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{
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{
"id": "jvasp-51246",
"created_at": "2022-09-04T14:37:03.487741Z",
"updated_at": "2022-09-04T14:37:03.487750Z",
"structure_string": "Be1 Cu1 Br1\n1.0\n0.000000 3.031933 3.031933\n3.031933 -0.000000 3.031933\n3.031933 3.031933 0.000000\nBe Cu Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Cu\n0.499999 0.499999 0.499999 Br\n",
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{
"id": "jvasp-70147",
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"structure_string": "Ti1 Be2 Zn1\n1.0\n-2.039080 2.039080 2.886099\n2.039080 -2.039080 2.886099\n2.039080 2.039080 -2.886099\nTi Be Zn\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.250000 0.500000 Zn\n",
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{
"id": "jvasp-88927",
"created_at": "2022-09-04T14:35:56.042545Z",
"updated_at": "2022-09-04T14:35:56.042571Z",
"structure_string": "K2 Hg3 Ge2 S8\n1.0\n6.412299 0.101927 0.351317\n0.957603 6.341212 0.351317\n-0.060631 -0.053006 9.743263\nK Hg Ge S\n2 3 2 8\ndirect\n0.614408 0.933878 0.237751 K\n0.066122 0.385592 0.762249 K\n0.481000 0.519000 0.000000 Hg\n0.162940 0.837060 0.500000 Hg\n0.650718 0.349281 0.500000 Hg\n0.572493 0.897208 0.733818 Ge\n0.102791 0.427507 0.266182 Ge\n0.246449 0.277193 0.069098 S\n0.722807 0.753551 0.930902 S\n0.229900 0.853477 0.746563 S\n0.146523 0.770099 0.253438 S\n0.760079 0.389701 0.256327 S\n0.236519 0.267040 0.453995 S\n0.732959 0.763481 0.546006 S\n0.610299 0.239921 0.743674 S\n",
"nsites": 15,
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"elements": [
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"density": 4.542326721405761,
"density_atomic": 0.03793035979803953,
"volume": 395.4615795860521,
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"formula_full": "K2 Hg3 Ge2 S8",
"formula_reduced": "K2Hg3(GeS4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 5
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{
"id": "jvasp-9455",
"created_at": "2022-09-04T14:38:05.442269Z",
"updated_at": "2022-09-04T14:38:05.442304Z",
"structure_string": "Ca4 Co4 O8\n1.0\n3.245027 -0.001667 -0.002177\n0.003644 6.930588 0.227930\n0.006218 1.055417 8.552747\nCa Co O\n4 4 8\ndirect\n0.741937 0.755265 0.965035 Ca\n0.241940 0.216535 0.055047 Ca\n0.741947 0.886403 0.349212 Ca\n0.241933 0.085394 0.670872 Ca\n0.741946 0.417917 0.759713 Co\n0.241941 0.653134 0.650504 Co\n0.741948 0.318661 0.369579 Co\n0.241939 0.553882 0.260371 Co\n0.741945 0.435076 0.152285 O\n0.741939 0.313838 0.578181 O\n0.241945 0.657957 0.441901 O\n0.241934 0.536722 0.867798 O\n0.741937 0.139004 0.885151 O\n0.741934 0.842363 0.665606 O\n0.241945 0.832795 0.134932 O\n0.241949 0.129437 0.354476 O\n",
"nsites": 16,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 4.54239918411094,
"density_atomic": 0.0835202452584737,
"volume": 191.57031867523992,
"volume_molar": 7.210396403127198,
"formula_full": "Ca4 Co4 O8",
"formula_reduced": "CaCoO2",
"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-8103",
"created_at": "2022-09-04T14:37:04.492910Z",
"updated_at": "2022-09-04T14:37:04.492935Z",
"structure_string": "Cr1 Cu1 S2\n1.0\n3.348818 -0.022922 5.537369\n1.526785 2.980610 5.537369\n-0.037785 -0.022922 6.471136\nCr Cu S\n1 1 2\ndirect\n0.999443 0.999441 0.999437 Cr\n0.146460 0.146460 0.146460 Cu\n0.744310 0.744308 0.744306 S\n0.266093 0.266093 0.266092 S\n",
