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{
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{
"id": "jvasp-23964",
"created_at": "2022-09-04T14:37:43.111740Z",
"updated_at": "2022-09-04T14:37:43.111761Z",
"structure_string": "Al2 H24 Cl6 O12\n1.0\n7.819564 -0.148076 -1.089050\n-1.230817 7.723509 -1.089050\n-0.128790 -0.148076 7.893986\nAl H Cl O\n2 24 6 12\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.794232 0.392473 0.586845 H\n0.237506 0.279755 0.537867 H\n0.262493 0.962133 0.220244 H\n0.220244 0.262493 0.962133 H\n0.537867 0.237506 0.279756 H\n0.279755 0.537867 0.237507 H\n0.779755 0.737506 0.037867 H\n0.037867 0.779755 0.737507 H\n0.737506 0.037866 0.779756 H\n0.762493 0.720244 0.462133 H\n0.462132 0.762493 0.720245 H\n0.962132 0.220244 0.262493 H\n0.294233 0.086844 0.892474 H\n0.892473 0.294232 0.086844 H\n0.086844 0.892474 0.294233 H\n0.413155 0.205767 0.607527 H\n0.607526 0.413155 0.205767 H\n0.205767 0.607526 0.413156 H\n0.705766 0.913155 0.107526 H\n0.107526 0.705767 0.913156 H\n0.913155 0.107526 0.705767 H\n0.392473 0.586844 0.794233 H\n0.720244 0.462132 0.762494 H\n0.586844 0.794233 0.392474 H\n0.523024 0.976975 0.250000 Cl\n0.250000 0.523024 0.976975 Cl\n0.976974 0.249999 0.523025 Cl\n0.476975 0.023024 0.750000 Cl\n0.023025 0.750000 0.476975 Cl\n0.749999 0.476975 0.023025 Cl\n0.546553 0.367335 0.296176 O\n0.367335 0.296176 0.546554 O\n0.132665 0.953447 0.203824 O\n0.953446 0.203823 0.132665 O\n0.203824 0.132664 0.953447 O\n0.796175 0.867335 0.046553 O\n0.867334 0.046553 0.796176 O\n0.632664 0.703823 0.453447 O\n0.453446 0.632665 0.703824 O\n0.703823 0.453446 0.632665 O\n0.296176 0.546553 0.367335 O\n0.046553 0.796176 0.867335 O\n",
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"volume_molar": 6.470391511354506,
"formula_full": "Al2 H24 Cl6 O12",
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{
"id": "jvasp-97695",
"created_at": "2022-09-04T14:35:41.336159Z",
"updated_at": "2022-09-04T14:35:41.336189Z",
"structure_string": "Na16 Ga8 S20\n1.0\n6.119590 0.000000 0.000000\n0.000000 7.973350 -0.171673\n0.000000 0.130092 19.845091\nNa Ga S\n16 8 20\ndirect\n0.743278 0.923083 0.956460 Na\n0.996037 0.114220 0.199732 Na\n0.496037 0.885780 0.300268 Na\n0.003963 0.885780 0.800268 Na\n0.503963 0.114220 0.699732 Na\n0.026223 0.656567 0.215701 Na\n0.973777 0.343432 0.784299 Na\n0.473777 0.656567 0.715701 Na\n0.526223 0.343432 0.284299 Na\n0.540068 0.404060 0.102953 Na\n0.959932 0.404060 0.602953 Na\n0.459932 0.595939 0.897047 Na\n0.756722 0.923083 0.456460 Na\n0.256722 0.076917 0.043541 Na\n0.243278 0.076917 0.543541 Na\n0.040068 0.595940 0.397047 Na\n0.913073 0.344879 0.963735 Ga\n0.933470 0.835057 0.635094 Ga\n0.566530 0.835057 0.135094 Ga\n0.066530 0.164943 0.364906 Ga\n0.413073 0.655121 0.536265 Ga\n0.086927 0.655121 0.036265 Ga\n0.586927 0.344879 0.463735 Ga\n0.433470 0.164943 0.864906 Ga\n0.488570 0.370401 0.791576 S\n0.522745 0.611834 0.424048 S\n0.977255 0.611833 0.924048 S\n0.477255 0.388166 0.575952 S\n0.011430 0.370401 0.291576 S\n0.511430 0.629599 0.208425 S\n0.975695 0.905756 0.326255 S\n0.475695 0.094243 0.173745 S\n0.022745 0.388166 0.075952 S\n0.024305 0.094243 0.673745 S\n0.940609 0.258846 0.470975 S\n0.440609 0.741154 0.029025 S\n0.059391 0.741154 0.529025 S\n0.559391 0.258846 0.970975 S\n0.931325 0.869093 0.097507 S\n0.431325 0.130907 0.402493 S\n0.068676 0.130907 0.902493 S\n0.568676 0.869093 0.597507 S\n0.524305 0.905756 0.826255 S\n0.988570 0.629599 0.708425 S\n",
