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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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{
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"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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{
"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",
"nsites": 9,
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],
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"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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},
{
"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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],
"chemical_system": "S-Se-Te-W",
"density": 6.032017996064909,
"density_atomic": 0.03177881869274808,
"volume": 283.207506453152,
"volume_molar": 18.950171868327665,
"formula_full": "Te2 W3 Se2 S2",
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"formula_anonymous": "A2B2C2D3",
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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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"density": 6.187792394646294,
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"volume": 165.1934715511011,
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"formula_full": "Sr2 Mn3 Sb2 O2",
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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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"density": 2.557186300132983,
"density_atomic": 0.063531811649079,
"volume": 283.32263054961913,
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"formula_full": "K4 Al4 O6 F4",
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"spacegroup": 12
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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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"formula_full": "Sm2 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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"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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{
"id": "jvasp-107589",
"created_at": "2022-09-04T14:38:47.144978Z",
"updated_at": "2022-09-04T14:38:47.144997Z",
"structure_string": "Sr2 Mn3 Bi2 O2\n1.0\n4.111699 0.105717 -10.012992\n-0.062475 4.112584 -10.012992\n-0.101480 -0.105717 10.823852\nSr Mn Bi O\n2 3 2 2\ndirect\n0.579772 0.579772 -0.000000 Sr\n0.420227 0.420228 -0.000000 Sr\n0.000000 0.000000 0.000000 Mn\n0.249999 0.749999 0.499998 Mn\n0.750000 0.250000 0.500000 Mn\n0.835116 0.835117 -0.000001 Bi\n0.164883 0.164883 -0.000000 Bi\n-0.000001 0.499999 0.499999 O\n0.500000 -0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:36:47.495167Z",
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"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": "2022-09-04T14:37:50.803584Z",
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"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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}
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