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{
"id": "mp-1218852",
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"structure_string": "Sr4 Ca2 Sn10\n1.0\n4.298783 -5.266510 0.000000\n4.298783 5.266510 0.000000\n0.000000 0.000000 10.871281\nSr Ca Sn\n4 2 10\ndirect\n0.297147 0.702853 0.000000 Sr\n0.297147 0.702853 0.500000 Sr\n0.702853 0.297147 0.000000 Sr\n0.702853 0.297147 0.500000 Sr\n0.858005 0.858005 0.250000 Ca\n0.141995 0.141995 0.750000 Ca\n0.185501 0.185501 0.049902 Sn\n0.814499 0.814499 0.950098 Sn\n0.185501 0.185501 0.450098 Sn\n0.814499 0.814499 0.549902 Sn\n0.414555 0.007355 0.250000 Sn\n0.992645 0.585445 0.750000 Sn\n0.585445 0.992645 0.750000 Sn\n0.007355 0.414555 0.250000 Sn\n0.464920 0.464920 0.250000 Sn\n0.535080 0.535080 0.750000 Sn\n",
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{
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"structure_string": "Sr4 Ca2 Te2 O12\n1.0\n5.936866 0.000000 0.000000\n0.000000 5.848129 0.000000\n0.000000 5.817315 8.308919\nSr Ca Te O\n4 2 2 12\ndirect\n0.538754 0.741399 0.749434 Sr\n0.038754 0.258601 0.750566 Sr\n0.961246 0.741399 0.249434 Sr\n0.461246 0.258601 0.250566 Sr\n0.000000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.526533 0.808113 0.272277 O\n0.026533 0.191887 0.227723 O\n0.473467 0.191887 0.727723 O\n0.973467 0.808113 0.772277 O\n0.766760 0.640494 0.546517 O\n0.266760 0.359506 0.953483 O\n0.233240 0.359506 0.453483 O\n0.733240 0.640494 0.046517 O\n0.191540 0.727706 0.039158 O\n0.691540 0.272294 0.460842 O\n0.808460 0.272294 0.960842 O\n0.308460 0.727706 0.539158 O\n",
"nsites": 20,
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"formula_full": "Sr4 Ca2 Te2 O12",
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"updated_at": "2021-11-28T01:35:12.110000Z",
"spacegroup": 14
},
{
"id": "mp-1218859",
"created_at": "2022-09-04T14:42:23.377503Z",
"structure_string": "Sr4 Ca2 Ti6 O18\n1.0\n0.000000 3.940533 11.753949\n3.918218 0.000000 11.753949\n3.918218 3.940533 0.000000\nSr Ca Ti O\n4 2 6 18\ndirect\n0.749931 0.250069 0.749931 Sr\n0.583266 0.083259 0.916741 Sr\n0.916741 0.416734 0.583266 Sr\n0.249998 0.750002 0.249998 Sr\n0.083400 0.583328 0.416672 Ca\n0.416672 0.916600 0.083400 Ca\n0.333738 0.833398 0.666264 Ti\n0.666264 0.166600 0.333738 Ti\n0.999999 0.500001 0.999999 Ti\n0.166602 0.666262 0.833400 Ti\n0.499999 0.000001 0.499999 Ti\n0.833400 0.333736 0.166602 Ti\n0.223417 0.776583 0.776428 O\n0.554262 0.112335 0.443073 O\n0.887665 0.445738 0.109670 O\n0.443073 0.890330 0.554262 O\n0.776428 0.223572 0.223417 O\n0.109670 0.556927 0.887665 O\n0.094241 0.091085 0.908915 O\n0.425220 0.425602 0.574398 O\n0.760613 0.757875 0.242125 O\n0.574398 0.574780 0.425220 O\n0.908915 0.905759 0.094241 O\n0.242125 0.239387 0.760613 O\n0.415681 0.417117 0.084310 O\n0.750006 0.749994 0.750006 O\n0.084310 0.082892 0.415681 O\n0.250006 0.249994 0.250006 O\n0.582883 0.584319 0.917108 O\n0.917108 0.915690 0.582883 O\n",
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"elements": [
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],
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"density": 4.601666190981033,
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"formula_full": "Sr4 Ca2 Ti6 O18",
