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{
"id": "jvasp-85231",
"created_at": "2022-09-04T14:37:17.130846Z",
"updated_at": "2022-09-04T14:37:17.130858Z",
"structure_string": "Ce2 Nd2 I8\n1.0\n7.072978 0.148373 -2.436085\n-2.709144 6.922632 -3.277391\n-0.196588 0.075967 8.832785\nCe Nd I\n2 2 8\ndirect\n0.242267 0.492310 0.984481 Ce\n0.757733 0.507690 0.015519 Ce\n0.885531 0.135593 0.271074 Nd\n0.114469 0.864407 0.728926 Nd\n0.488960 0.249064 0.121868 I\n0.132646 0.872602 0.121806 I\n0.511041 0.750936 0.878132 I\n0.708515 0.810278 0.367189 I\n0.291486 0.189721 0.632811 I\n0.867355 0.127398 0.878194 I\n0.158617 0.556760 0.367123 I\n0.841383 0.443240 0.632877 I\n",
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{
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"structure_string": "Te2 Mo1 W3 Se6\n1.0\n3.385769 -0.000000 -0.000000\n-1.692885 2.932181 0.000014\n-0.000001 0.000224 36.395644\nTe Mo W Se\n2 1 3 6\ndirect\n0.333297 0.666594 0.334792 Te\n0.333338 0.666674 0.230751 Te\n0.333271 0.666539 0.092582 Mo\n0.333358 0.666712 0.473666 W\n0.666660 0.333318 0.282771 W\n0.666718 0.333434 0.653893 W\n0.333403 0.666803 0.699493 Se\n0.666605 0.333207 0.047199 Se\n0.666695 0.333389 0.427996 Se\n0.666619 0.333237 0.138055 Se\n0.666683 0.333364 0.519313 Se\n0.333362 0.666722 0.608238 Se\n",
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{
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"structure_string": "Pd4 I8\n1.0\n0.000000 6.798365 0.020722\n8.500780 0.000000 0.000000\n0.000000 -1.705245 -6.702982\nPd I\n4 8\ndirect\n0.241834 0.374354 -0.000303 Pd\n0.758165 0.874354 0.500303 Pd\n0.758165 0.625646 0.000303 Pd\n0.241835 0.125646 0.499697 Pd\n0.015167 0.905992 0.271550 I\n0.984833 0.405992 0.228450 I\n0.984833 0.094008 0.728450 I\n0.015167 0.594008 0.771550 I\n0.533319 0.658122 0.262229 I\n0.466680 0.158122 0.237771 I\n0.466681 0.341878 0.737771 I\n0.533320 0.841878 0.762229 I\n",
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"formula_full": "Pd4 I8",
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{
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"created_at": "2022-09-04T14:37:16.832175Z",
"updated_at": "2022-09-04T14:37:16.832194Z",
"structure_string": "Rb4 Si2 S6\n1.0\n6.269881 0.000000 2.733008\n2.753423 6.538569 2.241756\n-0.014946 0.007693 8.592761\nRb Si S\n4 2 6\ndirect\n0.803775 0.579265 0.813184 Rb\n0.196224 0.420734 0.186817 Rb\n0.580416 0.200891 0.638275 Rb\n0.419583 0.799109 0.361726 Rb\n0.116369 0.947720 0.819542 Si\n0.883630 0.052280 0.180460 Si\n0.238228 -0.000000 0.000000 S\n0.761772 -0.000000 0.000000 S\n0.888469 0.827342 0.395719 S\n0.111530 0.172658 0.604282 S\n0.709877 0.357509 0.222735 S\n0.290122 0.642490 0.777266 S\n",
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"volume": 352.4861015944077,
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{
"id": "jvasp-30289",
"created_at": "2022-09-04T14:37:11.451234Z",
"updated_at": "2022-09-04T14:37:11.451258Z",
"structure_string": "Fe1 Co3 O8\n1.0\n4.634025 1.368220 -2.473970\n1.599612 -5.417724 -0.000000\n1.599612 -2.472715 -4.820519\nFe Co O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Fe\n-0.000000 -0.000001 0.500000 Co\n-0.000000 0.500000 0.000000 Co\n-0.000000 0.499999 0.500000 Co\n0.213016 0.236600 0.023584 O\n0.213016 0.236599 0.526799 O\n0.213016 0.739814 0.023584 O\n0.213045 0.737681 0.524637 O\n0.786953 0.262317 0.475364 O\n0.786983 0.260184 0.976417 O\n0.786983 0.763398 0.473202 O\n0.786983 0.763398 0.976417 O\n",
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{
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"created_at": "2022-09-04T14:37:11.452497Z",
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"structure_string": "Ba4 Ca4 Si4\n1.0\n5.056972 -0.000000 0.000000\n0.000000 8.550379 0.000000\n0.000000 0.000000 9.097116\nBa Ca Si\n4 4 4\ndirect\n0.250000 0.027106 0.175717 Ba\n0.750000 0.972894 0.824283 Ba\n0.250000 0.527106 0.324283 Ba\n0.750000 0.472894 0.675717 Ba\n0.750000 0.358266 0.075451 Ca\n0.250000 0.641734 0.924550 Ca\n0.750000 0.858266 0.424550 Ca\n0.250000 0.141734 0.575451 Ca\n0.250000 0.782886 0.608219 Si\n0.750000 0.217114 0.391782 Si\n0.250000 0.282886 0.891782 Si\n0.750000 0.717114 0.108219 Si\n",
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"density": 3.4699338104385595,
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"volume": 393.35044609630796,
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"formula_full": "Ba4 Ca4 Si4",
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"formula_anonymous": "ABC",
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{
