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{
"id": "jvasp-19076",
"created_at": "2022-09-04T14:37:03.701621Z",
"updated_at": "2022-09-04T14:37:03.701639Z",
"structure_string": "Sr4 Nb4 O14\n1.0\n3.969284 0.000000 -0.586399\n0.000000 5.785362 0.000000\n-0.013801 -0.000000 13.633656\nSr Nb O\n4 4 14\ndirect\n0.551441 0.970194 0.102882 Sr\n0.448559 0.470194 0.897118 Sr\n0.706390 0.540301 0.412781 Sr\n0.293609 0.040301 0.587219 Sr\n0.941499 0.970450 0.883001 Nb\n0.162321 0.002578 0.324642 Nb\n0.837679 0.502577 0.675358 Nb\n0.058500 0.470451 0.117000 Nb\n0.650945 0.965216 0.301891 O\n0.349055 0.465216 0.698110 O\n0.113225 0.667159 0.226451 O\n0.451519 0.943617 0.903038 O\n0.990888 0.227102 0.981778 O\n0.783529 0.292411 0.567059 O\n0.216470 0.792410 0.432942 O\n0.199691 0.270754 0.399382 O\n0.800308 0.770754 0.600619 O\n0.091758 0.160336 0.183515 O\n0.908242 0.660336 0.816485 O\n0.548481 0.443617 0.096962 O\n0.009111 0.727102 0.018222 O\n0.886774 0.167159 0.773549 O\n",
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{
"id": "jvasp-112644",
"created_at": "2022-09-04T14:38:43.014280Z",
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"structure_string": "Sr4 Nb2 Co2 O12\n1.0\n5.317774 0.037920 1.533687\n2.404332 4.743303 1.533750\n0.116063 0.071799 9.585489\nSr Nb Co O\n4 2 2 12\ndirect\n0.000008 0.000007 0.000001 Sr\n0.499990 0.499991 0.500000 Sr\n0.250008 0.250008 0.250001 Sr\n0.749991 0.749993 0.749999 Sr\n0.625012 0.625011 0.125001 Nb\n0.124987 0.124988 0.625000 Nb\n0.374999 0.375000 0.875001 Co\n0.874999 0.874999 0.375001 Co\n0.508464 -0.002818 0.497183 O\n0.008485 0.497196 -0.002804 O\n0.252803 0.741515 0.752809 O\n0.752818 0.241533 0.252821 O\n-0.002820 0.508466 0.497180 O\n0.252787 0.252794 0.752843 O\n0.997182 0.997179 0.497174 O\n0.497212 0.497206 0.997157 O\n0.241535 0.752817 0.252818 O\n0.752816 0.752820 0.252827 O\n0.497196 0.008485 -0.002808 O\n0.741514 0.252804 0.752805 O\n",
"nsites": 20,
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"density": 5.860550601834684,
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"volume": 239.75023248069962,
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"formula_full": "Sr4 Nb2 Co2 O12",
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{
"id": "jvasp-20968",
"created_at": "2022-09-04T14:38:19.281328Z",
"updated_at": "2022-09-04T14:38:19.281354Z",
"structure_string": "Sr4 N8 O24\n1.0\n7.776440 0.000000 0.000000\n0.000000 7.776440 0.000000\n0.000000 0.000000 7.776440\nSr N O\n4 8 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.843541 0.156459 0.656459 N\n0.156459 0.656459 0.843541 N\n0.656459 0.656459 0.656459 N\n0.656459 0.843541 0.156459 N\n0.156459 0.843541 0.343541 N\n0.343541 0.156459 0.843541 N\n0.343541 0.343541 0.343541 N\n0.843541 0.343541 0.156459 N\n0.781573 0.023664 0.727778 O\n0.281573 0.023664 0.772222 O\n0.023664 0.772222 0.281573 O\n0.781573 0.476336 0.227778 O\n0.718427 0.523664 0.727778 O\n0.523664 0.727778 0.718427 O\n0.727778 0.718427 0.523664 O\n0.227778 0.718427 0.976336 O\n0.727778 0.781573 0.023664 O\n0.772222 0.218427 0.523664 O\n0.523664 0.772222 0.218427 O\n0.476336 0.272222 0.281573 O\n0.718427 0.976336 0.227778 O\n0.976336 0.227778 0.718427 O\n0.218427 0.523664 0.772222 O\n0.281573 0.476336 0.272222 O\n0.976336 0.272222 0.218427 O\n0.272222 0.281573 0.476336 O\n0.272222 0.218427 0.976336 O\n0.227778 0.781573 0.476336 O\n0.218427 0.976336 0.272222 O\n0.772222 0.281573 0.023664 O\n0.023664 0.727778 0.781573 O\n0.476336 0.227778 0.781573 O\n",
