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{
"id": "jvasp-43562",
"created_at": "2022-09-04T14:35:57.839783Z",
"updated_at": "2022-09-04T14:35:57.839804Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n5.067367 0.000000 0.119139\n-2.533683 4.231604 -0.059570\n-1.473171 0.000000 9.449930\nLi Fe O F\n8 4 8 4\ndirect\n0.183957 0.865372 0.503002 Li\n0.000000 0.500000 -0.000000 Li\n0.074132 0.148264 0.250000 Li\n0.681417 0.865372 -0.003002 Li\n0.500001 0.500000 0.500000 Li\n0.318584 0.134627 0.003002 Li\n0.925869 0.851735 0.750000 Li\n0.816044 0.134627 0.496998 Li\n0.574782 0.149563 0.750000 Fe\n0.750969 0.501934 0.250000 Fe\n0.249032 0.498065 0.750000 Fe\n0.425219 0.850436 0.250000 Fe\n0.054732 0.813361 0.141441 O\n0.304826 0.829161 0.863552 O\n0.524338 0.829161 0.636448 O\n0.241371 0.186638 0.641441 O\n0.758630 0.813361 0.358559 O\n0.475663 0.170839 0.363552 O\n0.695175 0.170839 0.136448 O\n0.945269 0.186638 0.858559 O\n0.355656 0.503387 0.115877 F\n0.147731 0.503387 0.384123 F\n0.644345 0.496612 0.884123 F\n0.852270 0.496612 0.615877 F\n",
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{
"id": "jvasp-88949",
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"structure_string": "Ba3 Ca1 Ir2 O9\n1.0\n5.874755 0.000000 -0.000000\n-2.937377 5.087686 0.000000\n0.000000 0.000000 7.211911\nBa Ca Ir O\n3 1 2 9\ndirect\n0.333333 0.666667 0.664016 Ba\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333333 0.335984 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.157781 Ir\n0.666666 0.333333 0.842219 Ir\n0.821722 0.178277 0.684878 O\n0.821722 0.643446 0.684878 O\n0.356554 0.178277 0.684878 O\n0.643445 0.821724 0.315122 O\n0.178277 0.356554 0.315122 O\n0.178277 0.821724 0.315122 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 15,
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"elements": [
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"density_atomic": 0.06958743699017303,
"volume": 215.5561499142189,
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"formula_full": "Ba3 Ca1 Ir2 O9",
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"formula_anonymous": "AB2C3D9",
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{
"id": "jvasp-48879",
"created_at": "2022-09-04T14:35:52.224430Z",
"updated_at": "2022-09-04T14:35:52.224452Z",
"structure_string": "Li1 V1 Te3 O12\n1.0\n4.966346 -0.001572 0.000982\n-0.004918 5.299546 -0.024328\n-0.006267 -0.499465 7.282438\nLi V Te O\n1 1 3 12\ndirect\n0.501089 0.933752 0.795818 Li\n0.002835 0.004755 0.019924 V\n0.505156 0.495972 0.998552 Te\n0.007049 0.003209 0.504397 Te\n0.498734 0.499096 0.492991 Te\n0.690061 0.188255 0.933897 O\n0.818969 0.322566 0.568647 O\n0.184961 0.307619 0.057511 O\n0.646261 0.509348 0.248536 O\n0.361931 0.515977 0.744354 O\n0.178609 0.681787 0.420243 O\n0.877852 0.005537 0.248507 O\n0.298641 0.814198 0.048825 O\n0.134292 0.004972 0.746601 O\n0.324185 0.181459 0.420124 O\n0.794485 0.714616 0.932170 O\n0.674886 0.824483 0.565103 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.0887224021325989,
"volume": 191.6088788330243,
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"formula_full": "Li1 V1 Te3 O12",
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{
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"created_at": "2022-09-04T14:35:59.933448Z",
"updated_at": "2022-09-04T14:35:59.933467Z",
"structure_string": "Mn4 H24 O12 F12\n1.0\n8.358652 0.000000 -1.462411\n0.000000 9.347799 0.000000\n0.043594 0.000000 6.361139\nMn H O F\n4 24 12 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.328798 0.075917 0.544338 H\n0.171202 0.575917 0.455662 H\n0.828798 0.424083 0.544338 H\n0.262498 0.046063 0.296030 H\n0.237501 0.546063 0.703970 H\n0.737501 0.953938 0.703970 H\n0.762498 0.453937 0.296030 H\n0.015027 0.220205 0.759673 H\n0.484972 0.720205 0.240327 H\n0.984972 0.779795 0.240327 H\n0.515027 0.279795 0.759673 H\n0.671201 0.924083 0.455662 H\n0.368959 0.595831 0.124386 H\n0.038434 0.255549 0.242498 H\n0.461565 0.755549 0.757502 H\n0.538434 0.244451 0.242498 H\n0.214064 