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{
"id": "jvasp-46808",
"created_at": "2022-09-04T14:38:07.236701Z",
"updated_at": "2022-09-04T14:38:07.236721Z",
"structure_string": "Li2 Co2 Si4 O12\n1.0\n6.357326 -0.005572 -0.017530\n-0.718914 6.316549 0.017530\n-1.383235 1.235823 4.939165\nLi Co Si O\n2 2 4 12\ndirect\n0.259541 0.259541 0.250000 Li\n0.740460 0.740459 0.750001 Li\n0.084397 0.084397 0.750001 Co\n0.915603 0.915602 0.250000 Co\n0.204834 0.606686 0.754269 Si\n0.393314 0.795166 0.254268 Si\n0.606687 0.204834 0.745733 Si\n0.795166 0.393313 0.245732 Si\n0.803086 0.024398 0.860045 O\n0.638867 0.358842 0.454600 O\n0.637313 0.902794 0.324273 O\n0.641158 0.361133 0.954601 O\n0.358842 0.638867 0.045400 O\n0.097206 0.362688 0.824274 O\n0.361134 0.641158 0.545401 O\n0.196915 0.975602 0.139956 O\n0.902794 0.637312 0.175727 O\n0.024399 0.803085 0.639957 O\n0.362688 0.097206 0.675728 O\n0.975602 0.196915 0.360044 O\n",
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{
"id": "jvasp-109489",
"created_at": "2022-09-04T14:38:20.477941Z",
"updated_at": "2022-09-04T14:38:20.477965Z",
"structure_string": "Rb2 Li1 Sb1 Br6\n1.0\n6.710446 -0.000000 3.874278\n2.236815 6.326669 3.874278\n-0.000000 -0.000000 7.748556\nRb Li Sb Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.744553 0.255448 0.255448 Br\n0.255448 0.255448 0.744553 Br\n0.255448 0.744553 0.744553 Br\n0.255448 0.744553 0.255448 Br\n0.744553 0.255448 0.744553 Br\n0.744553 0.744553 0.255448 Br\n",
"nsites": 10,
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],
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"density": 3.9325392230429728,
"density_atomic": 0.030398539925610302,
"volume": 328.9631681150302,
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"formula_full": "Rb2 Li1 Sb1 Br6",
"formula_reduced": "Rb2LiSbBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-46868",
"created_at": "2022-09-04T14:38:08.236434Z",
"updated_at": "2022-09-04T14:38:08.236451Z",
"structure_string": "Li1 Si2 Ni1 O6\n1.0\n5.348720 0.000037 -0.000002\n-2.674340 4.667785 0.000003\n-0.000002 0.000009 5.497262\nLi Si Ni O\n1 2 1 6\ndirect\n0.000026 -0.000001 0.000007 Li\n0.000006 0.500004 0.667670 Si\n0.500001 0.499997 0.332330 Si\n0.500027 0.000001 -0.000005 Ni\n0.152194 0.788483 0.836630 O\n0.241228 0.482513 0.499955 O\n0.636336 0.788470 0.163354 O\n0.363713 0.211518 0.163367 O\n0.758715 0.517488 0.500044 O\n0.847871 0.211533 0.836645 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07286033019888608,
"volume": 137.2488976196389,
"volume_molar": 8.265321806202945,
"formula_full": "Li1 Si2 Ni1 O6",
"formula_reduced": "LiSi2NiO6",
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"spacegroup": 21
},
{
"id": "jvasp-109891",
"created_at": "2022-09-04T14:38:20.615742Z",
"updated_at": "2022-09-04T14:38:20.615765Z",
"structure_string": "Rb2 Na1 Nd1 F6\n1.0\n5.531597 -0.000000 3.193669\n1.843866 5.215240 3.193669\n-0.000000 -0.000000 6.387338\nRb Na Nd F\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748951 0.251050 0.251050 F\n0.251050 0.251050 0.748950 F\n0.251050 0.748950 0.748950 F\n0.251050 0.748950 0.251050 F\n0.748951 0.251050 0.748950 F\n0.748951 0.748950 0.251050 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.05426943125183028,
"volume": 184.26579695660146,
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"formula_full": "Rb2 Na1 Nd1 F6",
"formula_reduced": "Rb2NaNdF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-109833",
"created_at": "2022-09-04T14:38:04.509577Z",
"updated_at": "2022-09-04T14:38:04.509596Z",
