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{
"id": "jvasp-104928",
"created_at": "2022-09-04T14:36:58.547538Z",
"updated_at": "2022-09-04T14:36:58.547565Z",
"structure_string": "Sr2 Pt1 Au1\n1.0\n6.069722 -0.054946 0.000000\n-4.570356 3.994545 0.000000\n-0.000000 -0.000000 4.629682\nSr Pt Au\n2 1 1\ndirect\n0.139333 0.860664 0.500000 Sr\n0.861792 0.138205 -0.000000 Sr\n0.420076 0.579922 0.500000 Pt\n0.578793 0.421205 -0.000000 Au\n",
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{
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"structure_string": "Sr2 Pt1 Au1\n1.0\n0.000000 3.735308 3.735308\n3.735308 -0.000000 3.735308\n3.735308 3.735308 0.000000\nSr Pt Au\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500001 0.500001 0.500001 Sr\n0.750000 0.750000 0.750000 Pt\n0.249999 0.249999 0.249999 Au\n",
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{
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"created_at": "2022-09-04T14:37:02.957561Z",
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"structure_string": "Sr2 Pr4 Se8\n1.0\n7.860271 0.001473 -0.002553\n-2.618701 7.411227 0.002553\n-2.622870 -3.704876 6.417034\nSr Pr Se\n2 4 8\ndirect\n0.125000 0.749999 0.874999 Sr\n0.375000 0.249999 0.625000 Sr\n0.250000 0.627114 0.377113 Pr\n0.622886 0.372886 0.250000 Pr\n0.750000 0.872886 0.122886 Pr\n0.877113 0.127113 0.750000 Pr\n0.145183 0.152394 0.145578 Se\n0.506815 0.999605 0.354421 Se\n0.354817 0.500395 0.007210 Se\n0.507210 0.000394 0.854816 Se\n0.645578 0.652393 0.645183 Se\n0.992789 0.847606 0.493184 Se\n0.854422 0.499605 0.006816 Se\n0.993184 0.347606 0.492789 Se\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Pr-Se-Sr",
"density": 6.0877037325623675,
"density_atomic": 0.037448754036131265,
"volume": 373.8442135215643,
"volume_molar": 16.08101768670254,
"formula_full": "Sr2 Pr4 Se8",
"formula_reduced": "Sr(PrSe2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 122
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{
"id": "jvasp-31191",
"created_at": "2022-09-04T14:38:34.973973Z",
"updated_at": "2022-09-04T14:38:34.974008Z",
"structure_string": "Sr2 Pr4 S8\n1.0\n7.554718 0.001870 -0.003340\n-2.516477 7.123492 0.003362\n-2.521848 -3.560734 6.167271\nSr Pr S\n2 4 8\ndirect\n0.124999 0.750000 0.875000 Sr\n0.375000 0.250000 0.624999 Sr\n0.249999 0.627859 0.377862 Pr\n0.750001 0.872141 0.122139 Pr\n0.622139 0.372141 0.250002 Pr\n0.877862 0.127859 0.749999 Pr\n0.992074 0.847428 0.492643 S\n0.992643 0.347428 0.492074 S\n0.507924 0.000570 0.855354 S\n0.144647 0.152573 0.145216 S\n0.355354 0.500569 0.007924 S\n0.645216 0.652573 0.644647 S\n0.507355 0.999429 0.354784 S\n0.854784 0.499429 0.007355 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Pr",
"S"
],
"chemical_system": "Pr-S-Sr",
"density": 4.979661029235456,
"density_atomic": 0.04217792244743717,
"volume": 331.927207117587,
"volume_molar": 14.277945452398448,
"formula_full": "Sr2 Pr4 S8",
"formula_reduced": "Sr(PrS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 122
},
{
"id": "jvasp-119647",
"created_at": "2022-09-04T14:38:52.296507Z",
"updated_at": "2022-09-04T14:38:52.296533Z",
"structure_string": "Sr2 Pr2 Fe2 Ru2 O12\n1.0\n5.608173 0.000000 0.000000\n-0.000000 4.537703 3.205044\n0.000000 0.016191 9.610183\nSr Pr Fe Ru O\n2 2 2 2 12\ndirect\n0.719010 0.755246 0.749108 Sr\n0.280990 0.755246 0.249108 Sr\n0.199011 0.240046 0.748980 Pr\n0.800989 0.240046 0.248980 Pr\n0.258622 0.499995 0.999083 Fe\n0.741377 0.499995 0.499083 Fe\n0.255329 0.999530 0.499992 Ru\n0.744670 0.999530 -0.000008 Ru\n0.967524 0.755003 0.965250 O\n0.457485 0.250987 0.542518 O\n0.974496 0.182445 0.536760 O\n0.455275 0.839430 0.958294 O\n0.542514 0.250988 0.042518 O\n0.765306 0.311930 0.749728 O\n0.740122 0.665382 0.250284 O\n0.234694 0.311930 0.249728 O\n0.025503 0.182445 0.036760 O\n0.259877 0.665382 0.750283 O\n0.032475 0.755003 0.465251 O\n0.544725 0.839430 0.458295 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-O-Pr-Ru-Sr",
