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{
"id": "jvasp-7799",
"created_at": "2022-09-04T14:36:47.495167Z",
"updated_at": "2022-09-04T14:36:47.495188Z",
"structure_string": "Ba2 Zn3 As2 O2\n1.0\n4.126963 0.000000 -0.863163\n-0.180532 4.123012 -0.863163\n0.023394 0.024441 10.409372\nBa Zn As O\n2 3 2 2\ndirect\n0.589329 0.589329 0.178658 Ba\n0.410670 0.410671 0.821342 Ba\n0.000000 0.000000 0.000000 Zn\n0.749999 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.173885 0.173885 0.347770 As\n0.826114 0.826114 0.652230 As\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:09.179274Z",
"updated_at": "2022-09-04T14:36:09.179294Z",
"structure_string": "La2 Mn2 Se2 O3\n1.0\n4.128398 -0.000000 0.000000\n-0.000000 4.128398 0.000000\n-2.064199 -2.064199 9.445407\nLa Mn Se O\n2 2 2 3\ndirect\n0.314102 0.314102 0.628202 La\n0.685899 0.685899 0.371798 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.901107 0.901107 0.802213 Se\n0.098893 0.098893 0.197787 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "La2 Mn2 Se2 O3",
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"formula_anonymous": "A2B2C2D3",
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},
{
"id": "jvasp-89922",
"created_at": "2022-09-04T14:36:16.317882Z",
"updated_at": "2022-09-04T14:36:16.317920Z",
"structure_string": "Pr2 Fe2 S2 O3\n1.0\n4.002050 -0.000000 -0.000000\n-0.000000 4.002050 -0.000000\n-2.001025 -2.001025 8.902076\nPr Fe S O\n2 2 2 3\ndirect\n0.319629 0.319629 0.639257 Pr\n0.680372 0.680372 0.360743 Pr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.906308 0.906308 0.812615 S\n0.093694 0.093694 0.187386 S\n0.750001 0.250001 0.500000 O\n0.250001 0.750001 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-Pr-S",
"density": 5.888824601790002,
"density_atomic": 0.0631227907321551,
"volume": 142.57924745737438,
"volume_molar": 9.540358862702005,
"formula_full": "Pr2 Fe2 S2 O3",
"formula_reduced": "Pr2Fe2S2O3",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
},
{
"id": "jvasp-90178",
"created_at": "2022-09-04T14:36:18.784569Z",
"updated_at": "2022-09-04T14:36:18.784585Z",
"structure_string": "Pr2 Mn2 Se2 O3\n1.0\n4.097284 -0.000000 0.000000\n-0.000000 4.097284 0.000000\n-2.048643 -2.048643 9.444780\nPr Mn Se O\n2 2 2 3\ndirect\n0.313465 0.313465 0.626931 Pr\n0.686535 0.686535 0.373069 Pr\n-0.000000 0.499999 -0.000000 Mn\n0.499999 -0.000000 -0.000000 Mn\n0.900477 0.900477 0.800954 Se\n0.099523 0.099523 0.199046 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.499999 0.499999 -0.000000 O\n",
"nsites": 9,
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"elements": [
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"O"
],
"chemical_system": "Mn-O-Pr-Se",
"density": 6.2586789437631705,
"density_atomic": 0.056762109566570906,
"volume": 158.55647488655706,
"volume_molar": 10.609437890847241,
"formula_full": "Pr2 Mn2 Se2 O3",
"formula_reduced": "Pr2Mn2Se2O3",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
},
{
"id": "jvasp-17471",
"created_at": "2022-09-04T14:38:29.871414Z",
"updated_at": "2022-09-04T14:38:29.871441Z",
