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{
"id": "jvasp-116518",
"created_at": "2022-09-04T14:38:41.964305Z",
"updated_at": "2022-09-04T14:38:41.964333Z",
"structure_string": "Li4 Cu8 S6\n1.0\n7.644400 0.099822 2.393336\n6.655590 3.761642 2.393336\n0.088518 0.023903 9.868468\nLi Cu S\n4 8 6\ndirect\n0.825379 0.825377 0.915555 Li\n0.276312 0.276311 0.358486 Li\n0.723690 0.723687 0.641515 Li\n0.174622 0.174622 0.084446 Li\n0.541696 0.541695 0.093368 Cu\n0.545494 0.545492 0.362937 Cu\n0.088356 0.088355 0.531195 Cu\n0.090491 0.090489 0.879433 Cu\n0.911646 0.911643 0.468806 Cu\n0.454508 0.454506 0.637064 Cu\n0.458306 0.458304 0.906633 Cu\n0.909511 0.909509 0.120568 Cu\n0.669738 0.669737 0.432108 S\n0.011271 0.011271 0.242338 S\n0.330263 0.330262 0.567893 S\n0.326968 0.326967 0.095579 S\n0.673034 0.673031 0.904422 S\n-0.011271 -0.011272 0.757662 S\n",
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{
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"structure_string": "Li4 Ni3 Bi1 O8\n1.0\n5.213493 -0.020475 2.952252\n1.711425 4.924626 2.952252\n-0.028912 -0.020475 5.991283\nLi Ni Bi O\n4 3 1 8\ndirect\n0.000000 0.500000 -0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.500001 0.499999 0.499999 Li\n0.000001 0.500000 0.499999 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 -0.000001 0.500000 Ni\n0.000000 0.000000 0.000000 Bi\n0.252331 0.739065 0.252329 O\n0.252331 0.252329 0.739064 O\n0.739065 0.252329 0.252330 O\n0.735593 0.735591 0.735591 O\n0.264408 0.264407 0.264407 O\n0.260936 0.747669 0.747669 O\n0.747670 0.747669 0.260935 O\n0.747670 0.260934 0.747669 O\n",
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{
"id": "jvasp-114453",
"created_at": "2022-09-04T14:38:41.966345Z",
"updated_at": "2022-09-04T14:38:41.966361Z",
"structure_string": "N1 F1\n1.0\n7.408481 0.000000 0.000000\n0.000000 7.408481 0.000000\n0.000000 0.000000 10.583545\nN F\n1 1\ndirect\n0.000000 0.000000 0.904761 N\n0.000000 0.000000 0.095239 F\n",
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"volume": 580.8841193146079,
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"formula_full": "N1 F1",
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"spacegroup": 99
},
{
"id": "jvasp-115292",
"created_at": "2022-09-04T14:38:41.971322Z",
"updated_at": "2022-09-04T14:38:41.971338Z",
"structure_string": "V1 Pb1 O2\n1.0\n2.922027 0.000000 0.000000\n0.000000 2.922027 0.000000\n-0.000000 -0.000000 7.304295\nV Pb O\n1 1 2\ndirect\n0.500000 0.500000 0.579411 V\n0.000000 0.000000 0.103580 Pb\n0.000000 0.000000 0.523509 O\n0.500000 0.500000 0.803500 O\n",
"nsites": 4,
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"elements": [
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"chemical_system": "O-Pb-V",
"density": 7.725211872682105,
"density_atomic": 0.06413767865297161,
"volume": 62.365836806204285,
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"formula_full": "V1 Pb1 O2",
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"spacegroup": 99
},
{
"id": "jvasp-111960",
"created_at": "2022-09-04T14:38:41.973861Z",
"updated_at": "2022-09-04T14:38:41.973886Z",