"density": 6.545583829362229,
"density_atomic": 0.08187625659036452,
"volume": 244.27106016903159,
"volume_molar": 7.355173539661689,
"formula_full": "Sr2 Pr2 Fe2 Ru2 O12",
"formula_reduced": "SrPrFeRuO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 7
},
{
"id": "jvasp-111774",
"created_at": "2022-09-04T14:38:42.099541Z",
"updated_at": "2022-09-04T14:38:42.099569Z",
"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n7.921025 0.015328 0.000000\n0.008192 7.921036 0.000000\n0.000000 0.000000 5.231828\nSr Pr Al O\n2 2 6 14\ndirect\n0.160711 0.839288 0.490949 Sr\n0.839288 0.160713 0.490949 Sr\n0.662316 0.662316 0.509700 Pr\n0.337685 0.337685 0.509700 Pr\n0.357564 0.642436 0.039065 Al\n0.855635 0.855636 0.961379 Al\n0.642436 0.357564 0.039065 Al\n0.144365 0.144365 0.961379 Al\n0.500000 0.000000 0.999180 Al\n-0.000000 0.500000 0.999180 Al\n0.833907 0.418622 0.189408 O\n0.338808 0.091478 0.805085 O\n0.091478 0.338808 0.805085 O\n0.581379 0.166094 0.189408 O\n0.908522 0.661192 0.805085 O\n0.418622 0.833907 0.189408 O\n0.849218 0.849219 0.294031 O\n0.000000 0.000000 0.836617 O\n0.150782 0.150782 0.294031 O\n0.631941 0.368059 0.704544 O\n0.661192 0.908523 0.805085 O\n0.368059 0.631942 0.704544 O\n0.500000 0.500000 0.187720 O\n0.166094 0.581379 0.189408 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Al-O-Pr-Sr",
"density": 4.264104187495803,
"density_atomic": 0.07311311406486906,
"volume": 328.2584842263206,
"volume_molar": 8.236744990313092,
"formula_full": "Sr2 Pr2 Al6 O14",
"formula_reduced": "SrPrAl3O7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.060638255,
"spacegroup": 35
},
{
"id": "jvasp-108908",
"created_at": "2022-09-04T14:37:27.007396Z",
"updated_at": "2022-09-04T14:37:27.007417Z",
"structure_string": "Sr2 Pr1 Ta1 O6\n1.0\n5.267019 -0.000000 3.040915\n1.755673 4.965793 3.040915\n-0.000000 -0.000000 6.081830\nSr Pr Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.749999 Sr\n0.500000 0.500000 0.499999 Pr\n0.000000 0.000000 0.000000 Ta\n0.768562 0.231438 0.231438 O\n0.231438 0.768561 0.768561 O\n0.231438 0.768561 0.231438 O\n0.768562 0.231438 0.768561 O\n0.231438 0.231438 0.768561 O\n0.768561 0.768561 0.231437 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Pr",
"Ta",
"O"
],
"chemical_system": "O-Pr-Sr-Ta",
"density": 6.191321247837352,
"density_atomic": 0.06286547864129642,
"volume": 159.06981408761573,
"volume_molar": 9.57940811102653,
"formula_full": "Sr2 Pr1 Ta1 O6",
"formula_reduced": "Sr2PrTaO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.282351267,
"spacegroup": 225
},
{
"id": "jvasp-101049",
"created_at": "2022-09-04T14:36:36.084714Z",
"updated_at": "2022-09-04T14:36:36.084732Z",
"structure_string": "Sr2 Pr1 Nb1 O6\n1.0\n5.281752 -0.000000 3.049421\n1.760584 4.979684 3.049421\n-0.000000 -0.000000 6.098842\nSr Pr Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.749999 0.749999 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Nb\n0.767624 0.232376 0.232375 O\n0.232376 0.767623 0.767624 O\n0.232375 0.767623 0.232376 O\n0.767624 0.232375 0.767625 O\n0.232376 0.232376 0.767624 O\n0.767623 0.767623 0.232376 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.228253905660893,