"structure_string": "K2 Na1 Tl1 I6\n1.0\n7.396571 -0.000000 4.270412\n2.465524 6.973554 4.270412\n0.000000 -0.000000 8.540824\nK Na Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.751779 0.248221 0.248221 I\n0.248221 0.248221 0.751779 I\n0.248221 0.751779 0.751779 I\n0.248221 0.751779 0.248221 I\n0.751779 0.248221 0.751779 I\n0.751779 0.751779 0.248221 I\n",
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"elements": [
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],
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"density_atomic": 0.022699465384913783,
"volume": 440.53900963879386,
"volume_molar": 26.529879263158136,
"formula_full": "K2 Na1 Tl1 I6",
"formula_reduced": "K2NaTlI6",
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{
"id": "jvasp-19362",
"created_at": "2022-09-04T14:38:35.334605Z",
"updated_at": "2022-09-04T14:38:35.334624Z",
"structure_string": "Zn4 Cu2 Sb2 O12\n1.0\n0.000000 5.349300 -0.038243\n7.541319 0.000000 0.000000\n0.000000 -0.801380 -5.355337\nZn Cu Sb O\n4 2 2 12\ndirect\n0.561695 0.250000 0.529973 Zn\n0.438305 0.750000 0.470027 Zn\n0.017896 0.250000 0.061988 Zn\n0.982104 0.750000 0.938012 Zn\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.324447 0.441145 0.654931 O\n0.914729 0.250000 0.407820 O\n0.675553 0.941145 0.345069 O\n0.594892 0.750000 0.873519 O\n0.799492 0.074481 0.857686 O\n0.200508 0.925519 0.142314 O\n0.799492 0.425519 0.857686 O\n0.324447 0.058855 0.654931 O\n0.405108 0.250000 0.126481 O\n0.675553 0.558855 0.345069 O\n0.200508 0.574481 0.142314 O\n0.085271 0.750000 0.592181 O\n",
"nsites": 20,
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],
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"density_atomic": 0.09247717607013407,
"volume": 216.26957969426027,
"volume_molar": 6.512029255124366,
"formula_full": "Zn4 Cu2 Sb2 O12",
"formula_reduced": "Zn2CuSbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "jvasp-19388",
"created_at": "2022-09-04T14:38:35.021122Z",
"updated_at": "2022-09-04T14:38:35.021156Z",
"structure_string": "Ca4 Fe2 Sb2 O12\n1.0\n0.000000 5.474400 0.005246\n7.722236 0.000000 0.000000\n0.000000 -0.023183 -5.646269\nCa Fe Sb O\n4 2 2 12\ndirect\n0.481380 0.750000 0.431965 Ca\n0.518621 0.250000 0.568034 Ca\n0.005427 0.750000 0.955275 Ca\n-0.005427 0.250000 0.044725 Ca\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.295384 0.548899 0.697673 O\n0.578838 0.750000 0.023420 O\n0.704617 0.048898 0.302326 O\n0.107045 0.250000 0.464078 O\n0.192421 0.949367 0.208373 O\n0.807579 0.050633 0.791626 O\n0.192421 0.550634 0.208373 O\n0.295384 0.951102 0.697673 O\n0.892956 0.750000 0.535922 O\n0.704617 0.451102 0.302326 O\n0.807579 0.449367 0.791626 O\n0.421162 0.250000 0.976579 O\n",
"nsites": 20,
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],
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},
{
"id": "jvasp-119085",
"created_at": "2022-09-04T14:38:34.099409Z",
"updated_at": "2022-09-04T14:38:34.099431Z",
"structure_string": "Nd4 Ni2 Pt2 O12\n1.0\n5.818628 0.000000 0.000000\n-0.000000 4.444860 3.108816\n-0.000000 -0.002283 9.513471\nNd Ni Pt O\n4 2 2 12\ndirect\n0.427926 0.230006 0.749450 Nd\n0.572074 0.769995 0.250551 Nd\n0.927926 0.769995 0.750550 Nd\n0.072074 0.230006 0.249450 Nd\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.802052 0.257841 0.051384 O\n0.197948 0.742160 0.948616 O\n0.801083 0.861949 0.448441 O\n0.198917 0.138052 0.551559 O\n0.301083 0.138051 0.051559 O\n0.969003 0.644385 0.252434 O\n0.469003 0.355615 0.247566 O\n0.530998 0.644386 0.752434 O\n0.697949 0.257841 0.551384 O\n0.030997 0.355615 0.747566 O\n0.698917 0.861949 0.948441 O\n0.302052 0.742160 0.448616 O\n",
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"density_atomic": 0.08127171618835112,
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},
