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{
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"results": [
{
"id": "jvasp-32188",
"created_at": "2022-09-04T14:37:59.647953Z",
"updated_at": "2022-09-04T14:37:59.647977Z",
"structure_string": "H8 I2 N2 O8\n1.0\n5.567920 0.000001 -2.395590\n-1.030699 5.471690 -2.395589\n-0.072977 -0.088008 7.498763\nH I N O\n8 2 2 8\ndirect\n0.641686 0.059299 0.348983 H\n0.289684 0.141686 0.848983 H\n0.559299 0.207297 0.848983 H\n0.707297 0.789684 0.348983 H\n0.358313 0.940700 0.651016 H\n0.710315 0.858314 0.151016 H\n0.440700 0.792702 0.151016 H\n0.292702 0.210315 0.651016 H\n0.874999 0.625000 0.749999 I\n0.125000 0.375000 0.250000 I\n0.375000 0.125000 0.749999 N\n0.625000 0.875000 0.250000 N\n0.658277 0.337453 0.586899 O\n0.341722 0.662547 0.413100 O\n0.071378 0.250554 0.413100 O\n0.750554 0.841722 0.913100 O\n0.837453 0.428622 0.086899 O\n0.249445 0.158278 0.086899 O\n0.928621 0.749445 0.586899 O\n0.162546 0.571378 0.913100 O\n",
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{
"id": "jvasp-51609",
"created_at": "2022-09-04T14:38:29.969899Z",
"updated_at": "2022-09-04T14:38:29.969922Z",
"structure_string": "Na4 V4 Zn2 O14\n1.0\n8.330574 0.000000 -0.000000\n-0.000000 8.330574 -0.000000\n0.000000 -0.000000 5.072141\nNa V Zn O\n4 4 2 14\ndirect\n0.162859 0.337141 0.491137 Na\n0.337141 0.837141 0.508863 Na\n0.662859 0.162859 0.508863 Na\n0.837141 0.662859 0.491137 Na\n0.145148 0.645148 0.920544 V\n0.645148 0.854851 0.079455 V\n0.354852 0.145148 0.079455 V\n0.854851 0.354852 0.920544 V\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.353120 0.146880 0.750181 O\n0.904425 0.170320 0.789135 O\n0.670320 0.404425 0.789135 O\n0.595575 0.670320 0.210865 O\n0.500000 0.000000 0.204995 O\n0.853120 0.353120 0.249819 O\n0.000000 0.500000 0.795005 O\n0.146880 0.646879 0.249819 O\n0.404425 0.329680 0.210865 O\n0.829680 0.904425 0.210865 O\n0.329680 0.595575 0.789135 O\n0.646879 0.853120 0.750181 O\n0.170320 0.095575 0.210865 O\n0.095575 0.829680 0.789135 O\n",
"nsites": 24,
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"density_atomic": 0.06818205248423313,
"volume": 351.9987903788892,
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"formula_full": "Na4 V4 Zn2 O14",
"formula_reduced": "Na2V2ZnO7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 113
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{
"id": "jvasp-54735",
"created_at": "2022-09-04T14:37:58.217956Z",
"updated_at": "2022-09-04T14:37:58.217975Z",
"structure_string": "Sr2 H8 O12\n1.0\n3.868153 4.350697 0.192388\n-3.868153 4.350697 -0.192388\n-0.098682 0.000000 6.028506\nSr H O\n2 8 12\ndirect\n0.812354 0.812325 0.749816 Sr\n0.187675 0.187647 0.249815 Sr\n-0.012186 0.679117 0.245201 H\n0.679127 -0.012241 0.254432 H\n0.012242 0.320873 0.754432 H\n0.320883 0.012186 0.745202 H\n0.387316 0.703575 0.426369 H\n0.296426 0.612685 0.926369 H\n0.612726 0.296351 0.573275 H\n0.703650 0.387275 0.073274 H\n0.458936 0.097330 0.580036 O\n0.097394 0.458919 0.919586 O\n0.402536 0.743214 0.932609 O\n0.743235 0.402483 0.567049 O\n0.597518 0.256766 0.067049 O\n0.061305 0.771732 0.378421 O\n0.228269 0.938696 0.878421 O\n0.938734 0.228227 0.621226 O\n0.771773 0.061267 0.121226 O\n0.902671 0.541065 0.080036 O\n0.256787 0.597465 0.432609 O\n0.541081 0.902607 0.419586 O\n",
"nsites": 22,
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"elements": [
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"H",
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],
"chemical_system": "H-O-Sr",
"density": 3.0687943978205054,
"density_atomic": 0.10833457155624208,
"volume": 203.07460198500587,
"volume_molar": 5.558835626975822,
"formula_full": "Sr2 H8 O12",
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"formula_anonymous": "AB4C6",
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"spacegroup": 15