"structure_string": "Sr2 Mn3 Sb2 O2\n1.0\n3.987992 -0.000000 -0.826566\n-0.171317 3.984311 -0.826566\n0.068963 0.071992 10.366587\nSr Mn Sb O\n2 3 2 2\ndirect\n0.416213 0.416213 0.832428 Sr\n0.583786 0.583787 0.167573 Sr\n0.000000 0.000000 0.000000 Mn\n0.749999 0.250001 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.831646 0.831648 0.663296 Sb\n0.168350 0.168351 0.336703 Sb\n0.999998 0.499999 -0.000001 O\n0.500001 0.000000 -0.000000 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Mn-O-Sb-Sr",
"density": 6.187792394646294,
"density_atomic": 0.054481571913790376,
"volume": 165.1934715511011,
"volume_molar": 11.053537092375405,
"formula_full": "Sr2 Mn3 Sb2 O2",
"formula_reduced": "Sr2Mn3(SbO)2",
"formula_anonymous": "A2B2C2D3",
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},
{
"id": "jvasp-17457",
"created_at": "2022-09-04T14:38:14.093431Z",
"updated_at": "2022-09-04T14:38:14.093458Z",
"structure_string": "Ba2 Mn3 Sb2 O2\n1.0\n4.059979 0.000000 -0.834982\n-0.171724 4.056346 -0.834982\n0.189065 0.197238 11.207326\nBa Mn Sb O\n2 3 2 2\ndirect\n0.585282 0.585282 0.170563 Ba\n0.414718 0.414719 0.829438 Ba\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750001 0.500000 Mn\n0.175874 0.175874 0.351749 Sb\n0.824126 0.824127 0.648252 Sb\n0.000001 0.500001 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
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],
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"density": 6.386326754026635,
"density_atomic": 0.0484112661427215,
"volume": 185.90713933130883,
"volume_molar": 12.439544014911933,
"formula_full": "Ba2 Mn3 Sb2 O2",
"formula_reduced": "Ba2Mn3(SbO)2",
"formula_anonymous": "A2B2C2D3",
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{
"id": "jvasp-90165",
"created_at": "2022-09-04T14:36:03.172256Z",
"updated_at": "2022-09-04T14:36:03.172283Z",
"structure_string": "Ce2 Mn2 Se2 O3\n1.0\n4.020832 0.000000 0.000000\n0.000000 4.020832 0.000000\n-2.010415 -2.010415 9.343004\nCe Mn Se O\n2 2 2 3\ndirect\n0.315256 0.315256 0.630513 Ce\n0.684742 0.684742 0.369486 Ce\n-0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.896257 0.896257 0.792516 Se\n0.103741 0.103741 0.207483 Se\n0.749999 0.249999 0.500000 O\n0.249999 0.749999 0.500000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 9,
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"O"
],
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"density": 6.55233545871972,
"density_atomic": 0.05958324054381391,
"volume": 151.04918627884874,
"volume_molar": 10.107105127274306,
"formula_full": "Ce2 Mn2 Se2 O3",
"formula_reduced": "Ce2Mn2Se2O3",
"formula_anonymous": "A2B2C2D3",
"energy_above_hull": 2.7672380795657725,
"spacegroup": 139
},
{
"id": "jvasp-89896",
"created_at": "2022-09-04T14:36:02.717320Z",
"updated_at": "2022-09-04T14:36:02.717349Z",
"structure_string": "Ce2 Fe2 Se2 O3\n1.0\n3.997415 -0.000000 -0.000000\n-0.000000 3.997415 -0.000000\n-1.998707 -1.998707 8.968306\nCe Fe Se O\n2 2 2 3\ndirect\n0.318973 0.318973 0.637946 Ce\n0.681025 0.681025 0.362054 Ce\n0.000000 0.499999 0.000000 Fe\n0.499999 0.000000 0.000000 Fe\n0.898893 0.898893 0.797790 Se\n0.101105 0.101105 0.202211 Se\n0.749999 0.249999 0.500000 O\n0.249999 0.749999 0.500000 O\n0.499999 0.499999 0.000000 O\n",
"nsites": 9,
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],
"chemical_system": "Ce-Fe-O-Se",
