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{
"id": "jvasp-10167",
"created_at": "2022-09-04T14:37:11.276702Z",
"updated_at": "2022-09-04T14:37:11.276726Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n3.259322 -0.019031 0.022848\n1.487240 7.372869 0.004684\n0.818789 1.433694 7.772560\nMg Ag O\n2 4 8\ndirect\n0.487693 0.198325 0.177089 Mg\n0.476917 0.834737 0.801023 Mg\n0.768672 0.558540 0.164075 Ag\n0.726589 0.202241 0.520941 Ag\n0.238011 0.830823 0.457173 Ag\n0.195935 0.474523 0.814038 Ag\n0.532397 0.633681 0.639033 O\n0.618889 0.789848 0.251093 O\n0.345723 0.243214 0.727023 O\n0.432208 0.399381 0.339081 O\n0.001141 0.702337 0.936364 O\n0.012096 0.082344 0.314573 O\n0.963462 0.330728 0.041749 O\n0.952511 0.950719 0.663540 O\n",
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{
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"updated_at": "2022-09-04T14:37:11.556305Z",
"structure_string": "Mn2 In4 S8\n1.0\n6.593461 -0.000000 3.806737\n2.197820 6.216374 3.806737\n-0.000000 -0.000000 7.613472\nMn In S\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Mn\n0.875000 0.874999 0.875001 Mn\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000001 In\n0.500000 0.500000 0.500000 In\n0.745532 0.745532 0.745533 S\n0.254468 0.254467 0.736596 S\n0.254468 0.736596 0.254468 S\n0.736596 0.254467 0.254468 S\n0.745532 0.263404 0.745533 S\n0.263404 0.745532 0.745533 S\n0.254468 0.254467 0.254468 S\n0.745532 0.745532 0.263405 S\n",
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"volume": 312.0565709470601,
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"formula_full": "Mn2 In4 S8",
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{
"id": "jvasp-54713",
"created_at": "2022-09-04T14:37:29.407128Z",
"updated_at": "2022-09-04T14:37:29.407164Z",
"structure_string": "Mo2 H4 O8\n1.0\n-3.856461 -0.052442 0.135605\n1.867629 5.411804 -0.311011\n-0.039734 -2.385314 -7.025105\nMo H O\n2 4 8\ndirect\n0.267336 0.094126 0.227882 Mo\n0.732663 0.905875 0.772119 Mo\n0.318351 0.626378 0.176900 H\n0.681648 0.373623 0.823101 H\n0.766495 0.521927 0.172901 H\n0.233504 0.478074 0.827100 H\n0.337136 0.197030 0.463609 O\n0.662863 0.802971 0.536392 O\n0.203694 0.935838 0.839281 O\n0.796305 0.064163 0.160720 O\n0.153339 0.731209 0.181895 O\n0.846660 0.268792 0.818107 O\n0.495652 0.406242 0.164531 O\n0.504347 0.593759 0.835470 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "H-Mo-O",
"density": 3.628939789972822,
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"volume": 148.21413199243835,
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"formula_full": "Mo2 H4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 2
},
{
"id": "jvasp-29793",
"created_at": "2022-09-04T14:37:12.042571Z",
"updated_at": "2022-09-04T14:37:12.042596Z",
"structure_string": "Al2 H6 O6\n1.0\n4.755389 0.079707 1.186641\n2.084778 4.343468 2.021993\n-0.294683 0.463509 5.243466\nAl H O\n2 6 6\ndirect\n0.657721 0.679140 0.000942 Al\n0.342279 0.320862 -0.000943 Al\n0.617678 0.176335 0.579422 H\n0.382323 0.823666 0.420578 H\n-0.053651 0.379125 0.689676 H\n0.053652 0.620876 0.310324 H\n0.131306 0.897982 0.771107 H\n0.868695 0.102020 0.228892 H\n0.640448 0.095107 0.788365 O\n0.359553 0.904895 0.211634 O\n-0.018931 0.491530 0.777035 O\n0.018931 0.508470 0.222964 O\n0.350326 0.732258 0.780653 O\n0.649675 0.267744 0.219346 O\n",
"nsites": 14,
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"elements": [
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"density": 2.4533424633346943,