{
"id": "jvasp-56662",
"created_at": "2022-09-04T14:38:35.036771Z",
"updated_at": "2022-09-04T14:38:35.036797Z",
"structure_string": "Ca4 Mn2 Sb2 O12\n1.0\n0.000000 5.520622 -0.042725\n7.699176 0.000000 0.000000\n0.000000 -0.318724 -5.619225\nCa Mn Sb O\n4 2 2 12\ndirect\n0.479522 0.750000 0.437316 Ca\n0.520478 0.250000 0.562682 Ca\n0.996254 0.750000 0.959726 Ca\n0.003747 0.250000 0.040272 Ca\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.301718 0.548993 0.704875 O\n0.581014 0.750000 0.031890 O\n0.698282 0.048993 0.295124 O\n0.105805 0.250000 0.461896 O\n0.186931 0.949569 0.215896 O\n0.813069 0.050432 0.784103 O\n0.186931 0.550432 0.215896 O\n0.301718 0.951007 0.704875 O\n0.894195 0.750000 0.538102 O\n0.698282 0.451007 0.295124 O\n0.813069 0.449568 0.784103 O\n0.418987 0.250000 0.968108 O\n",
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],
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"formula_full": "Ca4 Mn2 Sb2 O12",
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},
{
"id": "jvasp-21719",
"created_at": "2022-09-04T14:38:34.004320Z",
"updated_at": "2022-09-04T14:38:34.004344Z",
"structure_string": "Sr2 Mg1 Re1 O6\n1.0\n4.867145 -0.000000 -2.799408\n-1.610119 4.593106 -2.799408\n-0.009283 -0.013091 5.614655\nSr Mg Re O\n2 1 1 6\ndirect\n0.250001 0.750001 0.500001 Sr\n0.750001 0.250000 0.500001 Sr\n0.500001 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Re\n0.756609 0.756609 0.000000 O\n0.243392 0.756609 0.000000 O\n0.756609 0.243392 0.000000 O\n0.243392 0.243392 0.000000 O\n0.243398 0.243398 0.486796 O\n0.756604 0.756603 0.513206 O\n",
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},
{
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"created_at": "2022-09-04T14:38:34.890657Z",
"updated_at": "2022-09-04T14:38:34.890674Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n5.393403 0.149751 1.235097\n1.505519 6.819314 0.405220\n0.195362 -0.278579 6.986993\nCa Mg Si O\n2 2 4 12\ndirect\n0.750000 0.893603 0.106397 Ca\n0.250000 0.106396 0.893603 Ca\n0.250000 0.761640 0.238359 Mg\n0.749999 0.238359 0.761641 Mg\n0.295504 0.615035 0.780850 Si\n0.204495 0.219150 0.384965 Si\n0.704495 0.384964 0.219151 Si\n0.795504 0.780849 0.615036 Si\n0.609099 0.611520 0.160898 O\n0.444280 0.329273 0.365310 O\n0.890900 0.839102 0.388480 O\n0.816095 0.222485 0.032548 O\n0.109099 0.160897 0.611520 O\n0.944280 0.365310 0.329274 O\n0.316096 0.032547 0.222485 O\n0.555719 0.670726 0.634690 O\n0.683904 0.967452 0.777515 O\n0.390900 0.388479 0.839102 O\n0.183904 0.777514 0.967453 O\n0.055720 0.634689 0.670727 O\n",
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],
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"volume": 253.85878046617228,
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"formula_full": "Ca2 Mg2 Si4 O12",
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},
{
"id": "jvasp-104495",
"created_at": "2022-09-04T14:38:45.536211Z",
"updated_at": "2022-09-04T14:38:45.536235Z",
"structure_string": "Na2 Y1 Cu1 F6\n1.0\n5.279453 -0.000000 3.048094\n1.759818 4.977516 3.048094\n-0.000000 -0.000000 6.096188\nNa Y Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750001 0.749999 Na\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.499999 Cu\n0.249168 0.249169 0.750831 F\n0.249168 0.750832 0.750831 F\n0.750831 0.750832 0.249168 F\n0.249168 0.750832 0.249168 F\n0.750831 0.249169 0.750831 F\n0.750831 0.249169 0.249168 F\n",
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"volume": 160.1990529728622,
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"formula_full": "Na2 Y1 Cu1 F6",
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}
]
}