"formula_reduced": "Sr2CaTi3O9",
"formula_anonymous": "AB2C3D9",
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"updated_at": "2021-11-28T01:35:45.692000Z",
"spacegroup": 42
},
{
"id": "mp-1173221",
"created_at": "2022-09-04T14:42:20.819757Z",
"structure_string": "Sr4 Ca2 Tl1 Cu4 Pb1 O14\n1.0\n-2.687366 2.687366 12.253198\n2.687366 -2.687366 12.253198\n2.687366 2.687366 -12.253198\nSr Ca Tl Cu Pb O\n4 2 1 4 1 14\ndirect\n0.392409 0.892409 0.500000 Sr\n0.892409 0.392409 0.500000 Sr\n0.107591 0.607591 0.500000 Sr\n0.607591 0.107591 0.500000 Sr\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Tl\n0.822262 0.822262 0.000000 Cu\n0.320435 0.320435 0.000000 Cu\n0.679565 0.679565 0.000000 Cu\n0.177738 0.177738 0.000000 Cu\n0.000000 0.000000 0.000000 Pb\n0.065302 0.065302 0.500640 O\n0.564662 0.564662 0.499360 O\n0.065302 0.564662 0.000000 O\n0.564662 0.065302 0.000000 O\n0.934698 0.934698 0.499360 O\n0.435338 0.435338 0.500640 O\n0.934698 0.435338 0.000000 O\n0.435338 0.934698 0.000000 O\n0.912880 0.912880 0.000000 O\n0.415060 0.415060 0.000000 O\n0.584940 0.584940 0.000000 O\n0.087120 0.087120 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 26,
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"elements": [
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"chemical_system": "Ca-Cu-O-Pb-Sr-Tl",
"density": 6.194266073733895,
"density_atomic": 0.07345312357379115,
"volume": 353.9672478853857,
"volume_molar": 8.198617658444636,
"formula_full": "Sr4 Ca2 Tl1 Cu4 Pb1 O14",
"formula_reduced": "Sr4Ca2TlCu4PbO14",
"formula_anonymous": "ABC2D4E4F14",
"energy": -156.50991057,
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"updated_at": "2021-11-28T01:35:45.993000Z",
"spacegroup": 139
},
{
"id": "mp-14551",
"created_at": "2022-09-04T14:44:04.415602Z",
"structure_string": "Sr4 Ca2 U2 O12\n1.0\n6.137095 0.000000 0.000000\n0.000000 5.973585 0.000000\n0.000000 5.940706 8.534517\nSr Ca U O\n4 2 2 12\ndirect\n0.547383 0.733897 0.752941 Sr\n0.047383 0.266103 0.747059 Sr\n0.952617 0.733897 0.252941 Sr\n0.452617 0.266103 0.247059 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.543900 0.870384 0.233521 O\n0.043900 0.129616 0.266479 O\n0.456100 0.129616 0.766479 O\n0.956100 0.870384 0.733521 O\n0.811491 0.668348 0.548991 O\n0.311491 0.331652 0.951009 O\n0.188509 0.331652 0.451009 O\n0.688509 0.668348 0.048991 O\n0.220906 0.751814 0.061794 O\n0.720906 0.248186 0.438206 O\n0.779094 0.248186 0.938206 O\n0.279094 0.751814 0.561794 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-O-Sr-U",
"density": 5.831040950939578,
"density_atomic": 0.06392241200865358,
"volume": 312.87930745311166,
"volume_molar": 9.421016151869779,
"formula_full": "Sr4 Ca2 U2 O12",
"formula_reduced": "Sr2CaUO6",
"formula_anonymous": "ABC2D6",
"energy": -164.24288945999996,
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"updated_at": "2021-11-28T01:36:34.020000Z",
"spacegroup": 14
},
{
"id": "mp-1179258",
"created_at": "2022-09-04T14:41:16.785175Z",
