_string": "Ce1 Cu1 Si2 Ni1\n1.0\n3.784155 -0.009091 -4.156086\n-0.573553 3.740447 -4.156086\n0.007822 0.009091 5.620749\nCe Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Cu\n0.624302 0.624303 -0.000001 Si\n0.375697 0.375698 -0.000000 Si\n0.749999 0.250000 0.499999 Ni\n",
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}