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"elements": [
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"Ga",
"S"
],
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"density": 2.686695601046245,
"density_atomic": 0.04543338906894579,
"volume": 968.4507561879083,
"volume_molar": 13.254879029300056,
"formula_full": "Na16 Ga8 S20",
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{
"id": "jvasp-96979",
"created_at": "2022-09-04T14:36:37.958694Z",
"updated_at": "2022-09-04T14:36:37.958713Z",
"structure_string": "K8 Mn4 S4 O16 F12\n1.0\n7.208225 -0.177898 0.000000\n-0.203029 8.448589 0.000000\n0.000000 0.000000 10.762301\nK Mn S O F\n8 4 4 16 12\ndirect\n0.810539 0.172690 0.691444 K\n0.302041 0.822996 0.691640 K\n0.697958 0.177004 0.308360 K\n0.697958 0.677004 0.191640 K\n0.189460 0.327310 0.191444 K\n0.189460 0.827310 0.308555 K\n0.302041 0.322996 0.808360 K\n0.810539 0.672690 0.808555 K\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250366 0.683404 0.001522 S\n0.749633 0.816596 0.501522 S\n0.749633 0.316596 0.998478 S\n0.250366 0.183404 0.498478 S\n0.167100 0.089908 0.600226 O\n0.891610 0.221357 0.935718 O\n0.832899 0.410091 0.100226 O\n0.832899 0.910092 0.399774 O\n0.167100 0.589908 0.899774 O\n0.108390 0.778643 0.064282 O\n0.346001 0.090100 0.406280 O\n0.653998 0.409900 0.906280 O\n0.653998 0.909900 0.593720 O\n0.346001 0.590100 0.093720 O\n0.392462 0.300390 0.560552 O\n0.607537 0.199610 0.060552 O\n0.108390 0.278643 0.435718 O\n0.891610 0.721357 0.564282 O\n0.607537 0.699610 0.439448 O\n0.392462 0.800390 0.939448 O\n0.971707 0.553074 0.334764 F\n0.523228 0.562901 0.664427 F\n0.476771 0.437099 0.335573 F\n0.523228 0.062901 0.835573 F\n0.476771 0.937099 0.164427 F\n0.762066 0.387579 0.502237 F\n0.237933 0.112421 0.002237 F\n0.762066 0.887579 -0.002237 F\n0.028292 0.446925 0.665236 F\n0.971707 0.053074 0.165236 F\n0.028292 0.946926 0.834764 F\n0.237933 0.612421 0.497763 F\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.902065872268119,
"density_atomic": 0.06717267975797075,
"volume": 655.0282072791496,
"volume_molar": 8.965163786376126,
"formula_full": "K8 Mn4 S4 O16 F12",
"formula_reduced": "K2MnSO4F3",
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},
{
"id": "jvasp-96984",
"created_at": "2022-09-04T14:36:19.366889Z",
"updated_at": "2022-09-04T14:36:19.366903Z",
"structure_string": "Ca4 V12 O28\n1.0\n5.295766 -0.000000 0.000000\n0.000000 10.388904 0.000000\n0.000000 0.000000 10.386648\nCa V O\n4 12 28\ndirect\n0.701766 0.750000 0.915546 Ca\n0.201766 0.250000 0.584454 Ca\n0.298235 0.250000 0.084454 Ca\n0.798235 0.750000 0.415546 Ca\n0.720323 0.980277 0.684010 V\n0.779678 0.980277 0.184010 V\n0.720323 0.519722 0.684010 V\n0.279677 0.019723 0.315990 V\n0.288241 0.750000 0.203751 V\n0.788241 0.250000 0.296249 V\n0.711760 0.250000 0.796249 V\n0.211760 0.750000 0.703751 V\n0.779678 0.519722 0.184010 V\n0.279677 0.480277 0.315990 V\n0.220323 0.480277 0.815990 V\n0.220323 0.019723 0.815990 V\n0.761716 0.936958 0.031883 O\n0.738285 0.936958 0.531883 O\n0.238285 0.063042 0.968117 O\n0.261716 0.436958 0.468117 O\n0.761716 0.563042 0.031883 O\n0.261716 0.063042 0.468117 O\n0.953300 0.120045 0.730632 O\n0.302533 0.750000 0.045041 O\n0.453299 0.879955 0.769368 O\n0.046701 0.620045 0.269368 O\n0.546701 0.379955 0.230632 O\n0.046701 0.879955 0.269368 O\n0.546701 0.120045 0.230632 O\n0.953300 0.379955 0.730632 O\n0.453299 0.620045 0.769368 O\n0.479839 0.120097 0.724369 O\n0.238285 0.436958 0.968117 O\n0.979840 0.879902 0.775631 O\n0.020161 0.379902 0.224369 O\n0.520161 0.879902 0.275631 O\n0.020161 0.120097 0.224369 O\n0.479839 0.379902 0.724369 O\n0.979840 0.620097 0.775631 O\n0.197467 0.750000 0.545041 O\n0.697468 0.250000 0.954959 O\n0.802533 0.250000 0.454959 O\n0.520161 0.620097 0.275631 O\n0.738285 0.563042 0.531883 O\n",
