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{
"id": "jvasp-18306",
"created_at": "2022-09-04T14:38:11.021944Z",
"updated_at": "2022-09-04T14:38:11.021964Z",
"structure_string": "Ru2 Cl6\n1.0\n3.033824 -5.254738 -0.000000\n3.033824 5.254738 0.000000\n-0.000000 0.000000 5.673942\nRu Cl\n2 6\ndirect\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n-0.000000 0.312748 0.250000 Cl\n0.312747 0.312747 0.750000 Cl\n-0.000001 0.687252 0.750000 Cl\n0.687251 0.687251 0.250000 Cl\n0.312748 -0.000000 0.250000 Cl\n0.687252 -0.000001 0.750000 Cl\n",
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{
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"structure_string": "S8 Cl16\n1.0\n3.999935 0.000000 0.000000\n0.000000 9.090188 0.000000\n0.000000 0.000000 16.884987\nS Cl\n8 16\ndirect\n0.239044 0.301735 0.308156 S\n0.739045 0.198265 0.691844 S\n0.760957 0.801736 0.191844 S\n0.260956 0.698265 0.808156 S\n0.629617 0.289174 0.144136 S\n0.129616 0.210826 0.855864 S\n0.370385 0.789174 0.355864 S\n0.870385 0.710826 0.644136 S\n0.926872 0.368229 0.926376 Cl\n0.426871 0.131771 0.073624 Cl\n0.025715 0.521674 0.590496 Cl\n0.525715 0.978326 0.409504 Cl\n0.974287 0.021674 0.909504 Cl\n0.474286 0.478326 0.090496 Cl\n0.440289 0.501777 0.765611 Cl\n0.470051 0.706156 0.920447 Cl\n0.559713 0.001777 0.734389 Cl\n0.059712 0.498223 0.265611 Cl\n0.573130 0.631771 0.426376 Cl\n-0.029950 0.793844 0.079554 Cl\n0.529950 0.206156 0.579554 Cl\n0.029950 0.293844 0.420447 Cl\n0.940289 0.998223 0.234389 Cl\n0.073129 0.868229 0.573624 Cl\n",
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"formula_full": "S8 Cl16",
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},
{
"id": "jvasp-51098",
"created_at": "2022-09-04T14:38:11.024559Z",
"updated_at": "2022-09-04T14:38:11.024571Z",
"structure_string": "Li1 Ir1 Rh1\n1.0\n0.000000 2.748280 2.748280\n2.748280 -0.000000 2.748280\n2.748280 2.748280 -0.000000\nLi Ir Rh\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.07226172537309539,
"volume": 41.515753803423095,
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"formula_full": "Li1 Ir1 Rh1",
"formula_reduced": "LiIrRh",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-17980",
"created_at": "2022-09-04T14:38:11.031990Z",
"updated_at": "2022-09-04T14:38:11.032016Z",
"structure_string": "Pr1 In1 Cu2\n1.0\n4.177058 0.000000 2.411626\n1.392353 3.938168 2.411626\n-0.000000 -0.000000 4.823251\nPr In Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500001 Pr\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750001 Cu\n",
"nsites": 4,
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"elements": [
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"Cu"
],
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"density": 8.01191702286476,
"density_atomic": 0.05041449064410224,
"volume": 79.3422674492089,
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"formula_full": "Pr1 In1 Cu2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-44704",
"created_at": "2022-09-04T14:38:11.033144Z",
"updated_at": "2022-09-04T14:38:11.033163Z",
"structure_string": "Li5 Mn7 O12\n1.0\n5.102361 0.099011 -0.076688\n2.316332 4.547361 0.076688\n-0.587868 0.938628 9.742438\nLi Mn O\n5 7 12\ndirect\n0.157359 0.662322 0.507947 Li\n0.331700 0.842858 0.990496 Li\n0.662321 0.157360 0.992053 Li\n0.842857 0.331701 0.509504 Li\n0.920910 0.920911 0.750000 Li\n0.583888 0.583888 0.750000 Mn\n0.416599 0.416599 0.250000 Mn\n0.507558 -0.003803 0.503715 Mn\n0.745459 0.745459 0.250000 Mn\n-0.003804 0.507558 0.996285 Mn\n0.074267 0.074267 0.250000 Mn\n0.254174 0.254174 0.750000 Mn\n0.798237 0.004780 0.376882 O\n0.994184 0.213299 0.872825 O\n0.213298 0.994185 0.627175 O\n0.167670 0.341029 0.378690 O\n0.341028 0.167670 0.121310 O\n0.310887 0.523571 0.864832 O\n0.523570 0.310888 0.635169 O\n0.473603 0.691811 0.365963 O\n0.691811 0.473604 0.134037 O\n0.651754 0.835876 0.877802 O\n0.835875 0.651755 0.622198 O\n0.004779 0.798237 0.123119 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"O"
