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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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{
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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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"density_atomic": 0.045720922087194485,
"volume": 196.8464236752723,
"volume_molar": 13.171520794167625,
"formula_full": "Te2 Mo3 Se2 S2",
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{
"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",
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"density_atomic": 0.061324905543830924,
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"volume_molar": 9.82005713110439,
"formula_full": "Sr2 Mn3 As2 O2",
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"formula_anonymous": "A2B2C2D3",
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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",
"nsites": 9,
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"elements": [
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"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",
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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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"density_atomic": 0.0631227907321551,
"volume": 142.57924745737438,
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"formula_full": "Pr2 Fe2 S2 O3",
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{
"id": "jvasp-108826",
"created_at": "2022-09-04T14:38:45.975187Z",
"updated_at": "2022-09-04T14:38:45.975211Z",
"structure_string": "La2 Fe2 Se2 O3\n1.0\n3.916025 -0.000178 0.831046\n-0.176164 3.912018 0.831059\n0.083591 0.087390 9.244169\nLa Fe Se O\n2 2 2 3\ndirect\n0.677941 0.677940 0.644345 La\n0.322059 0.322062 0.355672 La\n0.499997 -0.000005 -0.000005 Fe\n-0.000005 0.499997 -0.000005 Fe\n0.088306 0.088298 0.823450 Se\n0.911691 0.911700 0.176549 Se\n0.500003 0.500004 -0.000019 O\n0.250017 0.749988 0.500009 O\n0.749988 0.250019 0.500005 O\n",
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"density": 7.009821871413767,
"density_atomic": 0.06380836300306329,
"volume": 141.04734201640514,
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"formula_full": "La2 Fe2 Se2 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",
"nsites": 9,
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"elements": [
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],
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"density": 6.032017996064909,
"density_atomic": 0.03177881869274808,
"volume": 283.207506453152,
"volume_molar": 18.950171868327665,
"formula_full": "Te2 W3 Se2 S2",
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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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"formula_full": "Ce2 Mn2 Se2 O3",
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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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"formula_full": "La2 Mn2 Se2 O3",
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{
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"created_at": "2022-09-04T14:37:45.844908Z",
"updated_at": "2022-09-04T14:37:45.844935Z",
"structure_string": "Ba2 Mn3 As2 O2\n1.0\n3.766933 0.000000 -0.791343\n-0.166242 3.763263 -0.791343\n0.391001 0.408654 11.222541\nBa Mn As O\n2 3 2 2\ndirect\n0.590885 0.590883 0.181769 Ba\n0.409116 0.409115 0.818232 Ba\n0.000000 0.000000 0.000000 Mn\n0.749999 0.249998 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.184227 0.184226 0.368455 As\n0.815774 0.815772 0.631547 As\n0.999998 0.500000 0.000000 O\n0.499999 -0.000000 0.000000 O\n",
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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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{
"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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