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{
"id": "jvasp-48708",
"created_at": "2022-09-04T14:36:00.632996Z",
"updated_at": "2022-09-04T14:36:00.633021Z",
"structure_string": "Na4 Co2 O6\n1.0\n4.901338 2.946023 -0.409003\n-4.901338 2.946023 0.409003\n-1.627384 0.000000 5.908909\nNa Co O\n4 2 6\ndirect\n0.352287 0.647712 0.282619 Na\n0.000000 -0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.647712 0.352287 0.717381 Na\n0.336672 0.663327 0.763123 Co\n0.663327 0.336672 0.236878 Co\n0.204922 0.795077 0.881961 O\n0.640985 0.808906 0.685197 O\n0.191093 0.359014 0.685197 O\n0.808906 0.640984 0.314803 O\n0.359015 0.191093 0.314803 O\n0.795077 0.204922 0.118039 O\n",
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{
"id": "jvasp-48695",
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"structure_string": "Na8 Mn4 O12\n1.0\n5.389704 0.005260 -0.001787\n-1.666044 5.125801 0.000257\n-1.858536 -2.565086 8.986341\nNa Mn O\n8 4 12\ndirect\n0.993498 0.494219 0.987823 Na\n0.421948 0.422667 0.844705 Na\n0.826910 0.327594 0.654588 Na\n0.255351 0.256060 0.511470 Na\n0.743493 0.744202 0.487826 Na\n0.671949 0.172606 0.344701 Na\n0.576903 0.577550 0.154593 Na\n0.505298 0.006007 0.011465 Na\n0.165211 0.665923 0.331244 Mn\n0.083604 0.084324 0.168049 Mn\n0.915203 0.915944 0.831244 Mn\n0.333608 0.834345 0.668049 Mn\n0.803416 0.804140 0.999647 O\n0.657439 0.109918 0.813239 O\n0.154941 0.703960 0.813236 O\n0.591367 0.640381 0.686059 O\n0.093857 0.046330 0.686050 O\n0.445402 0.946119 0.499643 O\n0.053423 0.554142 0.499648 O\n0.953226 0.905668 0.313242 O\n0.359182 0.408158 0.313237 O\n0.295587 0.844566 0.186050 O\n0.889629 0.342075 0.186055 O\n0.195397 0.196120 0.999645 O\n",
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"density": 3.983267268664967,
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"volume": 248.31924102106117,
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"formula_full": "Na8 Mn4 O12",
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"spacegroup": 70
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{
"id": "jvasp-21530",
"created_at": "2022-09-04T14:35:51.956892Z",
"updated_at": "2022-09-04T14:35:51.956919Z",
"structure_string": "Li4 Si2 O6\n1.0\n4.708958 0.000000 0.000000\n0.000000 4.663768 -2.678341\n0.000000 0.004695 5.407833\nLi Si O\n4 2 6\ndirect\n0.007160 0.831066 0.349088 Li\n0.507160 0.168936 0.650912 Li\n0.507160 0.518024 0.349088 Li\n0.007160 0.481978 0.650912 Li\n0.501200 0.826734 0.000000 Si\n0.001200 0.173266 0.000000 Si\n0.856178 0.882906 0.000000 O\n0.416551 0.542139 0.707465 O\n0.416551 0.834674 0.292536 O\n0.356177 0.117094 0.000000 O\n0.916551 0.165328 0.707465 O\n0.916551 0.457863 0.292536 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Li-O-Si",
"density": 2.5145168488673635,
"density_atomic": 0.10099031794897786,
"volume": 118.82327181168611,
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"formula_full": "Li4 Si2 O6",
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"spacegroup": 36
},
{
"id": "jvasp-86727",
"created_at": "2022-09-04T14:35:49.026336Z",
"updated_at": "2022-09-04T14:35:49.026362Z",