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"chemical_system": "N-O-Sr",
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"volume": 470.264804444706,
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"formula_full": "Sr4 N8 O24",
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"spacegroup": 205
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{
"id": "jvasp-91768",
"created_at": "2022-09-04T14:35:50.891575Z",
"updated_at": "2022-09-04T14:35:50.891600Z",
"structure_string": "Sr4 N4\n1.0\n0.000000 3.786469 -0.000000\n0.000000 -0.000000 5.355216\n7.572714 0.000000 0.000000\nSr N\n4 4\ndirect\n0.250000 0.749984 0.625004 Sr\n0.250000 0.750017 0.125004 Sr\n0.750000 0.250017 0.374995 Sr\n0.750000 0.249983 0.874995 Sr\n0.250000 0.250026 0.624981 N\n0.250000 0.249974 0.124982 N\n0.750000 0.749975 0.375018 N\n0.750000 0.750026 0.875018 N\n",
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"volume": 153.55464320167772,
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"formula_full": "Sr4 N4",
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"spacegroup": 225
},
{
"id": "jvasp-105095",
"created_at": "2022-09-04T14:36:56.412849Z",
"updated_at": "2022-09-04T14:36:56.412862Z",
"structure_string": "Sr4 N3\n1.0\n6.410526 0.037968 2.962941\n5.234602 3.700707 2.962941\n-0.023781 -0.007635 6.486830\nSr N\n4 3\ndirect\n0.630655 0.630657 0.559514 Sr\n0.139651 0.139651 -0.000198 Sr\n0.369343 0.369345 0.440485 Sr\n0.860348 0.860350 0.000197 Sr\n0.782030 0.782033 0.706509 N\n0.500000 0.500001 -0.000000 N\n0.217969 0.217970 0.293490 N\n",
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"formula_full": "Sr4 N3",
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"formula_anonymous": "A3B4",
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"spacegroup": 12
},
{
"id": "jvasp-107032",
"created_at": "2022-09-04T14:37:00.279966Z",
"updated_at": "2022-09-04T14:37:00.279981Z",
"structure_string": "Sr4 N3\n1.0\n3.789059 -0.000503 0.598367\n1.847860 3.307927 0.598367\n-0.101061 -0.059297 12.863929\nSr N\n4 3\ndirect\n0.373466 0.373466 0.379085 Sr\n0.626534 0.626535 0.620916 Sr\n0.114580 0.114580 0.154638 Sr\n0.885420 0.885421 0.845363 Sr\n0.752332 0.752334 0.241937 N\n0.247668 0.247667 0.758063 N\n0.000000 -0.000001 0.500000 N\n",
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"spacegroup": 166
},
{
"id": "jvasp-88404",
"created_at": "2022-09-04T14:36:04.774421Z",
"updated_at": "2022-09-04T14:36:04.774445Z",
