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{
"id": "jvasp-112104",
"created_at": "2022-09-04T14:38:44.508949Z",
"updated_at": "2022-09-04T14:38:44.508973Z",
"structure_string": "Sn1 H20 C11 O4\n1.0\n5.140604 0.039453 -0.448142\n-0.092959 6.486453 -0.911936\n0.167084 0.042248 9.441153\nSn H C O\n1 20 11 4\ndirect\n0.912569 0.924884 0.106166 Sn\n0.174916 0.460960 0.510341 H\n0.287330 0.042928 0.309664 H\n-0.028104 0.086574 0.379691 H\n0.811574 0.575408 0.929159 H\n0.005708 0.742844 0.841857 H\n0.293534 0.602159 0.674333 H\n0.095634 0.264875 0.271286 H\n0.709374 0.674800 0.565206 H\n0.428068 0.773316 0.479513 H\n0.661729 0.788563 0.854300 H\n0.716807 0.379160 0.365389 H\n0.409596 0.029936 0.716538 H\n0.161642 0.092495 0.592455 H\n0.576383 0.220978 0.533415 H\n0.641193 0.354759 0.706509 H\n0.433189 0.459260 0.930379 H\n0.163863 0.402120 0.024667 H\n0.028931 0.390003 0.766673 H\n0.990494 0.149185 0.824699 H\n0.414703 0.464806 0.291014 H\n0.295950 0.337096 0.943267 C\n0.136829 0.259799 0.802592 C\n0.483357 0.307766 0.624517 C\n0.297434 0.160245 0.681341 C\n0.597072 0.514577 0.352663 C\n0.438872 0.160654 0.001510 C\n0.354001 0.502536 0.578698 C\n0.733703 0.650944 0.265397 C\n0.092375 0.104191 0.290961 C\n0.839342 0.732607 0.906278 C\n0.528916 0.630187 0.498504 C\n0.603139 0.803864 0.223055 O\n0.318647 0.994655 0.006363 O\n0.683130 0.186180 0.042046 O\n0.967169 0.622292 0.232363 O\n",
"nsites": 36,
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"volume": 315.52262507399615,
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"formula_full": "Sn1 H20 C11 O4",
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},
{
"id": "jvasp-96848",
"created_at": "2022-09-04T14:35:52.958687Z",
"updated_at": "2022-09-04T14:35:52.958716Z",
"structure_string": "Ti24 Se12\n1.0\n3.459233 0.000000 0.000000\n0.000000 11.757221 0.000000\n0.000000 -0.000000 14.517035\nTi Se\n24 12\ndirect\n0.500000 0.357168 0.521037 Ti\n0.500000 0.685569 0.704603 Ti\n0.000000 0.907124 0.738714 Ti\n0.500000 0.407124 0.761287 Ti\n0.500000 0.314431 0.295397 Ti\n0.000000 0.142832 0.021036 Ti\n0.000000 0.112802 0.573660 Ti\n0.500000 0.592875 0.238713 Ti\n0.000000 0.414033 0.924625 Ti\n0.500000 0.028468 0.892199 Ti\n0.000000 0.528468 0.607801 Ti\n0.000000 0.857168 0.978964 Ti\n0.000000 0.585967 0.075375 Ti\n0.000000 0.814431 0.204603 Ti\n0.000000 0.092876 0.261287 Ti\n0.000000 0.185569 0.795397 Ti\n0.500000 0.387198 0.073660 Ti\n0.000000 0.471532 0.392199 Ti\n0.500000 0.642832 0.478964 Ti\n0.500000 0.612802 0.926340 Ti\n0.500000 0.971531 0.107801 Ti\n0.500000 0.914033 0.575375 Ti\n0.000000 0.887198 0.426340 Ti\n0.500000 0.085967 0.424625 Ti\n0.500000 0.811891 0.849470 Se\n0.500000 0.065824 0.705871 Se\n0.000000 0.245425 0.414180 Se\n0.000000 0.434176 0.205871 Se\n0.000000 0.688109 0.349470 Se\n0.000000 0.311891 0.650531 Se\n0.500000 0.934176 0.294129 Se\n0.000000 0.565824 0.794129 Se\n0.500000 0.188109 0.150530 Se\n0.000000 0.754575 0.585820 Se\n0.500000 0.745425 0.085820 Se\n0.500000 0.254575 0.914180 Se\n",