0.318181 0.240823 H\n0.961565 0.744451 0.757502 H\n0.785935 0.681819 0.759177 H\n0.714064 0.181819 0.240823 H\n0.631041 0.404169 0.875615 H\n0.868958 0.904169 0.124386 H\n0.285935 0.818181 0.759177 H\n0.131041 0.095831 0.875614 H\n0.467138 0.614565 0.230647 O\n0.231245 0.063100 0.436605 O\n0.268754 0.563100 0.563395 O\n0.768754 0.936900 0.563395 O\n0.731245 0.436900 0.436605 O\n0.032862 0.114565 0.769353 O\n0.967138 0.885435 0.230647 O\n0.603914 0.185354 0.161156 O\n0.896085 0.685354 0.838844 O\n0.396086 0.814646 0.838844 O\n0.103914 0.314646 0.161156 O\n0.532862 0.385435 0.769353 O\n0.091010 0.843001 0.650853 F\n0.408990 0.343001 0.349147 F\n0.520781 0.893835 0.257909 F\n0.979218 0.393835 0.742091 F\n0.479218 0.106165 0.742091 F\n0.295820 0.056459 0.037721 F\n0.204180 0.556459 0.962279 F\n0.704179 0.943541 0.962279 F\n0.795820 0.443541 0.037721 F\n0.591010 0.656999 0.650853 F\n0.020781 0.606165 0.257909 F\n0.908990 0.156999 0.349147 F\n",
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"density_atomic": 0.10449666590592653,
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"formula_full": "Mn4 H24 O12 F12",
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},
{
"id": "jvasp-86813",
"created_at": "2022-09-04T14:35:59.870654Z",
"updated_at": "2022-09-04T14:35:59.870681Z",
"structure_string": "Mn2 Bi2 Se4 I2\n1.0\n4.125840 -0.000000 0.000000\n-2.062919 6.708082 -0.147643\n0.000000 -0.053639 10.048345\nMn Bi Se I\n2 2 4 2\ndirect\n0.500000 0.000000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.787098 0.574196 0.192693 Bi\n0.212902 0.425803 0.807308 Bi\n0.569474 0.138947 0.755880 Se\n0.865166 0.730331 0.941207 Se\n0.430526 0.861052 0.244120 Se\n0.134834 0.269668 0.058793 Se\n0.863324 0.726647 0.569431 I\n0.136676 0.273353 0.430570 I\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Bi-I-Mn-Se",
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"density_atomic": 0.03596215807323121,
"volume": 278.0700752061818,
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"formula_full": "Mn2 Bi2 Se4 I2",
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"spacegroup": 12
},
{
"id": "jvasp-43821",
"created_at": "2022-09-04T14:35:59.869048Z",
"updated_at": "2022-09-04T14:35:59.869069Z",
"structure_string": "Li2 Cr2 P4 O14\n1.0\n3.210634 4.099120 -0.012891\n-3.210634 4.099120 0.012891\n-1.918991 0.000000 8.749491\nLi Cr P O\n2 2 4 14\ndirect\n0.697326 0.698010 0.000176 Li\n0.301990 0.302674 0.500176 Li\n0.675987 0.675885 0.499998 Cr\n0.324115 0.324013 -0.000002 Cr\n0.216101 0.772720 0.702926 P\n0.227280 0.783900 0.202926 P\n0.783867 0.227059 0.797036 P\n0.772941 0.216133 0.297036 P\n0.617396 0.379366 0.141526 O\n0.948074 0.378252 0.888895 O\n0.607363 0.096659 0.890933 O\n0.620634 0.382604 0.641526 O\n0.000397 0.000530 0.249853 O\n0.999470 0.999603 0.749853 O\n0.379324 0.617566 0.858527 O\n0.379012 0.947585 0.111088 O\n0.096455 0.607668 0.109040 O\n0.903341 0.392637 0.390933 O\n0.052415 0.620988 0.611088 O\n0.392332 0.903545 0.609040 O\n0.382434 0.620676 0.358527 O\n0.621749 0.051926 0.388895 O\n",
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{
"id": "jvasp-98076",
"created_at": "2022-09-04T14:36:05.216715Z",
"updated_at": "2022-09-04T14:36:05.216749Z",
"structure_string": "Ba8 Ti4 Pt2 O20\n1.0\n5.816645 0.000000 -0.000000\n-2.908323 6.754937 -0.000000\n0.000000 -0.000000 13.187861\nBa Ti Pt O\n8 4 2 20\ndirect\n0.530601 0.061202 0.140670 Ba\n0.765637 0.531271 0.892407 Ba\n0.265636 0.531271 0.607593 Ba\n0.969401 0.938799 0.640670 Ba\n0.030601 0.061202 0.359330 Ba\n0.734365 0.468729 0.392407 Ba\n0.469400 0.938799 0.859330 Ba\n0.234365 0.468729 0.107593 Ba\n0.136802 0.273604 0.844520 Ti\n0.363199 0.726397 0.344520 Ti\n0.863199 0.726397 0.155480 Ti\n0.636802 0.273604 0.655480 Ti\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.229585 0.459170 0.347384 O\n0.384511 0.221039 0.537956 O\n0.884511 0.221039 0.962044 O\n0.770416 0.540831 0.652616 O\n0.836529 0.221039 0.537956 O\n0.336528 0.221039 0.962044 O\n0.627504 0.755006 0.250000 O\n0.535535 0.071070 0.347898 O\n0.615490 0.778962 0.462044 O\n0.163473 0.778962 0.462044 O\n0.964466 0.928930 0.847898 O\n0.729586 0.459170 0.152616 O\n0.372498 0.244995 0.750000 O\n0.872498 0.244995 0.750000 O\n0.663473 0.778962 0.037956 O\n0.035535 0.071070 0.152102 O\n0.270416 0.540831 0.847383 O\n0.464466 0.928930 0.652102 O\n0.127503 0.755006 0.250000 O\n0.115490 0.778962 0.037956 O\n",
