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{
"id": "jvasp-29801",
"created_at": "2022-09-04T14:37:29.069549Z",
"updated_at": "2022-09-04T14:37:29.069579Z",
"structure_string": "Te2 H4 O8\n1.0\n5.284627 0.000000 -2.689460\n0.000000 4.914617 0.000000\n0.016334 0.000000 5.279042\nTe H O\n2 4 8\ndirect\n-0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.398089 0.259016 0.806912 H\n0.601910 0.759017 0.693087 H\n0.601911 0.740984 0.193087 H\n0.398089 0.240984 0.306912 H\n0.341284 0.362290 0.626205 O\n0.658715 0.862290 0.873794 O\n0.658716 0.637711 0.373795 O\n0.341284 0.137710 0.126205 O\n0.883606 0.182805 0.634526 O\n0.116393 0.682806 0.865473 O\n0.116393 0.817195 0.365473 O\n0.883607 0.317195 0.134527 O\n",
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{
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"structure_string": "Te8 H8 O24\n1.0\n12.006867 0.000000 -0.000009\n0.000000 8.116945 0.000000\n-0.000028 0.000000 4.789431\nTe H O\n8 8 24\ndirect\n0.607317 0.439722 0.979502 Te\n0.392838 0.560259 0.479501 Te\n0.892838 0.939740 0.479501 Te\n0.107317 0.060277 0.979502 Te\n0.890873 0.333140 0.855085 Te\n0.109283 0.666877 0.355087 Te\n0.609283 0.833122 0.355087 Te\n0.390872 0.166860 0.855085 Te\n0.197887 0.162229 0.417718 H\n0.802284 0.837749 0.917719 H\n0.697887 0.337771 0.417718 H\n0.302284 0.662250 0.917719 H\n0.625440 0.044740 0.992269 H\n0.125440 0.455259 0.992269 H\n0.874708 0.544752 0.492256 H\n0.374708 0.955247 0.492256 H\n0.473184 0.409501 0.224618 O\n0.308121 0.705803 0.721197 O\n0.692048 0.294202 0.221208 O\n0.047685 0.247179 0.780670 O\n0.952474 0.752845 0.280655 O\n0.452474 0.747154 0.280655 O\n0.547685 0.252821 0.780670 O\n0.973184 0.090499 0.224618 O\n0.026972 0.909523 0.724613 O\n0.526972 0.590476 0.724613 O\n0.831198 0.133887 0.676882 O\n0.230690 0.064302 0.726571 O\n0.668962 0.633879 0.176865 O\n0.331197 0.366113 0.676882 O\n0.428388 0.046765 0.514554 O\n0.571763 0.953219 0.014561 O\n0.071762 0.546780 0.014561 O\n0.928388 0.453234 0.514554 O\n0.808121 0.794197 0.721197 O\n0.769461 0.935700 0.226583 O\n0.269461 0.564299 0.226583 O\n0.730690 0.435698 0.726571 O\n0.168961 0.866120 0.176865 O\n0.192048 0.205798 0.221208 O\n",
"nsites": 40,
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"elements": [
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"H",
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],
"chemical_system": "H-O-Te",
"density": 5.026187188518651,
"density_atomic": 0.08569466142521458,
"volume": 466.77353448566754,
"volume_molar": 7.027439819288511,
"formula_full": "Te8 H8 O24",
"formula_reduced": "TeHO3",
"formula_anonymous": "ABC3",
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"spacegroup": 33
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{
"id": "jvasp-54754",
"created_at": "2022-09-04T14:38:33.691120Z",
"updated_at": "2022-09-04T14:38:33.691140Z",
"structure_string": "Te1 H6 O6\n1.0\n3.806852 4.437569 0.000000\n0.000000 4.437569 3.689214\n3.806852 0.000000 3.689214\nTe H O\n1 6 6\ndirect\n0.021162 0.978838 0.978837 Te\n0.144042 0.372613 0.855958 H\n0.225030 0.774970 0.434083 H\n0.544707 0.455294 0.228855 H\n0.771145 0.228856 0.455293 H\n0.627387 0.855959 0.372612 H\n0.565917 0.434084 0.774969 H\n0.272609 0.727391 0.727390 O\n0.228867 0.207937 0.771133 O\n0.269592 0.730408 0.244693 O\n0.740334 0.259667 0.259666 O\n0.792063 0.771134 0.207936 O\n0.755307 0.244694 0.730407 O\n",
