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{
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{
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{
"id": "mp-560187",
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"structure_string": "Sr4 Cu4 As8 O28\n1.0\n8.380658 0.000000 0.000000\n0.000000 5.715857 0.000000\n0.000000 5.206107 13.045320\nSr Cu As O\n4 4 8 28\ndirect\n0.658725 0.491301 0.217340 Sr\n0.341275 0.508699 0.782660 Sr\n0.841275 0.491301 0.717340 Sr\n0.158725 0.508699 0.282660 Sr\n0.857980 0.824962 0.380752 Cu\n0.357980 0.175038 0.119248 Cu\n0.142020 0.175038 0.619248 Cu\n0.642020 0.824962 0.880752 Cu\n0.181436 0.830784 0.494667 As\n0.033157 0.904007 0.842893 As\n0.318564 0.830784 0.994667 As\n0.466843 0.904007 0.342893 As\n0.818564 0.169216 0.505333 As\n0.966843 0.095993 0.157107 As\n0.533157 0.095993 0.657107 As\n0.681436 0.169216 0.005333 As\n0.553680 0.341826 0.695285 O\n0.159330 0.598723 0.610477 O\n0.108758 0.813103 0.969776 O\n0.840670 0.401277 0.389523 O\n0.891242 0.186897 0.030224 O\n0.351855 0.140770 0.982025 O\n0.592022 0.221745 0.106642 O\n0.157437 0.994002 0.152714 O\n0.907978 0.221745 0.606642 O\n0.648145 0.859230 0.017975 O\n0.630819 0.826764 0.734584 O\n0.869181 0.826764 0.234584 O\n0.842563 0.005998 0.847286 O\n0.369181 0.173236 0.265416 O\n0.391242 0.813103 0.469776 O\n0.407978 0.778255 0.893358 O\n0.148145 0.140770 0.482025 O\n0.340670 0.598723 0.110477 O\n0.342563 0.994002 0.652714 O\n0.446320 0.658174 0.304715 O\n0.130819 0.173236 0.765416 O\n0.946320 0.341826 0.195285 O\n0.092022 0.778255 0.393358 O\n0.851855 0.859230 0.517975 O\n0.659330 0.401277 0.889523 O\n0.657437 0.005998 0.347286 O\n0.608758 0.186897 0.530224 O\n0.053680 0.658174 0.804715 O\n",
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"formula_full": "Sr4 Cu4 As8 O28",
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},
{
"id": "mp-1046272",
"created_at": "2022-09-04T14:41:28.729026Z",
"structure_string": "Sr4 Cu4 Bi2 O14\n1.0\n-2.564131 2.587324 13.769648\n2.564131 -2.587324 13.769648\n2.564131 2.587324 -13.769648\nSr Cu Bi O\n4 4 2 14\ndirect\n0.641382 0.617723 0.976715 Sr\n0.358618 0.335333 0.976341 Sr\n0.141008 0.117723 0.976341 Sr\n0.858992 0.835333 0.976715 Sr\n0.561583 0.038788 0.478550 Cu\n0.438417 0.916966 0.477205 Cu\n0.060239 0.538788 0.477205 Cu\n0.939761 0.416966 0.478550 Cu\n0.238319 0.750917 0.489236 Bi\n0.761681 0.250917 0.512598 Bi\n0.818522 0.678498 0.997019 O\n0.181478 0.178498 0.859976 O\n0.326014 0.302717 0.478638 O\n0.673986 0.152624 0.976703 O\n0.324079 0.802717 0.976703 O\n0.675921 0.652624 0.478638 O\n0.825387 0.802674 0.476869 O\n0.174613 0.651482 0.977287 O\n0.825805 0.302674 0.977287 O\n0.174195 0.151482 0.476869 O\n0.177034 0.644873 0.480470 O\n0.822966 0.303436 0.467838 O\n0.664402 0.144873 0.467838 O\n0.335598 0.803436 0.480470 O\n",
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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",
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{
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"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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{