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"formula_full": "Ba8 Ti4 Pt2 O20",
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{
"id": "jvasp-95088",
"created_at": "2022-09-04T14:36:05.020297Z",
"updated_at": "2022-09-04T14:36:05.020322Z",
"structure_string": "Al4 Se4 Br12 N4\n1.0\n7.661098 0.038533 0.000000\n-3.301317 8.855755 0.000000\n0.000000 0.000000 9.873732\nAl Se Br N\n4 4 12 4\ndirect\n0.386239 0.158777 0.128591 Al\n0.113761 0.341223 0.628591 Al\n0.886239 0.658777 0.371409 Al\n0.613761 0.841223 0.871409 Al\n0.469806 0.631589 0.464425 Se\n0.530193 0.368411 0.535575 Se\n0.969807 0.131588 0.035575 Se\n0.030192 0.868412 0.964425 Se\n0.118485 0.712763 0.533694 Br\n0.685582 0.624936 0.828879 Br\n0.314418 0.375065 0.171121 Br\n0.381515 0.787238 0.033694 Br\n0.429042 0.046419 0.324235 Br\n0.070958 0.453581 0.824235 Br\n0.929042 0.546419 0.175765 Br\n0.814418 0.875065 0.328879 Br\n0.618485 0.212763 0.966306 Br\n0.570958 0.953581 0.675764 Br\n0.185582 0.124935 0.671121 Br\n0.881515 0.287237 0.466306 Br\n0.653530 0.549248 0.453589 N\n0.846470 0.950752 0.953589 N\n0.346470 0.450752 0.546411 N\n0.153530 0.049248 0.046411 N\n",
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],
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"formula_anonymous": "ABCD3",
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"spacegroup": 14
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{
"id": "jvasp-86586",
"created_at": "2022-09-04T14:35:51.681970Z",
"updated_at": "2022-09-04T14:35:51.682001Z",
"structure_string": "Sr2 Co1 W1 O6\n1.0\n4.886976 0.018504 2.782278\n1.645978 4.572167 2.792397\n-0.012052 -0.003307 5.591343\nSr Co W O\n2 1 1 6\ndirect\n0.248768 0.249967 0.252687 Sr\n0.751234 0.750032 0.747313 Sr\n0.500001 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 W\n0.206268 0.788158 0.725936 O\n0.793735 0.211841 0.274064 O\n0.707075 0.260059 0.806980 O\n0.292927 0.739941 0.193020 O\n0.225776 0.259277 0.738437 O\n0.774225 0.740722 0.261562 O\n",
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],
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"density_atomic": 0.08003474131645846,
"volume": 124.94574025622026,
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"formula_full": "Sr2 Co1 W1 O6",
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"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:35:50.764857Z",
"updated_at": "2022-09-04T14:35:50.764881Z",
"structure_string": "Li2 Ti1 Fe3 O8\n1.0\n5.751930 0.013534 0.009570\n2.887687 4.974551 0.009570\n2.887687 1.667206 4.686862\nLi Ti Fe O\n2 1 3 8\ndirect\n0.123426 0.123426 0.123426 Li\n0.876575 0.876574 0.876574 Li\n0.500001 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.263868 0.263868 0.263868 O\n0.257632 0.257632 0.716569 O\n0.257632 0.716569 0.257632 O\n0.716570 0.257632 0.257632 O\n0.283432 0.742368 0.742368 O\n0.742369 0.283431 0.742368 O\n0.742369 0.742368 0.283431 O\n0.736133 0.736132 0.736132 O\n",
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"formula_full": "Li2 Ti1 Fe3 O8",
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{
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"updated_at": "2022-09-04T14:35:59.861457Z",
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"elements": [
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"formula_full": "Zn2 H16 C8 O16",
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{
"id": "jvasp-98344",
"created_at": "2022-09-04T14:36:04.286986Z",
"updated_at": "2022-09-04T14:36:04.287002Z",
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"formula_full": "Na8 Cr4 H32 O32",
"formula_reduced": "Na2Cr(HO)8",
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}
]
}