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{
"id": "jvasp-48230",
"created_at": "2022-09-04T14:38:06.735740Z",
"updated_at": "2022-09-04T14:38:06.735753Z",
"structure_string": "Li4 Cr3 Co3 Ni2 O16\n1.0\n5.637329 -0.018828 -0.064784\n-2.789239 -4.899075 0.064317\n0.105433 0.062074 -9.283759\nLi Cr Co Ni O\n4 3 3 2 16\ndirect\n0.330680 0.669300 0.891559 Li\n0.008782 0.991193 0.996490 Li\n0.012295 0.987665 0.495868 Li\n0.658863 0.341127 0.398108 Li\n0.166121 0.347346 0.210755 Cr\n0.652638 0.833870 0.210755 Cr\n0.833644 0.166330 0.707021 Cr\n0.345894 0.165528 0.715080 Co\n0.834444 0.654080 0.715079 Co\n0.170192 0.829796 0.212282 Co\n0.331870 0.668108 0.490650 Ni\n0.665380 0.334602 0.984717 Ni\n0.835592 0.164393 0.103203 O\n0.328840 0.167819 0.103340 O\n0.669919 0.330053 0.602707 O\n0.959018 0.477578 0.841075 O\n0.522401 0.040959 0.841076 O\n0.167338 0.832633 0.604313 O\n0.474941 0.970064 0.337010 O\n0.474007 0.525985 0.341189 O\n0.678292 0.836023 0.607501 O\n0.003593 0.996384 0.809984 O\n-0.004200 0.004191 0.308112 O\n0.333537 0.666445 0.096439 O\n0.519586 0.480389 0.835658 O\n0.163943 0.321669 0.607502 O\n0.029931 0.525054 0.337014 O\n0.832163 0.671143 0.103340 O\n",
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"formula_full": "Li4 Cr3 Co3 Ni2 O16",
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{
"id": "jvasp-11703",
"created_at": "2022-09-04T14:38:06.746233Z",
"updated_at": "2022-09-04T14:38:06.746261Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746104 0.001988 -1.478684\n-0.860045 5.111562 -2.753599\n-0.001253 -0.000852 6.254269\nCa Mn O\n2 3 8\ndirect\n0.666545 0.724982 0.449963 Ca\n0.333455 0.275019 0.550038 Ca\n0.500001 0.999999 0.000000 Mn\n0.999999 0.740782 0.000001 Mn\n0.999998 0.259219 0.000001 Mn\n0.041439 0.396623 0.793248 O\n0.958562 0.603376 0.206753 O\n0.097648 0.903047 0.806093 O\n0.902353 0.096953 0.193907 O\n0.391857 0.323328 0.201277 O\n0.391858 0.877949 0.201277 O\n0.608144 0.122051 0.798724 O\n0.608145 0.676673 0.798724 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.082080641596522,
"density_atomic": 0.08568550611712716,
"volume": 151.71760766902335,
"volume_molar": 7.0281906857947245,
"formula_full": "Ca2 Mn3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-46355",
"created_at": "2022-09-04T14:38:06.748002Z",
"updated_at": "2022-09-04T14:38:06.748022Z",
"structure_string": "Nb2 V2 O10\n1.0\n6.769639 0.000000 0.000000\n-0.000000 6.769639 0.000000\n-0.000000 -0.000000 4.116649\nNb V O\n2 2 10\ndirect\n0.500000 -0.000000 0.805456 Nb\n0.000000 0.500000 0.194544 Nb\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.958320 0.793119 0.264006 O\n0.206882 0.958320 0.735994 O\n0.500000 -0.000000 0.244701 O\n0.793119 0.041680 0.735994 O\n0.041680 0.206882 0.264006 O\n0.458320 0.293119 0.735994 O\n0.706882 0.458320 0.264006 O\n0.000000 0.500000 0.755299 O\n0.293119 0.541680 0.264006 O\n0.541680 0.706882 0.735994 O\n",
"nsites": 14,
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"elements": [
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"V",
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],
"chemical_system": "Nb-O-V",
"density": 3.9405006121596924,
"density_atomic": 0.07420841857827953,
"volume": 188.65784055527274,
"volume_molar": 8.115171937867778,
"formula_full": "Nb2 V2 O10",
"formula_reduced": "NbVO5",
"formula_anonymous": "ABC5",
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"spacegroup": 85
},
{
"id": "jvasp-37405",
"created_at": "2022-09-04T14:38:06.755447Z",
"updated_at": "2022-09-04T14:38:06.755483Z",