],
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"density_atomic": 0.10759006811706215,
"volume": 223.0689172339502,
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"formula_full": "Li5 Mn7 O12",
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"formula_anonymous": "A5B7C12",
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"spacegroup": 5
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{
"id": "jvasp-42934",
"created_at": "2022-09-04T14:38:11.034671Z",
"updated_at": "2022-09-04T14:38:11.034705Z",
"structure_string": "Cr4 O1 F11\n1.0\n-4.910038 0.000000 0.000000\n-2.455019 -4.626727 -0.066111\n0.000000 -2.570379 8.015277\nCr O F\n4 1 11\ndirect\n0.744930 0.517850 0.258999 Cr\n0.512779 0.982151 0.491002 Cr\n0.250961 0.496118 0.748731 Cr\n0.997078 0.003882 0.001269 Cr\n0.759992 0.750001 0.375000 O\n0.805226 0.747273 0.691964 F\n0.802499 0.752728 0.058037 F\n0.738347 0.257828 0.126668 F\n0.695622 0.249477 0.805215 F\n0.691887 0.249419 0.443654 F\n0.303165 0.749079 0.553091 F\n0.302244 0.750922 0.196909 F\n0.262698 0.750001 0.875000 F\n0.246175 0.242172 0.623332 F\n0.191304 0.250581 0.306346 F\n0.195097 0.250523 0.944786 F\n",
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"density_atomic": 0.08746961601309686,
"volume": 182.92066124543538,
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"formula_full": "Cr4 O1 F11",
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{
"id": "jvasp-14517",
"created_at": "2022-09-04T14:38:11.036394Z",
"updated_at": "2022-09-04T14:38:11.036413Z",
"structure_string": "Hf2 Mo4\n1.0\n4.630145 -0.000000 2.673216\n1.543382 4.365343 2.673216\n-0.000000 -0.000000 5.346430\nHf Mo\n2 4\ndirect\n0.125000 0.125000 0.125000 Hf\n0.875001 0.874999 0.875001 Hf\n0.500001 0.000000 0.500000 Mo\n-0.000000 0.500000 0.500001 Mo\n0.500000 0.500000 0.500001 Mo\n0.500000 0.500000 0.000001 Mo\n",
"nsites": 6,
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"volume": 108.06295774563114,
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"formula_full": "Hf2 Mo4",
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"spacegroup": 227
},
{
"id": "jvasp-18277",
"created_at": "2022-09-04T14:38:11.036900Z",
"updated_at": "2022-09-04T14:38:11.036926Z",
"structure_string": "Y1 In1\n1.0\n3.747301 -0.000000 0.000000\n0.000000 3.747301 0.000000\n-0.000000 -0.000000 3.747301\nY In\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 In\n",
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{
"id": "jvasp-30193",
"created_at": "2022-09-04T14:38:11.044038Z",
"updated_at": "2022-09-04T14:38:11.044059Z",
"structure_string": "Sm2 I2 O2\n1.0\n4.005928 0.000000 0.000000\n-2.002965 1.156412 10.818148\n2.002965 -3.469236 0.000000\nSm I O\n2 2 2\ndirect\n0.211349 0.634048 0.211350 Sm\n0.788650 0.365953 0.788652 Sm\n0.612655 0.837965 0.612656 I\n0.387345 0.162035 0.387346 I\n0.139571 0.418713 0.139571 O\n0.860429 0.581287 0.860431 O\n",
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"formula_full": "Sm2 I2 O2",
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"spacegroup": 166
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{
"id": "jvasp-43419",
"created_at": "2022-09-04T14:38:11.046369Z",
"updated_at": "2022-09-04T14:38:11.046378Z",
