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{
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{
"id": "mp-1516806",
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"structure_string": "Sr1 Cu1 Se4 O12\n1.0\n0.000000 -3.734917 -4.305619\n0.000000 -3.734917 4.305619\n-7.476773 0.000000 0.000000\nSr Cu Se O\n1 1 4 12\ndirect\n0.048597 0.951403 0.500000 Sr\n0.504891 0.495109 0.000000 Cu\n0.538485 0.974465 0.241999 Se\n0.538485 0.974465 0.758001 Se\n0.025535 0.461515 0.758001 Se\n0.025535 0.461515 0.241999 Se\n0.157126 0.222503 0.241912 O\n0.777497 0.842874 0.241912 O\n0.777497 0.842874 0.758088 O\n0.157126 0.222503 0.758088 O\n0.294340 0.705660 0.300314 O\n0.671683 0.328317 0.172206 O\n0.671683 0.328317 0.827794 O\n0.294340 0.705660 0.699686 O\n0.451475 0.894289 0.000000 O\n0.516669 0.052475 0.500000 O\n0.105711 0.548525 0.000000 O\n0.947525 0.483331 0.500000 O\n",
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"formula_full": "Sr1 Cu1 Se4 O12",
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{
"id": "mp-12444",
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"structure_string": "Sr2 Cu2 S2 F2\n1.0\n3.967775 0.000000 0.000000\n0.000000 3.967775 0.000000\n0.000000 0.000000 8.706646\nSr Cu S F\n2 2 2 2\ndirect\n0.000000 0.500000 0.829541 Sr\n0.500000 0.000000 0.170459 Sr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.660260 S\n0.000000 0.500000 0.339740 S\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "Sr2 Cu2 S2 F2",
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{
"id": "mp-1218268",
"created_at": "2022-09-04T14:43:23.978507Z",
"structure_string": "Sr1 Cu1 Si1\n1.0\n2.070197 -3.585686 0.000000\n2.070197 3.585686 0.000000\n0.000000 0.000000 4.664602\nSr Cu Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.500000 Si\n",
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"volume": 69.25139404451035,
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},
{
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"created_at": "2022-09-04T14:41:58.635397Z",
"structure_string": "Sr2 Cu2 Si2\n1.0\n2.047107 -3.545693 0.000000\n2.047107 3.545693 0.000000\n0.000000 0.000000 9.349139\nSr Cu Si\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.250000 Si\n0.666667 0.333333 0.750000 Si\n",
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"spacegroup": 194
},
{
"id": "mp-7877",
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"structure_string": "Sr1 Cu2 Si2\n1.0\n-2.094967 2.094967 4.975871\n2.094967 -2.094967 4.975871\n2.094967 2.094967 -4.975871\nSr Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.623195 0.623195 0.000000 Si\n0.376805 0.376805 0.000000 Si\n",
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{
"id": "mp-14862",
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"structure_string": "Sr4 Cu4 Si16 O40\n1.0\n7.445429 0.000000 0.000000\n0.000000 7.445429 0.000000\n0.000000 0.000000 15.928852\nSr Cu Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.590345 Cu\n0.000000 0.500000 0.909655 Cu\n0.000000 0.500000 0.409655 Cu\n0.500000 0.000000 0.090345 Cu\n0.180223 0.257636 0.651374 Si\n0.819777 0.742364 0.651374 Si\n0.257636 0.180223 0.848626 Si\n0.757636 0.319777 0.651374 Si\n0.242364 0.680223 0.651374 Si\n0.319777 0.757636 0.848626 Si\n0.680223 0.242364 0.848626 Si\n0.742364 0.819777 0.848626 Si\n0.319777 0.242364 0.348626 Si\n0.680223 0.757636 0.348626 Si\n0.242364 0.319777 0.151374 Si\n0.742364 0.180223 0.348626 Si\n0.257636 0.819777 0.348626 Si\n0.180223 0.742364 0.151374 Si\n0.819777 0.257636 0.151374 Si\n0.757636 0.680223 0.151374 Si\n0.263996 0.113810 0.587153 O\n0.736004 0.886190 0.587153 O\n0.113810 0.263996 0.912847 O\n0.613810 0.236004 0.587153 O\n0.386190 0.763996 0.587153 O\n0.236004 0.613810 0.912847 