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{
"id": "jvasp-110713",
"created_at": "2022-09-04T14:38:37.013230Z",
"updated_at": "2022-09-04T14:38:37.013246Z",
"structure_string": "K1 Rb2 La1 Cl6\n1.0\n6.941015 -0.000000 4.007397\n2.313672 6.544052 4.007397\n-0.000000 -0.000000 8.014794\nK Rb La Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 La\n0.757088 0.242911 0.242912 Cl\n0.242911 0.242911 0.757089 Cl\n0.242911 0.757089 0.757089 Cl\n0.242911 0.757089 0.242911 Cl\n0.757088 0.242911 0.757089 Cl\n0.757088 0.757089 0.242912 Cl\n",
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{
"id": "jvasp-110904",
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"structure_string": "Ba2 Zr1 U1 O6\n1.0\n5.304394 -0.000000 3.062493\n1.768131 5.001031 3.062493\n-0.000000 -0.000000 6.124987\nBa Zr U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Zr\n0.499999 0.500000 0.500000 U\n0.755682 0.244317 0.244317 O\n0.244317 0.755682 0.755683 O\n0.244317 0.755682 0.244317 O\n0.755682 0.244317 0.755683 O\n0.244317 0.244317 0.755683 O\n0.755682 0.755682 0.244317 O\n",
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{
"id": "jvasp-19369",
"created_at": "2022-09-04T14:38:36.072991Z",
"updated_at": "2022-09-04T14:38:36.073017Z",
"structure_string": "Ca4 Cu2 Sb2 O12\n1.0\n0.000000 5.742770 0.117843\n7.490929 0.000000 0.000000\n0.000000 -1.422032 -5.838508\nCa Cu Sb O\n4 2 2 12\ndirect\n0.465347 0.750000 0.418653 Ca\n0.534653 0.250000 0.581348 Ca\n0.936689 0.750000 0.954907 Ca\n0.063312 0.250000 0.045094 Ca\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.349779 0.538978 0.686477 O\n0.570415 0.750000 0.059804 O\n0.650221 0.038978 0.313524 O\n0.097430 0.250000 0.442497 O\n0.127003 0.945748 0.233547 O\n0.872997 0.054252 0.766454 O\n0.127003 0.554252 0.233547 O\n0.349779 0.961022 0.686477 O\n0.902571 0.750000 0.557504 O\n0.650221 0.461022 0.313524 O\n0.872997 0.445748 0.766454 O\n0.429586 0.250000 0.940197 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ca-Cu-O-Sb",
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"density_atomic": 0.08002893296837633,
"volume": 249.9096171618714,
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"formula_full": "Ca4 Cu2 Sb2 O12",
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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",
"nsites": 20,
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"elements": [
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],
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"density": 4.904226072706395,
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"volume": 238.94573370120096,
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"formula_full": "Ca4 Mn2 Sb2 O12",
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{
"id": "jvasp-110680",
"created_at": "2022-09-04T14:38:36.613043Z",
"updated_at": "2022-09-04T14:38:36.613063Z",
"structure_string": "K2 Ga1 Ag1 Br6\n1.0\n6.546312 -0.000000 3.779515\n2.182104 6.171922 3.779515\n-0.000000 -0.000000 7.559030\nK Ga Ag Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500001 Ag\n0.759239 0.240761 0.240762 Br\n0.240761 0.240761 0.759239 Br\n0.240761 0.759239 0.759240 Br\n0.240761 0.759239 0.240762 Br\n0.759239 0.240761 0.759240 Br\n0.759238 0.759239 0.240762 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.03274287439080168,
"volume": 305.4099612833398,
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"formula_full": "K2 Ga1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-110379",
"created_at": "2022-09-04T14:38:38.296758Z",
"updated_at": "2022-09-04T14:38:38.296780Z",
"structure_string": "Rb2 In1 Bi1 Cl6\n1.0\n6.882802 0.000000 3.973787\n2.294267 6.489167 3.973787\n0.000000 0.000000 7.947574\nRb In Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Bi\n0.758286 0.241714 0.241714 Cl\n0.241714 0.241714 0.758286 Cl\n0.241714 0.758286 0.758286 Cl\n0.241714 0.758286 0.241714 Cl\n0.758286 0.241714 0.758286 Cl\n0.758286 0.758286 0.241714 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density_atomic": 0.028171579186277128,
"volume": 354.9676762483793,
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"formula_full": "Rb2 In1 Bi1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-21453",
"created_at": "2022-09-04T14:38:31.608318Z",
"updated_at": "2022-09-04T14:38:31.608350Z",