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"volume": 160.40842406488207,
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"formula_full": "Sr2 Pr1 Nb1 O6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-106275",
"created_at": "2022-09-04T14:38:38.268213Z",
"updated_at": "2022-09-04T14:38:38.268232Z",
"structure_string": "Sr2 Pm6\n1.0\n7.536735 -0.000000 -0.000000\n-3.768367 6.527005 0.000000\n0.000000 -0.000000 5.938988\nSr Pm\n2 6\ndirect\n0.333332 0.666667 0.750000 Sr\n0.666666 0.333333 0.250000 Sr\n0.160083 0.320166 0.250000 Pm\n0.679833 0.839916 0.250000 Pm\n0.160082 0.839916 0.250000 Pm\n0.839916 0.679834 0.750000 Pm\n0.320166 0.160083 0.750000 Pm\n0.839916 0.160083 0.750000 Pm\n",
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"density": 5.940944295898422,
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"volume": 292.1525211356165,
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"formula_full": "Sr2 Pm6",
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"energy_above_hull": 1.08291745875,
"spacegroup": 194
},
{
"id": "jvasp-21492",
"created_at": "2022-09-04T14:38:16.495504Z",
"updated_at": "2022-09-04T14:38:16.495524Z",
"structure_string": "Sr2 Pd6 O8\n1.0\n5.885451 0.000000 -0.000000\n-0.000000 5.885451 0.000000\n-0.000000 -0.000000 5.885451\nSr Pd O\n2 6 8\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.750000 0.000000 0.500000 Pd\n0.000000 0.500000 0.250000 Pd\n0.000000 0.500000 0.750000 Pd\n0.250000 0.000000 0.500000 Pd\n0.500000 0.750000 0.000000 Pd\n0.500000 0.250000 0.000000 Pd\n0.750000 0.250000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.250000 0.750000 0.750000 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 7.670927524067942,
"density_atomic": 0.07848392928550363,
"volume": 203.86339146956138,
"volume_molar": 7.6730877452542625,
"formula_full": "Sr2 Pd6 O8",
"formula_reduced": "SrPd3O4",
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"spacegroup": 223
},
{
"id": "jvasp-101609",
"created_at": "2022-09-04T14:36:37.955602Z",
"updated_at": "2022-09-04T14:36:37.955628Z",
"structure_string": "Sr2 Pd6\n1.0\n6.203187 0.000000 0.000000\n-3.101594 5.372117 0.000000\n-0.000000 -0.000000 4.704661\nSr Pd\n2 6\ndirect\n0.333334 0.666667 0.750000 Sr\n0.666667 0.333334 0.250000 Sr\n0.150837 0.301674 0.250000 Pd\n0.698327 0.849163 0.250000 Pd\n0.150838 0.849163 0.250000 Pd\n0.849164 0.698326 0.750000 Pd\n0.301675 0.150837 0.750000 Pd\n0.849163 0.150837 0.750000 Pd\n",
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],
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"density": 8.618997693925126,
"density_atomic": 0.0510271503547677,
"volume": 156.77928209550748,
"volume_molar": 11.801836312886174,
"formula_full": "Sr2 Pd6",
"formula_reduced": "SrPd3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-19757",
"created_at": "2022-09-04T14:38:29.123050Z",
"updated_at": "2022-09-04T14:38:29.123082Z",
"structure_string": "Sr2 Pd4\n1.0\n4.835411 0.000000 2.791726\n1.611804 4.558869 2.791726\n0.000000 -0.000000 5.583452\nSr Pd\n2 4\ndirect\n0.125000 0.125000 0.125000 Sr\n0.874999 0.875000 0.875001 Sr\n-0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.499999 0.500000 0.000001 Pd\n0.499999 0.500000 0.500001 Pd\n",
"nsites": 6,
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],
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"volume": 123.08164553701788,
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"formula_full": "Sr2 Pd4",
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"spacegroup": 227
}
]
}