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{
"id": "jvasp-107740",
"created_at": "2022-09-04T14:37:40.441485Z",
"updated_at": "2022-09-04T14:37:40.441504Z",
"structure_string": "Sr1 Li1 Al1 Sb2\n1.0\n4.575491 -0.000000 0.000000\n-2.287745 3.962491 0.000000\n-0.000000 -0.000000 7.811211\nSr Li Al Sb\n1 1 1 2\ndirect\n0.333332 0.666666 0.026155 Sr\n0.666666 0.333333 0.365251 Li\n0.000000 0.000000 0.603229 Al\n0.000000 0.000000 0.266248 Sb\n0.666666 0.333333 0.739116 Sb\n",
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"density": 4.2804753793743835,
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"formula_full": "Sr1 Li1 Al1 Sb2",
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{
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"structure_string": "Sr1 La3 Mn4 O12\n1.0\n5.472355 0.000630 -0.014026\n-0.111708 7.782171 0.000280\n0.014380 -0.000213 5.529170\nSr La Mn O\n1 3 4 12\ndirect\n0.500006 0.249995 0.002644 Sr\n0.000003 0.749999 0.497162 La\n0.499992 0.750003 -0.000106 La\n0.000001 0.250003 0.500032 La\n0.000225 0.498854 0.000109 Mn\n0.500067 0.001245 0.499822 Mn\n-0.000220 0.001147 0.000112 Mn\n0.499928 0.498756 0.499818 Mn\n0.499992 0.749999 0.447783 O\n-0.000010 0.250001 0.945840 O\n0.220163 0.021435 0.280008 O\n0.727709 0.531874 0.772274 O\n0.500008 0.250001 0.543210 O\n0.729912 0.018371 0.229912 O\n0.775233 0.972103 0.724811 O\n0.270099 0.481627 0.229903 O\n0.779861 0.478572 0.280021 O\n0.224744 0.527892 0.724789 O\n0.000010 0.750000 0.049584 O\n0.272278 0.968128 0.772269 O\n",
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"volume": 235.4716288629099,
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"formula_full": "Sr1 La3 Mn4 O12",
"formula_reduced": "SrLa3Mn4O12",
"formula_anonymous": "AB3C4D12",
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{
"id": "jvasp-106608",
"created_at": "2022-09-04T14:36:48.906474Z",
"updated_at": "2022-09-04T14:36:48.906498Z",
"structure_string": "Sr1 La3\n1.0\n4.909296 -0.000589 -4.416546\n-0.974670 4.811570 -4.416546\n0.000482 0.000589 6.603564\nSr La\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.499999 La\n0.250000 0.750000 0.499999 La\n0.500000 0.500000 -0.000000 La\n",
"nsites": 4,
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"elements": [
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"density": 5.368147303898599,
"density_atomic": 0.025639821400690575,
"volume": 156.00732694231112,
"volume_molar": 23.48745206094845,
"formula_full": "Sr1 La3",
"formula_reduced": "SrLa3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.2850453275,
"spacegroup": 139
},
{
"id": "jvasp-119453",
"created_at": "2022-09-04T14:38:33.539159Z",
"updated_at": "2022-09-04T14:38:33.539177Z",
"structure_string": "Sr1 La2 Mn3 O9\n1.0\n5.478227 0.002254 -0.003991\n-2.741843 4.744774 -0.003044\n0.002905 0.002923 6.703669\nSr La Mn O\n1 2 3 9\ndirect\n0.000003 0.999994 -0.000001 Sr\n0.666656 0.333317 0.330727 La\n0.333350 0.666674 0.669273 La\n0.666681 0.333336 0.834811 Mn\n0.333328 0.666653 0.165190 Mn\n0.000004 -0.000002 0.500000 Mn\n0.830822 0.661599 0.660704 O\n0.169190 0.338400 0.339301 O\n0.830830 0.169251 0.660669 O\n0.169182 0.830746 0.339330 O\n0.338475 0.169254 0.660638 O\n0.661536 0.830742 0.339362 O\n0.500003 0.499991 0.000004 O\n0.000001 0.499991 0.000002 O\n0.500002 -0.000010 -0.000004 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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],
"chemical_system": "La-Mn-O-Sr",
"density": 6.423795399769433,
"density_atomic": 0.08606360963010824,
"volume": 174.28969182757172,
"volume_molar": 6.997313714684391,
"formula_full": "Sr1 La2 Mn3 O9",
"formula_reduced": "SrLa2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.9289713022758623,
"spacegroup": 164
},
{
"id": "jvasp-79287",
"created_at": "2022-09-04T14:37:11.189752Z",
"updated_at": "2022-09-04T14:37:11.189778Z",
"structure_string": "Sr1 La1 Zr2\n1.0\n0.000000 3.905791 3.905791\n3.905791 0.000000 3.905791\n3.905791 3.905791 0.000000\nSr La Zr\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.750000 0.750000 0.750000 Zr\n0.250000 0.250000 0.250000 Zr\n",
"nsites": 4,
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"elements": [
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"density": 5.698850145471518,
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"volume": 119.16727178334563,
"volume_molar": 17.94105211661209,
"formula_full": "Sr1 La1 Zr2",
"formula_reduced": "SrLaZr2",
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"spacegroup": 225
},
{
"id": "jvasp-110166",
"created_at": "2022-09-04T14:38:26.884769Z",
"updated_at": "2022-09-04T14:38:26.884798Z",
"structure_string": "Sr1 La1 Tl1 Cu1 O5\n1.0\n3.786608 -0.000000 0.000000\n0.000000 3.786608 0.000000\n-0.000000 -0.000000 8.901052\nSr La Tl Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.784421 Sr\n0.500000 0.500000 0.197012 La\n0.000000 0.000000 0.497873 Tl\n0.000000 0.000000 0.988280 Cu\n0.000000 0.000000 0.734248 O\n0.000000 0.000000 0.259758 O\n-0.000000 0.500000 0.008518 O\n0.500000 0.000000 0.008518 O\n0.500000 0.500000 0.481371 O\n",
