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{
"id": "mp-549580",
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"structure_string": "Sr2 Cu3 I2 O4\n1.0\n-2.842018 2.842018 8.741307\n2.842018 -2.842018 8.741307\n2.842018 2.842018 -8.741307\nSr Cu I O\n2 3 2 4\ndirect\n0.850601 0.850601 0.000000 Sr\n0.149399 0.149399 0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 I\n0.250000 0.750000 0.500000 I\n0.228653 0.771347 0.000000 O\n0.228653 0.228653 0.457306 O\n0.771347 0.771347 0.542694 O\n0.771347 0.228653 0.000000 O\n",
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"formula_full": "Sr2 Cu3 I2 O4",
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{
"id": "mp-504867",
"created_at": "2022-09-04T14:47:33.851862Z",
"structure_string": "Sr6 Cu2 Ir2 O12\n1.0\n4.890439 4.730182 0.000000\n-4.890439 4.730182 0.000000\n0.000000 0.124031 6.766276\nSr Cu Ir O\n6 2 2 12\ndirect\n0.601225 0.398775 0.750000 Sr\n0.398775 0.601225 0.250000 Sr\n0.108066 0.258217 0.620310 Sr\n0.741783 0.891934 0.879690 Sr\n0.891934 0.741783 0.379690 Sr\n0.258217 0.108066 0.120310 Sr\n0.808410 0.191590 0.250000 Cu\n0.191590 0.808410 0.750000 Cu\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.782861 0.101901 0.536795 O\n0.898099 0.217139 0.963205 O\n0.217139 0.898099 0.463205 O\n0.101901 0.782861 0.036795 O\n0.604669 0.970450 0.217148 O\n0.029550 0.395331 0.282852 O\n0.395331 0.029550 0.782852 O\n0.970450 0.604669 0.717148 O\n0.428460 0.278166 0.429910 O\n0.721834 0.571540 0.070090 O\n0.571540 0.721834 0.570090 O\n0.278166 0.428460 0.929910 O\n",
"nsites": 22,
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"elements": [
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"density": 6.520485831626734,
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"volume": 313.0440127145043,
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"formula_full": "Sr6 Cu2 Ir2 O12",
"formula_reduced": "Sr3CuIrO6",
"formula_anonymous": "ABC3D6",
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"updated_at": "2021-11-28T01:38:16.175000Z",
"spacegroup": 15
},
{
"id": "mp-1218745",
"created_at": "2022-09-04T14:46:06.074358Z",
"structure_string": "Sr12 Cu3 Ir6 O27\n1.0\n8.072841 0.000000 0.000000\n-0.005285 9.804173 0.000000\n-0.021681 -4.871436 8.561877\nSr Cu Ir O\n12 3 6 27\ndirect\n0.254482 0.693905 0.666852 Sr\n0.252475 0.329742 0.022962 Sr\n0.252498 0.988643 0.324118 Sr\n0.751966 0.026845 0.339020 Sr\n0.744728 0.670795 0.692809 Sr\n0.744060 0.316043 0.986877 Sr\n0.000985 0.004039 0.678165 Sr\n0.999499 0.321844 0.322752 Sr\n0.999440 0.675542 0.005165 Sr\n0.497035 0.006653 0.652975 Sr\n0.500516 0.358995 0.358810 Sr\n0.503547 0.641572 0.007191 Sr\n0.499988 0.999977 0.061813 Cu\n0.734209 0.725895 0.389122 Cu\n0.266097 0.389763 0.726411 Cu\n0.078800 0.661103 0.329688 Ir\n0.921082 0.333595 0.664594 Ir\n0.155734 0.998361 0.997127 Ir\n0.844150 0.997657 0.995788 Ir\n0.390658 0.662458 0.331147 Ir\n0.609267 0.333461 0.664280 Ir\n0.308990 0.155264 0.164485 O\n0.311876 0.840561 0.001622 O\n0.288482 0.005726 0.831955 O\n0.709918 0.995016 0.826519 O\n0.691245 0.159439 0.158107 O\n0.688665 0.842968 0.007579 O\n0.236943 0.643096 0.152046 O\n0.236784 0.846244 0.492175 O\n0.236254 0.502200 0.351816 O\n0.763985 0.496356 0.849351 O\n0.762931 0.154741 0.644755 O\n0.763294 0.354359 0.504979 O\n0.050692 0.178765 0.490409 O\n0.077360 0.501750 0.688531 O\n0.078245 0.318246 0.811635 O\n0.923617 0.684252 0.497322 O\n0.946769 0.487412 0.176191 O\n0.922132 0.808786 0.314165 O\n0.473789 0.173981 0.487791 O\n0.455505 0.506795 0.686703 O\n0.455957 0.319476 0.818784 O\n0.543436 0.684763 0.504887 O\n0.525351 0.483910 0.171853 O\n0.546463 0.816683 0.318811 O\n0.001074 0.994986 0.164820 O\n0.000409 0.832582 0.830167 O\n0.998618 0.162257 0.992476 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 6.928264212991583,
