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{
"id": "mp-1218464",
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"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",
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{
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},
{
"id": "mp-1218860",
"created_at": "2022-09-04T14:43:47.355608Z",
"structure_string": "Sr6 Tl3 Cu3 O16\n1.0\n2.828826 7.904180 0.000000\n-2.828826 7.904180 0.000000\n0.000000 5.266133 8.919667\nSr Tl Cu O\n6 3 3 16\ndirect\n0.262487 0.262487 0.708592 Sr\n0.598418 0.598418 0.704444 Sr\n0.932018 0.932018 0.707814 Sr\n0.401582 0.401582 0.295556 Sr\n0.737513 0.737513 0.291408 Sr\n0.067982 0.067982 0.292186 Sr\n0.681628 0.681628 0.000081 Tl\n0.000000 0.000000 0.000000 Tl\n0.318372 0.318372 0.999919 Tl\n0.500000 0.500000 0.500000 Cu\n0.833359 0.833359 0.500949 Cu\n0.166641 0.166641 0.499051 Cu\n0.412021 0.412021 0.766887 O\n0.743465 0.743465 0.766875 O\n0.078204 0.078204 0.765097 O\n0.587979 0.587979 0.233113 O\n0.921796 0.921796 0.234903 O\n0.256535 0.256535 0.233125 O\n0.167029 0.665384 0.500783 O\n0.500000 0.000000 0.500000 O\n0.832971 0.334616 0.499217 O\n0.665384 0.167029 0.500783 O\n0.000000 0.500000 0.500000 O\n0.334616 0.832971 0.499217 O\n0.169186 0.169186 0.000308 O\n0.830814 0.830814 0.999692 O\n0.620123 0.379877 0.000000 O\n0.379877 0.620123 0.000000 O\n",
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"density_atomic": 0.07019664209476897,
"volume": 398.8794786251827,
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"formula_full": "Sr6 Tl3 Cu3 O16",
"formula_reduced": "Sr6Tl3Cu3O16",
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"updated_at": "2021-11-28T01:36:16.357000Z",
"spacegroup": 12
},
{
"id": "mp-620290",
"created_at": "2022-09-04T14:46:29.214218Z",
"structure_string": "Sr2 Tl1 Cu1 O5\n1.0\n3.740781 0.000000 0.000000\n0.000000 3.740781 0.000000\n0.000000 0.000000 9.120042\nSr Tl Cu O\n2 1 1 5\ndirect\n0.500000 0.500000 0.286085 Sr\n0.500000 0.500000 0.713915 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.231185 O\n0.000000 0.000000 0.768815 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"elements": [
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"density": 6.807183418489958,
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"volume": 127.6207832330289,
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"formula_full": "Sr2 Tl1 Cu1 O5",
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"energy": -52.45779836000001,
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"spacegroup": 123
},
{
"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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],
"chemical_system": "C-O-Sr-Tl",
"density": 6.107312425431588,
"density_atomic": 0.0642954711881284,
"volume": 248.85111974969496,
"volume_molar": 9.366352946351745,
"formula_full": "Sr4 Tl2 C1 O9",
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"updated_at": "2021-11-28T01:36:36.427000Z",
"spacegroup": 44
},
{
"id": "mp-1516251",
"created_at": "2022-09-04T14:47:07.931236Z",
"structure_string": "Sr1 Ti4 Sn1 O12\n1.0\n5.511266 0.000000 0.000000\n0.000000 5.511266 0.000000\n0.000000 0.000000 7.777718\nSr Ti Sn O\n1 4 1 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.750112 Ti\n0.000000 0.500000 0.249888 Ti\n0.500000 0.000000 0.750112 Ti\n0.500000 -0.000000 0.249888 Ti\n0.500000 0.500000 0.000000 Sn\n0.253347 0.253347 0.753805 O\n0.253347 0.253347 0.246195 O\n0.746653 0.746653 0.753805 O\n0.746653 0.746653 0.246195 O\n0.746653 0.253347 0.753805 O\n0.746653 0.253347 0.246195 O\n0.253347 0.746653 0.753805 O\n0.253347 0.746653 0.246195 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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],
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"density": 4.145645414664509,
"density_atomic": 0.07619343744631914,
"volume": 236.24081815027196,
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"formula_full": "Sr1 Ti4 Sn1 O12",
"formula_reduced": "SrTi4SnO12",
"formula_anonymous": "ABC4D12",
"energy": -145.92611320000003,
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"updated_at": "2021-11-28T01:37:51.208000Z",
"spacegroup": 123