"structure_string": "V4 Fe2 O12\n1.0\n6.474195 -0.068498 -1.752636\n-0.225593 6.470851 1.751486\n-0.007588 0.008305 5.770446\nV Fe O\n4 2 12\ndirect\n0.203261 0.609396 0.760721 V\n0.390606 0.796742 0.260727 V\n0.609395 0.203261 0.739273 V\n0.796735 0.390601 0.239279 V\n0.084251 0.084249 0.750008 Fe\n0.915747 0.915751 0.249993 Fe\n0.807117 0.032062 0.859140 O\n0.622809 0.344090 0.436219 O\n0.628036 0.914627 0.270456 O\n0.655906 0.377188 0.936221 O\n0.344097 0.622806 0.063783 O\n0.192878 0.967940 0.140858 O\n0.377195 0.655906 0.563785 O\n0.914626 0.628030 0.229556 O\n0.085372 0.371963 0.770445 O\n0.032063 0.807125 0.640862 O\n0.371969 0.085374 0.729545 O\n0.967932 0.192878 0.359137 O\n",
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"formula_full": "V4 Fe2 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 15
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{
"id": "jvasp-114565",
"created_at": "2022-09-04T14:38:41.973863Z",
"updated_at": "2022-09-04T14:38:41.973889Z",
"structure_string": "Ba1 Cl2\n1.0\n5.484322 0.000000 -0.000000\n-2.742161 4.749562 0.000000\n-0.000000 -0.000000 5.299151\nBa Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333332 0.666666 0.000000 Cl\n0.666666 0.333333 0.000000 Cl\n",
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"elements": [
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"volume": 138.03296018477465,
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"spacegroup": 191
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{
"id": "jvasp-111758",
"created_at": "2022-09-04T14:38:41.975009Z",
"updated_at": "2022-09-04T14:38:41.975046Z",
"structure_string": "Y1 Th1 B8 Rh8\n1.0\n5.356493 0.000000 -0.000000\n0.000000 5.356493 0.000000\n0.000000 0.000000 7.553608\nY Th B Rh\n1 1 8 8\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Th\n0.000000 0.333980 0.848663 B\n0.832694 0.500000 0.350652 B\n0.167305 0.500000 0.350652 B\n0.000000 0.666020 0.848663 B\n0.500000 0.832694 0.649349 B\n0.666020 0.000000 0.151338 B\n0.333980 0.000000 0.151338 B\n0.500000 0.167305 0.649349 B\n0.000000 0.248824 0.147403 Rh\n0.751176 0.000000 0.852597 Rh\n0.248824 0.000000 0.852597 Rh\n0.500000 0.250074 0.357658 Rh\n0.500000 0.749926 0.357658 Rh\n0.749926 0.500000 0.642342 Rh\n0.250074 0.500000 0.642342 Rh\n0.000000 0.751176 0.147403 Rh\n",
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"elements": [
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],
"chemical_system": "B-Rh-Th-Y",
"density": 9.429252607667694,
"density_atomic": 0.08305331634570765,
"volume": 216.72825110409062,
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"formula_full": "Y1 Th1 B8 Rh8",
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"formula_anonymous": "ABC8D8",
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{
"id": "jvasp-114777",
"created_at": "2022-09-04T14:38:41.976697Z",
"updated_at": "2022-09-04T14:38:41.976722Z",
"structure_string": "Na1 Cl1 O3\n1.0\n3.159074 2.069109 2.327720\n-2.979197 1.720040 1.760072\n-0.212364 -3.770393 2.327720\nNa Cl O\n1 1 3\ndirect\n0.198015 0.416355 0.198017 Na\n0.698109 -0.232698 0.698110 Cl\n0.809247 0.529436 0.459979 O\n-0.040353 0.882469 -0.040350 O\n0.459977 0.529436 0.809249 O\n",
"nsites": 5,
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"elements": [
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],
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"volume": 74.184622044207,
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"formula_full": "Na1 Cl1 O3",
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},
{
"id": "jvasp-111823",
"created_at": "2022-09-04T14:38:41.979762Z",
"updated_at": "2022-09-04T14:38:41.979795Z",