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"volume": 105.59304974737373,
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"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 2
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{
"id": "jvasp-59903",
"created_at": "2022-09-04T14:37:17.753048Z",
"updated_at": "2022-09-04T14:37:17.753069Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n7.236290 -0.021433 -0.049386\n-3.544412 -6.431464 0.020542\n-3.562175 1.862870 -6.145669\nCa Mn S\n2 4 8\ndirect\n0.000019 0.000015 -0.000021 Ca\n0.500028 0.499977 0.500024 Ca\n-0.000055 0.499979 -0.000037 Mn\n0.500113 0.000021 0.000107 Mn\n0.499941 0.499955 -0.000019 Mn\n0.000099 0.500094 0.500022 Mn\n0.955185 0.698649 0.223021 S\n0.988553 0.270790 0.239794 S\n0.544664 0.276879 0.801334 S\n0.488527 0.739784 0.770773 S\n0.455219 0.723020 0.198652 S\n0.011485 0.729238 0.760203 S\n0.511495 0.260190 0.229257 S\n0.044684 0.301321 0.776889 S\n",
"nsites": 14,
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"density_atomic": 0.04866719612214964,
"volume": 287.66810327148175,
"volume_molar": 12.374127214736285,
"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-49888",
"created_at": "2022-09-04T14:37:17.406706Z",
"updated_at": "2022-09-04T14:37:17.406718Z",
"structure_string": "Lu2 Cu4 O8\n1.0\n2.572984 4.954470 0.094705\n-3.622635 5.028124 -0.040301\n3.590044 1.187767 4.909983\nLu Cu O\n2 4 8\ndirect\n0.250000 0.875000 0.625000 Lu\n0.749999 0.125000 0.375001 Lu\n0.000000 0.500000 0.000000 Cu\n0.499999 0.500000 0.000001 Cu\n0.000000 0.500000 0.500000 Cu\n0.499999 0.000001 0.000001 Cu\n0.100800 0.727647 0.370853 O\n0.600799 0.870853 0.227648 O\n0.199349 0.528310 0.671512 O\n0.699348 0.171513 0.028311 O\n0.300651 0.828488 0.971690 O\n0.800650 0.471691 0.328488 O\n0.399200 0.129148 0.772353 O\n0.899199 0.272354 0.629148 O\n",
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],
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"density": 8.162546764863869,
"density_atomic": 0.09399968178843403,
"volume": 148.93667439757863,
"volume_molar": 6.406554411060762,
"formula_full": "Lu2 Cu4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 88
},
{
"id": "jvasp-48622",
"created_at": "2022-09-04T14:37:06.895798Z",
"updated_at": "2022-09-04T14:37:06.895816Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n0.000000 5.029563 -0.023697\n5.402455 0.000000 0.000000\n0.000000 -4.975554 -6.266187\nLi Fe Si O\n2 2 2 8\ndirect\n0.240485 0.338834 0.756655 Li\n0.240484 0.661167 0.256655 Li\n0.991167 0.167898 0.008483 Fe\n0.991167 0.832103 0.508483 Fe\n0.737558 0.665810 0.759631 Si\n0.737558 0.334191 0.259631 Si\n0.026824 0.828647 0.973211 O\n0.876497 0.380732 0.785424 O\n0.385309 0.667859 0.733321 O\n0.652503 0.782298 0.540120 O\n0.026823 0.171354 0.473211 O\n0.876497 0.619269 0.285424 O\n0.385309 0.332142 0.233321 O\n0.652502 0.217702 0.040119 O\n",
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"formula_full": "Li2 Fe2 Si2 O8",
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{
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"created_at": "2022-09-04T14:37:17.409597Z",
"updated_at": "2022-09-04T14:37:17.409615Z",
"structure_string": "Y2 Co4 O8\n1.0\n5.311268 0.076896 3.047508\n1.800932 4.997212 3.047508\n0.107783 0.076896 6.122520\nY Co O\n2 4 8\ndirect\n0.621574 0.621575 0.621575 Y\n0.378425 0.378426 0.378426 Y\n-0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n-0.000000 0.000000 0.500000 Co\n0.192555 0.758694 0.758694 O\n0.241306 0.241307 0.807444 O\n0.241306 0.807444 0.241307 O\n0.233971 0.233972 0.233972 O\n0.758693 0.758694 0.192557 O\n0.807444 0.241307 0.241307 O\n0.758693 0.192557 0.758693 O\n0.766028 0.766029 0.766029 O\n",