},
{
"id": "mp-1519075",
"created_at": "2022-09-04T14:42:18.361620Z",
"structure_string": "Sr2 Ti1 Sn1 O6\n1.0\n0.000000 -4.029268 -4.029268\n4.029268 0.000000 -4.029268\n4.029268 -4.029268 0.000000\nSr Ti Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.744109 0.255891 0.255891 O\n0.255891 0.744109 0.744109 O\n0.744109 0.255891 0.744109 O\n0.255891 0.744109 0.255891 O\n0.744109 0.744109 0.255891 O\n0.255891 0.255891 0.744109 O\n",
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"volume": 130.83033692263987,
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"formula_full": "Sr2 Ti1 Sn1 O6",
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"energy": -75.69796923,
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},
{
"id": "mp-1204561",
"created_at": "2022-09-04T14:44:04.740372Z",
"structure_string": "Sr6 Ti2 Si8 O30\n1.0\n7.703121 0.000000 0.000000\n0.000000 7.820070 0.000000\n0.000000 2.591823 10.940514\nSr Ti Si O\n6 2 8 30\ndirect\n0.250000 0.644952 0.106083 Sr\n0.750000 0.355048 0.893917 Sr\n0.250000 0.292421 0.411950 Sr\n0.750000 0.707579 0.588050 Sr\n0.750000 0.604144 0.259358 Sr\n0.250000 0.395856 0.740642 Sr\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.045910 0.874715 0.301599 Si\n0.545910 0.125285 0.698401 Si\n0.954090 0.125285 0.698401 Si\n0.454090 0.874715 0.301599 Si\n0.960692 0.256261 0.199740 Si\n0.460692 0.743739 0.800260 Si\n0.039308 0.743739 0.800260 Si\n0.539308 0.256261 0.199740 Si\n0.250000 0.809036 0.309124 O\n0.750000 0.190964 0.690876 O\n0.972614 0.853553 0.168799 O\n0.472614 0.146447 0.831201 O\n0.027386 0.146447 0.831201 O\n0.527386 0.853553 0.168799 O\n0.938130 0.749492 0.409389 O\n0.438130 0.250508 0.590611 O\n0.061870 0.250508 0.590611 O\n0.561870 0.749492 0.409389 O\n0.043822 0.086964 0.303642 O\n0.543822 0.913036 0.696358 O\n0.956178 0.913036 0.696358 O\n0.456178 0.086964 0.303642 O\n0.041620 0.431331 0.229964 O\n0.541620 0.568669 0.770036 O\n0.958380 0.568669 0.770036 O\n0.458380 0.431331 0.229964 O\n0.989972 0.226423 0.061290 O\n0.489972 0.773577 0.938710 O\n0.010028 0.773577 0.938710 O\n0.510028 0.226423 0.061290 O\n0.750000 0.263099 0.226097 O\n0.250000 0.736901 0.773903 O\n0.250000 0.980424 0.020157 O\n0.750000 0.019576 0.979843 O\n0.750000 0.595718 0.022274 O\n0.250000 0.404282 0.977726 O\n0.250000 0.569918 0.500011 O\n0.750000 0.430082 0.499989 O\n",
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"density": 3.3413105029400736,
"density_atomic": 0.06979796249299905,
"volume": 659.0450259148172,
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"formula_full": "Sr6 Ti2 Si8 O30",
"formula_reduced": "Sr3TiSi4O15",
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"energy": -353.58346648,
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"updated_at": "2021-11-28T01:36:29.737000Z",
"spacegroup": 11
},
{
"id": "mp-559208",
"created_at": "2022-09-04T14:47:25.571781Z",
"structure_string": "Sr2 Ti2 Si4 O14\n1.0\n2.705697 -7.345855 0.000000\n2.705697 7.345855 0.000000\n0.000000 0.000000 7.148409\nSr Ti Si O\n2 2 4 14\ndirect\n0.198791 0.801209 0.750000 Sr\n0.801209 0.198791 0.250000 Sr\n0.109048 0.890952 0.250000 Ti\n0.890952 0.109048 0.750000 Ti\n0.391563 0.608437 0.475005 Si\n0.391563 0.608437 0.024995 Si\n0.608437 0.391563 0.975005 Si\n0.608437 0.391563 0.524995 Si\n0.638569 0.361431 0.750000 O\n0.994747 0.005253 0.250000 O\n0.403753 0.096735 0.061586 O\n0.403753 0.096735 0.438414 O\n0.096735 0.403753 0.938414 O\n0.361431 0.638569 0.250000 O\n0.596247 0.903265 0.938414 O\n0.903265 0.596247 0.061586 O\n0.500000 0.500000 0.500000 O\n0.596247 0.903265 0.561586 O\n0.903265 0.596247 0.438414 O\n0.005253 0.994747 0.750000 O\n0.096735 0.403753 0.561586 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-558553",
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"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",
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"elements": [
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"volume": 439.0477420576048,
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"formula_full": "Sr12 Ti4 Si16 O61",
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{
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}