"structure_string": "Ce4 Al4 Pd2 Pt2\n1.0\n4.413658 0.000000 0.000000\n0.000000 7.139805 0.000000\n0.000000 0.000000 7.903677\nCe Al Pd Pt\n4 4 2 2\ndirect\n0.500000 0.471658 0.563039 Ce\n0.500000 0.971658 0.436961 Ce\n0.000000 0.524978 0.932753 Ce\n0.000000 0.024977 0.067248 Ce\n0.500000 0.349735 0.177292 Al\n0.500000 0.849735 0.822709 Al\n0.000000 0.651418 0.317033 Al\n0.000000 0.151417 0.682968 Al\n0.000000 0.779841 0.644044 Pd\n0.000000 0.279840 0.355956 Pd\n0.500000 0.222375 0.855748 Pt\n0.500000 0.722375 0.144252 Pt\n",
"nsites": 12,
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],
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"density": 8.476497959836593,
"density_atomic": 0.0481800264129401,
"volume": 249.06586594931926,
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"formula_full": "Ce4 Al4 Pd2 Pt2",
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{
"id": "jvasp-116843",
"created_at": "2022-09-04T14:38:41.983364Z",
"updated_at": "2022-09-04T14:38:41.983388Z",
"structure_string": "Na4 Mn2 O6\n1.0\n5.147871 0.000311 0.829773\n-2.777959 4.333996 0.829773\n-0.001392 -0.002547 5.604956\nNa Mn O\n4 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.342822 0.657179 -0.000001 Na\n0.657179 0.342822 -0.000001 Na\n0.500000 0.500000 0.500000 Na\n0.167391 0.832610 0.500000 Mn\n0.832609 0.167390 0.500000 Mn\n0.568050 0.943973 0.299219 O\n0.431950 0.056027 0.700780 O\n0.806264 0.806264 0.701154 O\n0.943973 0.568050 0.299219 O\n0.056028 0.431950 0.700780 O\n0.193736 0.193736 0.298846 O\n",
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{
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"created_at": "2022-09-04T14:38:41.984425Z",
"updated_at": "2022-09-04T14:38:41.984458Z",
"structure_string": "Ba6 Sm2 In2 S12\n1.0\n8.437971 0.008086 -0.370574\n-0.387560 8.429069 -0.370574\n0.007715 0.008086 8.446101\nBa Sm In S\n6 2 2 12\ndirect\n0.868224 0.631777 0.250001 Ba\n0.250000 0.868224 0.631777 Ba\n0.631777 0.250001 0.868224 Ba\n0.750000 0.131777 0.368224 Ba\n0.368224 0.750000 0.131777 Ba\n0.131777 0.368224 0.750000 Ba\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750001 Sm\n0.500000 0.500001 0.500000 In\n0.000000 0.000000 0.000000 In\n0.087840 0.958814 0.301919 S\n0.458815 0.587841 0.801919 S\n0.587840 0.801919 0.458815 S\n0.801919 0.458815 0.587841 S\n0.041186 0.698082 0.912160 S\n0.198081 0.541186 0.412160 S\n0.912160 0.041187 0.698082 S\n0.541186 0.412160 0.198082 S\n0.412160 0.198082 0.541186 S\n0.301919 0.087841 0.958814 S\n0.698081 0.912161 0.041187 S\n0.958814 0.301919 0.087841 S\n",
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{
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"created_at": "2022-09-04T14:38:41.986550Z",
"updated_at": "2022-09-04T14:38:41.986572Z",
"structure_string": "Sr1 La3 Mn4 O12\n1.0\n5.472355 0.000630 -0.014026\n-0.111708 7.782171 0.000280\n0.014380 -0.000213 5.529170\nSr La Mn O\n1 3 4 12\ndirect\n0.500006 0.249995 0.002644 Sr\n0.000003 0.749999 0.497162 La\n0.499992 0.750003 -0.000106 La\n0.000001 0.250003 0.500032 La\n0.000225 0.498854 0.000109 Mn\n0.500067 0.001245 0.499822 Mn\n-0.000220 0.001147 0.000112 Mn\n0.499928 0.498756 0.499818 Mn\n0.499992 0.749999 0.447783 O\n-0.000010 0.250001 0.945840 O\n0.220163 0.021435 0.280008 O\n0.727709 0.531874 0.772274 O\n0.500008 0.250001 0.543210 O\n0.729912 0.018371 0.229912 O\n0.775233 0.972103 0.724811 O\n0.270099 0.481627 0.229903 O\n0.779861 0.478572 0.280021 O\n0.224744 0.527892 0.724789 O\n0.000010 0.750000 0.049584 O\n0.272278 0.968128 0.772269 O\n",
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}
]
}