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"structure_string": "Sr4 Cu4 O10\n1.0\n-2.759173 2.764489 7.953017\n2.759173 -2.764489 7.953017\n2.759173 2.764489 -7.953017\nSr Cu O\n4 4 10\ndirect\n0.386312 0.885384 0.490410 Sr\n0.605026 0.114616 0.500929 Sr\n0.886312 0.395902 0.500929 Sr\n0.105026 0.604098 0.490410 Sr\n0.994775 0.000000 0.994775 Cu\n0.494775 0.500000 0.994775 Cu\n0.775825 0.806430 0.082255 Cu\n0.275825 0.193570 0.969395 Cu\n0.752186 0.752371 0.495453 O\n0.743081 0.247629 0.999815 O\n0.252186 0.756734 0.999815 O\n0.243081 0.243266 0.495453 O\n0.850689 0.829752 0.957250 O\n0.127499 0.170248 0.020937 O\n0.350689 0.393438 0.020937 O\n0.627499 0.606562 0.957250 O\n0.100607 0.889105 0.489712 O\n0.600607 0.110895 0.211502 O\n",
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"spacegroup": 46
},
{
"id": "mp-21129",
"created_at": "2022-09-04T14:41:29.326229Z",
"structure_string": "Sr4 Cu4 O10\n1.0\n3.751516 0.000000 0.000000\n0.000000 5.546530 0.000000\n0.000000 0.000000 11.037505\nSr Cu O\n4 4 10\ndirect\n0.500000 0.213043 0.865036 Sr\n0.500000 0.786957 0.134964 Sr\n0.500000 0.713043 0.634964 Sr\n0.500000 0.286957 0.365036 Sr\n0.000000 0.242208 0.622557 Cu\n0.000000 0.757792 0.377443 Cu\n0.000000 0.742208 0.877443 Cu\n0.000000 0.257792 0.122557 Cu\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.982486 0.730768 O\n0.000000 0.017514 0.269232 O\n0.000000 0.482486 0.769232 O\n0.000000 0.517514 0.230768 O\n0.500000 0.207112 0.596238 O\n0.500000 0.792888 0.403762 O\n0.500000 0.292888 0.096238 O\n0.500000 0.707112 0.903762 O\n",
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"formula_full": "Sr4 Cu4 O10",
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{
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"created_at": "2022-09-04T14:40:38.585136Z",
"structure_string": "Sr4 Cu4 P8 O28\n1.0\n8.208940 0.000000 0.000000\n0.000000 5.500111 0.000000\n0.000000 5.285934 12.596297\nSr Cu P O\n4 4 8 28\ndirect\n0.656312 0.992224 0.718673 Sr\n0.156312 0.007776 0.781327 Sr\n0.343688 0.007776 0.281327 Sr\n0.843688 0.992224 0.218673 Sr\n0.854420 0.325790 0.887317 Cu\n0.354420 0.674210 0.612683 Cu\n0.145580 0.674210 0.112683 Cu\n0.645580 0.325790 0.387317 Cu\n0.963011 0.594703 0.661398 P\n0.463011 0.405297 0.838602 P\n0.036989 0.405297 0.338602 P\n0.536989 0.594703 0.161398 P\n0.693757 0.669187 0.512183 P\n0.193757 0.330813 0.987817 P\n0.306243 0.330813 0.487817 P\n0.806243 0.669187 0.012183 P\n0.139745 0.519028 0.651252 O\n0.639745 0.480972 0.848748 O\n0.860255 0.480972 0.348748 O\n0.360255 0.519028 0.151252 O\n0.941698 0.821380 0.697648 O\n0.441698 0.178620 0.802352 O\n0.058302 0.178620 0.302352 O\n0.558302 0.821380 0.197648 O\n0.875740 0.337884 0.734690 O\n0.375740 0.662116 0.765310 O\n0.124260 0.662116 0.265310 O\n0.624260 0.337884 0.234690 O\n0.883417 0.682647 0.544795 O\n0.383417 0.317353 0.955205 O\n0.116583 0.317353 0.455205 O\n0.616583 0.682647 0.044795 O\n0.906230 0.726978 0.097355 O\n0.406230 0.273022 0.402645 O\n0.093770 0.273022 0.902645 O\n0.593770 0.726978 0.597355 O\n0.835985 0.380641 0.023416 O\n0.335985 0.619359 0.476584 O\n0.164015 0.619359 0.976584 O\n0.664015 0.380641 0.523416 O\n0.822580 0.878002 0.901048 O\n0.322580 0.121998 0.598952 O\n0.177420 0.121998 0.098952 O\n0.677420 0.878002 0.401048 O\n",
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{