"nsites": 36,
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"elements": [
"Ti",
"Se"
],
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"density": 5.895843019728197,
"density_atomic": 0.06097335325071835,
"volume": 590.4218495573043,
"volume_molar": 9.876676349482306,
"formula_full": "Ti24 Se12",
"formula_reduced": "Ti2Se",
"formula_anonymous": "AB2",
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"spacegroup": 58
},
{
"id": "jvasp-29683",
"created_at": "2022-09-04T14:37:51.209007Z",
"updated_at": "2022-09-04T14:37:51.209024Z",
"structure_string": "Cd12 I24\n1.0\n4.287218 -0.000000 0.000000\n-2.143610 3.712840 0.000000\n0.000000 -0.000000 82.519090\nCd I\n12 24\ndirect\n0.333333 0.666667 0.687505 Cd\n0.333333 0.666667 0.520842 Cd\n0.333333 0.666667 0.437496 Cd\n0.333333 0.666667 0.937483 Cd\n0.333333 0.666667 0.854189 Cd\n0.333333 0.666667 0.104173 Cd\n0.333333 0.666667 0.187503 Cd\n0.333333 0.666667 0.604163 Cd\n0.333333 0.666667 0.270824 Cd\n0.666667 0.333333 0.770835 Cd\n0.666667 0.333333 0.020851 Cd\n0.333333 0.666667 0.354177 Cd\n0.000000 0.000000 0.916472 I\n0.666667 0.333333 0.541849 I\n0.000000 0.000000 0.749816 I\n0.666667 0.333333 0.291832 I\n0.000000 0.000000 0.333167 I\n0.666667 0.333333 0.958488 I\n0.000000 0.000000 0.083154 I\n0.000000 0.000000 0.499831 I\n0.333333 0.666667 0.041850 I\n0.000000 0.000000 0.833169 I\n0.666667 0.333333 0.875189 I\n0.666667 0.333333 0.125173 I\n0.666667 0.333333 0.625168 I\n0.000000 0.000000 0.666492 I\n0.000000 0.000000 0.583150 I\n0.000000 0.000000 0.249815 I\n0.666667 0.333333 0.375184 I\n0.000000 0.000000 0.416485 I\n0.666667 0.333333 0.458502 I\n0.333333 0.666667 0.791833 I\n0.666667 0.333333 0.708508 I\n0.000000 0.000000 0.166492 I\n0.666667 0.333333 0.208509 I\n0.000000 0.000000 0.999831 I\n",
"nsites": 36,
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"elements": [
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"I"
],
"chemical_system": "Cd-I",
"density": 5.555665620355671,
"density_atomic": 0.02740730097288252,
"volume": 1313.5186144604065,
"volume_molar": 21.9727610754465,
"formula_full": "Cd12 I24",
"formula_reduced": "CdI2",
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"spacegroup": 156
},
{
"id": "jvasp-91323",
"created_at": "2022-09-04T14:36:15.909851Z",
"updated_at": "2022-09-04T14:36:15.909882Z",