"nsites": 4,
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],
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"volume": 65.6779399298181,
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"formula_full": "Cr1 Cu1 S2",
"formula_reduced": "CrCuS2",
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"spacegroup": 160
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{
"id": "jvasp-80729",
"created_at": "2022-09-04T14:37:17.027038Z",
"updated_at": "2022-09-04T14:37:17.027058Z",
"structure_string": "Cr1 Cu1 S2\n1.0\n3.349940 -0.022136 5.536618\n1.527796 2.981346 5.536618\n-0.036487 -0.022136 6.471083\nCr Cu S\n1 1 2\ndirect\n0.000786 0.000786 0.000786 Cr\n0.853765 0.853763 0.853765 Cu\n0.255918 0.255917 0.255918 S\n0.734131 0.734130 0.734132 S\n",
"nsites": 4,
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"density": 4.542672525278029,
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"formula_full": "Cr1 Cu1 S2",
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{
"id": "jvasp-117313",
"created_at": "2022-09-04T14:38:26.481569Z",
"updated_at": "2022-09-04T14:38:26.481585Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.691479 -0.005244 -1.646688\n-1.951318 6.501052 -3.153540\n-0.052464 -0.076299 7.558280\nLi Mn Co O\n8 2 4 14\ndirect\n0.576235 0.219388 0.075929 Li\n0.001994 0.509342 0.503003 Li\n0.427825 0.777624 0.912968 Li\n0.852344 0.076255 0.359882 Li\n0.290565 0.359530 0.785197 Li\n0.710939 0.637419 0.222866 Li\n0.141047 0.919195 0.639714 Li\n0.569891 0.707446 0.569379 Li\n-0.006718 0.996660 0.991304 Mn\n0.291963 0.855120 0.291500 Mn\n0.713556 0.141446 0.713996 Co\n0.145987 0.430520 0.145519 Co\n0.429180 0.288048 0.429770 Co\n0.855197 0.573096 0.856210 Co\n0.143716 0.678526 0.375555 O\n0.119849 0.179957 0.898058 O\n0.543711 0.451176 0.317285 O\n0.001024 0.757946 0.768032 O\n0.404334 0.035070 0.182991 O\n0.829065 0.324375 0.616442 O\n0.267880 0.610184 0.046307 O\n0.691722 0.902411 0.461973 O\n0.024434 0.249097 0.244116 O\n0.448568 0.523374 0.676409 O\n0.877669 0.825018 0.100475 O\n0.305262 0.102697 0.529327 O\n0.742034 0.392088 0.955446 O\n0.600739 0.976992 0.830349 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.542684853449896,
"density_atomic": 0.12253277370441562,
"volume": 228.5102928261795,
"volume_molar": 4.914718387528826,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
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{
"id": "jvasp-56656",
"created_at": "2022-09-04T14:38:33.033431Z",
"updated_at": "2022-09-04T14:38:33.033461Z",
"structure_string": "Ti4 Mn2 O8\n1.0\n5.243260 0.000000 3.027197\n1.747753 4.943393 3.027197\n-0.000000 -0.000000 6.054395\nTi Mn O\n4 2 8\ndirect\n0.500000 0.500000 0.000001 Ti\n0.500000 -0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.125000 0.125000 0.125000 Mn\n0.875000 0.874999 0.875001 Mn\n0.740018 0.740018 0.279945 O\n0.259981 0.259981 0.259982 O\n0.259981 0.259981 0.720056 O\n0.279944 0.740018 0.740019 O\n0.740018 0.279944 0.740018 O\n0.259981 0.720056 0.259982 O\n0.740018 0.740018 0.740019 O\n0.720056 0.259981 0.259982 O\n",
"nsites": 14,
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"density_atomic": 0.08921353575274935,
"volume": 156.9268596057023,