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"volume": 159.21439744354927,
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"formula_full": "Y2 Co4 O8",
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{
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"created_at": "2022-09-04T14:37:18.171318Z",
"updated_at": "2022-09-04T14:37:18.171346Z",
"structure_string": "Ba2 Al1 Sn3 O8\n1.0\n4.255709 -0.000000 -0.000000\n0.000000 4.255709 -0.000000\n-0.000000 0.000000 11.221257\nBa Al Sn O\n2 1 3 8\ndirect\n0.500000 0.500000 0.820318 Ba\n0.500000 0.500000 0.179682 Ba\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.626018 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.373982 Sn\n0.500000 0.000000 0.627474 O\n0.000000 0.500000 0.627474 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.813495 O\n0.500000 0.000000 0.372526 O\n0.000000 0.500000 0.372526 O\n0.000000 0.000000 0.186505 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Ba2 Al1 Sn3 O8",
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{
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"created_at": "2022-09-04T14:37:17.332798Z",
"updated_at": "2022-09-04T14:37:17.332819Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n2.897036 0.000128 0.000034\n1.448202 6.598598 -0.592761\n1.448356 1.512338 8.421333\nCa Mn O\n2 4 8\ndirect\n0.626861 0.903912 0.842253 Ca\n0.377748 0.063733 0.180729 Ca\n0.376448 0.368075 0.878858 Mn\n0.862770 0.775155 0.499216 Mn\n0.141752 0.192751 0.523695 Mn\n0.628070 0.599599 0.144094 Mn\n0.213986 0.413225 0.158641 O\n0.540278 0.267953 0.651445 O\n0.464216 0.700053 0.371419 O\n0.790477 0.554451 0.864443 O\n0.948070 0.165960 0.937770 O\n0.249896 0.865891 0.634243 O\n0.056513 0.801713 0.085140 O\n0.754651 0.101917 0.388714 O\n",
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{
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"created_at": "2022-09-04T14:37:10.781225Z",
"updated_at": "2022-09-04T14:37:10.781246Z",
"structure_string": "Al2 V4 O8\n1.0\n5.084932 -0.000740 2.798657\n1.653873 4.808455 2.798657\n-0.001038 -0.000740 5.804224\nAl V O\n2 4 8\ndirect\n0.623597 0.623597 0.623599 Al\n0.376402 0.376402 0.376403 Al\n-0.000000 0.500000 0.000001 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n-0.000000 0.000000 0.500000 V\n0.252921 0.748269 0.748271 O\n0.251729 0.251730 0.747078 O\n0.251729 0.747077 0.251731 O\n0.248765 0.248765 0.248765 O\n0.748270 0.748269 0.252923 O\n0.747078 0.251730 0.251730 O\n0.748270 0.252922 0.748271 O\n0.751234 0.751234 0.751236 O\n",
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},
{
"id": "jvasp-50688",
"created_at": "2022-09-04T14:37:28.815511Z",
"updated_at": "2022-09-04T14:37:28.815533Z",
"structure_string": "Li5 Ag1 F8\n1.0\n2.934521 1.645184 -4.809118\n-2.934521 5.227696 -0.002265\n2.934521 -1.645184 4.809118\nLi Ag F\n5 1 8\ndirect\n0.138374 0.415124 0.276749 Li\n0.500000 -0.000000 -0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.861626 0.584877 0.723250 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Ag\n0.258129 0.756404 0.007266 F\n0.263342 0.790026 0.526684 F\n0.749138 0.756403 0.007265 F\n0.749138 0.756404 0.498274 F\n0.250863 0.243597 0.501725 F\n0.250863 0.243597 0.992734 F\n0.736658 0.209975 0.473316 F\n0.741871 0.243597 0.992734 F\n",
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}
]
}