"structure_string": "Li4 Sb1 Te3 O12\n1.0\n0.000000 5.050456 0.048943\n9.193612 0.000000 0.000000\n0.000000 -0.429635 -5.180252\nLi Sb Te O\n4 1 3 12\ndirect\n0.000000 0.317490 0.000000 Li\n0.500000 0.142536 0.000000 Li\n-0.000000 0.673670 0.500000 Li\n0.500000 0.843936 0.500000 Li\n0.000000 0.895799 0.000000 Sb\n0.500000 0.594670 0.000000 Te\n-0.000000 0.086201 0.500000 Te\n0.500000 0.398365 0.500000 Te\n0.778932 0.058148 0.792442 O\n0.284479 0.556116 0.650575 O\n0.212116 0.924156 0.691232 O\n0.210182 0.224784 0.701398 O\n0.789818 0.224784 0.298603 O\n0.284859 0.437203 0.147144 O\n0.715520 0.556116 0.349425 O\n0.221068 0.058148 0.207559 O\n0.715141 0.437203 0.852856 O\n0.233623 0.752718 0.191589 O\n0.787884 0.924156 0.308768 O\n0.766377 0.752718 0.808411 O\n",
"nsites": 20,
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"volume": 240.33579336918814,
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"formula_full": "Li4 Sb1 Te3 O12",
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{
"id": "jvasp-44729",
"created_at": "2022-09-04T14:38:11.053174Z",
"updated_at": "2022-09-04T14:38:11.053203Z",
"structure_string": "Li6 Fe2 Si2 O10\n1.0\n4.843498 0.002352 -0.002947\n-1.596385 5.443208 0.018581\n-0.864133 -1.913433 5.985037\nLi Fe Si O\n6 2 2 10\ndirect\n0.686252 0.400091 0.392465 Li\n0.500000 -0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.313748 0.599910 0.607535 Li\n0.106761 0.200388 0.195170 Li\n0.893239 0.799612 0.804829 Li\n0.704615 0.901273 0.401647 Fe\n0.295386 0.098727 0.598353 Fe\n0.901833 0.306613 0.805617 Si\n0.098167 0.693387 0.194383 Si\n0.994617 0.248210 0.530181 O\n0.829746 0.840038 0.124673 O\n0.834691 0.369614 0.085626 O\n0.617029 0.984850 0.703347 O\n0.616664 0.420612 0.701755 O\n0.382972 0.015151 0.296653 O\n0.383336 0.579389 0.298245 O\n0.170254 0.159962 0.875327 O\n0.165310 0.630386 0.914374 O\n0.005383 0.751790 0.469819 O\n",
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],
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"density_atomic": 0.12661249770459018,
"volume": 157.9622893678601,
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"formula_full": "Li6 Fe2 Si2 O10",
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"formula_anonymous": "ABC3D5",
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"spacegroup": 2
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{
"id": "jvasp-12480",
"created_at": "2022-09-04T14:38:11.053355Z",
"updated_at": "2022-09-04T14:38:11.053378Z",
"structure_string": "Rb2 Pb4 Br10\n1.0\n7.565556 0.000000 -3.796652\n-1.905289 7.321716 -3.796652\n-0.041312 -0.053439 9.353913\nRb Pb Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 Rb\n0.750001 0.750000 0.500001 Rb\n0.336743 0.163257 0.000000 Pb\n0.163257 0.663257 0.000000 Pb\n0.663257 0.836744 0.000001 Pb\n0.836744 0.336743 0.000001 Pb\n0.208721 0.708721 0.724519 Br\n0.484203 0.984204 0.275482 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.791279 0.291279 0.275481 Br\n0.984204 0.791279 0.275482 Br\n0.291279 0.484203 0.275481 Br\n0.015797 0.208721 0.724519 Br\n0.515797 0.015797 0.724519 Br\n0.708722 0.515797 0.724520 Br\n",
"nsites": 16,
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"elements": [
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"Br"
],
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"density": 5.799089768936765,
"density_atomic": 0.031063739028242724,
"volume": 515.0699980273791,
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"formula_full": "Rb2 Pb4 Br10",
"formula_reduced": "RbPb2Br5",
"formula_anonymous": "AB2C5",
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"spacegroup": 140
}
]
}