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{
"id": "jvasp-95753",
"created_at": "2022-09-04T14:36:05.219079Z",
"updated_at": "2022-09-04T14:36:05.219112Z",
"structure_string": "Ga1 Te4 Mo4 Se4\n1.0\n6.586432 -0.000000 3.802679\n2.195477 6.209748 3.802679\n-0.000000 0.000000 7.605357\nGa Te Mo Se\n1 4 4 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.137695 0.137696 0.137696 Te\n0.586914 0.137696 0.137696 Te\n0.137696 0.586915 0.137696 Te\n0.137695 0.137696 0.586915 Te\n0.404525 0.786425 0.404525 Mo\n0.404525 0.404525 0.404525 Mo\n0.404525 0.404525 0.786426 Mo\n0.786425 0.404525 0.404526 Mo\n0.631525 0.105422 0.631526 Se\n0.631526 0.631526 0.631526 Se\n0.631526 0.631526 0.105423 Se\n0.105423 0.631526 0.631526 Se\n",
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{
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"updated_at": "2022-09-04T14:35:53.699572Z",
"structure_string": "Ba1 Bi4 Br2 O6\n1.0\n3.996916 0.000000 -0.499196\n-0.062347 3.996430 -0.499196\n0.039139 0.039754 16.564044\nBa Bi Br O\n1 4 2 6\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.085906 0.085906 0.171810 Bi\n0.914095 0.914093 0.828189 Bi\n0.787588 0.787587 0.575176 Bi\n0.212413 0.212412 0.424823 Bi\n0.335775 0.335774 0.671549 Br\n0.664226 0.664225 0.328450 Br\n0.943323 0.443321 0.886644 O\n0.056678 0.556678 0.113356 O\n0.556678 0.056678 0.113356 O\n0.443322 0.943321 0.886644 O\n0.250000 0.750000 0.500000 O\n0.750001 0.250000 0.500000 O\n",
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"density_atomic": 0.04910428934201349,
"volume": 264.74265637884383,
"volume_molar": 12.263981091459303,
"formula_full": "Ba1 Bi4 Br2 O6",
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"formula_anonymous": "AB2C4D6",
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{
"id": "jvasp-86579",
"created_at": "2022-09-04T14:35:53.611665Z",
"updated_at": "2022-09-04T14:35:53.611693Z",
"structure_string": "Ba1 Bi4 Br2 O6\n1.0\n3.996942 0.000000 -0.499199\n-0.062348 3.996456 -0.499199\n0.039198 0.039814 16.564627\nBa Bi Br O\n1 4 2 6\ndirect\n0.499999 0.500000 -0.000000 Ba\n0.085901 0.085901 0.171802 Bi\n0.914098 0.914099 0.828198 Bi\n0.787583 0.787584 0.575168 Bi\n0.212416 0.212416 0.424832 Bi\n0.335771 0.335771 0.671542 Br\n0.664228 0.664229 0.328458 Br\n0.943325 0.443325 0.886651 O\n0.056674 0.556675 0.113349 O\n0.556674 0.056674 0.113349 O\n0.443325 0.943326 0.886651 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 13,
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"density": 7.708581479845388,
"density_atomic": 0.049101878903416454,
"volume": 264.7556527433714,
"volume_molar": 12.264583137125099,
"formula_full": "Ba1 Bi4 Br2 O6",
"formula_reduced": "BaBi4(BrO3)2",
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"spacegroup": 139
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{
"id": "jvasp-85727",
"created_at": "2022-09-04T14:35:56.900284Z",
"updated_at": "2022-09-04T14:35:56.900292Z",
"structure_string": "Tb1 Ga6 Fe6\n1.0\n4.642578 0.000362 1.932064\n2.277519 6.043075 1.072351\n-0.000092 0.025758 6.546283\nTb Ga Fe\n1 6 6\ndirect\n0.002449 0.996950 0.000243 Tb\n0.684928 0.814468 0.817777 Ga\n0.346563 0.652979 0.656290 Ga\n0.658379 0.340889 0.344213 Ga\n0.002488 0.330972 0.666232 Ga\n0.319969 0.179414 0.182738 Ga\n0.002490 0.662927 0.334256 Ga\n0.502479 0.752872 0.244318 Fe\n0.502477 0.241009 0.756194 Fe\n0.502472 0.996945 0.500252 Fe\n0.502472 0.496939 0.000251 Fe\n0.002474 0.996943 0.500258 Fe\n0.002458 0.496945 0.000251 Fe\n",
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"density": 8.249661310502558,
"density_atomic": 0.07079080047522471,
"volume": 183.6396807597864,
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"formula_full": "Tb1 Ga6 Fe6",