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"structure_string": "Sr4 Cu4 Sb2 O14\n1.0\n-2.588314 2.618103 13.277662\n2.588314 -2.618103 13.277662\n2.588314 2.618103 -13.277662\nSr Cu Sb O\n4 4 2 14\ndirect\n0.638698 0.618131 0.978526 Sr\n0.361302 0.339827 0.979433 Sr\n0.139606 0.118131 0.979433 Sr\n0.860394 0.839827 0.978526 Sr\n0.561772 0.038228 0.480395 Cu\n0.438228 0.918623 0.476456 Cu\n0.057833 0.538228 0.476456 Cu\n0.942167 0.418623 0.480395 Cu\n0.233576 0.768766 0.502342 Sb\n0.766424 0.268766 0.535191 Sb\n0.864390 0.647563 0.011953 O\n0.135610 0.147563 0.783172 O\n0.326245 0.304105 0.480654 O\n0.673755 0.154408 0.977860 O\n0.323452 0.804105 0.977860 O\n0.676548 0.654408 0.480654 O\n0.826642 0.803232 0.478765 O\n0.173358 0.652122 0.976590 O\n0.824467 0.303232 0.976590 O\n0.175533 0.152122 0.478765 O\n0.188030 0.651365 0.488659 O\n0.811970 0.300629 0.463335 O\n0.662706 0.151365 0.463335 O\n0.337294 0.800629 0.488659 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Cu-O-Sb-Sr",
"density": 4.946861222974733,
"density_atomic": 0.06668466161379076,
"volume": 359.9028535077198,
"volume_molar": 9.030773515621451,
"formula_full": "Sr4 Cu4 Sb2 O14",
"formula_reduced": "Sr2Cu2SbO7",
"formula_anonymous": "AB2C2D7",
"energy": -143.33330768,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -133.71530768,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:29.472000Z",
"spacegroup": 46
},
{
"id": "mp-14862",
"created_at": "2022-09-04T14:42:21.301053Z",
"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",
"nsites": 64,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Cu-O-Si-Sr",
"density": 3.185668815656834,
"density_atomic": 0.07247964270962674,
"volume": 883.0065602889558,
"volume_molar": 8.308734059474247,
"formula_full": "Sr4 Cu4 Si16 O40",
"formula_reduced": "SrCu(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -500.83533201,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -473.35533201,
"band_gap": 1.0593000000000004,
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"is_magnetic": true,
"total_magnetization": 4.0774874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.619000Z",
"spacegroup": 130
},
{
"id": "mp-1046211",
"created_at": "2022-09-04T14:42:02.956632Z",
"structure_string": "Sr4 Cu4 Sn2 O14\n1.0\n-2.586849 2.599757 13.108323\n2.586849 -2.599757 13.108323\n2.586849 2.599757 -13.108323\nSr Cu Sn O\n4 4 2 14\ndirect\n0.636790 0.619231 0.973731 Sr\n0.363210 0.336940 0.982441 Sr\n0.145500 0.119231 0.982441 Sr\n0.854500 0.836940 0.973731 Sr\n0.561521 0.038290 0.479783 Cu\n0.438479 0.918263 0.476769 Cu\n0.058507 0.538290 0.476769 Cu\n0.941493 0.418263 0.479783 Cu\n0.205403 0.776926 0.482328 Sn\n0.794597 0.276926 0.571523 Sn\n0.819982 0.674258 0.994240 O\n0.180018 0.174258 0.854275 O\n0.325870 0.303725 0.479513 O\n0.674130 0.153643 0.977855 O\n0.324213 0.803725 0.977855 O\n0.675787 0.653643 0.479513 O\n0.825828 0.803821 0.477514 O\n0.174172 0.651686 0.977993 O\n0.826307 0.303821 0.977993 O\n0.173693 0.151686 0.477514 O\n0.204189 0.639228 0.487087 O\n0.795811 0.282897 0.435038 O\n0.652141 0.139228 0.435038 O\n0.347859 0.782897 0.487087 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-O-Sn-Sr",
"density": 5.020259196580744,
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"volume": 352.6232635467794,
"volume_molar": 8.84811220137201,
"formula_full": "Sr4 Cu4 Sn2 O14",
"formula_reduced": "Sr2Cu2SnO7",
"formula_anonymous": "AB2C2D7",
"energy": -144.64369667,
"energy_per_atom": -6.026820694583333,
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"updated_at": "2021-11-28T01:35:39.187000Z",
"spacegroup": 46
}
]
}