"structure_string": "Sm1 Si2 Rh3\n1.0\n5.568349 -0.000000 0.000000\n-2.784175 4.822332 -0.000000\n0.000000 0.000000 3.679124\nSm Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.500000 0.500000 0.499999 Rh\n0.500000 0.000000 0.499999 Rh\n0.000000 0.500000 0.499999 Rh\n",
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"elements": [
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"density": 8.660381258132793,
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"volume": 98.79341073056304,
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"formula_full": "Sm1 Si2 Rh3",
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},
{
"id": "jvasp-42333",
"created_at": "2022-09-04T14:35:56.783312Z",
"updated_at": "2022-09-04T14:35:56.783342Z",
"structure_string": "Mn8 O4 F12\n1.0\n4.780361 -0.142827 -0.000000\n-0.142827 4.780361 0.000000\n0.000000 0.000000 12.668204\nMn O F\n8 4 12\ndirect\n0.964545 0.964545 0.999599 Mn\n0.964545 0.964545 0.250401 Mn\n0.035454 0.035454 0.499599 Mn\n0.035454 0.035454 0.750401 Mn\n0.497781 0.497781 0.625000 Mn\n0.502218 0.502218 0.125000 Mn\n0.500000 0.500000 0.375000 Mn\n0.500000 0.500000 0.875000 Mn\n0.673031 0.673031 0.998073 O\n0.673031 0.673031 0.251928 O\n0.326968 0.326968 0.498072 O\n0.326968 0.326968 0.751928 O\n0.829993 0.221976 0.625000 F\n0.170006 0.778023 0.125000 F\n0.200836 0.799163 0.375000 F\n0.221976 0.829993 0.625000 F\n0.200836 0.799163 0.875000 F\n0.276657 0.276657 0.005212 F\n0.276657 0.276657 0.244788 F\n0.723343 0.723343 0.505212 F\n0.723343 0.723343 0.744787 F\n0.778023 0.170006 0.125000 F\n0.799163 0.200836 0.375000 F\n0.799163 0.200836 0.875000 F\n",
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"spacegroup": 63
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{
"id": "jvasp-86548",
"created_at": "2022-09-04T14:35:57.466094Z",
"updated_at": "2022-09-04T14:35:57.466131Z",
"structure_string": "Li4 Te2 O6\n1.0\n5.185134 -0.000000 0.304272\n2.592567 4.728146 0.152136\n0.177790 -0.000000 7.457398\nLi Te O\n4 2 6\ndirect\n0.644022 0.315528 0.122544 Li\n0.959550 0.684472 0.122544 Li\n0.040449 0.315528 0.877456 Li\n0.355977 0.684472 0.877456 Li\n0.272007 0.000000 0.293655 Te\n0.727993 0.000000 0.706345 Te\n0.366948 0.000000 0.757536 O\n0.633052 0.000000 0.242464 O\n0.025131 0.302206 0.147524 O\n0.672663 0.302206 0.852477 O\n0.327336 0.697795 0.147524 O\n0.974869 0.697795 0.852477 O\n",
"nsites": 12,
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],
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"density": 3.4467735537450257,
"density_atomic": 0.06572809881667149,
"volume": 182.5703194834578,
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"formula_full": "Li4 Te2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
},
{
"id": "jvasp-97681",
"created_at": "2022-09-04T14:35:53.846561Z",
"updated_at": "2022-09-04T14:35:53.846576Z",
