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{
"id": "jvasp-10868",
"created_at": "2022-09-04T14:38:28.279547Z",
"updated_at": "2022-09-04T14:38:28.279577Z",
"structure_string": "Mg1 Sn1 B2 O6\n1.0\n4.314229 -0.009061 3.726025\n1.699843 3.965247 3.726025\n-0.013775 -0.009061 5.700494\nMg Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500001 0.499998 Sn\n0.751597 0.751598 0.751594 B\n0.248404 0.248404 0.248403 B\n0.750910 0.460236 0.042267 O\n0.042268 0.750911 0.460235 O\n0.539764 0.957733 0.249088 O\n0.249090 0.539765 0.957730 O\n0.957732 0.249090 0.539762 O\n0.460237 0.042269 0.750909 O\n",
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{
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"structure_string": "Ba2 Mn3 Sb2 O2\n1.0\n4.059979 0.000000 -0.834982\n-0.171724 4.056346 -0.834982\n0.189065 0.197238 11.207326\nBa Mn Sb O\n2 3 2 2\ndirect\n0.585282 0.585282 0.170563 Ba\n0.414718 0.414719 0.829438 Ba\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750001 0.500000 Mn\n0.175874 0.175874 0.351749 Sb\n0.824126 0.824127 0.648252 Sb\n0.000001 0.500001 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
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"formula_full": "Ba2 Mn3 Sb2 O2",
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{
"id": "jvasp-19358",
"created_at": "2022-09-04T14:38:28.602072Z",
"updated_at": "2022-09-04T14:38:28.602107Z",
"structure_string": "Zn4 Bi2 Sb2 O12\n1.0\n0.000000 5.514823 0.004634\n8.172270 0.000000 0.000000\n0.000000 -0.205082 -5.594504\nZn Bi Sb O\n4 2 2 12\ndirect\n0.522230 0.750000 0.505692 Zn\n0.477770 0.250000 0.494308 Zn\n0.011163 0.750000 0.966931 Zn\n0.988837 0.250000 0.033069 Zn\n0.000000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.361735 0.572563 0.308316 O\n0.863450 0.750000 0.633124 O\n0.638265 0.072563 0.691685 O\n0.614925 0.250000 0.137790 O\n0.819561 0.926374 0.125680 O\n0.180439 0.073626 0.874320 O\n0.819561 0.573626 0.125680 O\n0.361735 0.927437 0.308316 O\n0.385075 0.750000 0.862210 O\n0.638265 0.427437 0.691685 O\n0.180439 0.426374 0.874320 O\n0.136550 0.250000 0.366876 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07932452858431885,
"volume": 252.1288226596996,
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"formula_full": "Zn4 Bi2 Sb2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "jvasp-46867",
"created_at": "2022-09-04T14:38:08.602573Z",
"updated_at": "2022-09-04T14:38:08.602607Z",
"structure_string": "Li3 Ni4 O4 F3\n1.0\n-0.000000 -2.041725 -2.041725\n0.000000 2.041725 -2.041725\n14.875306 0.000000 2.041725\nLi Ni O F\n3 4 4 3\ndirect\n0.496469 0.496469 0.992939 Li\n0.360674 0.360674 0.721346 Li\n0.928570 0.928570 0.857143 Li\n0.070095 0.070095 0.140189 Ni\n0.641522 0.641522 0.283047 Ni\n0.215619 0.215619 0.431238 Ni\n0.787047 0.787047 0.574096 Ni\n0.569188 0.569188 0.138379 O\n0.141681 0.141681 0.283361 O\n0.715461 0.715461 0.430926 O\n0.287954 0.287954 0.575907 O\n0.994694 0.994694 0.989392 F\n0.862446 0.862446 0.724895 F\n0.428571 0.428571 0.857143 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.042278193830692,
"density_atomic": 0.11288536421643663,
"volume": 124.01962023312085,
"volume_molar": 5.33474007175427,
"formula_full": "Li3 Ni4 O4 F3",
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"formula_anonymous": "A3B3C4D4",
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"spacegroup": 139
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{
"id": "jvasp-48083",
"created_at": "2022-09-04T14:38:27.033895Z",