"density": 6.927321092998711,
"density_atomic": 0.0628020204287947,
"volume": 143.3074913601586,
"volume_molar": 9.589087610370655,
"formula_full": "Ce2 Fe2 Se2 O3",
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"formula_anonymous": "A2B2C2D3",
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},
{
"id": "jvasp-89895",
"created_at": "2022-09-04T14:35:59.586806Z",
"updated_at": "2022-09-04T14:35:59.586839Z",
"structure_string": "Nd2 Fe2 Se2 O3\n1.0\n4.018824 -0.000000 0.000000\n-0.000000 4.018824 0.000000\n-2.009413 -2.009413 9.352161\nNd Fe Se O\n2 2 2 3\ndirect\n0.314445 0.314445 0.628890 Nd\n0.685555 0.685555 0.371110 Nd\n-0.000000 0.499999 -0.000000 Fe\n0.499999 -0.000000 -0.000000 Fe\n0.902110 0.902110 0.804220 Se\n0.097890 0.097890 0.195780 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.499999 0.499999 -0.000000 O\n",
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"volume": 151.0462505018728,
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"formula_full": "Nd2 Fe2 Se2 O3",
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},
{
"id": "jvasp-90242",
"created_at": "2022-09-04T14:36:08.650839Z",
"updated_at": "2022-09-04T14:36:08.650864Z",
"structure_string": "Sm2 Fe2 Se2 O3\n1.0\n3.975668 -0.000000 0.000000\n-0.000000 3.975668 0.000000\n-1.987835 -1.987835 9.329493\nSm Fe Se O\n2 2 2 3\ndirect\n0.312809 0.312809 0.625617 Sm\n0.687192 0.687192 0.374383 Sm\n-0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.900603 0.900603 0.801204 Se\n0.099398 0.099398 0.198796 Se\n0.750001 0.250001 0.500000 O\n0.250001 0.750001 0.500000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Sm2 Fe2 Se2 O3",
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{
"id": "jvasp-28570",
"created_at": "2022-09-04T14:36:21.289035Z",
"updated_at": "2022-09-04T14:36:21.289063Z",
"structure_string": "Te2 W3 Se2 S2\n1.0\n3.353219 0.000000 -0.000000\n-1.676610 2.904019 0.001291\n0.000000 -0.002903 20.673307\nTe W Se S\n2 3 2 2\ndirect\n0.666480 0.332957 0.574765 Te\n0.666267 0.332532 0.759570 Te\n0.333378 0.666756 0.032938 W\n0.333040 0.666080 0.667200 W\n0.666894 0.333787 0.340807 W\n0.666813 0.333625 -0.047971 Se\n0.666611 0.333222 0.113881 Se\n0.333490 0.666981 0.414534 S\n0.333631 0.667261 0.267116 S\n",
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{
"id": "jvasp-39479",
"created_at": "2022-09-04T14:37:28.491367Z",
"updated_at": "2022-09-04T14:37:28.491393Z",
"structure_string": "K4 Al4 O6 F4\n1.0\n-0.149543 0.000000 -6.107826\n5.661069 4.097346 0.019418\n5.661069 -4.097346 0.019418\nK Al O F\n4 4 6 4\ndirect\n0.668631 0.159648 0.159648 K\n0.256843 0.398793 0.398793 K\n0.743158 0.601208 0.601208 K\n0.331370 0.840351 0.840351 K\n0.852073 0.672156 0.077401 Al\n0.147928 0.922600 0.327843 Al\n0.852073 0.077401 0.672156 Al\n0.147928 0.327843 0.922600 Al\n0.763972 0.878845 0.878845 O\n-0.000000 0.266752 0.733249 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.236028 0.121156 0.121156 O\n-0.000000 0.733249 0.266752 O\n0.607594 0.184629 0.551063 F\n0.607594 0.551063 0.184629 F\n0.392405 0.815371 0.448938 F\n0.392405 0.448938 0.815371 F\n",
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"formula_full": "K4 Al4 O6 F4",
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}