"nsites": 13,
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"density_atomic": 0.10429617870346844,
"volume": 124.64502689941483,
"volume_molar": 5.77407613094048,
"formula_full": "Te1 H6 O6",
"formula_reduced": "Te(HO)6",
"formula_anonymous": "AB6C6",
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"spacegroup": 42
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{
"id": "jvasp-54758",
"created_at": "2022-09-04T14:37:27.659506Z",
"updated_at": "2022-09-04T14:37:27.659534Z",
"structure_string": "Te1 H6 O6\n1.0\n5.308369 -0.040243 0.111075\n-2.470238 4.939631 -0.125047\n-2.472600 -1.651010 4.319922\nTe H O\n1 6 6\ndirect\n0.012944 0.981009 0.026288 Te\n0.118747 0.421143 0.869119 H\n0.625539 0.167950 0.309500 H\n0.007944 0.737145 0.603675 H\n0.614669 0.540599 0.067189 H\n0.516813 0.927153 0.570383 H\n0.173538 0.419644 0.396902 H\n0.198970 0.288164 0.873678 O\n0.475605 0.149025 0.383933 O\n0.098263 0.746033 0.820494 O\n0.862741 0.704559 0.209926 O\n0.554037 0.784125 0.662816 O\n0.948736 0.237726 0.234024 O\n",
"nsites": 13,
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"elements": [
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"H",
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],
"chemical_system": "H-O-Te",
"density": 3.358395310401941,
"density_atomic": 0.11449087937200417,
"volume": 113.54616255291702,
"volume_molar": 5.259930566550056,
"formula_full": "Te1 H6 O6",
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"formula_anonymous": "AB6C6",
"energy_above_hull": 2.8375875974358973,
"spacegroup": 1
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{
"id": "jvasp-54762",
"created_at": "2022-09-04T14:36:46.461210Z",
"updated_at": "2022-09-04T14:36:46.461231Z",
"structure_string": "Te1 H6 O6\n1.0\n4.971981 -0.327414 0.936109\n-0.338707 4.975711 0.343912\n-1.417997 -2.036956 4.674368\nTe H O\n1 6 6\ndirect\n0.990178 0.990187 0.994252 Te\n0.403441 0.166511 -0.171882 H\n0.817344 0.756721 0.518531 H\n0.764008 0.428216 0.073462 H\n0.576918 0.813806 0.160359 H\n0.162955 0.223603 0.469981 H\n0.216357 0.552168 0.914978 H\n0.207826 0.175231 0.780655 O\n0.807751 0.697892 0.682656 O\n0.716527 0.225168 -0.040520 O\n0.772536 0.805135 0.207858 O\n0.172596 0.282447 0.305870 O\n0.263840 0.755202 0.028991 O\n",
"nsites": 13,
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"elements": [
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"density": 3.026096413828796,
"density_atomic": 0.10316249501976046,
"volume": 126.01478858678136,
"volume_molar": 5.837529190086453,
"formula_full": "Te1 H6 O6",
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"formula_anonymous": "AB6C6",
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"spacegroup": 2
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{
"id": "jvasp-112489",
"created_at": "2022-09-04T14:38:41.208495Z",
"updated_at": "2022-09-04T14:38:41.208513Z",