"density_atomic": 0.07083287802302542,
"volume": 677.65141470599,
"volume_molar": 8.501900428276262,
"formula_full": "Sr12 Cu3 Ir6 O27",
"formula_reduced": "Sr4CuIr2O9",
"formula_anonymous": "AB2C4D9",
"energy": -324.87047618,
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"updated_at": "2021-11-28T01:37:28.060000Z",
"spacegroup": 1
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{
"id": "mp-1043112",
"created_at": "2022-09-04T14:41:15.578765Z",
"structure_string": "Sr4 Cu4 Mo2 O14\n1.0\n12.946562 3.739194 0.000000\n-12.946562 3.739194 0.000000\n0.000000 3.714248 3.797274\nSr Cu Mo O\n4 4 2 14\ndirect\n0.374387 0.143108 0.010716 Sr\n0.627496 0.857067 0.024957 Sr\n0.857067 0.627496 0.024957 Sr\n0.143108 0.374387 0.010716 Sr\n0.437017 0.058705 0.523700 Cu\n0.563559 0.941699 0.513454 Cu\n0.941699 0.563559 0.513454 Cu\n0.058705 0.437017 0.523700 Cu\n0.837315 0.837315 0.413807 Mo\n0.154658 0.154658 0.535671 Mo\n0.202388 0.202388 0.116144 O\n0.834209 0.834209 0.029840 O\n0.675537 0.324226 0.022082 O\n0.327227 0.674477 0.514944 O\n0.674477 0.327227 0.514944 O\n0.324226 0.675537 0.022082 O\n0.173136 0.826206 0.021560 O\n0.828763 0.171505 0.516216 O\n0.171505 0.828763 0.516216 O\n0.826206 0.173136 0.021560 O\n0.787123 0.655645 0.575773 O\n0.202074 0.330755 0.505015 O\n0.330755 0.202074 0.505015 O\n0.655645 0.787123 0.575773 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-Mo-O-Sr",
"density": 4.609383804822428,
"density_atomic": 0.06527950562217968,
"volume": 367.6498431055158,
"volume_molar": 9.225162939888882,
"formula_full": "Sr4 Cu4 Mo2 O14",
"formula_reduced": "Sr2Cu2MoO7",
"formula_anonymous": "AB2C2D7",
"energy": -157.61411416,
"energy_per_atom": -6.567254756666667,
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"updated_at": "2021-11-28T01:35:13.761000Z",
"spacegroup": 8
},
{
"id": "mp-1079351",
"created_at": "2022-09-04T14:48:31.238892Z",
"structure_string": "Sr2 Cu1 Mo1 O6\n1.0\n-2.733533 2.733533 4.284866\n2.733533 -2.733533 4.284866\n2.733533 2.733533 -4.284866\nSr Cu Mo O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Mo\n0.708836 0.796294 0.505129 O\n0.291164 0.203706 0.494871 O\n0.796294 0.291164 0.087458 O\n0.203706 0.708836 0.912542 O\n0.227002 0.227002 0.000000 O\n0.772998 0.772998 0.000000 O\n",
"nsites": 10,
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],
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"density_atomic": 0.07808257399959986,
"volume": 128.06954852757858,
"volume_molar": 7.71252848302729,
"formula_full": "Sr2 Cu1 Mo1 O6",
"formula_reduced": "Sr2CuMoO6",
"formula_anonymous": "ABC2D6",
"energy": -71.63793362,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:55.159000Z",
"spacegroup": 87
},
{
"id": "mp-1044112",
"created_at": "2022-09-04T14:48:24.476484Z",