"updated_at": "2022-09-04T14:38:27.033915Z",
"structure_string": "Li2 Sb2 W2 O12\n1.0\n3.725093 2.098589 -5.905679\n-0.007796 4.275552 5.905679\n3.565837 -2.079540 5.893570\nLi Sb W O\n2 2 2 12\ndirect\n0.125000 0.375000 0.375000 Li\n0.624999 0.875000 0.375000 Li\n0.124999 0.875000 0.375000 Sb\n0.125000 0.875000 0.875000 Sb\n0.125000 0.375000 0.875000 W\n0.625000 0.875000 0.875000 W\n0.447079 0.941570 0.945498 O\n0.428076 0.571924 0.928093 O\n0.191570 0.197079 0.804502 O\n0.802915 0.808464 0.189994 O\n0.447084 0.941535 0.560005 O\n0.039509 0.960490 0.539515 O\n0.058464 0.552916 0.560005 O\n0.802920 0.808430 0.804501 O\n0.210490 0.789510 0.210485 O\n0.191536 0.197084 0.189995 O\n0.058430 0.552921 0.945499 O\n0.821924 0.178076 0.821907 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.06573041382348095,
"volume": 273.84583411172497,
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"formula_full": "Li2 Sb2 W2 O12",
"formula_reduced": "LiSbWO6",
"formula_anonymous": "ABCD6",
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"spacegroup": 74
},
{
"id": "jvasp-109234",
"created_at": "2022-09-04T14:38:27.038222Z",
"updated_at": "2022-09-04T14:38:27.038258Z",
"structure_string": "K2 Ag1 Au1 Br6\n1.0\n6.570978 -0.000000 3.793756\n2.190326 6.195177 3.793756\n-0.000000 -0.000000 7.587512\nK Ag Au Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.751396 0.248605 0.248605 Br\n0.248605 0.248605 0.751395 Br\n0.248605 0.751396 0.751395 Br\n0.248605 0.751396 0.248605 Br\n0.751396 0.248605 0.751395 Br\n0.751396 0.751396 0.248605 Br\n",
"nsites": 10,
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],
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"density_atomic": 0.03237552927264915,
"volume": 308.8752593289031,
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"formula_full": "K2 Ag1 Au1 Br6",
"formula_reduced": "K2AgAuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-45808",
"created_at": "2022-09-04T14:38:08.030190Z",
"updated_at": "2022-09-04T14:38:08.030217Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n2.906680 4.870972 0.135227\n-2.906680 4.870972 -0.135227\n-0.168183 0.000000 9.269872\nLi Mn Si O\n4 2 4 12\ndirect\n0.598965 0.718746 0.880243 Li\n0.281254 0.401035 0.380243 Li\n0.718747 0.598964 0.619756 Li\n0.401035 0.281253 0.119756 Li\n0.252131 0.252130 0.750000 Mn\n0.747870 0.747869 0.250000 Mn\n0.136671 0.796773 0.632413 Si\n0.203227 0.863329 0.132413 Si\n0.796773 0.136670 0.867587 Si\n0.863329 0.203226 0.367587 Si\n0.761217 0.513087 0.417011 O\n0.486913 0.238782 0.917011 O\n0.000000 0.000000 0.000000 O\n0.120122 0.120122 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.368149 0.851449 0.704766 O\n0.513087 0.761217 0.082989 O\n0.238783 0.486912 0.582989 O\n0.148550 0.631851 0.204766 O\n0.851450 0.368148 0.795234 O\n0.879878 0.879877 0.750000 O\n0.631852 0.148550 0.295234 O\n",
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],
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"formula_full": "Li4 Mn2 Si4 O12",
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},
{
"id": "jvasp-108027",
"created_at": "2022-09-04T14:38:27.042767Z",
"updated_at": "2022-09-04T14:38:27.042786Z",
"structure_string": "Sm2 Fe4 Si2 C2\n1.0\n5.589361 -0.011117 0.000000\n-4.267923 3.609143 0.000000\n-0.000000 -0.000000 6.750169\nSm Fe Si C\n2 4 2 2\ndirect\n0.553228 0.446770 0.250000 Sm\n0.446771 0.553228 0.750000 Sm\n0.835138 0.164860 0.063596 Fe\n0.164861 0.835138 0.936404 Fe\n0.164861 0.835138 0.563596 Fe\n0.835138 0.164860 0.436404 Fe\n0.272252 0.727747 0.250000 Si\n0.727747 0.272251 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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"C"
