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{
"id": "jvasp-50110",
"created_at": "2022-09-04T14:36:59.179077Z",
"updated_at": "2022-09-04T14:36:59.179086Z",
"structure_string": "Li4 Cu4 Te4 O16\n1.0\n6.147920 0.000000 0.000000\n0.000000 6.147920 -0.000000\n-0.000000 0.000000 8.630531\nLi Cu Te O\n4 4 4 16\ndirect\n0.000000 0.206175 0.000000 Li\n0.000000 0.793825 0.500000 Li\n0.206175 0.000000 0.250000 Li\n0.793825 0.000000 0.750000 Li\n0.248741 0.248741 0.625000 Cu\n0.248741 0.751259 0.875000 Cu\n0.751259 0.248741 0.375000 Cu\n0.751259 0.751259 0.125000 Cu\n0.776861 0.500000 0.750000 Te\n0.500000 0.776861 0.500000 Te\n0.500000 0.223139 0.000000 Te\n0.223139 0.500000 0.250000 Te\n0.736660 0.978346 0.502585 O\n0.736660 0.021654 0.997415 O\n0.733702 0.482777 0.984079 O\n0.733702 0.517223 0.515920 O\n0.517223 0.733702 0.734079 O\n0.517223 0.266298 0.765920 O\n0.482777 0.733702 0.265920 O\n0.021654 0.736660 0.252585 O\n0.266298 0.517223 0.484079 O\n0.266298 0.482777 0.015920 O\n0.263340 0.978346 0.497415 O\n0.263340 0.021654 0.002585 O\n0.978346 0.263340 0.752585 O\n0.021654 0.263340 0.247415 O\n0.482777 0.266298 0.234080 O\n0.978346 0.736660 0.747415 O\n",
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{
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"structure_string": "Cd1 H20 C12 O4\n1.0\n3.776491 0.025053 0.424300\n1.946874 4.207925 1.376745\n1.263730 0.386175 18.594038\nCd H C O\n1 20 12 4\ndirect\n0.578322 0.791255 0.155972 Cd\n0.095619 0.217191 0.493157 H\n0.351565 0.816253 0.416611 H\n0.185601 0.100647 0.971102 H\n0.678286 0.329160 0.840144 H\n0.157408 0.309541 0.821425 H\n0.608167 0.478004 0.700637 H\n0.060793 0.509307 0.674478 H\n0.494214 0.639703 0.558499 H\n-0.073055 0.703590 0.531750 H\n0.693100 0.176271 0.978156 H\n0.773796 0.894358 0.389781 H\n0.520314 0.761837 0.906518 H\n0.019340 0.688497 0.896340 H\n0.408227 0.911311 0.767999 H\n-0.115636 0.899113 0.748293 H\n0.252920 0.054453 0.631247 H\n0.697548 0.099943 0.606863 H\n0.929096 0.388917 0.352121 H\n0.329982 0.489526 0.331087 H\n0.523967 0.287039 0.467365 H\n0.849057 0.367517 0.048124 C\n0.891862 0.292755 0.973419 C\n0.815772 0.575747 0.901701 C\n0.851472 0.472199 0.830438 C\n0.715513 0.752517 0.758500 C\n0.749886 0.646081 0.687840 C\n0.460541 0.003588 0.405845 C\n0.613117 0.822393 0.546516 C\n0.410098 0.101782 0.478410 C\n0.247908 0.288964 0.339810 C\n0.307421 0.217824 0.264053 C\n0.566758 0.925313 0.618213 C\n0.732620 0.657918 0.047146 O\n0.223316 0.454100 0.202934 O\n0.433085 0.927282 0.264324 O\n0.930481 0.132717 0.109544 O\n",
"nsites": 37,
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"elements": [
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],
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"volume": 290.67295543435546,
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"formula_full": "Cd1 H20 C12 O4",
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"spacegroup": 1
},
{
"id": "jvasp-57098",
"created_at": "2022-09-04T14:37:04.111133Z",
"updated_at": "2022-09-04T14:37:04.111163Z",
"structure_string": "Na2 Cd1 Sn1 S4\n1.0\n5.630585 0.019669 -3.215232\n-1.857507 5.312405 -3.220397\n0.177698 0.257963 6.850640\nNa Cd Sn S\n2 1 1 4\ndirect\n0.514043 0.014043 0.028085 Na\n0.764116 0.764116 0.528232 Na\n0.014180 0.514181 0.028360 Cd\n0.264127 0.264127 0.528254 Sn\n0.925018 0.375761 0.279952 S\n0.624114 0.603192 0.776533 S\n0.152420 0.173340 0.776533 S\n0.354934 0.904192 0.279952 S\n",
"nsites": 8,
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],
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"formula_full": "Na2 Cd1 Sn1 S4",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-104636",