"volume_molar": 6.750254554073553,
"formula_full": "Ti4 Mn2 O8",
"formula_reduced": "Ti2MnO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-9686",
"created_at": "2022-09-04T14:38:08.854498Z",
"updated_at": "2022-09-04T14:38:08.854526Z",
"structure_string": "Zr2 Si2 O8\n1.0\n5.351540 0.009345 -1.630912\n-2.933390 4.475969 -1.630912\n-0.005039 -0.009345 5.594536\nZr Si O\n2 2 8\ndirect\n0.125000 0.875000 0.250001 Zr\n0.875000 0.125000 0.750001 Zr\n0.625000 0.375000 0.250001 Si\n0.375000 0.625000 0.750001 Si\n0.804673 0.370162 0.065489 O\n0.739184 0.804672 0.934513 O\n0.370161 0.804672 0.565489 O\n0.804673 0.739184 0.434513 O\n0.260816 0.195328 0.065489 O\n0.195327 0.629838 0.934512 O\n0.195327 0.260816 0.565489 O\n0.629839 0.195328 0.434512 O\n",
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"volume": 133.9981343820459,
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"formula_full": "Zr2 Si2 O8",
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"spacegroup": 141
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{
"id": "jvasp-50744",
"created_at": "2022-09-04T14:37:00.274953Z",
"updated_at": "2022-09-04T14:37:00.274969Z",
"structure_string": "Li4 Ag2 F6\n1.0\n5.315834 -0.098566 -0.000000\n-2.569363 4.654695 -0.000000\n-0.000000 -0.000000 5.335232\nLi Ag F\n4 2 6\ndirect\n0.166652 0.833347 0.000000 Li\n0.166652 0.833347 0.500000 Li\n0.833347 0.166651 0.000000 Li\n0.833347 0.166651 0.500000 Li\n0.499713 0.499713 0.750000 Ag\n0.500286 0.500285 0.250000 Ag\n0.075040 0.499910 0.250000 F\n0.075053 0.075053 0.750000 F\n0.500089 0.924959 0.750000 F\n0.499910 0.075039 0.250000 F\n0.924946 0.924945 0.250000 F\n0.924959 0.500088 0.750000 F\n",
"nsites": 12,
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"formula_full": "Li4 Ag2 F6",
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"spacegroup": 193
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{
"id": "jvasp-10228",
"created_at": "2022-09-04T14:38:10.562828Z",
"updated_at": "2022-09-04T14:38:10.562848Z",
"structure_string": "Na5 Re1 O6\n1.0\n5.541344 -0.262585 -1.007368\n-2.782614 4.799219 -1.007368\n0.012630 0.020771 5.603239\nNa Re O\n5 1 6\ndirect\n0.825871 0.174130 0.500000 Na\n0.333817 0.666184 -0.000000 Na\n0.666184 0.333817 -0.000000 Na\n0.500000 0.500001 0.500000 Na\n0.174130 0.825871 0.500000 Na\n0.000000 0.000000 0.000000 Re\n0.795135 0.795135 0.206710 O\n0.350223 0.070665 0.215006 O\n0.929336 0.649778 0.784993 O\n0.649778 0.929336 0.784993 O\n0.070665 0.350223 0.215006 O\n0.204866 0.204866 0.793290 O\n",
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"formula_full": "Na5 Re1 O6",
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"spacegroup": 12
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{
"id": "jvasp-68220",
"created_at": "2022-09-04T14:36:14.798587Z",
"updated_at": "2022-09-04T14:36:14.798617Z",
"structure_string": "Sc2 Be1 Co1\n1.0\n-2.167564 2.167564 3.069900\n2.167564 -2.167564 3.069900\n2.167564 2.167564 -3.069900\nSc Be Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.749999 0.499999 Sc\n0.500000 0.500000 0.000000 Be\n0.749999 0.250000 0.499999 Co\n",
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"formula_full": "Sc2 Be1 Co1",
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"formula_anonymous": "ABC2",
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}
]
}