"structure_string": "Tb2 Ag1 Ir1\n1.0\n-0.000000 3.513200 3.513200\n3.513200 -0.000000 3.513200\n3.513200 3.513200 -0.000000\nTb Ag Ir\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Ag\n0.749999 0.749999 0.749999 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.0461234063164826,
"volume": 86.723863639936,
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"formula_full": "Tb2 Ag1 Ir1",
"formula_reduced": "Tb2AgIr",
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"spacegroup": 225
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{
"id": "jvasp-40770",
"created_at": "2022-09-04T14:38:06.757226Z",
"updated_at": "2022-09-04T14:38:06.757245Z",
"structure_string": "Y1 Cd1 Ga1\n1.0\n4.223800 -0.000000 2.438613\n1.407933 3.982238 2.438613\n-0.000000 0.000000 4.877226\nY Cd Ga\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Cd\n0.499999 0.500000 0.500000 Ga\n",
"nsites": 3,
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"elements": [
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"Cd",
"Ga"
],
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"density_atomic": 0.03656939843785514,
"volume": 82.03580392765016,
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"formula_full": "Y1 Cd1 Ga1",
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},
{
"id": "jvasp-77404",
"created_at": "2022-09-04T14:38:06.761326Z",
"updated_at": "2022-09-04T14:38:06.761350Z",
"structure_string": "Sr2 Hg1 Sb1\n1.0\n-6.400714 -4.694855 -11.362119\n-4.322132 -3.112518 -1.915510\n-2.687482 1.510971 -4.746808\nSr Hg Sb\n2 1 1\ndirect\n0.749988 0.000013 0.000014 Sr\n0.250012 -0.000014 -0.000013 Sr\n0.500000 -0.000001 0.000000 Hg\n0.000000 0.000000 0.000000 Sb\n",
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"Hg",
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],
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"density": 6.439946637905901,
"density_atomic": 0.03117608083262156,
"volume": 128.303490790752,
"volume_molar": 19.316542038531804,
"formula_full": "Sr2 Hg1 Sb1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-29296",
"created_at": "2022-09-04T14:38:06.766921Z",
"updated_at": "2022-09-04T14:38:06.766940Z",
"structure_string": "Mo2 P2 O10\n1.0\n4.187744 -0.000000 0.000000\n-0.000000 6.271246 -0.000000\n-0.000000 0.000000 6.271246\nMo P O\n2 2 10\ndirect\n0.804739 0.750000 0.750000 Mo\n0.195259 0.250000 0.250000 Mo\n0.499999 0.750000 0.250000 P\n0.499999 0.250000 0.750000 P\n0.712862 0.799866 0.443711 O\n0.712862 0.056290 0.799866 O\n0.712862 0.443711 0.700135 O\n0.712862 0.700135 0.056290 O\n0.790068 0.250000 0.250000 O\n0.209932 0.750000 0.750000 O\n0.287136 0.299867 0.943710 O\n0.287136 0.200134 0.556290 O\n0.287136 0.943710 0.200134 O\n0.287136 0.556290 0.299867 O\n",
"nsites": 14,
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"elements": [
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"P",
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],
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"density": 4.172288915890911,
"density_atomic": 0.0850041710546508,
"volume": 164.6978004291005,
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"formula_full": "Mo2 P2 O10",
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"formula_anonymous": "ABC5",
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"spacegroup": 85
},
{
"id": "jvasp-37885",
"created_at": "2022-09-04T14:38:06.767774Z",
"updated_at": "2022-09-04T14:38:06.767794Z",
"structure_string": "Ca1 Be1 O3\n1.0\n3.597652 -0.000000 0.000000\n-0.000000 3.597652 0.000000\n-0.000000 -0.000000 3.597652\nCa Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Be\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Be",
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],
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"density": 3.4622538388379516,
