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{
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{
"id": "mp-1097778",
"created_at": "2022-09-04T14:46:03.832168Z",
"structure_string": "Sr4 Ti4 O10\n1.0\n-2.811910 2.813570 7.855659\n2.811910 -2.813570 7.855659\n2.811910 2.813570 -7.855659\nSr Ti O\n4 4 10\ndirect\n0.116421 0.631801 0.484620 Sr\n0.350105 0.868039 0.482066 Sr\n0.614028 0.131961 0.482066 Sr\n0.852818 0.368199 0.484620 Sr\n0.233502 0.250097 0.983405 Ti\n0.733307 0.749903 0.983405 Ti\n0.964925 0.000000 0.964925 Ti\n0.498329 0.500000 0.998329 Ti\n0.490322 0.506920 0.482913 O\n0.975992 0.493080 0.983401 O\n0.490322 0.007409 0.983401 O\n0.975992 0.992591 0.482913 O\n0.141489 0.120773 0.020716 O\n0.324861 0.378769 0.946091 O\n0.567322 0.621231 0.946091 O\n0.899943 0.879227 0.020716 O\n0.723837 0.756006 0.479843 O\n0.723837 0.243994 0.967831 O\n",
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"formula_full": "Sr4 Ti4 O10",
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"updated_at": "2021-11-28T01:37:18.841000Z",
"spacegroup": 44
},
{
"id": "mp-1076454",
"created_at": "2022-09-04T14:39:15.717488Z",
"structure_string": "Sr4 Ti4 O10\n1.0\n-2.824693 2.838586 7.920449\n2.824693 -2.838586 7.920449\n2.824693 2.838586 -7.920449\nSr Ti O\n4 4 10\ndirect\n0.899114 0.390873 0.515291 Sr\n0.100886 0.616177 0.491759 Sr\n0.375582 0.890873 0.491759 Sr\n0.624418 0.116177 0.515291 Sr\n0.000000 0.004213 0.004213 Ti\n0.500000 0.504213 0.004213 Ti\n0.710865 0.727136 0.938001 Ti\n0.289135 0.227136 0.016270 Ti\n0.255812 0.257883 0.502685 O\n0.744188 0.246873 0.002071 O\n0.255198 0.757883 0.002071 O\n0.744802 0.746873 0.502685 O\n0.897960 0.871192 0.031342 O\n0.102040 0.133383 0.973233 O\n0.339850 0.371192 0.973233 O\n0.660150 0.633383 0.031342 O\n0.572649 0.416270 0.488919 O\n0.427350 0.916270 0.843620 O\n",
"nsites": 18,
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"density": 4.588462881816368,
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"volume": 254.02888581849595,
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"formula_full": "Sr4 Ti4 O10",
"formula_reduced": "Sr2Ti2O5",
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"energy": -146.47241325000002,
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"updated_at": "2021-11-28T01:34:43.074000Z",
"spacegroup": 46
},
{
"id": "mp-1196423",
"created_at": "2022-09-04T14:40:05.414787Z",
"structure_string": "Sr4 Ti4 O8 F24\n1.0\n10.458404 0.000000 0.000000\n0.000000 6.174379 0.000000\n0.000000 4.663148 10.765371\nSr Ti O F\n4 4 8 24\ndirect\n0.716352 0.276787 0.554432 Sr\n0.216352 0.723213 0.945568 Sr\n0.283648 0.723213 0.445568 Sr\n0.783648 0.276787 0.054432 Sr\n0.530404 0.631843 0.751803 Ti\n0.030404 0.368157 0.748197 Ti\n0.469596 0.368157 0.248197 Ti\n0.969596 0.631843 0.251803 Ti\n0.681049 0.902704 0.998814 O\n0.181049 0.097296 0.501186 O\n0.318951 0.097296 0.001186 O\n0.818951 0.902704 0.498814 O\n0.936322 0.675582 0.907566 O\n0.436322 0.324418 0.592434 O\n0.063678 0.324418 0.092434 O\n0.563678 0.675582 0.407566 O\n0.631102 0.911754 0.698987 F\n0.131102 