"structure_string": "Sr4 Ca2 W2 O12\n1.0\n5.908429 0.000000 0.000000\n0.000000 5.965679 0.000000\n0.000000 0.000000 8.375125\nSr Ca W O\n4 2 2 12\ndirect\n0.000000 0.516291 0.254576 Sr\n0.500000 0.990695 0.248230 Sr\n0.000000 0.516291 0.745424 Sr\n0.500000 0.990695 0.751770 Sr\n0.500000 0.472758 0.000000 Ca\n0.000000 0.996899 0.500000 Ca\n0.000000 0.968128 0.000000 W\n0.500000 0.491447 0.500000 W\n0.269176 0.725857 0.500000 O\n0.264352 0.263610 0.500000 O\n0.000000 0.958413 0.232661 O\n0.000000 0.958413 0.767339 O\n0.500000 0.484238 0.732188 O\n0.222770 0.723579 0.000000 O\n0.730824 0.725857 0.500000 O\n0.777230 0.723579 0.000000 O\n0.755142 0.182701 0.000000 O\n0.735648 0.263610 0.500000 O\n0.500000 0.484238 0.267812 O\n0.244858 0.182701 0.000000 O\n",
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"elements": [
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"density": 5.57053023437481,
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"formula_full": "Sr4 Ca2 W2 O12",
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"updated_at": "2021-11-28T01:35:14.059000Z",
"spacegroup": 25
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{
"id": "mp-1105247",
"created_at": "2022-09-04T14:40:09.185181Z",
"structure_string": "Sr4 Ca2 W2 O12\n1.0\n5.838793 0.000000 -0.021440\n0.000000 5.945887 0.000000\n-0.006321 0.000000 8.290879\nSr Ca W O\n4 2 2 12\ndirect\n0.490377 0.041631 0.249079 Sr\n0.990377 0.458369 0.749079 Sr\n0.509623 0.958369 0.750921 Sr\n0.009623 0.541631 0.250921 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.415311 0.528189 0.727127 O\n0.915311 0.971811 0.227127 O\n0.584689 0.471811 0.272873 O\n0.084689 0.028189 0.772873 O\n0.230692 0.311828 0.458488 O\n0.730692 0.188172 0.958488 O\n0.769308 0.688172 0.541512 O\n0.269308 0.811828 0.041512 O\n0.316215 0.769120 0.451325 O\n0.816215 0.730880 0.951325 O\n0.683785 0.230880 0.548675 O\n0.183785 0.269120 0.048675 O\n",
"nsites": 20,
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"formula_full": "Sr4 Ca2 W2 O12",
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{
"id": "mp-18742",
"created_at": "2022-09-04T14:45:55.853107Z",
"structure_string": "Sr4 Ca2 W2 O12\n1.0\n5.838680 0.000000 0.000000\n0.000000 6.106644 0.000000\n0.000000 0.000000 8.365809\nSr Ca W O\n4 2 2 12\ndirect\n0.500000 0.795739 0.767627 Sr\n0.000000 0.204261 0.267627 Sr\n0.500000 0.795739 0.232373 Sr\n0.000000 0.204261 0.732373 Sr\n0.000000 0.724602 0.500000 Ca\n0.500000 0.275398 0.000000 Ca\n0.500000 0.234965 0.500000 W\n0.000000 0.765035 0.000000 W\n0.500000 0.217950 0.732628 O\n0.500000 0.217950 0.267372 O\n0.000000 0.782050 0.767372 O\n0.000000 0.782050 0.232628 O\n0.732985 0.998038 0.500000 O\n0.267015 0.998038 0.500000 O\n0.744601 0.444830 0.500000 O\n0.255399 0.444830 0.500000 O\n0.244601 0.555170 0.000000 O\n0.755399 0.555170 0.000000 O\n0.767015 0.001962 0.000000 O\n0.232985 0.001962 0.000000 O\n",
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"density": 5.51308279327778,
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"formula_full": "Sr4 Ca2 W2 O12",
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"formula_anonymous": "ABC2D6",
"energy": -155.68601057,
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"updated_at": "2021-11-28T01:37:10.176000Z",
"spacegroup": 59
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{
"id": "mp-1210468",
"created_at": "2022-09-04T14:47:07.443482Z",
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}