"created_at": "2022-09-04T14:36:52.607337Z",
"updated_at": "2022-09-04T14:36:52.607363Z",
"structure_string": "Er2 P2 Ru4 C2\n1.0\n5.857118 -0.008613 0.000000\n-4.654732 3.555190 0.000000\n-0.000000 -0.000000 7.034520\nEr P Ru C\n2 2 4 2\ndirect\n0.542728 0.457273 0.250000 Er\n0.457273 0.542728 0.750000 Er\n0.267732 0.732268 0.250000 P\n0.732269 0.267732 0.750000 P\n0.835398 0.164604 0.052463 Ru\n0.164603 0.835397 0.947537 Ru\n0.164603 0.835397 0.552463 Ru\n0.835398 0.164604 0.447537 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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{
"id": "jvasp-101815",
"created_at": "2022-09-04T14:36:51.048314Z",
"updated_at": "2022-09-04T14:36:51.048323Z",
"structure_string": "H6 C10 S2 O1\n1.0\n3.889310 -0.024173 -0.071021\n1.318838 5.327402 0.888266\n-0.174356 -0.087545 9.660729\nH C S O\n6 10 2 1\ndirect\n0.094070 0.728959 0.986840 H\n0.500615 0.102886 0.174688 H\n0.509386 0.866375 0.821462 H\n0.752673 0.076486 0.433215 H\n0.254900 0.898136 0.564021 H\n0.719960 0.660780 0.060822 H\n0.992113 0.383615 0.945579 C\n0.996970 0.573554 0.044488 C\n0.783820 0.478827 0.813198 C\n0.534372 0.508633 0.567673 C\n0.202150 0.479024 0.183745 C\n0.427238 0.729573 0.623038 C\n0.566421 0.712538 0.761422 C\n0.434078 0.253394 0.235795 C\n0.568085 0.240403 0.375256 C\n0.445299 0.456713 0.431338 C\n0.810332 0.279252 0.689342 S\n0.158872 0.678384 0.307844 S\n0.161297 0.161238 0.971995 O\n",
"nsites": 19,
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"elements": [
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],
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"volume": 200.725918316986,
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"formula_full": "H6 C10 S2 O1",
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"formula_anonymous": "AB2C6D10",
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},
{
"id": "jvasp-48604",
"created_at": "2022-09-04T14:36:59.209688Z",
"updated_at": "2022-09-04T14:36:59.209708Z",
"structure_string": "Li1 Mn5 O5 F1\n1.0\n1.609128 -2.787092 -0.000000\n1.609128 2.787092 0.000000\n0.000000 0.000000 15.837886\nLi Mn O F\n1 5 5 1\ndirect\n0.666667 0.333334 0.167288 Li\n0.333334 0.666667 0.636499 Mn\n0.333334 0.666667 0.003719 Mn\n0.333334 0.666667 0.345577 Mn\n0.666667 0.333334 0.521314 Mn\n0.666667 0.333334 0.820395 Mn\n0.333334 0.666667 0.520794 O\n0.333334 0.666667 0.874066 O\n0.666667 0.333334 0.696447 O\n0.666667 0.333334 0.048966 O\n0.666667 0.333334 0.391256 O\n0.333334 0.666667 0.210650 F\n",
"nsites": 12,
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],
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"volume": 142.05911505386769,
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"formula_full": "Li1 Mn5 O5 F1",
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{
"id": "jvasp-105340",
"created_at": "2022-09-04T14:36:59.216860Z",
"updated_at": "2022-09-04T14:36:59.216890Z",
"structure_string": "Yb1 Zn1 Cu1 As2\n1.0\n4.089181 0.000000 0.000000\n-2.044591 3.541334 0.000000\n-0.000000 -0.000000 6.888980\nYb Zn Cu As\n1 1 1 2\ndirect\n0.333333 0.666666 0.994625 Yb\n0.000000 0.000000 0.373367 Zn\n0.666666 0.333333 0.637302 Cu\n0.666666 0.333333 0.255205 As\n0.000000 0.000000 0.739502 As\n",
"nsites": 5,
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"formula_full": "Yb1 Zn1 Cu1 As2",
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},
{
"id": "jvasp-52191",
"created_at": "2022-09-04T14:36:43.573112Z",
"updated_at": "2022-09-04T14:36:43.573139Z",