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"formula_anonymous": "AB6C6",
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"spacegroup": 71
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{
"id": "jvasp-42298",
"created_at": "2022-09-04T14:35:53.604527Z",
"updated_at": "2022-09-04T14:35:53.604556Z",
"structure_string": "Li6 Fe1 O3 F3\n1.0\n4.092048 2.362545 2.480597\n-4.092048 2.362545 2.480597\n0.000000 -4.725090 2.480597\nLi Fe O F\n6 1 3 3\ndirect\n0.999430 0.661452 0.358420 Li\n0.999430 0.358421 0.661451 Li\n0.358421 0.661452 0.999429 Li\n0.661452 0.358421 0.999429 Li\n0.358421 0.999430 0.661451 Li\n0.661452 0.999430 0.358420 Li\n0.928498 0.928498 0.928496 Fe\n0.105761 0.729286 0.729285 O\n0.729286 0.729286 0.105760 O\n0.729286 0.105761 0.729285 O\n0.288452 0.891675 0.288451 F\n0.288452 0.288452 0.891674 F\n0.891675 0.288452 0.288451 F\n",
"nsites": 13,
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"elements": [
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"F"
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"density": 2.3367508766308642,
"density_atomic": 0.09034727934176609,
"volume": 143.8892249408368,
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"formula_full": "Li6 Fe1 O3 F3",
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"formula_anonymous": "AB3C3D6",
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"spacegroup": 160
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{
"id": "jvasp-63343",
"created_at": "2022-09-04T14:35:57.001449Z",
"updated_at": "2022-09-04T14:35:57.001477Z",
"structure_string": "Sc1 B12\n1.0\n-2.620526 2.620526 3.705953\n2.620526 -2.620526 3.705953\n2.620526 2.620526 -3.705953\nSc B\n1 12\ndirect\n0.000000 0.000000 0.000000 Sc\n0.838862 0.500000 0.338863 B\n0.161138 0.500001 0.661139 B\n0.500000 0.838862 0.338863 B\n0.500001 0.161138 0.661139 B\n0.500000 0.500000 0.661140 B\n0.838860 0.838860 0.338862 B\n0.838860 0.499999 0.000000 B\n0.499999 0.838860 0.000000 B\n0.500000 0.161139 0.000000 B\n0.161139 0.500000 0.000000 B\n0.161140 0.161140 0.661140 B\n0.500000 0.500000 0.338862 B\n",
"nsites": 13,
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"elements": [
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],
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"density": 2.8495422908554326,
"density_atomic": 0.12770459021769567,
"volume": 101.79743717777988,
"volume_molar": 4.7156807360911355,
"formula_full": "Sc1 B12",
"formula_reduced": "ScB12",
"formula_anonymous": "AB12",
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"spacegroup": 225
},
{
"id": "jvasp-62523",
"created_at": "2022-09-04T14:36:05.085286Z",
"updated_at": "2022-09-04T14:36:05.085320Z",
"structure_string": "Ce1 Mn4 Al8\n1.0\n-4.418868 4.418868 2.478117\n4.418868 -4.418868 2.478117\n4.418868 4.418868 -2.478117\nCe Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.656987 0.656987 Al\n-0.000000 0.343013 0.343013 Al\n0.343013 -0.000000 0.343013 Al\n0.656987 0.000000 0.656987 Al\n0.500001 0.719819 0.219818 Al\n0.500000 0.280182 0.780182 Al\n0.280182 0.500000 0.780182 Al\n0.719819 0.500001 0.219818 Al\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.939203586500655,
"density_atomic": 0.06716445528319667,
"volume": 193.55475965949455,
"volume_molar": 8.96626159567266,
"formula_full": "Ce1 Mn4 Al8",
"formula_reduced": "Ce(MnAl2)4",
"formula_anonymous": "AB4C8",
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{
"id": "jvasp-112029",
"created_at": "2022-09-04T14:38:42.970262Z",
"updated_at": "2022-09-04T14:38:42.970287Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.462663 -0.075018 -0.045871\n-1.221714 4.313145 -0.197644\n0.104626 -0.036652 7.278432\nZn H C O\n1 4 4 4\ndirect\n0.359657 0.851040 0.271778 Zn\n0.574878 0.046915 0.678443 H\n0.061855 0.089304 0.754097 H\n0.657626 0.612714 0.789429 H\n0.144582 0.655072 0.865098 H\n0.029154 0.328950 0.515275 C\n0.868365 0.221471 0.701630 C\n0.851082 0.480528 0.841904 C\n0.690255 0.373068 0.028258 C\n0.958842 0.123867 0.379346 O\n0.234642 0.612132 0.502852 O\n0.760556 0.578163 0.164181 O\n0.484730 0.089891 0.040682 O\n",