"structure_string": "Rb2 V6 Se4 O24\n1.0\n7.146013 -0.000001 0.000000\n-3.573005 6.188630 -0.000000\n0.000000 0.000000 11.395590\nRb V Se O\n2 6 4 24\ndirect\n0.666667 0.333333 0.031157 Rb\n0.333332 0.666667 0.531157 Rb\n0.789899 0.123623 0.709270 V\n0.666275 0.789900 0.209270 V\n0.876377 0.666276 0.709270 V\n0.210100 0.876378 0.209270 V\n0.123622 0.333724 0.209270 V\n0.333724 0.210101 0.709270 V\n0.666667 0.333333 0.477527 Se\n0.333332 0.666667 0.977527 Se\n0.000000 0.000000 0.435852 Se\n0.000000 0.000000 0.935852 Se\n0.119205 0.866056 0.368986 O\n0.880794 0.133944 0.868986 O\n0.746849 0.880794 0.368986 O\n0.133944 0.253150 0.368986 O\n0.866055 0.746850 0.868986 O\n0.253150 0.119206 0.868986 O\n0.748183 0.875513 0.676381 O\n0.216051 0.414764 0.043476 O\n0.872670 0.748184 0.176381 O\n0.875512 0.127330 0.176381 O\n0.124487 0.872671 0.676381 O\n0.127329 0.251816 0.676381 O\n0.251815 0.124487 0.176381 O\n0.540151 0.081113 0.735946 O\n0.585236 0.801287 0.043476 O\n0.459037 0.540151 0.235946 O\n0.918886 0.459037 0.735946 O\n0.540962 0.459849 0.735946 O\n0.459848 0.918887 0.235946 O\n0.198713 0.783949 0.043476 O\n0.414763 0.198714 0.543476 O\n0.783948 0.585236 0.543476 O\n0.081113 0.540963 0.235946 O\n0.801286 0.216051 0.543476 O\n",
"nsites": 36,
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"elements": [
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"Se",
"O"
],
"chemical_system": "O-Rb-Se-V",
"density": 3.8762589167660506,
"density_atomic": 0.07143439981847668,
"volume": 503.95887823626,
"volume_molar": 8.430309172195718,
"formula_full": "Rb2 V6 Se4 O24",
"formula_reduced": "RbV3(SeO6)2",
"formula_anonymous": "AB2C3D12",
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"spacegroup": 173
},
{
"id": "jvasp-60632",
"created_at": "2022-09-04T14:36:10.157532Z",
"updated_at": "2022-09-04T14:36:10.157552Z",
"structure_string": "Mg6 Si4 H8 O18\n1.0\n2.677200 -4.637047 -0.000000\n2.677200 4.637047 -0.000000\n-0.000000 0.000000 14.560101\nMg Si H O\n6 4 8 18\ndirect\n0.331255 -0.000000 0.223115 Mg\n0.331255 0.331255 0.723115 Mg\n-0.000000 0.668745 0.723115 Mg\n-0.000000 0.331255 0.223115 Mg\n0.668745 -0.000000 0.723115 Mg\n0.668745 0.668745 0.223115 Mg\n0.333333 0.666667 0.030718 Si\n0.666667 0.333333 0.530718 Si\n0.333333 0.666667 0.530718 Si\n0.666667 0.333333 0.030718 Si\n0.651744 0.651744 0.856805 H\n-0.000000 0.348256 0.856805 H\n-0.000000 0.651744 0.356805 H\n0.651744 -0.000000 0.356805 H\n0.348256 -0.000000 0.856805 H\n0.000000 0.000000 0.078337 H\n0.000000 0.000000 0.578337 H\n0.348256 0.348256 0.356805 H\n-0.000000 0.665181 0.290055 O\n-0.000000 0.334819 0.790055 O\n0.665181 0.665181 0.790055 O\n0.665181 -0.000000 0.290055 O\n0.515912 -0.000000 0.488676 O\n0.515912 0.515912 0.988676 O\n-0.000000 0.484088 0.988676 O\n-0.000000 0.515912 0.488676 O\n0.484088 -0.000000 0.988676 O\n0.666667 0.333333 0.141254 O\n0.333333 0.666667 0.641254 O\n0.666667 0.333333 0.641254 O\n0.333333 0.666667 0.141254 O\n0.000000 0.000000 0.145061 O\n0.000000 0.000000 0.645061 O\n0.334819 0.334819 0.290055 O\n0.484088 0.484088 0.488676 O\n0.334819 -0.000000 0.790055 O\n",
"nsites": 36,
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"elements": [
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"H",