0.088246 0.801013 F\n0.368898 0.088246 0.301013 F\n0.868898 0.911754 0.198987 F\n0.647828 0.519602 0.662084 F\n0.147828 0.480398 0.837916 F\n0.352172 0.480398 0.337916 F\n0.852172 0.519602 0.162084 F\n0.914983 0.230897 0.673785 F\n0.414983 0.769103 0.826215 F\n0.085017 0.769103 0.326215 F\n0.585017 0.230897 0.173785 F\n0.929243 0.240346 0.897848 F\n0.429243 0.759654 0.602152 F\n0.070757 0.759654 0.102152 F\n0.570757 0.240346 0.397848 F\n0.935922 0.644547 0.700202 F\n0.435922 0.355453 0.799798 F\n0.064078 0.355453 0.299798 F\n0.564078 0.644547 0.200202 F\n0.632172 0.497813 0.894171 F\n0.132172 0.502187 0.605829 F\n0.367828 0.502187 0.105829 F\n0.867828 0.497813 0.394171 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"F"
],
"chemical_system": "F-O-Sr-Ti",
"density": 2.6894476680956716,
"density_atomic": 0.05754032250239552,
"volume": 695.1646820946254,
"volume_molar": 10.465948917386214,
"formula_full": "Sr4 Ti4 O8 F24",
"formula_reduced": "SrTi(OF3)2",
"formula_anonymous": "ABC2D6",
"energy": -232.16071296,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:49.122000Z",
"spacegroup": 14
},
{
"id": "mp-558553",
"created_at": "2022-09-04T14:48:08.136759Z",
"structure_string": "Sr4 Ti5 Si4 O22\n1.0\n2.841409 7.068252 0.000000\n-2.841409 7.068252 0.000000\n0.000000 4.970939 10.930398\nSr Ti Si O\n4 5 4 22\ndirect\n0.953765 0.953765 0.739638 Sr\n0.765080 0.765080 0.267265 Sr\n0.046235 0.046235 0.260362 Sr\n0.234920 0.234920 0.732735 Sr\n0.242356 0.757644 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.725480 0.725480 0.000756 Ti\n0.757644 0.242356 0.000000 Ti\n0.274520 0.274520 0.999244 Ti\n0.594304 0.594304 0.729385 Si\n0.157511 0.157511 0.453472 Si\n0.842489 0.842489 0.546528 Si\n0.405696 0.405696 0.270615 Si\n0.671701 0.202184 0.182199 O\n0.866389 0.345257 0.418227 O\n0.654743 0.133611 0.581773 O\n0.458238 0.957871 0.117933 O\n0.908002 0.908002 0.000020 O\n0.404843 0.404843 0.000976 O\n0.146666 0.146666 0.590562 O\n0.853334 0.853334 0.409438 O\n0.797816 0.328299 0.817801 O\n0.469255 0.469255 0.357198 O\n0.328299 0.797816 0.817801 O\n0.278665 0.278665 0.344782 O\n0.541762 0.042129 0.882067 O\n0.595157 0.595157 0.999024 O\n0.042129 0.541762 0.882067 O\n0.530745 0.530745 0.642802 O\n0.091998 0.091998 0.999980 O\n0.957871 0.458238 0.117933 O\n0.133611 0.654743 0.581773 O\n0.721335 0.721335 0.655218 O\n0.345257 0.866389 0.418227 O\n0.202184 0.671701 0.182199 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
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],
"chemical_system": "O-Si-Sr-Ti",
"density": 3.986917125483158,
"density_atomic": 0.07971798200344203,
"volume": 439.0477420576048,
"volume_molar": 7.554306580088767,
"formula_full": "Sr4 Ti5 Si4 O22",
"formula_reduced": "Sr4Ti5(Si2O11)2",
"formula_anonymous": "A4B4C5D22",
"energy": -298.1978276,
"energy_per_atom": -8.51993793142857,
"energy_above_hull": null,
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"band_gap": 1.9364000000000003,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.998000Z",
"spacegroup": 12
},
{
"id": "mp-572124",
"created_at": "2022-09-04T14:40:35.165628Z",