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"formula_full": "Ca1 Be1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-18316",
"created_at": "2022-09-04T14:38:06.767840Z",
"updated_at": "2022-09-04T14:38:06.767870Z",
"structure_string": "Dy1 Bi1\n1.0\n3.863243 0.000000 2.230444\n1.287747 3.642301 2.230444\n0.000000 0.000000 4.460890\nDy Bi\n1 1\ndirect\n0.500000 0.500000 0.499999 Dy\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 2,
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"spacegroup": 225
},
{
"id": "jvasp-30231",
"created_at": "2022-09-04T14:38:06.771009Z",
"updated_at": "2022-09-04T14:38:06.771030Z",
"structure_string": "Li4 Co2 Ni4 O12\n1.0\n4.894567 0.032395 -0.001419\n2.461133 4.279402 -0.002378\n0.001725 0.004318 9.587084\nLi Co Ni O\n4 2 4 12\ndirect\n0.333316 0.247141 0.743921 Li\n0.666601 0.251706 0.243914 Li\n0.667032 0.580312 0.743922 Li\n0.332908 0.918533 0.243922 Li\n-0.000232 0.917156 -0.005028 Co\n0.000013 0.581724 0.494969 Co\n0.330520 0.254316 0.003006 Ni\n0.330777 0.913808 0.503001 Ni\n0.669255 0.244563 0.502997 Ni\n0.668998 0.585078 0.003005 Ni\n0.663406 0.253985 0.894424 O\n0.665018 -0.070493 0.105325 O\n0.334570 0.594711 0.105325 O\n0.334821 0.569361 0.605319 O\n0.336331 0.244906 0.394423 O\n0.000059 0.264539 0.605619 O\n0.336105 0.917659 0.894440 O\n-0.000269 0.579032 0.896057 O\n-0.000216 0.234310 0.105625 O\n0.663620 0.581252 0.394431 O\n-0.000014 0.919873 0.396050 O\n0.665272 0.904138 0.605322 O\n",
"nsites": 22,
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"elements": [
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"volume": 200.04501657582057,
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"formula_full": "Li4 Co2 Ni4 O12",
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},
{
"id": "jvasp-52528",
"created_at": "2022-09-04T14:38:06.774219Z",
"updated_at": "2022-09-04T14:38:06.774244Z",
"structure_string": "Li4 Sb4 O12\n1.0\n5.987931 0.000000 -0.000000\n0.000000 5.987931 0.000000\n-0.000000 -0.000000 5.987931\nLi Sb O\n4 4 12\ndirect\n0.873985 0.873985 0.873985 Li\n0.626014 0.126014 0.373985 Li\n0.373985 0.626014 0.126014 Li\n0.126014 0.373985 0.626014 Li\n0.091097 0.908903 0.408903 Sb\n0.408903 0.091097 0.908903 Sb\n0.591097 0.591097 0.591097 Sb\n0.908903 0.408903 0.091097 Sb\n0.773057 0.864922 0.514558 O\n0.726943 0.135078 0.014558 O\n0.635078 0.485442 0.273057 O\n0.485442 0.273057 0.635078 O\n0.514558 0.773057 0.864922 O\n0.135078 0.014558 0.726943 O\n0.273057 0.635078 0.485442 O\n0.226943 0.364922 0.985441 O\n0.864922 0.514558 0.773057 O\n0.985441 0.226943 0.364922 O\n0.364922 0.985441 0.226943 O\n0.014558 0.726943 0.135078 O\n",
"nsites": 20,
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],
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"density": 5.466549818236633,
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"volume": 214.69916813571822,
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"formula_full": "Li4 Sb4 O12",
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"formula_anonymous": "ABC3",
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{
"id": "jvasp-37987",
"created_at": "2022-09-04T14:38:06.774804Z",
"updated_at": "2022-09-04T14:38:06.774821Z",
"structure_string": "Ac6 Sc2\n1.0\n3.861153 -6.687713 -0.000000\n3.861153 6.687713 0.000000\n-0.000000 0.000000 6.098792\nAc Sc\n6 2\ndirect\n0.172025 0.344051 0.750000 Ac\n0.655948 0.827974 0.750000 Ac\n0.827974 0.655948 0.250000 Ac\n0.344051 0.172025 0.250000 Ac\n0.172025 0.827974 0.750000 Ac\n0.827974 0.172025 0.250000 Ac\n0.666667 0.333333 0.750000 Sc\n0.333333 0.666667 0.250000 Sc\n",
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}
]
}