"structure_string": "Te12 Ir2 Cl6\n1.0\n8.560861 0.049799 -2.716356\n-3.725205 7.708026 -2.716356\n0.031041 0.049799 8.981423\nTe Ir Cl\n12 2 6\ndirect\n0.918016 0.174617 0.193621 Te\n0.325384 0.581984 0.306378 Te\n0.581984 0.306379 0.325383 Te\n0.825384 0.806379 0.081984 Te\n0.806379 0.081984 0.825383 Te\n0.081985 0.825384 0.806378 Te\n0.306379 0.325384 0.581984 Te\n0.418016 0.693622 0.674616 Te\n0.693622 0.674617 0.418015 Te\n0.174616 0.193621 0.918016 Te\n0.193622 0.918016 0.174616 Te\n0.674617 0.418016 0.693621 Te\n0.250000 0.250000 0.250000 Ir\n0.750001 0.750001 0.749999 Ir\n0.479436 0.750000 0.020565 Cl\n0.979435 0.520565 0.249999 Cl\n0.250001 0.979436 0.520565 Cl\n0.520565 0.250000 0.979434 Cl\n0.750000 0.020565 0.479434 Cl\n0.020565 0.479435 0.750000 Cl\n",
"nsites": 20,
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"elements": [
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"Ir",
"Cl"
],
"chemical_system": "Cl-Ir-Te",
"density": 5.923583541713803,
"density_atomic": 0.03352138547021129,
"volume": 596.6340507546432,
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"formula_full": "Te12 Ir2 Cl6",
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{
"id": "jvasp-87992",
"created_at": "2022-09-04T14:36:15.062624Z",
"updated_at": "2022-09-04T14:36:15.062644Z",
"structure_string": "Te8 Mo2 Br2\n1.0\n6.710467 0.002891 -1.538013\n-2.309138 6.919442 -3.073602\n0.005085 0.053701 7.990969\nTe Mo Br\n8 2 2\ndirect\n0.879591 0.668248 0.827251 Te\n0.037598 0.888372 0.232578 Te\n0.962403 0.111627 0.767423 Te\n0.538008 0.238349 0.931986 Te\n0.611295 0.144826 0.311082 Te\n0.388706 0.855174 0.688918 Te\n0.120409 0.331751 0.172750 Te\n0.461993 0.761651 0.068015 Te\n0.781610 0.999804 0.001499 Mo\n0.218391 0.000195 0.998501 Mo\n0.743716 0.598435 0.415631 Br\n0.256284 0.401565 0.584370 Br\n",
"nsites": 12,
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"elements": [
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"Mo",
"Br"
],
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"density": 6.119164472013755,
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"volume": 372.4478975623418,
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{
"id": "jvasp-118564",
"created_at": "2022-09-04T14:38:45.461294Z",
"updated_at": "2022-09-04T14:38:45.461311Z",
"structure_string": "Te1 Mo1 I1\n1.0\n3.072268 -0.000000 -0.000000\n-0.000000 3.072268 0.000000\n-0.000000 0.000000 9.370237\nTe Mo I\n1 1 1\ndirect\n0.000000 0.000000 -0.024012 Te\n0.000000 0.000000 0.687061 Mo\n0.000000 0.000000 0.397676 I\n",
"nsites": 3,
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"elements": [
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"density": 6.579600703454548,
"density_atomic": 0.03391973763588674,
"volume": 88.44408032289822,
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"formula_full": "Te1 Mo1 I1",
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"spacegroup": 99
},
{
"id": "jvasp-28709",
"created_at": "2022-09-04T14:35:42.662781Z",
"updated_at": "2022-09-04T14:35:42.662801Z",
"structure_string": "Te4 Mo4 S4\n1.0\n3.369107 -0.000002 0.000007\n-1.684556 2.917735 -0.000040\n0.000076 -0.000429 35.701786\nTe Mo S\n4 4 4\ndirect\n0.333337 0.666680 0.335140 Te\n0.333361 0.666727 0.709632 Te\n0.333351 0.666698 0.229040 Te\n0.333339 0.666670 0.603665 Te\n0.333314 0.666630 0.094751 Mo\n0.333324 0.666646 0.469383 Mo\n0.666679 0.333355 0.282094 Mo\n0.666685 0.333365 0.656722 Mo\n0.666637 0.333269 0.052444 S\n0.666653 0.333300 0.427055 S\n0.666660 0.333326 0.137118 S\n0.666663 0.333327 0.511705 S\n",