"structure_string": "Sr4 Ti8 O20\n1.0\n3.911083 -8.019991 0.000000\n3.911083 8.019991 0.000000\n0.000000 0.000000 12.229871\nSr Ti O\n4 8 20\ndirect\n0.394682 0.120871 0.381096 Sr\n0.879129 0.605318 0.381096 Sr\n0.120871 0.394682 0.381096 Sr\n0.605318 0.879129 0.381096 Sr\n0.237037 0.237037 0.055040 Ti\n0.238683 0.761317 0.231542 Ti\n0.000000 0.000000 0.256332 Ti\n0.761317 0.238683 0.231542 Ti\n0.500000 0.500000 0.247240 Ti\n0.633670 0.366330 0.058079 Ti\n0.762963 0.762963 0.055040 Ti\n0.366330 0.633670 0.058079 Ti\n0.740567 0.259433 0.397847 O\n0.123382 0.876618 0.253119 O\n0.500000 0.000000 0.246040 O\n0.246184 0.246184 0.221157 O\n0.000000 0.000000 0.070724 O\n0.000000 0.500000 0.246040 O\n0.753816 0.753816 0.221157 O\n0.256516 0.743484 0.077354 O\n0.192819 0.393502 0.994310 O\n0.377663 0.622337 0.221557 O\n0.622337 0.377663 0.221557 O\n0.606498 0.807181 0.994310 O\n0.807181 0.606498 0.994310 O\n0.393502 0.192819 0.994310 O\n0.876618 0.123382 0.253119 O\n0.743484 0.256516 0.077354 O\n0.500000 0.500000 0.395075 O\n0.259433 0.740567 0.397847 O\n0.500000 0.500000 0.084195 O\n0.000000 0.000000 0.402344 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 2.2799287512868105,
"density_atomic": 0.04170875179593779,
"volume": 767.2250696103696,
"volume_molar": 14.438554261857638,
"formula_full": "Sr4 Ti8 O20",
"formula_reduced": "SrTi2O5",
"formula_anonymous": "AB2C5",
"energy": -274.93926025,
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"updated_at": "2021-11-28T01:35:03.242000Z",
"spacegroup": 35
},
{
"id": "mp-680689",
"created_at": "2022-09-04T14:43:10.503694Z",
"structure_string": "Sr4 Ti8 O20\n1.0\n3.991424 -8.199063 0.000000\n3.991424 8.199063 0.000000\n0.000000 0.000000 11.555705\nSr Ti O\n4 8 20\ndirect\n0.500000 0.500000 0.387615 Sr\n0.230619 0.769381 0.395825 Sr\n0.769381 0.230619 0.395825 Sr\n0.000000 0.000000 0.363264 Sr\n0.397273 0.126899 0.246830 Ti\n0.602727 0.873101 0.246830 Ti\n0.873101 0.602727 0.246830 Ti\n0.126899 0.397273 0.246830 Ti\n0.714395 0.714395 0.068654 Ti\n0.285605 0.285605 0.068654 Ti\n0.123246 0.876754 0.042401 Ti\n0.876754 0.123246 0.042401 Ti\n0.811893 0.188107 0.933006 O\n0.715028 0.715028 0.228437 O\n0.328039 0.105810 0.399825 O\n0.365195 0.634805 0.268351 O\n0.863541 0.136459 0.221880 O\n0.357895 0.130723 0.076381 O\n0.500000 0.000000 0.267254 O\n0.130723 0.357895 0.076381 O\n0.642105 0.869277 0.076381 O\n0.894190 0.671961 0.399825 O\n0.634805 0.365195 0.268351 O\n0.000000 0.500000 0.267254 O\n0.136459 0.863541 0.221880 O\n0.188107 0.811893 0.933006 O\n0.105810 0.328039 0.399825 O\n0.284972 0.284972 0.228437 O\n0.671961 0.894190 0.399825 O\n0.500000 0.500000 0.014054 O\n0.000000 0.000000 0.015574 O\n0.869277 0.642105 0.076381 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 2.3127331777768294,
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"volume": 756.3425438442426,
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"formula_full": "Sr4 Ti8 O20",
"formula_reduced": "SrTi2O5",
"formula_anonymous": "AB2C5",
"energy": -274.12006598,
