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{
"id": "jvasp-51060",
"created_at": "2022-09-04T14:38:18.366999Z",
"updated_at": "2022-09-04T14:38:18.367010Z",
"structure_string": "Sr2 Al4 Cl16\n1.0\n0.000000 6.663361 -0.141576\n6.981003 0.000000 0.000000\n0.000000 -0.664589 -12.907783\nSr Al Cl\n2 4 16\ndirect\n0.500000 0.171032 0.750000 Sr\n0.500000 0.828968 0.250000 Sr\n0.683095 0.256559 0.413491 Al\n0.683095 0.743441 0.913491 Al\n0.316905 0.743441 0.586509 Al\n0.316905 0.256559 0.086509 Al\n0.146045 0.008489 0.132572 Cl\n0.735706 0.670680 0.074535 Cl\n0.853954 0.991511 0.867428 Cl\n0.624890 0.829044 0.617283 Cl\n0.230848 0.506324 0.173290 Cl\n0.375110 0.170956 0.382717 Cl\n0.769151 0.493675 0.826710 Cl\n0.230848 0.493675 0.673290 Cl\n0.264294 0.329319 0.925465 Cl\n0.146045 0.991511 0.632572 Cl\n0.624890 0.170956 0.117283 Cl\n0.375110 0.829044 0.882717 Cl\n0.735706 0.329319 0.574535 Cl\n0.769152 0.506324 0.326710 Cl\n0.264294 0.670680 0.425465 Cl\n0.853954 0.008489 0.367428 Cl\n",
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{
"id": "jvasp-99319",
"created_at": "2022-09-04T14:36:33.179711Z",
"updated_at": "2022-09-04T14:36:33.179727Z",
"structure_string": "Ba4 Mg4 P8 O28\n1.0\n5.524589 0.000000 -0.134991\n0.000000 8.610378 0.000000\n-0.019593 0.000000 12.631414\nBa Mg P O\n4 4 8 28\ndirect\n0.739785 0.367786 0.793017 Ba\n0.239785 0.132214 0.293017 Ba\n0.760216 0.867786 0.706983 Ba\n0.260216 0.632214 0.206983 Ba\n0.208568 0.660250 0.876430 Mg\n0.791433 0.339750 0.123570 Mg\n0.708568 0.839750 0.376430 Mg\n0.291433 0.160250 0.623570 Mg\n0.714010 0.685384 0.015414 P\n0.265549 0.556962 0.664332 P\n0.285991 0.314616 0.984586 P\n0.765548 0.943039 0.164332 P\n0.734452 0.443039 0.335667 P\n0.234452 0.056961 0.835667 P\n0.214010 0.814616 0.515414 P\n0.785991 0.185384 0.484586 P\n0.556017 0.368375 0.253828 O\n0.705741 0.079965 0.392430 O\n0.794260 0.579965 0.107570 O\n0.294260 0.920035 0.607570 O\n0.205741 0.420035 0.892430 O\n0.943984 0.868376 0.246172 O\n0.509619 0.908969 0.201520 O\n0.800100 0.860184 0.050539 O\n0.990382 0.408969 0.298480 O\n0.490382 0.091031 0.798480 O\n0.009619 0.591031 0.701519 O\n0.061851 0.185256 0.498582 O\n0.438150 0.685256 0.001417 O\n0.938150 0.814744 0.501417 O\n0.561851 0.314744 0.998582 O\n0.828332 0.112413 0.149535 O\n0.443984 0.631625 0.746172 O\n0.671669 0.612413 0.350465 O\n0.328332 0.387587 0.649535 O\n0.654043 0.155730 0.587165 O\n0.845958 0.655731 0.912835 O\n0.345958 0.844270 0.412835 O\n0.154042 0.344270 0.087165 O\n0.300100 0.639817 0.550539 O\n0.199901 0.139817 0.949461 O\n0.699901 0.360184 0.449461 O\n0.171669 0.887587 0.850464 O\n0.056017 0.131625 0.753828 O\n",
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"density_atomic": 0.07323100184094607,
"volume": 600.8384276315885,
"volume_molar": 8.223485420942044,
"formula_full": "Ba4 Mg4 P8 O28",
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"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-112539",
"created_at": "2022-09-04T14:38:41.984425Z",
"updated_at": "2022-09-04T14:38:41.984458Z",