"structure_string": "Sr4 Mn4 O12\n1.0\n5.474670 0.000000 -0.000000\n-2.737336 4.741204 0.000000\n0.000000 -0.000000 9.144037\nSr Mn O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333332 0.666666 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333332 0.666666 0.613361 Mn\n0.666667 0.333333 0.113361 Mn\n0.666667 0.333333 0.386639 Mn\n0.333332 0.666666 0.886639 Mn\n-0.000001 0.500000 0.000000 O\n-0.000001 0.500000 0.500000 O\n0.819923 0.180077 0.250000 O\n0.499999 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.180076 0.819922 0.750000 O\n0.360154 0.180077 0.250000 O\n0.819922 0.639845 0.250000 O\n0.180077 0.360154 0.750000 O\n0.639845 0.819922 0.750000 O\n0.500000 -0.000000 0.000000 O\n0.499999 0.500000 0.500000 O\n",
"nsites": 20,
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"density": 5.3327068730143985,
"density_atomic": 0.08426465223485637,
"volume": 237.34744604721612,
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"formula_full": "Sr4 Mn4 O12",
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"spacegroup": 194
},
{
"id": "jvasp-88495",
"created_at": "2022-09-04T14:36:09.005626Z",
"updated_at": "2022-09-04T14:36:09.005652Z",
"structure_string": "Sr4 Mn4 O12\n1.0\n5.471405 -0.002734 0.000000\n-2.716442 4.749445 0.000000\n-0.000000 0.000000 9.160096\nSr Mn O\n4 4 12\ndirect\n0.661293 0.338707 0.250000 Sr\n0.020316 0.020316 0.000000 Sr\n0.338706 0.661293 0.750000 Sr\n0.979684 0.979684 0.500000 Sr\n0.682709 0.347117 0.887572 Mn\n0.652883 0.317291 0.612429 Mn\n0.317291 0.652883 0.387572 Mn\n0.347116 0.682709 0.112429 Mn\n0.818967 0.636121 0.732481 O\n0.550922 0.550922 0.000000 O\n0.449077 0.449078 0.500000 O\n0.049511 0.551829 0.980290 O\n0.950488 0.448171 0.480290 O\n0.821006 0.178994 0.750000 O\n0.178993 0.821006 0.250000 O\n0.181032 0.363879 0.232481 O\n0.448170 0.950488 0.519710 O\n0.636120 0.818967 0.267519 O\n0.363879 0.181033 0.767519 O\n0.551829 0.049511 0.019710 O\n",
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"formula_full": "Sr4 Mn4 O12",
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"formula_anonymous": "ABC3",
"energy_above_hull": 1.8203928102758615,
"spacegroup": 20
},
{
"id": "jvasp-11667",
"created_at": "2022-09-04T14:38:13.729366Z",
"updated_at": "2022-09-04T14:38:13.729385Z",
"structure_string": "Sr4 Mn4 O10\n1.0\n3.816492 0.000000 0.000000\n0.000000 5.538927 0.000000\n0.000000 -0.000000 10.889500\nSr Mn O\n4 4 10\ndirect\n0.000000 0.215138 0.866815 Sr\n0.000000 0.784862 0.133185 Sr\n0.000000 0.715139 0.633185 Sr\n0.000000 0.284862 0.366815 Sr\n0.500000 0.239592 0.623746 Mn\n0.500000 0.760408 0.376254 Mn\n0.500000 0.739592 0.876254 Mn\n0.500000 0.260408 0.123746 Mn\n0.000000 0.798071 0.398778 O\n0.000000 0.201930 0.601222 O\n0.500000 0.528987 0.233351 O\n0.500000 0.471014 0.766649 O\n0.500000 0.500000 0.500000 O\n0.500000 0.971014 0.733351 O\n0.500000 0.000000 0.000000 O\n0.000000 0.298071 0.101222 O\n0.500000 0.028987 0.266649 O\n0.000000 0.701930 0.898778 O\n",
"nsites": 18,
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"density": 5.2675487016874385,
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"volume": 230.19608702538275,
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"formula_full": "Sr4 Mn4 O10",
"formula_reduced": "Sr2Mn2O5",
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"spacegroup": 55
},
{
"id": "jvasp-96982",
"created_at": "2022-09-04T14:36:12.885077Z",
"updated_at": "2022-09-04T14:36:12.885104Z",