"structure_string": "Ba8 Nb4 N12\n1.0\n6.196114 0.000000 0.177107\n3.098057 5.946270 0.088554\n-0.001407 -0.000000 13.325917\nBa Nb N\n8 4 12\ndirect\n0.128118 0.227872 0.076763 Ba\n0.871882 0.772128 0.923238 Ba\n0.355990 0.772128 0.576763 Ba\n0.955838 0.601568 0.355919 Ba\n0.557406 0.398432 0.855919 Ba\n0.044161 0.398432 0.644081 Ba\n0.442593 0.601568 0.144081 Ba\n0.644010 0.227872 0.423238 Ba\n0.260879 0.002656 0.834198 Nb\n0.739120 0.997344 0.165803 Nb\n0.736464 0.002656 0.665803 Nb\n0.263535 0.997344 0.334197 Nb\n0.312916 0.820627 0.952900 N\n0.156518 0.315296 0.869874 N\n0.528185 0.315296 0.630126 N\n0.843481 0.684704 0.130126 N\n0.570921 0.858157 0.750000 N\n0.991957 0.016085 0.250000 N\n0.008043 0.983915 0.750000 N\n0.133542 0.179373 0.452900 N\n0.687084 0.179373 0.047100 N\n0.866457 0.820627 0.547100 N\n0.471814 0.684704 0.369874 N\n0.429078 0.141843 0.250000 N\n",
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{
"id": "jvasp-15434",
"created_at": "2022-09-04T14:35:54.125991Z",
"updated_at": "2022-09-04T14:35:54.126012Z",
"structure_string": "Cu2 Ge1 Se3\n1.0\n3.878120 -0.000000 -1.173841\n-0.678272 5.056185 -2.240866\n-0.042589 -0.038907 6.852453\nCu Ge Se\n2 1 3\ndirect\n0.832360 0.569545 0.664718 Cu\n0.167640 0.904827 0.335280 Cu\n0.500000 0.265015 -0.000000 Ge\n0.670720 0.674294 0.341439 Se\n0.329280 0.332854 0.658560 Se\n0.000000 0.991460 -0.000001 Se\n",
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"spacegroup": 44
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{
"id": "jvasp-48431",
"created_at": "2022-09-04T14:35:50.834148Z",
"updated_at": "2022-09-04T14:35:50.834157Z",
"structure_string": "Na1 Ni2 O3\n1.0\n1.485198 -2.572437 -0.000000\n1.485198 2.572437 0.000000\n0.000000 -0.000000 7.609230\nNa Ni O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Na\n0.666668 0.333334 0.837084 Ni\n0.333334 0.666668 0.162916 Ni\n0.666668 0.333334 0.291103 O\n0.000000 0.000000 0.000000 O\n0.333334 0.666668 0.708897 O\n",
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{
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"structure_string": "U2 Si3 Ru1\n1.0\n3.686925 0.000000 0.000000\n0.000000 4.198600 0.000035\n0.000000 -0.000093 7.115997\nU Si Ru\n2 3 1\ndirect\n0.000000 0.999969 0.006104 U\n0.000000 0.499960 0.495564 U\n0.500001 0.499965 0.831164 Si\n0.500001 0.499971 0.160791 Si\n0.500001 0.999962 0.672714 Si\n0.500001 -0.000026 0.333661 Ru\n",
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{
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"updated_at": "2022-09-04T14:35:55.644120Z",
"structure_string": "Sr2 Co1 O3\n1.0\n2.469148 2.517180 -0.487495\n-2.469148 2.517180 0.487495\n-1.085084 0.000000 7.489728\nSr Co O\n2 1 3\ndirect\n0.657983 0.342017 0.816122 Sr\n0.342018 0.657982 0.183878 Sr\n0.000000 -0.000000 0.500000 Co\n0.500000 0.500000 0.500000 O\n0.146313 0.853687 0.792823 O\n0.853688 0.146312 0.207177 O\n",
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{
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"created_at": "2022-09-04T14:35:51.130909Z",
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"structure_string": "Ta2 C1 N3\n1.0\n5.417558 0.000962 0.000000\n-2.707947 4.692223 0.000000\n0.000000 0.000000 2.814537\nTa C N\n2 1 3\ndirect\n0.333305 0.666693 0.500001 Ta\n0.666694 0.333306 0.500001 Ta\n0.000000 0.000000 0.000000 C\n0.500000 -0.000000 0.000000 N\n-0.000000 0.500000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
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"formula_full": "Ta2 C1 N3",
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}
]
}