"structure_string": "Ba6 Sm2 In2 S12\n1.0\n8.437971 0.008086 -0.370574\n-0.387560 8.429069 -0.370574\n0.007715 0.008086 8.446101\nBa Sm In S\n6 2 2 12\ndirect\n0.868224 0.631777 0.250001 Ba\n0.250000 0.868224 0.631777 Ba\n0.631777 0.250001 0.868224 Ba\n0.750000 0.131777 0.368224 Ba\n0.368224 0.750000 0.131777 Ba\n0.131777 0.368224 0.750000 Ba\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750001 Sm\n0.500000 0.500001 0.500000 In\n0.000000 0.000000 0.000000 In\n0.087840 0.958814 0.301919 S\n0.458815 0.587841 0.801919 S\n0.587840 0.801919 0.458815 S\n0.801919 0.458815 0.587841 S\n0.041186 0.698082 0.912160 S\n0.198081 0.541186 0.412160 S\n0.912160 0.041187 0.698082 S\n0.541186 0.412160 0.198082 S\n0.412160 0.198082 0.541186 S\n0.301919 0.087841 0.958814 S\n0.698081 0.912161 0.041187 S\n0.958814 0.301919 0.087841 S\n",
"nsites": 22,
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"elements": [
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"density": 4.806662056437674,
"density_atomic": 0.036617873230357575,
"volume": 600.7995019700156,
"volume_molar": 16.445905315460596,
"formula_full": "Ba6 Sm2 In2 S12",
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"formula_anonymous": "ABC3D6",
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{
"id": "jvasp-57168",
"created_at": "2022-09-04T14:37:35.420098Z",
"updated_at": "2022-09-04T14:37:35.420120Z",
"structure_string": "Na12 Fe4 S12\n1.0\n0.000000 7.060901 0.029874\n6.832835 0.000000 0.000000\n0.000000 -6.816556 -12.476663\nNa Fe S\n12 4 12\ndirect\n0.043622 0.520028 0.384407 Na\n0.043622 0.979971 0.884406 Na\n0.956377 0.479971 0.615594 Na\n0.493751 0.491869 0.219727 Na\n0.125837 0.017651 0.408224 Na\n0.956378 0.020029 0.115594 Na\n0.506249 0.991869 0.280273 Na\n0.874163 0.517651 0.091777 Na\n0.493751 0.008131 0.719727 Na\n0.125837 0.482349 0.908223 Na\n0.506248 0.508130 0.780273 Na\n0.874163 0.982348 0.591777 Na\n0.499326 0.875621 0.075800 Fe\n0.500674 0.124378 0.924200 Fe\n0.500674 0.375621 0.424200 Fe\n0.499325 0.624378 0.575800 Fe\n0.202473 0.756674 0.073660 S\n0.202793 0.217782 0.775298 S\n0.508267 0.791981 0.925045 S\n0.797206 0.717782 0.724702 S\n0.508267 0.708018 0.425045 S\n0.491733 0.208019 0.074955 S\n0.797526 0.243326 0.926341 S\n0.797206 0.782217 0.224702 S\n0.491732 0.291981 0.574955 S\n0.202793 0.282217 0.275298 S\n0.797527 0.256674 0.426341 S\n0.202473 0.743325 0.573659 S\n",
"nsites": 28,
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"volume": 600.5573038718742,
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"formula_full": "Na12 Fe4 S12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 14
},
{
"id": "jvasp-40209",
"created_at": "2022-09-04T14:38:31.846562Z",
"updated_at": "2022-09-04T14:38:31.846589Z",
"structure_string": "Ca6 Sn4 S14\n1.0\n0.000000 0.000000 6.957980\n1.852955 -6.681481 0.000000\n11.067631 6.667029 0.000000\nCa Sn S\n6 4 14\ndirect\n0.500000 -0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.834854 0.129136 Ca\n0.500000 0.165145 0.870864 Ca\n0.000000 0.294282 0.129136 Ca\n0.000000 0.705718 0.870864 Ca\n0.500000 0.615553 0.714406 Sn\n0.500000 0.384446 0.285594 Sn\n0.000000 0.098852 0.714406 Sn\n0.000000 0.901147 0.285594 Sn\n0.250000 0.380409 0.760819 S\n0.250000 0.619590 0.239181 S\n0.000000 0.881249 0.090634 S\n0.000000 0.118750 0.909366 S\n0.500000 0.209384 0.090634 S\n0.500000 0.790615 0.909365 S\n0.000000 -0.000000 0.500000 S\n0.750000 0.176020 0.352041 S\n0.250000 0.176020 0.352041 S\n0.250000 0.823979 0.647959 S\n0.750000 0.380409 0.760819 S\n0.500000 0.500000 0.500000 S\n0.750000 0.823979 0.647959 S\n0.750000 0.619590 0.239181 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.219437660177621,