},
{
"id": "jvasp-100677",
"created_at": "2022-09-04T14:36:50.482657Z",
"updated_at": "2022-09-04T14:36:50.482680Z",
"structure_string": "K2 In1 Ag1 Cl6\n1.0\n6.343717 -0.000000 3.662547\n2.114572 5.980913 3.662547\n-0.000000 -0.000000 7.325093\nK In Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.755600 0.244400 0.244400 Cl\n0.244400 0.244400 0.755600 Cl\n0.244400 0.755600 0.755600 Cl\n0.244400 0.755600 0.244400 Cl\n0.755600 0.244400 0.755600 Cl\n0.755600 0.755600 0.244401 Cl\n",
"nsites": 10,
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"Cl"
],
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"density": 3.0686712224966426,
"density_atomic": 0.0359811940604889,
"volume": 277.92296117768484,
"volume_molar": 16.73691192648034,
"formula_full": "K2 In1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-93218",
"created_at": "2022-09-04T14:36:09.133783Z",
"updated_at": "2022-09-04T14:36:09.133810Z",
"structure_string": "Ca3 Zn3\n1.0\n4.282177 0.000000 -0.000000\n-2.141087 3.708475 0.000000\n-0.000000 0.000000 10.783621\nCa Zn\n3 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.333333 Ca\n0.333333 0.666668 0.666667 Ca\n0.333333 0.666668 0.166667 Zn\n0.000000 -0.000000 0.500000 Zn\n0.666667 0.333333 0.833333 Zn\n",
"nsites": 6,
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"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 3.068631279469757,
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"volume": 171.24763638794212,
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"formula_full": "Ca3 Zn3",
"formula_reduced": "CaZn",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-35129",
"created_at": "2022-09-04T14:37:31.820907Z",
"updated_at": "2022-09-04T14:37:31.820928Z",
"structure_string": "Ca6 Ge2 O1\n1.0\n4.772465 4.772465 0.000000\n4.772465 -0.000000 -4.772465\n-0.000000 4.772465 -4.772465\nCa Ge O\n6 2 1\ndirect\n0.996814 0.503188 0.996814 Ca\n0.503188 0.996814 0.996814 Ca\n0.996814 0.996814 0.503188 Ca\n0.503188 0.996814 0.503188 Ca\n0.996814 0.503188 0.503188 Ca\n0.503188 0.503188 0.996814 Ca\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.750001 0.750001 0.750001 O\n",
"nsites": 9,
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"elements": [
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"Ge",
"O"
],
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"density": 3.068625717014192,
"density_atomic": 0.04139846682916037,
"volume": 217.39935532251536,
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"formula_full": "Ca6 Ge2 O1",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-114559",
"created_at": "2022-09-04T14:38:41.131528Z",
"updated_at": "2022-09-04T14:38:41.131551Z",
"structure_string": "Ba2 Cl2\n1.0\n5.074726 0.069283 -0.425495\n0.112848 -5.051723 0.503956\n-0.706971 4.296443 -7.670207\nBa Cl\n2 2\ndirect\n0.934031 0.773853 -0.039304 Ba\n0.434075 0.778885 0.467263 Ba\n0.934001 0.526910 0.214820 Cl\n0.434109 0.025824 0.213161 Cl\n",
"nsites": 4,
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"elements": [
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"Cl"
],
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"density": 3.068616341237087,
"density_atomic": 0.02139094750752645,
"volume": 186.99498928659386,
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"formula_full": "Ba2 Cl2",
"formula_reduced": "BaCl",
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"spacegroup": 129
},
{
"id": "jvasp-65082",
"created_at": "2022-09-04T14:36:08.007630Z",
"updated_at": "2022-09-04T14:36:08.007640Z",
"structure_string": "Be1 Te1 P4\n1.0\n0.000000 4.130789 4.130789\n4.130789 0.000000 4.130789\n4.130789 4.130789 -0.000000\nBe Te P\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Te\n0.037378 0.654208 0.654208 P\n0.654208 0.654208 0.654208 P\n0.654208 0.037378 0.654208 P\n0.654208 0.654208 0.037378 P\n",