"structure_string": "Sr4 Mn2 W2 O12\n1.0\n5.669842 0.000000 0.000000\n0.000000 5.681923 -0.007340\n0.000000 -0.000362 7.976228\nSr Mn W O\n4 2 2 12\ndirect\n0.978655 0.996621 0.749525 Sr\n0.478655 0.503378 0.750475 Sr\n0.521344 0.496621 0.249525 Sr\n0.021345 0.003379 0.250475 Sr\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.491126 0.941814 0.241462 O\n0.991126 0.558185 0.258538 O\n0.268214 0.287962 0.469284 O\n0.285945 0.266368 0.030010 O\n0.785945 0.233632 0.469990 O\n0.714055 0.733632 0.969990 O\n0.214055 0.766368 0.530010 O\n0.231786 0.787962 0.969284 O\n0.731786 0.712038 0.530716 O\n0.768214 0.212038 0.030716 O\n0.008873 0.441815 0.741463 O\n0.508873 0.058185 0.758538 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.591704571795548,
"density_atomic": 0.07783342841084916,
"volume": 256.95900088620806,
"volume_molar": 7.737216364428549,
"formula_full": "Sr4 Mn2 W2 O12",
"formula_reduced": "Sr2MnWO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.7834210861379307,
"spacegroup": 14
},
{
"id": "jvasp-9496",
"created_at": "2022-09-04T14:38:08.961775Z",
"updated_at": "2022-09-04T14:38:08.961798Z",
"structure_string": "Sr4 Mn2 S2 O6\n1.0\n3.953105 0.000000 0.000000\n0.000000 3.953105 0.000000\n0.000000 0.000000 13.539180\nSr Mn S O\n4 2 2 6\ndirect\n0.500001 0.000000 0.138175 Sr\n0.000000 0.500001 0.861825 Sr\n0.500001 0.000000 0.400362 Sr\n0.000000 0.500001 0.599638 Sr\n0.000000 0.500001 0.276707 Mn\n0.500001 0.000000 0.723293 Mn\n0.000000 0.500001 0.092652 S\n0.500001 0.000000 0.907348 S\n0.500001 0.500001 0.272593 O\n0.000000 0.000000 0.272593 O\n0.000000 0.000000 0.727407 O\n0.500001 0.500001 0.727407 O\n0.000000 0.500001 0.416378 O\n0.500001 0.000000 0.583622 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 211.57729579738285,
"volume_molar": 9.101058977942827,
"formula_full": "Sr4 Mn2 S2 O6",
"formula_reduced": "Sr2MnSO3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 129
},
{
"id": "jvasp-119693",
"created_at": "2022-09-04T14:38:53.284933Z",
"updated_at": "2022-09-04T14:38:53.284960Z",
"structure_string": "Sr4 Mn2 Ga2 O10\n1.0\n5.239030 0.003010 -1.626017\n-0.587793 5.201757 -1.639315\n-0.038508 -0.020102 9.006656\nSr Mn Ga O\n4 2 2 10\ndirect\n0.877582 0.403162 0.780750 Sr\n0.122420 0.596840 0.219250 Sr\n0.403167 0.877588 0.780750 Sr\n0.596835 0.122414 0.219250 Sr\n0.000001 -0.000000 -0.000000 Mn\n0.499999 0.500000 -0.000002 Mn\n0.183089 0.183130 0.500007 Ga\n0.816909 0.816871 0.499992 Ga\n0.620695 0.620660 0.287599 O\n0.379303 0.379340 0.712403 O\n0.171484 0.828545 0.500000 O\n0.828514 0.171456 0.500000 O\n0.243461 0.243463 0.986922 O\n0.250008 0.750012 0.000014 O\n0.756540 0.756536 0.013077 O\n0.833070 0.833036 0.712380 O\n0.749994 0.249990 0.999985 O\n0.166929 0.166965 0.287621 O\n",
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"elements": [
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],
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"density": 5.150741686484244,
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"volume": 244.9494008611626,
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"formula_full": "Sr4 Mn2 Ga2 O10",
"formula_reduced": "Sr2MnGaO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 69
}
]
}