O\n0.763996 0.386190 0.912847 O\n0.886190 0.736004 0.912847 O\n0.236004 0.386190 0.412847 O\n0.763996 0.613810 0.412847 O\n0.386190 0.236004 0.087153 O\n0.886190 0.263996 0.412847 O\n0.113810 0.736004 0.412847 O\n0.263996 0.886190 0.087153 O\n0.736004 0.113810 0.087153 O\n0.248686 0.037483 0.368593 O\n0.613810 0.763996 0.087153 O\n0.748686 0.537483 0.631407 O\n0.462517 0.251314 0.868593 O\n0.962517 0.248686 0.631407 O\n0.037483 0.751314 0.631407 O\n0.248686 0.962517 0.868593 O\n0.751314 0.037483 0.868593 O\n0.537483 0.748686 0.868593 O\n0.715302 0.715302 0.250000 O\n0.784698 0.215302 0.250000 O\n0.215302 0.784698 0.250000 O\n0.284698 0.284698 0.250000 O\n0.784698 0.784698 0.750000 O\n0.715302 0.284698 0.750000 O\n0.284698 0.715302 0.750000 O\n0.215302 0.215302 0.750000 O\n0.962517 0.751314 0.131407 O\n0.748686 0.462517 0.131407 O\n0.251314 0.537483 0.131407 O\n0.462517 0.748686 0.368593 O\n0.537483 0.251314 0.368593 O\n0.037483 0.248686 0.131407 O\n0.751314 0.962517 0.368593 O\n0.251314 0.462517 0.631407 O\n",
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{
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{
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{
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"structure_string": "Sr2 Cu2 S2 O2\n1.0\n-1.904024 1.904024 9.590477\n1.904024 -1.904024 9.590477\n1.904024 1.904024 -9.590477\nSr Cu S O\n2 2 2 2\ndirect\n0.580750 0.580750 0.000000 Sr\n0.419250 0.419250 0.000000 Sr\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.822085 0.822085 0.000000 S\n0.177915 0.177915 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "mp-1196110",
"created_at": "2022-09-04T14:44:07.390425Z",
"structure_string": "Sr4 Cu4 Te8 O28\n1.0\n5.517772 0.000000 0.000000\n0.000000 7.235011 0.000000\n0.000000 0.000000 15.489982\nSr Cu Te O\n4 4 8 28\ndirect\n0.750000 0.773765 0.457921 Sr\n0.250000 0.226235 0.542079 Sr\n0.250000 0.773765 0.042079 Sr\n0.750000 0.226235 0.957921 Sr\n0.250000 0.738909 0.613664 Cu\n0.750000 0.261091 0.386336 Cu\n0.750000 0.738909 0.886336 Cu\n0.250000 0.261091 0.113664 Cu\n0.750000 0.991924 0.671281 Te\n0.250000 0.008076 0.328719 Te\n0.250000 0.991924 0.828719 Te\n0.750000 0.008076 0.171281 Te\n0.750000 0.486448 0.674789 Te\n0.250000 0.513552 0.325211 Te\n0.250000 0.486448 0.825211 Te\n0.750000 0.513552 0.174789 Te\n0.750000 0.232547 0.611485 O\n0.250000 0.767453 0.388515 O\n0.250000 0.232547 0.888515 O\n0.750000 0.767453 0.111485 O\n0.009526 0.540290 0.598557 O\n0.509526 0.459710 0.401443 O\n0.990474 0.540290 0.901443 O\n0.490474 0.459710 0.098557 O\n0.990474 0.459710 0.401443 O\n0.490474 0.540290 0.598557 O\n0.009526 0.459710 0.098557 O\n0.509526 0.540290 0.901443 O\n0.750000 0.756995 0.730467 O\n0.250000 0.243005 0.269533 O\n0.250000 0.756995 0.769533 O\n0.750000 0.243005 0.230467 O\n0.999959 0.923597 0.589448 O\n0.499959 0.076403 0.410552 O\n0.000041 0.923597 0.910552 O\n0.500041 0.076403 0.089448 O\n0.000041 0.076403 0.410552 O\n0.500041 0.923597 0.589448 O\n0.999959 0.076403 0.089448 O\n0.499959 0.923597 0.910552 O\n0.500000 0.105183 0.750000 O\n0.000000 0.894817 0.250000 O\n0.500000 0.894817 0.250000 O\n0.000000 0.105183 0.750000 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-O-Sr-Te",
"density": 5.567858865387296,
"density_atomic": 0.07115391761862072,
"volume": 618.377757298431,
"volume_molar": 8.46354067569152,
"formula_full": "Sr4 Cu4 Te8 O28",
"formula_reduced": "SrCuTe2O7",
"formula_anonymous": "ABC2D7",
"energy": -266.27793665,
"energy_per_atom": -6.0517712875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.04193665000005,
"band_gap": 0.2348999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9980294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.227000Z",
"spacegroup": 57
}
]
}