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"elements": [
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],
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"density": 7.4741297864872065,
"density_atomic": 0.07051807932189043,
"volume": 127.62684529336285,
"volume_molar": 8.539853634570829,
"formula_full": "Sr1 La1 Tl1 Cu1 O5",
"formula_reduced": "SrLaTlCuO5",
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"spacegroup": 99
},
{
"id": "jvasp-106330",
"created_at": "2022-09-04T14:38:18.167972Z",
"updated_at": "2022-09-04T14:38:18.167992Z",
"structure_string": "Sr1 La1 Ti1 Mn1 O6\n1.0\n4.803870 -0.004819 2.717787\n1.582759 4.535644 2.717787\n-0.006793 -0.004819 5.519374\nSr La Ti Mn O\n1 1 1 1 6\ndirect\n0.749995 0.749993 0.749994 Sr\n0.250635 0.250634 0.250635 La\n0.000771 0.000771 0.000771 Ti\n0.499998 0.499997 0.499997 Mn\n0.202935 0.751509 0.294342 O\n0.751511 0.294341 0.202935 O\n0.294342 0.202934 0.751510 O\n0.247727 0.692422 0.809670 O\n0.692423 0.809669 0.247727 O\n0.809671 0.247726 0.692422 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.864692678160679,
"density_atomic": 0.08303731456597366,
"volume": 120.4277866194112,
"volume_molar": 7.252330824373388,
"formula_full": "Sr1 La1 Ti1 Mn1 O6",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 146
},
{
"id": "jvasp-104617",
"created_at": "2022-09-04T14:36:42.659138Z",
"updated_at": "2022-09-04T14:36:42.659157Z",
"structure_string": "Sr1 La1 Pt2\n1.0\n4.476210 -0.000000 2.584341\n1.492070 4.220211 2.584341\n-0.000000 -0.000000 5.168682\nSr La Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.488032289203694,
"density_atomic": 0.04096713186396254,
"volume": 97.63924927140606,
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"formula_full": "Sr1 La1 Pt2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-101692",
"created_at": "2022-09-04T14:36:34.537668Z",
"updated_at": "2022-09-04T14:36:34.537691Z",
"structure_string": "Sr1 La1 Mn1 O4\n1.0\n3.715569 -0.000000 1.075185\n-0.311130 3.702520 1.075185\n0.022149 0.024088 6.881084\nSr La Mn O\n1 1 1 4\ndirect\n0.358469 0.358469 0.283062 Sr\n0.641632 0.641633 0.716736 La\n0.996963 0.996963 0.006076 Mn\n0.504676 0.004676 0.990648 O\n0.004675 0.504676 0.990648 O\n0.165254 0.165254 0.669491 O\n0.828331 0.828331 0.343339 O\n",
"nsites": 7,
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"volume": 94.47039554250415,
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"formula_full": "Sr1 La1 Mn1 O4",
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},
{
"id": "jvasp-107985",
"created_at": "2022-09-04T14:38:30.965991Z",
"updated_at": "2022-09-04T14:38:30.966021Z",
"structure_string": "Sr1 La1 Hg2\n1.0\n4.801059 -0.000000 2.771893\n1.600353 4.526482 2.771893\n-0.000000 -0.000000 5.543785\nSr La Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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],
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"density": 8.651686835469398,
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"volume": 120.47702084872822,
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"formula_full": "Sr1 La1 Hg2",
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},
{
"id": "jvasp-106732",
"created_at": "2022-09-04T14:36:50.281365Z",
"updated_at": "2022-09-04T14:36:50.281390Z",
"structure_string": "Sr1 La1 Ga1 O4\n1.0\n3.730521 0.020784 -5.787105\n-0.305893 3.718017 -5.787105\n-0.019038 -0.020784 6.885275\nSr La Ga O\n1 1 1 4\ndirect\n0.642266 0.642266 -0.000001 Sr\n0.358267 0.358266 -0.000000 La\n0.006809 0.006809 -0.000000 Ga\n0.994482 0.494482 0.499999 O\n0.494482 0.994483 0.500001 O\n0.834398 0.834398 -0.000001 O\n0.169297 0.169297 -0.000000 O\n",
"nsites": 7,
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],
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"density_atomic": 0.07395616127930597,
"volume": 94.65066708321304,
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"formula_full": "Sr1 La1 Ga1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-100804",
"created_at": "2022-09-04T14:36:41.398638Z",
"updated_at": "2022-09-04T14:36:41.398656Z",
"structure_string": "Sr1 La1 Fe2 O6\n1.0\n4.716652 0.011108 2.680308\n1.563833 4.450278 2.679661\n0.014482 0.011094 5.425692\nSr La Fe O\n1 1 2 6\ndirect\n0.249999 0.250000 0.250001 Sr\n0.749998 0.750001 0.750000 La\n0.500106 0.500110 0.500109 Fe\n-0.000111 -0.000107 -0.000108 Fe\n0.727064 0.772935 0.250001 O\n0.773028 0.249874 0.726981 O\n0.250125 0.726970 0.773020 O\n0.218565 0.750100 0.281426 O\n0.749900 0.281435 0.218574 O\n0.281317 0.218682 0.750000 O\n",
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],
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"volume": 113.52723568896609,
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"formula_full": "Sr1 La1 Fe2 O6",
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}
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}