"structure_string": "Sr4 Cu4 Ni2 O14\n1.0\n-2.564988 2.597771 12.559192\n2.564988 -2.597771 12.559192\n2.564988 2.597771 -12.559192\nSr Cu Ni O\n4 4 2 14\ndirect\n0.146340 0.628621 0.472680 Sr\n0.853660 0.326340 0.482282 Sr\n0.655941 0.128621 0.482282 Sr\n0.344059 0.826340 0.472680 Sr\n0.060337 0.038391 0.979124 Cu\n0.939663 0.918787 0.978054 Cu\n0.559267 0.538391 0.978054 Cu\n0.440733 0.418787 0.979124 Cu\n0.677350 0.781623 0.958973 Ni\n0.322650 0.281623 0.104273 Ni\n0.336616 0.647600 0.484216 O\n0.663384 0.147600 0.310984 O\n0.825647 0.304450 0.978661 O\n0.174353 0.153014 0.478804 O\n0.825789 0.804450 0.478804 O\n0.174211 0.653014 0.978661 O\n0.325338 0.804941 0.976866 O\n0.674662 0.651528 0.479603 O\n0.328075 0.304941 0.479603 O\n0.671925 0.151528 0.976866 O\n0.698429 0.649100 0.985204 O\n0.301571 0.286776 0.950672 O\n0.163896 0.149100 0.950672 O\n0.836104 0.786776 0.985204 O\n",
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"density": 4.693013522113744,
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"volume": 334.7402168047597,
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"formula_full": "Sr4 Cu4 Ni2 O14",
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{
"id": "mp-1218506",
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"structure_string": "Sr4 Cu3 Ni1 O8\n1.0\n1.820678 -8.169870 0.000000\n1.820678 8.169870 0.000000\n0.000000 0.000000 7.876232\nSr Cu Ni O\n4 3 1 8\ndirect\n0.332464 0.667536 0.500000 Sr\n0.332671 0.667329 0.000000 Sr\n0.668385 0.331615 0.748389 Sr\n0.668385 0.331615 0.251611 Sr\n0.062600 0.937400 0.000000 Cu\n0.937995 0.062005 0.749163 Cu\n0.937995 0.062005 0.250837 Cu\n0.061572 0.938428 0.500000 Ni\n0.944418 0.055582 0.500000 O\n0.944489 0.055510 0.000000 O\n0.054637 0.945363 0.747813 O\n0.054637 0.945363 0.252187 O\n0.178937 0.821063 0.500000 O\n0.179907 0.820093 0.000000 O\n0.820453 0.179547 0.750180 O\n0.820453 0.179547 0.249820 O\n",
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"density": 5.157845164984198,
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"volume": 234.31321677393203,
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"formula_full": "Sr4 Cu3 Ni1 O8",
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"energy": -97.00450891,
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"updated_at": "2021-11-28T01:37:20.977000Z",
"spacegroup": 38
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{
"id": "mp-1179138",
"created_at": "2022-09-04T14:44:18.586740Z",
"structure_string": "Sr1 Cu3 Ni1 Se4\n1.0\n6.010561 0.000000 0.000000\n0.000000 6.010561 0.000000\n0.000000 0.000000 6.010561\nSr Cu Ni Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.223131 0.223131 0.223131 Se\n0.776869 0.776869 0.223131 Se\n0.223131 0.776869 0.776869 Se\n0.776869 0.223131 0.776869 Se\n",
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],
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"density": 4.992045034003431,
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"volume": 217.14259680289618,
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"formula_full": "Sr1 Cu3 Ni1 Se4",
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"formula_anonymous": "ABC3D4",
"energy": -39.221713,
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"updated_at": "2021-11-28T01:36:41.595000Z",
"spacegroup": 215
},
{
"id": "mp-1147566",
"created_at": "2022-09-04T14:43:40.557980Z",