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],
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"density": 2.545764890604976,
"density_atomic": 0.09958313708236255,
"volume": 361.50698858005813,
"volume_molar": 6.047349919313396,
"formula_full": "Mg6 Si4 H8 O18",
"formula_reduced": "Mg3Si2H4O9",
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},
{
"id": "jvasp-97661",
"created_at": "2022-09-04T14:35:52.578760Z",
"updated_at": "2022-09-04T14:35:52.578779Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n8.070152 0.000000 0.487734\n0.000000 10.477005 0.000000\n1.570408 0.000000 6.140222\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.275278 0.838133 0.512039 Si\n0.724722 0.338133 0.987960 Si\n0.724722 0.161867 0.487960 Si\n0.275278 0.661867 0.012039 Si\n0.898857 0.936017 0.598825 B\n0.101144 0.436017 0.901174 B\n0.101143 0.063984 0.401174 B\n0.898857 0.563984 0.098825 B\n0.105691 0.503077 0.225302 H\n0.894309 0.003076 0.274698 H\n0.105691 -0.003076 0.725301 H\n0.894309 0.496924 0.774697 H\n0.440032 0.637147 0.224083 C\n0.313240 0.726150 0.271912 C\n0.686760 0.226149 0.228087 C\n0.686760 0.273851 0.728087 C\n0.313240 -0.226149 0.771912 C\n0.559968 0.137146 0.275917 C\n0.559968 0.362854 0.775916 C\n0.440032 -0.137146 0.724082 C\n0.457909 0.554517 0.037802 C\n0.542091 0.054517 0.462197 C\n0.542091 0.445483 0.962197 C\n0.457910 -0.054517 0.537802 C\n0.902711 0.045345 0.418039 N\n0.097289 0.545345 0.081961 N\n0.097289 -0.045345 0.581960 N\n0.902711 0.454656 0.918038 N\n0.148256 0.219630 0.488932 Cl\n0.756076 0.988058 0.871540 Cl\n0.243924 0.488057 0.628459 Cl\n0.243924 0.011943 0.128459 Cl\n0.756076 0.511943 0.371540 Cl\n-0.148256 0.780370 0.511068 Cl\n0.148256 0.280370 0.988932 Cl\n-0.148256 0.719630 0.011068 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 2.090213003890476,
"density_atomic": 0.07043117666545877,
"volume": 511.13727903477314,
"volume_molar": 8.550390672307781,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
"formula_reduced": "SiBHC3NCl2",
"formula_anonymous": "ABCDE2F3",
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},
{
"id": "jvasp-88682",
"created_at": "2022-09-04T14:36:12.663097Z",
"updated_at": "2022-09-04T14:36:12.663128Z",
"structure_string": "Rb12 Na4 Pb4 O16\n1.0\n6.665532 0.000000 0.000000\n0.000000 10.246613 -4.115775\n0.000000 0.026834 11.172194\nRb Na Pb O\n12 4 4 16\ndirect\n0.620561 0.316966 0.892779 Rb\n0.679934 0.970254 0.330194 Rb\n0.179934 0.029745 0.169805 Rb\n0.879439 0.316966 0.392780 Rb\n0.887135 0.540765 0.185585 Rb\n0.112865 0.459234 0.814414 Rb\n0.820066 0.970254 0.830193 Rb\n0.612865 0.540765 0.685585 Rb\n0.120561 0.683033 0.607219 Rb\n0.379439 0.683033 0.107220 Rb\n0.320066 0.029745 0.669805 Rb\n0.387135 0.459234 0.314414 Rb\n0.619816 0.125378 0.109550 Na\n0.880184 0.125378 0.609549 Na\n0.119816 0.874622 0.390450 