"structure_string": "Li4 Cu2 Si2 O8\n1.0\n0.000000 4.903588 -0.000578\n6.287695 0.000000 0.000000\n0.000000 -0.000638 -5.275074\nLi Cu Si O\n4 2 2 8\ndirect\n0.005947 0.249370 0.330099 Li\n0.505945 0.250630 0.669901 Li\n0.005947 0.750630 0.330099 Li\n0.505945 0.749369 0.669901 Li\n0.016785 0.000000 0.810237 Cu\n0.516788 0.500000 0.189763 Cu\n0.497189 0.000000 0.162301 Si\n0.997188 0.500000 0.837700 Si\n0.160559 0.000000 0.169260 O\n0.600502 0.000000 0.863596 O\n0.106535 0.285556 0.686910 O\n0.606536 0.214443 0.313089 O\n0.100502 0.500000 0.136402 O\n0.660561 0.500000 0.830740 O\n0.606536 0.785556 0.313089 O\n0.106535 0.714443 0.686910 O\n",
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],
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"density_atomic": 0.09837527954406076,
"volume": 162.64248573579755,
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"formula_full": "Li4 Cu2 Si2 O8",
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"spacegroup": 31
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{
"id": "jvasp-107107",
"created_at": "2022-09-04T14:36:59.216320Z",
"updated_at": "2022-09-04T14:36:59.216339Z",
"structure_string": "K2 Li1 Sb1 Cl6\n1.0\n6.291674 -0.000000 3.632500\n2.097225 5.931847 3.632500\n-0.000000 -0.000000 7.264999\nK Li Sb Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.743191 0.256809 0.256809 Cl\n0.256808 0.256809 0.743192 Cl\n0.256808 0.743192 0.743192 Cl\n0.256808 0.743192 0.256809 Cl\n0.743191 0.256809 0.743192 Cl\n0.743190 0.743192 0.256809 Cl\n",
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"formula_full": "K2 Li1 Sb1 Cl6",
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{
"id": "jvasp-103576",
"created_at": "2022-09-04T14:36:45.376997Z",
"updated_at": "2022-09-04T14:36:45.377022Z",
"structure_string": "Rb2 Na1 Y1 Cl6\n1.0\n6.475719 -0.000000 3.738758\n2.158573 6.105366 3.738758\n-0.000000 -0.000000 7.477516\nRb Na Y Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.752940 0.247060 0.247060 Cl\n0.247060 0.247060 0.752941 Cl\n0.247059 0.752941 0.752941 Cl\n0.247059 0.752941 0.247060 Cl\n0.752940 0.247060 0.752941 Cl\n0.752940 0.752941 0.247060 Cl\n",
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},
{
"id": "jvasp-106901",
"created_at": "2022-09-04T14:36:52.590400Z",
"updated_at": "2022-09-04T14:36:52.590416Z",
"structure_string": "K2 Rb1 Sb1 Cl6\n1.0\n6.931140 -0.000000 4.001695\n2.310380 6.534741 4.001695\n-0.000000 -0.000000 8.003391\nK Rb Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Rb\n0.000000 0.000000 0.000000 Sb\n0.766246 0.233754 0.233754 Cl\n0.233754 0.233754 0.766246 Cl\n0.233754 0.766246 0.766247 Cl\n0.233754 0.766246 0.233754 Cl\n0.766246 0.233754 0.766247 Cl\n0.766246 0.766246 0.233755 Cl\n",
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],
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"volume": 362.49922713517554,
"volume_molar": 21.830213711992386,
"formula_full": "K2 Rb1 Sb1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-107079",
"created_at": "2022-09-04T14:36:52.542377Z",
"updated_at": "2022-09-04T14:36:52.542399Z",
"structure_string": "Ba2 Zr1 Sn1 O6\n1.0\n5.137401 -0.000000 2.966080\n1.712467 4.843588 2.966080\n-0.000000 -0.000000 5.932160\nBa Zr Sn O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Sn\n0.749414 0.749414 0.250586 O\n0.250586 0.250586 0.749414 O\n0.749414 0.250586 0.749414 O\n0.250586 0.749414 0.250586 O\n0.250586 0.749414 0.749414 O\n0.749414 0.250586 0.250586 O\n",
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"formula_full": "Ba2 Zr1 Sn1 O6",
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}
]
}