"nsites": 6,
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"Te",
"P"
],
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"density_atomic": 0.04256201879420766,
"volume": 140.97075679165272,
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"formula_full": "Be1 Te1 P4",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-70631",
"created_at": "2022-09-04T14:36:20.795657Z",
"updated_at": "2022-09-04T14:36:20.795683Z",
"structure_string": "K1 Be2 Co1\n1.0\n2.933787 0.000000 0.000000\n0.000000 2.933787 0.000000\n0.000000 0.000000 7.296599\nK Be Co\n1 2 1\ndirect\n0.500001 0.500001 0.732590 K\n0.000000 0.000000 0.106185 Be\n0.500001 0.500001 0.282559 Be\n0.000000 0.000000 0.378665 Co\n",
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"volume": 62.80260220993889,
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"spacegroup": 99
},
{
"id": "jvasp-42949",
"created_at": "2022-09-04T14:38:12.306960Z",
"updated_at": "2022-09-04T14:38:12.306970Z",
"structure_string": "Na6 Mn2 Si2 B2 O14\n1.0\n0.000000 5.223470 0.008154\n6.414811 0.000000 0.000000\n0.000000 -0.361133 -8.877264\nNa Mn Si B O\n6 2 2 2 14\ndirect\n0.229801 0.750000 0.081805 Na\n0.746694 0.989749 0.263160 Na\n0.746694 0.510250 0.263160 Na\n0.253307 0.489749 0.736840 Na\n0.253307 0.010251 0.736840 Na\n0.770200 0.250000 0.918196 Na\n0.215428 0.250000 0.332897 Mn\n0.784572 0.750000 0.667103 Mn\n0.721216 0.250000 0.571176 Si\n0.278785 0.750000 0.428824 Si\n0.278033 0.250000 0.067491 B\n0.721967 0.750000 0.932509 B\n0.528916 0.750000 0.817296 O\n0.785919 0.050128 0.683154 O\n0.785919 0.449871 0.683154 O\n0.412368 0.250000 0.519172 O\n0.106762 0.750000 0.577107 O\n0.893239 0.250000 0.422893 O\n0.684609 0.750000 0.080028 O\n0.214082 0.550128 0.316846 O\n0.214082 0.949871 0.316846 O\n0.471084 0.250000 0.182704 O\n0.038949 0.250000 0.134049 O\n0.961051 0.750000 0.865951 O\n0.587633 0.750000 0.480828 O\n0.315392 0.250000 0.919972 O\n",
"nsites": 26,
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"volume": 297.43668031469224,
"volume_molar": 6.889252138623839,
"formula_full": "Na6 Mn2 Si2 B2 O14",
"formula_reduced": "Na3MnSiBO7",
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"spacegroup": 11
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{
"id": "jvasp-99388",
"created_at": "2022-09-04T14:36:32.078122Z",
"updated_at": "2022-09-04T14:36:32.078142Z",
"structure_string": "Mg5 Ag1\n1.0\n4.772356 -0.002742 3.387771\n1.748207 4.440626 3.387771\n-0.004028 -0.002742 5.852552\nMg Ag\n5 1\ndirect\n0.657876 0.342125 -0.000001 Mg\n-0.000000 0.657876 0.342124 Mg\n0.342125 0.000000 0.657875 Mg\n0.165175 0.165175 0.165174 Mg\n0.834826 0.834827 0.834824 Mg\n0.500000 0.500001 0.499999 Ag\n",
"nsites": 6,
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{
"id": "jvasp-11095",
"created_at": "2022-09-04T14:38:11.953392Z",
"updated_at": "2022-09-04T14:38:11.953412Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n6.515463 -0.000125 3.761933\n2.171710 6.142686 3.761922\n-0.000129 -0.000105 7.524090\nCa Mn S\n2 4 8\ndirect\n0.874986 0.874969 0.875011 Ca\n0.125023 0.125032 0.124975 Ca\n0.500004 0.500005 0.499994 Mn\n0.500001 0.499978 0.000022 Mn\n-0.000006 0.500005 0.499996 Mn\n0.499988 0.000004 0.500006 Mn\n0.731923 0.731911 0.731917 S\n0.268066 0.268086 0.695789 S\n0.268070 0.695785 0.268082 S\n0.695797 0.268076 0.268077 S\n0.731926 0.304219 0.731918 S\n0.304216 0.731920 0.731926 S\n0.268072 0.268078 0.268084 S\n0.731931 0.731930 0.304202 S\n",
"nsites": 14,
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"S"
],
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"density": 3.068251210133533,
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"volume": 301.1392051587995,
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"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
}
]
}