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{
"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",
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{
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"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_molar": 13.171520794167625,
"formula_full": "Te2 Mo3 Se2 S2",
"formula_reduced": "Te2Mo3(SeS)2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 160
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{
"id": "jvasp-28459",
"created_at": "2022-09-04T14:37:02.353786Z",
"updated_at": "2022-09-04T14:37:02.353805Z",
"structure_string": "Te2 W3 Se2 S2\n1.0\n3.352746 0.000000 0.000000\n-1.676373 2.903566 -0.000000\n0.000000 0.000001 31.017803\nTe W Se S\n2 3 2 2\ndirect\n0.666649 0.333294 0.516898 Te\n0.666649 0.333294 0.639745 Te\n0.333313 0.666623 0.115657 W\n0.333313 0.666625 0.578379 W\n0.666689 0.333377 0.346938 W\n0.333353 0.666705 0.400867 Se\n0.333353 0.666706 0.292994 Se\n0.666646 0.333290 0.066595 S\n0.666647 0.333291 0.164769 S\n",
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"elements": [
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],
"chemical_system": "S-Se-Te-W",
"density": 5.65749267145954,
"density_atomic": 0.029805685921221025,
"volume": 301.9558088274757,
"volume_molar": 20.204670933985657,
"formula_full": "Te2 W3 Se2 S2",
"formula_reduced": "Te2W3(SeS)2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 156
},
{
"id": "jvasp-17462",
"created_at": "2022-09-04T14:37:50.803584Z",
"updated_at": "2022-09-04T14:37:50.803605Z",
"structure_string": "Sr2 Mn3 As2 O2\n1.0\n3.873856 -0.000000 -0.833541\n-0.179354 3.869702 -0.833541\n0.072855 0.076310 9.757169\nSr Mn As O\n2 3 2 2\ndirect\n0.591406 0.591404 0.182808 Sr\n0.408597 0.408596 0.817193 Sr\n0.000000 0.000000 0.000000 Mn\n0.750002 0.249999 0.500000 Mn\n0.250001 0.749999 0.500000 Mn\n0.174898 0.174898 0.349795 As\n0.825106 0.825103 0.650206 As\n0.000001 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-Mn-O-Sr",
"density": 5.905104079357156,
"density_atomic": 0.061324905543830924,
"volume": 146.7592965727017,
"volume_molar": 9.82005713110439,
"formula_full": "Sr2 Mn3 As2 O2",
"formula_reduced": "Sr2Mn3(AsO)2",
"formula_anonymous": "A2B2C2D3",
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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",
"nsites": 9,
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"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-89907",
"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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],
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"density": 6.122982551952806,
"density_atomic": 0.05590603797487404,
"volume": 160.98440036199466,
"volume_molar": 10.771896879379186,
"formula_full": "La2 Mn2 Se2 O3",
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{
"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",
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"elements": [
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"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",
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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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"density": 6.2586789437631705,
"density_atomic": 0.056762109566570906,
"volume": 158.55647488655706,
"volume_molar": 10.609437890847241,
"formula_full": "Pr2 Mn2 Se2 O3",
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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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"formula_full": "Nd2 Fe2 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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"formula_full": "Pr2 Fe2 S2 O3",
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{
"id": "jvasp-28471",
"created_at": "2022-09-04T14:36:43.403874Z",
"updated_at": "2022-09-04T14:36:43.403900Z",
"structure_string": "Te2 W3 Se2 S2\n1.0\n3.353284 0.000000 0.000000\n-1.676642 2.904175 0.000440\n-0.000001 0.004532 29.081155\nTe W Se S\n2 3 2 2\ndirect\n0.333235 0.666470 0.409883 Te\n0.333388 0.666776 0.278568 Te\n0.333555 0.667111 0.112333 W\n0.333076 0.666151 0.584393 W\n0.666656 0.333313 0.344250 W\n0.666561 0.333121 0.526826 Se\n0.666354 0.332709 0.641861 Se\n0.666958 0.333916 0.059991 S\n0.666811 0.333622 0.164738 S\n",
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{
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"created_at": "2022-09-04T14:37:28.491367Z",
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"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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