"structure_string": "K2 Rb4 Y2 F12\n1.0\n0.000000 6.487172 -0.008132\n6.657397 0.000000 0.000000\n0.000000 -6.432889 -9.205807\nK Rb Y F\n2 4 2 12\ndirect\n0.500000 0.500000 -0.000000 K\n0.500000 0.000000 0.500000 K\n0.736171 0.454230 0.748756 Rb\n0.736171 0.045770 0.248756 Rb\n0.263829 0.954231 0.751244 Rb\n0.263829 0.545770 0.251244 Rb\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.863213 0.464658 0.272689 F\n0.136787 0.964658 0.227311 F\n0.313822 0.815224 0.042161 F\n0.686178 0.315224 0.457839 F\n0.686178 0.184776 0.957839 F\n0.232802 0.268302 0.052696 F\n0.767197 0.731698 0.947304 F\n0.232803 0.231698 0.552696 F\n0.863213 0.035343 0.772689 F\n0.767197 0.768302 0.447304 F\n0.313822 0.684777 0.542162 F\n0.136787 0.535343 0.727311 F\n",
"nsites": 20,
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],
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"density_atomic": 0.05026063849330701,
"volume": 397.92570487665637,
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"formula_full": "K2 Rb4 Y2 F12",
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{
"id": "jvasp-110705",
"created_at": "2022-09-04T14:38:37.472165Z",
"updated_at": "2022-09-04T14:38:37.472190Z",
"structure_string": "Rb2 Cu1 Ru1 F6\n1.0\n5.147689 -0.000000 2.972019\n1.715896 4.853288 2.972019\n-0.000000 -0.000000 5.944039\nRb Cu Ru F\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n0.755617 0.244383 0.244383 F\n0.244383 0.244383 0.755617 F\n0.244383 0.755618 0.755617 F\n0.244383 0.755618 0.244383 F\n0.755617 0.244383 0.755617 F\n0.755618 0.755618 0.244383 F\n",
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"volume": 148.50121768798462,
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"formula_full": "Rb2 Cu1 Ru1 F6",
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{
"id": "jvasp-110660",
"created_at": "2022-09-04T14:38:36.529598Z",
"updated_at": "2022-09-04T14:38:36.529632Z",
"structure_string": "K2 Na1 Nd1 Br6\n1.0\n6.941896 -0.000000 4.007905\n2.313965 6.544882 4.007905\n-0.000000 -0.000000 8.015811\nK Na Nd Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748127 0.251873 0.251874 Br\n0.251874 0.251873 0.748127 Br\n0.251874 0.748126 0.748127 Br\n0.251874 0.748126 0.251874 Br\n0.748127 0.251873 0.748127 Br\n0.748128 0.748126 0.251874 Br\n",
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],
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"volume": 364.189476647753,
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"formula_full": "K2 Na1 Nd1 Br6",
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},
{
"id": "jvasp-110668",
"created_at": "2022-09-04T14:38:37.530663Z",
"updated_at": "2022-09-04T14:38:37.530696Z",
"structure_string": "K2 Li1 Mo1 Br6\n1.0\n6.449971 -0.000000 3.723893\n2.149990 6.081091 3.723893\n-0.000000 -0.000000 7.447785\nK Li Mo Br\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 Li\n0.000000 0.000000 0.000000 Mo\n0.753416 0.246584 0.246584 Br\n0.246584 0.246584 0.753417 Br\n0.246584 0.753416 0.753417 Br\n0.246584 0.753416 0.246584 Br\n0.753416 0.246584 0.753417 Br\n0.753416 0.753416 0.246583 Br\n",
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"density_atomic": 0.03423210491336461,
"volume": 292.12343282156405,
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{
"id": "jvasp-110356",
"created_at": "2022-09-04T14:38:38.145062Z",
"updated_at": "2022-09-04T14:38:38.145083Z",
"structure_string": "K2 Ag1 Bi1 I6\n1.0\n7.359959 -0.000000 4.249274\n2.453320 6.939036 4.249274\n0.000000 0.000000 8.498549\nK Ag Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Ag\n0.000000 0.000000 0.000000 Bi\n0.745109 0.254891 0.254891 I\n0.254891 0.254891 0.745109 I\n0.254891 0.745109 0.745108 I\n0.254891 0.745109 0.254891 I\n0.745109 0.254891 0.745108 I\n0.745109 0.745109 0.254890 I\n",
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"volume": 434.02956985526725,
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"formula_full": "K2 Ag1 Bi1 I6",
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{
"id": "jvasp-110662",
"created_at": "2022-09-04T14:38:36.539043Z",
"updated_at": "2022-09-04T14:38:36.539071Z",
"structure_string": "K2 Li1 Nd1 Cl6\n1.0\n6.367488 -0.000000 3.676271\n2.122496 6.003325 3.676271\n-0.000000 -0.000000 7.352541\nK Li Nd Cl\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.740221 0.259779 0.259779 Cl\n0.259780 0.259779 0.740220 Cl\n0.259780 0.740220 0.740220 Cl\n0.259780 0.740220 0.259779 Cl\n0.740221 0.259779 0.740220 Cl\n0.740221 0.740220 0.259779 Cl\n",
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"formula_full": "K2 Li1 Nd1 Cl6",
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"spacegroup": 225
}
]
}