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"volume": 108.03118753494569,
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"formula_full": "Zn1 H4 C4 O4",
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{
"id": "jvasp-117228",
"created_at": "2022-09-04T14:38:43.856174Z",
"updated_at": "2022-09-04T14:38:43.856203Z",
"structure_string": "Al5 S8\n1.0\n6.070602 -0.000000 3.504863\n2.023534 5.723418 3.504863\n-0.000000 -0.000000 7.009727\nAl S\n5 8\ndirect\n0.633242 0.633243 0.100272 Al\n0.633242 0.100273 0.633242 Al\n0.100272 0.633243 0.633243 Al\n0.633242 0.633243 0.633242 Al\n0.250000 0.250000 0.250000 Al\n0.871786 0.871787 0.384638 S\n0.871786 0.384639 0.871787 S\n0.384638 0.871787 0.871787 S\n0.871786 0.871787 0.871787 S\n0.383488 0.383488 0.849536 S\n0.383487 0.849536 0.383488 S\n0.849536 0.383488 0.383488 S\n0.383488 0.383488 0.383488 S\n",
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{
"id": "jvasp-112672",
"created_at": "2022-09-04T14:38:41.697403Z",
"updated_at": "2022-09-04T14:38:41.697430Z",
"structure_string": "La3 Si7 Ni3\n1.0\n13.288338 -0.007329 0.000000\n-12.636243 4.111611 0.000000\n0.000000 0.000000 4.240083\nLa Si Ni\n3 7 3\ndirect\n0.000680 0.999320 -0.000000 La\n0.686129 0.313871 0.500000 La\n0.318468 0.681532 0.500000 La\n0.593603 0.406397 -0.000000 Si\n0.408778 0.591222 -0.000000 Si\n0.776955 0.223044 -0.000000 Si\n0.224471 0.775529 -0.000000 Si\n0.908637 0.091363 0.500000 Si\n0.094202 0.905798 0.500000 Si\n0.538020 0.461980 0.500000 Si\n0.866498 0.133502 -0.000000 Ni\n0.132631 0.867369 -0.000000 Ni\n0.450930 0.549070 0.500000 Ni\n",
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],
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"volume": 231.27051757135146,
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"formula_full": "La3 Si7 Ni3",
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{
"id": "jvasp-44400",
"created_at": "2022-09-04T14:38:34.811995Z",
"updated_at": "2022-09-04T14:38:34.812010Z",
"structure_string": "Li6 Fe1 O6\n1.0\n5.383323 0.026458 0.001366\n2.396537 4.818415 0.001361\n2.413640 1.504475 4.570757\nLi Fe O\n6 1 6\ndirect\n0.716938 0.493276 0.076088 Li\n0.923895 0.282629 0.506479 Li\n0.506744 0.923991 0.282773 Li\n0.493256 0.076009 0.717228 Li\n0.076105 0.717371 0.493522 Li\n0.283062 0.506724 0.923914 Li\n0.000000 0.000000 0.000000 Fe\n0.904360 0.651705 0.202465 O\n0.797183 0.095361 0.348258 O\n0.348050 0.797219 0.095826 O\n0.651949 0.202781 0.904175 O\n0.202816 0.904640 0.651743 O\n0.095640 0.348295 0.797536 O\n",
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"formula_full": "Li6 Fe1 O6",
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{
"id": "jvasp-112154",
"created_at": "2022-09-04T14:38:41.800187Z",
"updated_at": "2022-09-04T14:38:41.800222Z",
"structure_string": "Hf1 H4 C4 O4\n1.0\n3.740164 0.135728 0.017535\n1.022045 4.311921 1.201079\n0.021368 -0.005547 7.229526\nHf H C O\n1 4 4 4\ndirect\n0.057330 0.740383 0.359850 Hf\n0.184529 0.975198 0.854739 H\n0.639271 0.948146 0.779260 H\n0.691911 0.393960 0.765539 H\n0.242863 0.426518 0.843147 H\n0.241016 0.980391 0.559876 C\n0.391239 0.865487 0.768116 C\n0.632466 0.403228 0.058101 C\n0.489484 0.512386 0.850409 C\n0.140229 0.307322 0.506037 O\n0.517704 0.867835 0.433337 O\n0.876785 0.139863 0.113962 O\n0.515911 0.575059 0.171544 O\n",
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"formula_full": "Hf1 H4 C4 O4",
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}
]
}