Na\n0.380184 0.874622 0.890449 Na\n0.853715 0.758947 0.009163 Pb\n0.146285 0.241052 0.990836 Pb\n0.353715 0.241052 0.490837 Pb\n0.646285 0.758947 0.509162 Pb\n0.991823 0.793857 0.188838 O\n0.617670 0.896823 0.049478 O\n0.075206 0.773823 0.880642 O\n0.508177 0.793857 0.688838 O\n0.424793 0.773823 0.380641 O\n0.882330 0.896822 0.549478 O\n0.382330 0.103177 0.950521 O\n0.735810 0.568535 0.942311 O\n0.924793 0.226176 0.119357 O\n0.575206 0.226176 0.619357 O\n0.008177 0.206142 0.811161 O\n0.117670 0.103177 0.450521 O\n0.235810 0.431465 0.557688 O\n0.264189 0.431465 0.057688 O\n0.764189 0.568535 0.442311 O\n0.491823 0.206142 0.311161 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Na",
"Pb",
"O"
],
"chemical_system": "Na-O-Pb-Rb",
"density": 4.788126414489898,
"density_atomic": 0.047133543780916276,
"volume": 763.787254515242,
"volume_molar": 12.776762103846481,
"formula_full": "Rb12 Na4 Pb4 O16",
"formula_reduced": "Rb3NaPbO4",
"formula_anonymous": "ABC3D4",
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"spacegroup": 14
},
{
"id": "jvasp-23042",
"created_at": "2022-09-04T14:38:29.495159Z",
"updated_at": "2022-09-04T14:38:29.495178Z",
"structure_string": "Sr8 Ge8 Se20\n1.0\n0.000000 8.515168 0.008968\n12.382041 0.000000 0.000000\n0.000000 -7.891758 -9.218759\nSr Ge Se\n8 8 20\ndirect\n0.538458 0.196664 0.479445 Sr\n0.461542 0.696664 0.020555 Sr\n0.461542 0.803336 0.520555 Sr\n0.538458 0.303336 0.979445 Sr\n0.012918 0.336613 0.469363 Sr\n0.987082 0.836613 0.030637 Sr\n0.987082 0.663387 0.530637 Sr\n0.012918 0.163387 0.969363 Sr\n0.157358 0.049666 0.667208 Ge\n0.842642 0.549666 0.832792 Ge\n0.842642 0.950334 0.332792 Ge\n0.157358 0.450334 0.167208 Ge\n0.515021 0.520368 0.313451 Ge\n0.484979 0.020368 0.186549 Ge\n0.515021 0.979632 0.813451 Ge\n0.484979 0.479632 0.686549 Ge\n0.250318 0.558162 0.454206 Se\n0.478398 0.714788 0.291482 Se\n0.521602 0.214788 0.208518 Se\n0.318380 0.992764 0.284549 Se\n0.681620 0.492764 0.215451 Se\n0.681620 0.007236 0.715451 Se\n0.318380 0.507236 0.784549 Se\n0.749682 0.058162 0.045794 Se\n0.250318 0.941837 0.954206 Se\n0.896208 0.909386 0.557014 Se\n0.937647 0.792668 0.277269 Se\n0.937646 0.707332 0.777269 Se\n0.062353 0.292668 0.222731 Se\n0.062353 0.207332 0.722731 Se\n0.103792 0.090614 0.442986 Se\n0.896208 0.590614 0.057014 Se\n0.478397 0.785212 0.791482 Se\n0.103792 0.409386 0.942986 Se\n0.749682 0.441838 0.545794 Se\n0.521602 0.285212 0.708518 Se\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ge-Se-Sr",
"density": 4.892640024798266,
"density_atomic": 0.037071171272681475,
"volume": 971.1050059680515,
"volume_molar": 16.244808440778463,
"formula_full": "Sr8 Ge8 Se20",
"formula_reduced": "Sr2Ge2Se5",
"formula_anonymous": "A2B2C5",
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"spacegroup": 14
},
{
"id": "jvasp-20968",
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