"density_atomic": 0.03996758015629663,
"volume": 600.4866921176101,
"volume_molar": 15.067564101829294,
"formula_full": "Ca6 Sn4 S14",
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},
{
"id": "jvasp-97399",
"created_at": "2022-09-04T14:36:13.477099Z",
"updated_at": "2022-09-04T14:36:13.477130Z",
"structure_string": "Na2 Mo6 P6 O32\n1.0\n6.321393 0.050337 1.225051\n0.673977 7.384349 1.375802\n-0.012348 0.075095 12.881569\nNa Mo P O\n2 6 6 32\ndirect\n0.408679 0.692647 0.675112 Na\n0.591321 0.307353 0.324888 Na\n0.208029 0.214941 0.538236 Mo\n0.791970 0.785059 0.461764 Mo\n0.409678 0.746454 0.162015 Mo\n0.590321 0.253546 0.837985 Mo\n0.064965 0.206240 0.143777 Mo\n0.935035 0.793760 0.856223 Mo\n0.941929 0.515580 0.683935 P\n0.058071 0.484420 0.316065 P\n0.691646 0.148355 0.580320 P\n0.308353 0.851645 0.419680 P\n0.422677 0.837377 0.897876 P\n0.577322 0.162623 0.102124 P\n0.248771 0.806043 0.836369 O\n0.141599 0.977566 0.138516 O\n0.858400 0.022434 0.861484 O\n0.363439 0.235640 0.166134 O\n0.636560 0.764360 0.833866 O\n0.600068 0.576366 0.183154 O\n0.627090 0.173296 0.697532 O\n0.380710 0.728539 0.011903 O\n0.619290 0.271461 0.988097 O\n0.155002 0.610530 0.214122 O\n0.844997 0.389470 0.785877 O\n0.372910 0.826704 0.302468 O\n0.751228 0.193957 0.163630 O\n0.399931 0.423634 0.816845 O\n0.022046 0.673317 0.724651 O\n0.144684 0.417044 0.625162 O\n0.902693 0.683602 0.983156 O\n0.097306 0.316398 0.016843 O\n0.778255 0.586891 0.609778 O\n0.221744 0.413109 0.390222 O\n0.855316 0.582956 0.374838 O\n0.582168 0.958596 0.100194 O\n0.707047 0.942906 0.580466 O\n0.292952 0.057094 0.419534 O\n0.477377 0.745996 0.485653 O\n0.522623 0.254003 0.514346 O\n0.098380 0.772335 0.473327 O\n0.901620 0.227664 0.526673 O\n0.783695 0.969201 0.365408 O\n0.216305 0.030799 0.634591 O\n0.977953 0.326683 0.275349 O\n0.417831 0.041403 0.899806 O\n",
"nsites": 46,
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"elements": [
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"density_atomic": 0.07661734011880372,
"volume": 600.386282382968,
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"formula_full": "Na2 Mo6 P6 O32",
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"spacegroup": 2
},
{
"id": "jvasp-98767",
"created_at": "2022-09-04T14:36:18.868854Z",
"updated_at": "2022-09-04T14:36:18.868870Z",
"structure_string": "Ca12 Si6 H4 O26\n1.0\n6.780864 -0.004918 -0.899958\n-1.015486 6.862227 -0.100765\n-0.001768 -0.034938 12.905118\nCa Si H O\n12 6 4 26\ndirect\n0.684833 0.811687 0.125261 Ca\n0.809163 0.796964 0.513137 Ca\n0.434222 0.965121 0.676932 Ca\n0.108996 0.526492 0.709273 Ca\n0.921500 0.803754 0.898667 Ca\n0.078498 0.196246 0.101332 Ca\n0.190835 0.203036 0.486862 Ca\n0.891002 0.473508 0.290727 Ca\n0.404096 0.521862 0.295811 Ca\n0.565777 0.034879 0.323067 Ca\n0.595902 0.478138 0.704188 Ca\n0.315165 0.188313 0.874739 Ca\n0.715425 0.301097 0.509186 Si\n0.810839 0.283165 0.884205 Si\n0.189160 0.716835 0.115795 Si\n0.612352 0.288939 0.097913 Si\n0.387646 0.711061 0.902086 Si\n0.284574 0.698903 0.490814 Si\n0.199838 0.026311 0.271058 H\n0.061275 0.110621 0.675991 H\n0.800161 0.973689 0.728941 H\n0.938724 0.889379 0.324008 H\n0.846381 0.128680 0.486002 O\n0.235055 0.160425 0.299497 O\n0.255251 0.845535 0.822337 O\n0.185467 0.202329 0.684541 O\n0.521444 0.217111 