],
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"density": 7.38648803505092,
"density_atomic": 0.07361083919722414,
"volume": 135.84955842178607,
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"formula_full": "Sm2 Fe4 Si2 C2",
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{
"id": "jvasp-35159",
"created_at": "2022-09-04T14:38:15.820294Z",
"updated_at": "2022-09-04T14:38:15.820323Z",
"structure_string": "K1 Na2 B1 N2\n1.0\n4.207359 0.000000 -0.000000\n0.000000 4.207359 0.000000\n-2.103680 -2.103680 5.177197\nK Na B N\n1 2 1 2\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 B\n0.869755 0.869755 0.739510 N\n0.130245 0.130245 0.260490 N\n",
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],
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{
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"created_at": "2022-09-04T14:38:15.788469Z",
"updated_at": "2022-09-04T14:38:15.788497Z",
"structure_string": "K2 Li1 Pd1 F6\n1.0\n4.977010 -0.000000 2.873478\n1.659003 4.692370 2.873478\n-0.000000 -0.000000 5.746956\nK Li Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Pd\n0.748469 0.251530 0.251531 F\n0.251530 0.251530 0.748470 F\n0.251530 0.748470 0.748471 F\n0.251530 0.748470 0.251531 F\n0.748469 0.251530 0.748471 F\n0.748469 0.748470 0.251531 F\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:38:28.962715Z",
"updated_at": "2022-09-04T14:38:28.962744Z",
"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n7.035411 -0.014655 0.303364\n0.289933 7.029450 0.303364\n-0.015303 -0.014655 7.041931\nAg Hg Sb O\n2 6 2 12\ndirect\n0.750000 0.749999 0.749999 Ag\n0.250000 0.250000 0.250000 Ag\n0.908864 0.249999 0.591135 Hg\n0.591136 0.908863 0.249999 Hg\n0.250000 0.591135 0.908863 Hg\n0.408864 0.091135 0.750000 Hg\n0.750000 0.408863 0.091136 Hg\n0.091136 0.750000 0.408863 Hg\n0.500000 0.499999 0.499999 Sb\n0.000000 0.000000 0.000000 Sb\n0.004745 0.288255 0.991581 O\n0.788255 0.504744 0.491580 O\n0.508419 0.211744 0.495254 O\n0.495255 0.508418 0.211744 O\n0.211745 0.495254 0.508418 O\n0.711745 0.008418 0.995254 O\n0.995254 0.711744 0.008418 O\n0.008419 0.995254 0.711744 O\n0.491581 0.788255 0.504744 O\n0.504745 0.491580 0.788255 O\n0.991581 0.004744 0.288255 O\n0.288255 0.991581 0.004744 O\n",
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"formula_full": "Ag2 Hg6 Sb2 O12",
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{
"id": "jvasp-44620",
"created_at": "2022-09-04T14:38:15.771646Z",
"updated_at": "2022-09-04T14:38:15.771656Z",
"structure_string": "Li1 Y3 W1 O8\n1.0\n0.000000 5.907672 -0.009198\n5.929806 0.000000 0.000000\n0.000000 -2.763691 -5.476678\nLi Y W O\n1 3 1 8\ndirect\n0.000000 0.252657 0.500000 Li\n0.500000 0.509391 0.000000 Y\n0.000000 0.741499 0.500000 Y\n0.500000 0.239587 0.500000 Y\n0.000000 0.008452 0.000000 W\n0.803940 0.778550 0.062263 O\n0.722430 0.470281 0.398197 O\n0.196060 0.778550 0.937738 O\n0.260985 0.229284 0.065965 O\n0.156578 0.021077 0.367469 O\n0.277570 0.470281 0.601804 O\n0.739015 0.229284 0.934035 O\n0.843422 0.021077 0.632532 O\n",
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],
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"volume": 192.00615589284914,
"volume_molar": 8.89452382748647,
"formula_full": "Li1 Y3 W1 O8",
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}
]
}