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"created_at": "2022-09-04T14:37:18.128212Z",
"updated_at": "2022-09-04T14:37:18.128233Z",
"structure_string": "Ti4 O8\n1.0\n3.704875 0.000000 0.000000\n0.000000 5.605794 0.000000\n0.000000 0.000000 8.589952\nTi O\n4 8\ndirect\n0.500060 0.148797 0.629692 Ti\n0.000059 0.351203 0.370308 Ti\n0.499941 0.648797 0.870308 Ti\n-0.000059 0.851202 0.129692 Ti\n0.000054 0.142402 0.562143 O\n0.500004 0.332825 0.798210 O\n0.000004 0.167174 0.201790 O\n0.500054 0.357598 0.437857 O\n-0.000054 0.642402 0.937857 O\n0.499997 0.832825 0.701790 O\n-0.000004 0.667174 0.298210 O\n0.499947 0.857597 0.062143 O\n",
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"volume": 178.40270343222232,
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"formula_full": "Ti4 O8",
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"spacegroup": 62
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{
"id": "jvasp-29042",
"created_at": "2022-09-04T14:37:06.112708Z",
"updated_at": "2022-09-04T14:37:06.112727Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.399607 -0.000000 -0.000000\n-1.699803 2.944140 -0.000001\n-0.000000 -0.000023 38.681609\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.666647 0.333291 0.045549 Te\n0.666649 0.333294 0.421190 Te\n0.666649 0.333295 0.142391 Te\n0.666647 0.333290 0.518195 Te\n0.333313 0.666624 0.093907 Mo\n0.333313 0.666625 0.469672 Mo\n0.666687 0.333372 0.281792 W\n0.666691 0.333381 0.657515 W\n0.333354 0.666705 0.324611 Se\n0.333350 0.666702 0.238975 Se\n0.333358 0.666716 0.696415 S\n0.333355 0.666711 0.618536 S\n",
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{
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"created_at": "2022-09-04T14:37:29.092830Z",
"updated_at": "2022-09-04T14:37:29.092864Z",
"structure_string": "Co4 S8\n1.0\n0.000000 5.519935 -0.000621\n5.520493 0.000000 -0.000000\n0.000000 -0.000624 -5.520403\nCo S\n4 8\ndirect\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.387311 0.387326 0.612670 S\n0.387311 0.112674 0.112670 S\n0.887310 0.112674 0.387329 S\n0.112689 0.612674 0.112671 S\n0.612689 0.887326 0.887329 S\n0.112690 0.887326 0.612671 S\n0.887311 0.387326 0.887328 S\n0.612689 0.612673 0.387329 S\n",
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{
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"created_at": "2022-09-04T14:37:29.106372Z",
"updated_at": "2022-09-04T14:37:29.106383Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.311079 0.000000 0.000000\n-1.655539 2.867502 -0.000003\n0.000000 -0.000035 37.445460\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333357 0.666715 0.708535 Te\n0.333361 0.666722 0.606412 Te\n0.333311 0.666623 0.093936 Mo\n0.666690 0.333378 0.281803 Mo\n0.666691 0.333380 0.657574 Mo\n0.333311 0.666622 0.469633 W\n0.666641 0.333279 0.049236 Se\n0.666646 0.333290 0.138771 Se\n0.333356 0.666713 0.322645 S\n0.666643 0.333285 0.428617 S\n0.666645 0.333288 0.510637 S\n0.333354 0.666709 0.240949 S\n",
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{
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"created_at": "2022-09-04T14:37:17.991190Z",
"updated_at": "2022-09-04T14:37:17.991212Z",
"structure_string": "Li4 Pb2 O6\n1.0\n5.323046 -0.035439 -0.958283\n-2.893469 4.468100 -0.958283\n0.031892 0.058186 5.494967\nLi Pb O\n4 2 6\ndirect\n0.256760 0.743241 0.750001 Li\n0.743241 0.256760 0.250001 Li\n0.581512 0.418489 0.750001 Li\n0.418488 0.581512 0.250001 Li\n0.089359 0.910641 0.250001 Pb\n0.910641 0.089360 0.750001 Pb\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500001 O\n0.672583 0.833870 0.992700 O\n0.166130 0.327418 0.507302 O\n0.327418 0.166130 0.007302 O\n0.833870 0.672583 0.492699 O\n",
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{
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"structure_string": "Ca3 Al7 Cu2\n1.0\n5.331110 0.001986 7.479132\n2.394181 4.763259 7.479132\n0.003220 0.001986 9.184670\nCa Al Cu\n3 7 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.142765 0.142765 0.142765 Ca\n0.857234 0.857237 0.857234 Ca\n0.499999 0.500001 0.499999 Al\n0.579607 0.072321 0.579607 Al\n0.579607 0.579608 0.072320 Al\n0.072320 0.579608 0.579607 Al\n0.927679 0.420393 0.420392 Al\n0.420392 0.927681 0.420392 Al\n0.420392 0.420393 0.927679 Al\n0.335274 0.335275 0.335274 Cu\n0.664725 0.664726 0.664725 Cu\n",
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"formula_full": "Ca3 Al7 Cu2",
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"formula_anonymous": "A2B3C7",
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]
}