"structure_string": "Sr2 Cu2 O2 F4\n1.0\n-2.899290 2.899290 3.926241\n2.899290 -2.899290 3.926241\n2.899290 2.899290 -3.926241\nSr Cu O F\n2 2 2 4\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n0.815978 0.315978 0.131957 F\n0.315978 0.184022 0.500000 F\n0.184022 0.684022 0.868043 F\n0.684022 0.815978 0.500000 F\n",
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"elements": [
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],
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"density": 5.161265423486702,
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"volume": 132.01408211512037,
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"formula_full": "Sr2 Cu2 O2 F4",
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"spacegroup": 140
},
{
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"structure_string": "Sr2 Cu1 O2 F2\n1.0\n-2.002986 2.002986 6.479237\n2.002986 -2.002986 6.479237\n2.002986 2.002986 -6.479237\nSr Cu O F\n2 1 2 2\ndirect\n0.365458 0.365458 0.000000 Sr\n0.634542 0.634542 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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"formula_full": "Sr2 Cu1 O2 F2",
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{
"id": "mp-1232334",
"created_at": "2022-09-04T14:42:59.305007Z",
"structure_string": "Sr3 Cu2 O4 F4\n1.0\n-1.905206 1.905206 11.690095\n1.905206 -1.905206 11.690095\n1.905206 1.905206 -11.690095\nSr Cu O F\n3 2 4 4\ndirect\n0.250000 0.750000 0.500000 Sr\n0.422462 0.922462 0.500000 Sr\n0.077538 0.577538 0.500000 Sr\n0.660061 0.160061 0.500000 Cu\n0.839939 0.339939 0.500000 Cu\n0.658317 0.658317 0.000000 O\n0.341683 0.341683 0.000000 O\n0.835618 0.835618 0.000000 O\n0.164382 0.164382 0.000000 O\n0.750000 0.250000 0.500000 F\n0.571467 0.071467 0.500000 F\n0.928533 0.428533 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Sr",
"density": 5.184615082098636,
"density_atomic": 0.0765916524407062,
"volume": 169.73129036567025,
"volume_molar": 7.862659399680753,
"formula_full": "Sr3 Cu2 O4 F4",
"formula_reduced": "Sr3Cu2(OF)4",
"formula_anonymous": "A2B3C4D4",
"energy": -74.28767835000001,
"energy_per_atom": -5.714436796153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.69167835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.150802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.136000Z",
"spacegroup": 119
},
{
"id": "mp-1218829",
"created_at": "2022-09-04T14:39:45.047888Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n-1.918311 2.206103 6.370201\n1.918311 -2.206103 6.370201\n1.918311 2.206103 -6.370201\nSr Cu O F\n2 1 2 2\ndirect\n0.653504 0.653504 0.000000 Sr\n0.350840 0.350840 0.000000 Sr\n0.000283 0.000283 0.000000 Cu\n0.761893 0.261893 0.500000 O\n0.004987 0.504987 0.500000 O\n0.239063 0.739063 0.500000 F\n0.489429 0.989429 0.500000 F\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Sr",
"density": 4.754913164231129,
"density_atomic": 0.06491425996587695,
"volume": 107.83454981508908,
"volume_molar": 9.277069111109975,
"formula_full": "Sr2 Cu1 O2 F2",
"formula_reduced": "Sr2Cu(OF)2",
"formula_anonymous": "AB2C2D2",
"energy": -40.18125319,
"energy_per_atom": -5.740179027142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.88325319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6407101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.993000Z",
"spacegroup": 44
}
]
}