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{
"id": "jvasp-28563",
"created_at": "2022-09-04T14:38:06.182350Z",
"updated_at": "2022-09-04T14:38:06.182376Z",
"structure_string": "Te2 Mo3 Se2 S2\n1.0\n3.358007 -0.000003 -0.000001\n-1.679006 2.896094 0.265089\n-0.000003 2.039330 20.427738\nTe Mo Se S\n2 3 2 2\ndirect\n0.726616 0.453230 0.592017 Te\n0.600607 0.201214 0.780268 Te\n0.439592 0.879186 0.020606 Mo\n0.330309 0.660617 0.686129 Mo\n0.563397 0.126793 0.334248 Mo\n0.174876 0.349754 0.416697 Se\n0.285338 0.570677 0.251693 Se\n0.823228 0.646455 -0.054544 S\n0.722638 0.445274 0.095727 S\n",
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"volume": 196.8464236752723,
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"formula_full": "Te2 Mo3 Se2 S2",
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{
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"created_at": "2022-09-04T14:35:59.586806Z",
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"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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"formula_full": "Nd2 Fe2 Se2 O3",
"formula_reduced": "Nd2Fe2Se2O3",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
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{
"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",
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"elements": [
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],
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"density": 6.927321092998711,
"density_atomic": 0.0628020204287947,
"volume": 143.3074913601586,
"volume_molar": 9.589087610370655,
"formula_full": "Ce2 Fe2 Se2 O3",
"formula_reduced": "Ce2Fe2Se2O3",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
},
{
"id": "jvasp-104765",
"created_at": "2022-09-04T14:36:57.023780Z",
"updated_at": "2022-09-04T14:36:57.023801Z",
"structure_string": "Ba2 S2 O3 F2\n1.0\n4.509827 0.022537 -0.898966\n-0.031703 4.534477 -1.083558\n-0.048688 0.000793 7.947795\nBa S O F\n2 2 3 2\ndirect\n0.808575 0.807090 0.685927 Ba\n0.198661 0.193130 0.309996 Ba\n0.411888 0.333626 0.907332 S\n0.635537 0.623177 0.172575 S\n0.115236 0.256929 0.943316 O\n0.363536 0.569762 0.801642 O\n0.673159 0.937059 0.128132 O\n0.240197 0.776059 0.495084 F\n0.760014 0.248971 0.515592 F\n",
"nsites": 9,
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"elements": [
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"O",
"F"
],
"chemical_system": "Ba-F-O-S",
"density": 4.3449046461547125,
"density_atomic": 0.05543839098557569,
"volume": 162.34237393977898,
"volume_molar": 10.86276252419894,
"formula_full": "Ba2 S2 O3 F2",
"formula_reduced": "Ba2S2O3F2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 1
},
{
"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",
"nsites": 9,
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"elements": [
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],
"chemical_system": "As-Ba-O-Zn",
"density": 6.1133824012201705,
"density_atomic": 0.0507628571650143,
"volume": 177.29498500732123,
"volume_molar": 11.863281730624202,
"formula_full": "Ba2 Zn3 As2 O2",
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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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"elements": [
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],
"chemical_system": "S-Se-Te-W",
"density": 8.485863388185914,
"density_atomic": 0.0447065499871707,
"volume": 201.31278308397097,
"volume_molar": 13.470376850211334,
"formula_full": "Te2 W3 Se2 S2",
"formula_reduced": "Te2W3(SeS)2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 156
},
{
"id": "jvasp-57228",
"created_at": "2022-09-04T14:36:45.889617Z",
"updated_at": "2022-09-04T14:36:45.889640Z",
"structure_string": "Sr2 Mn3 Bi2 O2\n1.0\n4.079726 -0.000034 -0.784963\n-0.151028 4.076839 -0.784885\n0.004316 0.004268 11.018290\nSr Mn Bi O\n2 3 2 2\ndirect\n0.577645 0.577646 0.155308 Sr\n0.422354 0.422353 0.844687 Sr\n0.999998 0.999999 0.999995 Mn\n0.750006 0.249993 0.499998 Mn\n0.250000 0.750014 0.500011 Mn\n0.837950 0.837949 0.675865 Bi\n0.162055 0.162056 0.324143 Bi\n0.499999 0.999999 0.999997 O\n1.000000 0.500000 0.999997 O\n",
"nsites": 9,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-Sr",
"density": 7.157293124544832,
"density_atomic": 0.04910294882953643,
"volume": 183.28838113661953,
"volume_molar": 12.26431589863613,
"formula_full": "Sr2 Mn3 Bi2 O2",
"formula_reduced": "Sr2Mn3(BiO)2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
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{
"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",
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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",
"nsites": 9,
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"density": 6.962895666556794,
"density_atomic": 0.061032933697865825,
"volume": 147.46136970169448,
"volume_molar": 9.867034722288928,
"formula_full": "Sm2 Fe2 Se2 O3",
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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",
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"density_atomic": 0.05958324054381391,
"volume": 151.04918627884874,
"volume_molar": 10.107105127274306,
"formula_full": "Ce2 Mn2 Se2 O3",
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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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"density": 5.888824601790002,
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"volume": 142.57924745737438,
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"formula_full": "Pr2 Fe2 S2 O3",
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{
"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",
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"formula_full": "Pr2 Mn2 Se2 O3",
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}
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}