0.566802 O\n0.013185 0.853011 0.089955 O\n0.478555 0.782889 0.433197 O\n0.986813 0.146989 0.910045 O\n0.112708 0.511391 0.169494 O\n0.748769 0.337681 0.000499 O\n0.611041 0.811872 0.948011 O\n0.163870 0.512320 0.417057 O\n0.836128 0.487680 0.582942 O\n0.386018 0.508875 0.834908 O\n0.383454 0.818176 0.196106 O\n0.251230 0.662319 0.999500 O\n0.613981 0.491125 0.165092 O\n0.640294 0.371793 0.390876 O\n0.764943 0.839575 0.700503 O\n0.616545 0.181824 0.803894 O\n0.359705 0.628207 0.609123 O\n0.887290 0.488609 0.830506 O\n0.153617 0.871320 0.513998 O\n0.744747 0.154465 0.177663 O\n0.814531 0.797671 0.315459 O\n0.388958 0.188128 0.051989 O\n",
"nsites": 48,
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"volume": 600.3675597654413,
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"formula_full": "Ca12 Si6 H4 O26",
"formula_reduced": "Ca6Si3H2O13",
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{
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"created_at": "2022-09-04T14:37:50.700579Z",
"updated_at": "2022-09-04T14:37:50.700595Z",
"structure_string": "Ta2 Te2 Cl18\n1.0\n6.069694 -0.000347 1.759662\n-0.620141 8.873640 2.563425\n-0.008578 0.106373 11.175673\nTa Te Cl\n2 2 18\ndirect\n0.416411 0.742786 0.703720 Ta\n0.583588 0.257213 0.296280 Ta\n0.131716 0.677911 0.168068 Te\n0.868283 0.322088 0.831932 Te\n0.099872 0.359775 0.619156 Cl\n0.900127 0.640225 0.380844 Cl\n0.120948 0.194528 0.937518 Cl\n0.879051 0.805471 0.062481 Cl\n0.231413 0.145238 0.391816 Cl\n0.768586 0.854762 0.608184 Cl\n0.515996 0.302691 0.083561 Cl\n0.484003 0.697309 0.916439 Cl\n0.052518 0.607659 0.829694 Cl\n0.313927 0.901854 0.165467 Cl\n0.745986 0.037899 0.277944 Cl\n0.254013 0.962101 0.722056 Cl\n0.452098 0.508339 0.294477 Cl\n0.547902 0.491660 0.705522 Cl\n0.659944 0.246000 0.488189 Cl\n0.340056 0.753999 0.511810 Cl\n0.947481 0.392341 0.170305 Cl\n0.686072 0.098146 0.834532 Cl\n",
"nsites": 22,
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],
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"volume": 600.2852581829604,
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"formula_full": "Ta2 Te2 Cl18",
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"spacegroup": 2
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{
"id": "jvasp-116984",
"created_at": "2022-09-04T14:38:47.680640Z",
"updated_at": "2022-09-04T14:38:47.680673Z",
"structure_string": "La10 Sb2 Pb6\n1.0\n9.926041 0.000000 0.000000\n-4.963020 8.596204 0.000000\n0.000000 0.000000 7.034899\nLa Sb Pb\n10 2 6\ndirect\n0.264565 -0.000000 0.250000 La\n0.333333 0.666666 0.500000 La\n0.666667 0.333333 -0.000000 La\n0.333333 0.666666 -0.000000 La\n0.264565 0.264565 0.750000 La\n0.666667 0.333333 0.500000 La\n-0.000000 0.735435 0.750000 La\n-0.000000 0.264565 0.250000 La\n0.735435 -0.000000 0.750000 La\n0.735435 0.735435 0.250000 La\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.388515 0.388515 0.250000 Pb\n0.611485 -0.000000 0.250000 Pb\n0.388515 -0.000000 0.750000 Pb\n-0.000000 0.611485 0.250000 Pb\n-0.000000 0.388515 0.750000 Pb\n0.611485 0.611485 0.750000 Pb\n",
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"volume": 600.2617150521326,
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{
"id": "jvasp-98876",
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{
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