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"density": 4.8375781183461415,
"density_atomic": 0.0341924958935592,
"volume": 350.95419876208643,
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"formula_full": "Te4 Mo4 S4",
"formula_reduced": "TeMoS",
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"spacegroup": 156
},
{
"id": "jvasp-33960",
"created_at": "2022-09-04T14:38:29.565134Z",
"updated_at": "2022-09-04T14:38:29.565155Z",
"structure_string": "Te4 Mo4 S4\n1.0\n-3.343985 0.211242 13.947336\n-1.831161 -2.806062 -13.947374\n3.343865 -0.210918 13.947396\nTe Mo S\n4 4 4\ndirect\n0.194555 0.386386 0.808164 Te\n0.810643 0.615877 0.194765 Te\n0.328228 0.386399 0.941837 Te\n0.171106 0.615868 0.555232 Te\n0.908446 0.283317 0.625127 Mo\n0.076601 0.701603 0.375002 Mo\n0.408189 0.283317 0.124874 Mo\n0.607049 0.732048 0.874999 Mo\n0.689449 0.616441 0.073003 S\n0.701057 0.381140 0.319915 S\n0.293446 0.616455 0.677001 S\n0.811231 0.381151 0.430085 S\n",
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"density": 6.230097894445376,
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"volume": 272.5107022775463,
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{
"id": "jvasp-28423",
"created_at": "2022-09-04T14:36:59.605922Z",
"updated_at": "2022-09-04T14:36:59.605949Z",
"structure_string": "Te2 Mo2 S2\n1.0\n3.367567 0.000000 0.000000\n-1.683783 2.916399 -0.000071\n0.000000 -0.000563 22.089879\nTe Mo S\n2 2 2\ndirect\n0.333381 0.666761 0.537788 Te\n0.333348 0.666696 0.366455 Te\n0.333304 0.666606 0.149674 Mo\n0.666698 0.333395 0.452247 Mo\n0.666625 0.333247 0.081285 S\n0.666651 0.333299 0.218156 S\n",
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"spacegroup": 156
},
{
"id": "jvasp-33918",
"created_at": "2022-09-04T14:37:29.737230Z",
"updated_at": "2022-09-04T14:37:29.737250Z",
"structure_string": "Te7 Mo6 S5\n1.0\n-1.874302 -2.849931 -0.000011\n6.390096 -6.244171 0.167615\n-1.261188 2.870740 13.971628\nTe Mo S\n7 6 5\ndirect\n0.466773 0.173886 0.107464 Te\n0.915761 0.560035 0.391563 Te\n0.516615 0.844011 0.877225 Te\n0.232861 0.914506 0.380250 Te\n0.148496 0.819858 0.116877 Te\n0.427398 0.762011 0.616798 Te\n0.197819 0.491727 0.887332 Te\n0.308337 0.639298 0.256000 Mo\n0.700481 0.347448 0.748384 Mo\n0.629400 0.985429 0.244273 Mo\n0.035461 0.678599 0.749479 Mo\n0.968157 0.311664 0.248012 Mo\n0.354092 0.035111 0.743265 Mo\n0.107311 0.430284 0.644883 S\n0.560787 0.228763 0.350363 S\n0.846815 0.159561 0.853175 S\n0.820545 0.509065 0.150168 S\n0.762876 0.108747 0.634489 S\n",
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"elements": [
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],
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"density": 6.449423866377895,
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"volume": 419.4626038677043,
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"formula_full": "Te7 Mo6 S5",
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"spacegroup": 8
}
]
}