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"elements": [
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],
"chemical_system": "Ca-O-V",
"density": 3.5439709864423117,
"density_atomic": 0.07699787552372643,
"volume": 571.4443379212672,
"volume_molar": 7.8211778169701756,
"formula_full": "Ca4 V12 O28",
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},
{
"id": "jvasp-98873",
"created_at": "2022-09-04T14:35:40.992739Z",
"updated_at": "2022-09-04T14:35:40.992754Z",
"structure_string": "Fe4 Te4 S8 N8 Cl20\n1.0\n7.308607 0.000000 -0.946326\n0.000000 12.148112 0.000000\n-0.003109 0.000000 12.377628\nFe Te S N Cl\n4 4 8 8 20\ndirect\n0.727501 0.857004 0.461605 Fe\n0.272500 0.357004 0.038395 Fe\n0.272500 0.142996 0.538395 Fe\n0.727500 0.642995 0.961605 Fe\n0.135034 0.939738 0.261077 Te\n0.864966 0.439738 0.238923 Te\n0.864966 0.060262 0.738923 Te\n0.135034 0.560262 0.761077 Te\n0.378838 0.018712 0.158175 S\n0.705945 0.196730 0.914800 S\n0.705945 0.303269 0.414800 S\n0.621163 0.518712 0.341825 S\n0.294055 0.696730 0.585200 S\n0.378838 0.481288 0.658175 S\n0.621162 0.981288 0.841825 S\n0.294055 0.803269 0.085200 S\n0.596677 0.085985 0.920593 N\n0.156478 0.694342 0.671697 N\n0.156478 0.805658 0.171697 N\n0.843522 0.194342 0.828303 N\n0.843522 0.305658 0.328303 N\n0.403323 0.585985 0.579407 N\n0.403323 0.914015 0.079407 N\n0.596677 0.414015 0.420593 N\n0.266300 0.328468 0.861165 Cl\n0.862006 0.496610 0.648960 Cl\n0.467352 0.796574 0.372536 Cl\n0.945433 0.762529 0.396834 Cl\n0.733700 0.828468 0.638835 Cl\n0.236859 0.968362 0.570570 Cl\n0.763141 0.468362 0.929430 Cl\n0.945433 0.737471 0.896834 Cl\n0.236860 0.531638 0.070570 Cl\n0.763141 0.031638 0.429430 Cl\n0.733701 0.671531 0.138835 Cl\n0.137994 0.503390 0.351040 Cl\n0.862006 0.003390 0.148960 Cl\n0.266300 0.171532 0.361165 Cl\n0.054568 0.262529 0.103165 Cl\n0.054568 0.237471 0.603165 Cl\n0.137994 0.996610 0.851040 Cl\n0.532649 0.203426 0.627463 Cl\n0.467352 0.703426 0.872537 Cl\n0.532649 0.296574 0.127463 Cl\n",
"nsites": 44,
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"elements": [
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"N",
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],
"chemical_system": "Cl-Fe-N-S-Te",
"density": 2.7371589828034075,
"density_atomic": 0.040039254096139267,
"volume": 1098.9215706753798,
"volume_molar": 15.040591779107784,
"formula_full": "Fe4 Te4 S8 N8 Cl20",
"formula_reduced": "FeTeS2N2Cl5",
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{
"id": "jvasp-97561",
"created_at": "2022-09-04T14:36:13.817944Z",
"updated_at": "2022-09-04T14:36:13.817958Z",