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"updated_at": "2021-11-28T01:35:59.439000Z",
"spacegroup": 35
},
{
"id": "mp-1218439",
"created_at": "2022-09-04T14:46:13.105843Z",
"structure_string": "Sr4 Tl1 Cu2 Bi1 O10\n1.0\n-2.644376 2.644376 9.132675\n2.644376 -2.644376 9.132675\n2.644376 2.644376 -9.132675\nSr Tl Cu Bi O\n4 1 2 1 10\ndirect\n0.352027 0.852027 0.500000 Sr\n0.852027 0.352027 0.500000 Sr\n0.147973 0.647973 0.500000 Sr\n0.647973 0.147973 0.500000 Sr\n0.500000 0.500000 0.000000 Tl\n0.752855 0.752855 0.000000 Cu\n0.247145 0.247145 0.000000 Cu\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.879593 0.879593 0.000000 O\n0.385948 0.385948 0.000000 O\n0.614052 0.614052 0.000000 O\n0.120407 0.120407 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Bi-Cu-O-Sr-Tl",
"density": 6.831535902846109,
"density_atomic": 0.07046413046531123,
"volume": 255.44911831220585,
"volume_molar": 8.546391930522208,
"formula_full": "Sr4 Tl1 Cu2 Bi1 O10",
"formula_reduced": "Sr4TlCu2BiO10",
"formula_anonymous": "ABC2D4E10",
"energy": -107.74153832,
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"updated_at": "2021-11-28T01:37:26.318000Z",
"spacegroup": 139
},
{
"id": "mp-1218464",
"created_at": "2022-09-04T14:41:52.890783Z",
"structure_string": "Sr4 Tl1 Fe2 O9\n1.0\n0.000000 2.735382 15.295661\n2.711193 0.000000 15.295661\n2.711193 2.735382 0.000000\nSr Tl Fe O\n4 1 2 9\ndirect\n0.582485 0.582012 0.417988 Sr\n0.417988 0.417515 0.582485 Sr\n0.705247 0.705313 0.294687 Sr\n0.294687 0.294753 0.705247 Sr\n0.026837 0.973163 0.026837 Tl\n0.148492 0.148743 0.851257 Fe\n0.851257 0.851508 0.148492 Fe\n0.062601 0.074873 0.925127 O\n0.925127 0.937399 0.062601 O\n0.642809 0.643221 0.857406 O\n0.143436 0.142594 0.356779 O\n0.356779 0.357191 0.143436 O\n0.857406 0.856564 0.642809 O\n0.212880 0.213139 0.786861 O\n0.786861 0.787120 0.212880 O\n0.455507 0.544493 0.455507 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Sr4 Tl1 Fe2 O9",
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"energy": -108.20884088,
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"updated_at": "2021-11-28T01:35:30.838000Z",
"spacegroup": 42
},
{
"id": "mp-1218552",
"created_at": "2022-09-04T14:44:21.213942Z",
"structure_string": "Sr4 Tl2 C1 O9\n1.0\n5.129877 0.000000 0.000000\n0.000000 5.083271 0.000000\n2.564938 2.541635 9.543098\nSr Tl C O\n4 2 1 9\ndirect\n0.611341 0.122350 0.777319 Sr\n0.113371 0.638906 0.773258 Sr\n0.388659 0.899668 0.222681 Sr\n0.886629 0.412164 0.226742 Sr\n0.252566 0.262591 0.494868 Tl\n0.747434 0.757459 0.505132 Tl\n0.000000 0.021702 0.000000 C\n0.141451 0.157510 0.717097 O\n0.858549 0.874608 0.282903 O\n0.749476 0.257030 0.501048 O\n0.250524 0.758078 0.498952 O\n0.634635 0.644014 0.730729 O\n0.365365 0.374743 0.269271 O\n0.218800 0.892485 0.000000 O\n0.781200 0.892485 0.000000 O\n0.000000 0.277207 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 248.85111974969496,
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"formula_full": "Sr4 Tl2 C1 O9",
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"energy": -103.37449781,
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}