"structure_string": "Li4 Cu4 H16 Cl12 O8\n1.0\n5.722791 0.000000 -2.008608\n0.000000 10.953306 0.000000\n-0.064430 0.000000 9.126198\nLi Cu H Cl O\n4 4 16 12 8\ndirect\n0.440461 0.472015 0.839031 Li\n0.559539 0.972015 0.660969 Li\n0.559539 0.527985 0.160969 Li\n0.440461 0.027985 0.339031 Li\n0.831935 0.490853 0.617239 Cu\n0.168065 0.990853 0.882761 Cu\n0.168065 0.509147 0.382761 Cu\n0.831935 0.009147 0.117239 Cu\n0.820626 0.393583 0.062964 H\n0.179374 0.893583 0.437036 H\n0.820626 0.106418 0.562964 H\n0.606797 0.311370 0.057232 H\n0.393203 0.811370 0.442768 H\n0.393203 0.688630 0.942768 H\n0.606797 0.188630 0.557232 H\n0.179374 0.606418 0.937036 H\n0.835928 0.711597 0.236076 H\n0.835928 0.788403 0.736076 H\n0.164072 0.288403 0.763924 H\n0.114506 0.146055 0.402315 H\n0.885494 0.646056 0.097685 H\n0.885494 0.853945 0.597685 H\n0.114506 0.353945 0.902315 H\n0.164072 0.211597 0.263924 H\n0.884799 0.379010 0.414757 Cl\n0.115201 0.879010 0.085243 Cl\n0.115201 0.620990 0.585243 Cl\n0.884799 0.120990 0.914757 Cl\n0.201642 0.392903 0.177982 Cl\n0.798358 0.892903 0.322018 Cl\n0.798358 0.607097 0.822018 Cl\n0.532376 0.132705 0.122851 Cl\n0.467624 0.632705 0.377149 Cl\n0.467624 0.867295 0.877149 Cl\n0.532376 0.367295 0.622851 Cl\n0.201642 0.107097 0.677982 Cl\n0.351448 0.894908 0.465614 O\n0.154659 0.369751 0.808574 O\n0.845341 0.869751 0.691426 O\n0.845341 0.630250 0.191426 O\n0.154659 0.130250 0.308574 O\n0.648552 0.105092 0.534386 O\n0.351448 0.605092 0.965614 O\n0.648552 0.394908 0.034386 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.4778294907487854,
"density_atomic": 0.07710582027207442,
"volume": 570.6443410463992,
"volume_molar": 7.810228512906503,
"formula_full": "Li4 Cu4 H16 Cl12 O8",
"formula_reduced": "LiCuH4Cl3O2",
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},
{
"id": "jvasp-98331",
"created_at": "2022-09-04T14:35:54.656425Z",
"updated_at": "2022-09-04T14:35:54.656444Z",
"structure_string": "Cu4 H16 Se4 O20\n1.0\n6.628037 0.000000 0.000000\n0.000000 9.157530 0.000000\n0.000000 0.000000 7.388302\nCu H Se O\n4 16 4 20\ndirect\n0.973061 0.349299 0.708741 Cu\n0.526940 0.650701 0.208741 Cu\n0.473061 0.150701 0.291259 Cu\n0.026940 0.849299 0.791259 Cu\n0.315811 0.071607 0.902631 H\n0.184189 0.928393 0.402631 H\n0.815812 0.428393 0.097369 H\n0.684189 0.571607 0.597369 H\n0.258206 0.098384 0.701674 H\n0.241795 0.901616 0.201675 H\n0.758206 0.401616 0.298325 H\n0.741795 0.598384 0.798325 H\n0.366845 0.305524 0.568066 H\n0.633156 0.805524 0.931934 H\n0.866845 0.194476 0.431934 H\n0.942236 0.792300 0.129904 H\n0.557765 0.207700 0.629904 H\n0.442235 0.707700 0.870095 H\n0.057765 0.292300 0.370096 H\n0.133156 0.694476 0.068066 H\n0.730143 0.888506 0.460516 Se\n0.769858 0.111494 0.960516 Se\n0.230143 0.611494 0.539484 Se\n0.269857 0.388506 0.039484 Se\n0.698790 0.432966 0.182149 O\n0.801211 0.567034 0.682149 O\n0.066800 0.793044 0.050057 O\n0.433200 0.206956 0.550057 O\n0.566800 0.706956 0.949942 O\n0.933201 0.293044 0.449942 O\n0.733620 0.060709 0.355743 O\n0.766381 0.939291 0.855743 O\n0.301210 0.932966 0.317851 O\n0.233620 0.439291 0.644256 O\n0.756769 0.777105 0.270005 O\n0.743232 0.222895 0.770005 O\n0.256769 0.722895 0.729994 O\n0.243231 0.277105 0.229994 O\n0.979653 0.889940 0.533954 O\n0.520348 0.110060 0.033954 O\n0.479652 0.610060 0.466045 O\n0.020348 0.389940 0.966045 O\n0.266381 0.560709 0.144256 O\n0.198790 0.067034 0.817851 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Cu-H-O-Se",
"density": 3.3553360737658715,
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"volume": 448.4436857028866,
"volume_molar": 6.137706814172689,
"formula_full": "Cu4 H16 Se4 O20",
"formula_reduced": "CuH4SeO5",
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},
{
"id": "jvasp-25641",
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