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{
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"structure_string": "Sr6 Ti6 N10\n1.0\n5.958943 -0.359134 -0.149459\n-1.121669 7.870438 -0.098737\n-2.096377 -3.178940 7.826652\nSr Ti N\n6 6 10\ndirect\n0.749833 0.433912 0.596814 Sr\n0.250167 0.566088 0.403186 Sr\n0.653355 0.845927 0.884903 Sr\n0.346645 0.154073 0.115097 Sr\n0.685520 0.680285 0.224607 Sr\n0.314480 0.319715 0.775393 Sr\n0.902028 0.311468 0.970649 Ti\n0.097972 0.688532 0.029351 Ti\n0.705581 0.986953 0.595306 Ti\n0.294419 0.013047 0.404694 Ti\n0.093486 0.872319 0.695126 Ti\n0.906514 0.127681 0.304874 Ti\n0.989801 0.093036 0.819669 N\n0.010199 0.906964 0.180331 N\n0.743434 0.732866 0.540676 N\n0.256566 0.267134 0.459324 N\n0.774860 0.509850 0.917384 N\n0.225140 0.490150 0.082616 N\n0.374567 0.943148 0.618066 N\n0.625433 0.056852 0.381934 N\n0.190654 0.753081 0.850260 N\n0.809346 0.246919 0.149740 N\n",
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{
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"created_at": "2022-09-04T14:43:41.207624Z",
"structure_string": "Sr6 Ti6 O18\n1.0\n2.814427 -4.874731 0.000000\n2.814427 4.874731 0.000000\n0.000000 0.000000 13.886038\nSr Ti O\n6 6 18\ndirect\n0.333333 0.666667 0.100719 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666667 0.399281 Sr\n0.666667 0.333333 0.600719 Sr\n0.666667 0.333333 0.899281 Sr\n0.333333 0.666667 0.846060 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.653940 Ti\n0.666667 0.333333 0.153940 Ti\n0.666667 0.333333 0.346060 Ti\n0.164675 0.835325 0.918435 O\n0.164675 0.835325 0.581565 O\n0.021871 0.510935 0.750000 O\n0.489065 0.978129 0.750000 O\n0.164675 0.329350 0.918435 O\n0.164675 0.329350 0.581565 O\n0.489065 0.510935 0.750000 O\n0.329350 0.164675 0.081565 O\n0.329350 0.164675 0.418435 O\n0.670650 0.835325 0.581565 O\n0.670650 0.835325 0.918435 O\n0.510935 0.489065 0.250000 O\n0.510935 0.021871 0.250000 O\n0.835325 0.670650 0.418435 O\n0.835325 0.670650 0.081565 O\n0.978129 0.489065 0.250000 O\n0.835325 0.164675 0.418435 O\n0.835325 0.164675 0.081565 O\n",
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"formula_full": "Sr6 Ti6 O18",
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"spacegroup": 194
},
{
"id": "mp-1188539",
"created_at": "2022-09-04T14:46:53.792291Z",
"structure_string": "Sr6 Tl10\n1.0\n5.385443 4.296089 0.000000\n-5.385443 4.296089 0.000000\n0.000000 0.000000 11.585532\nSr Tl\n6 10\ndirect\n0.608586 0.608586 0.750000 Sr\n0.391414 0.391414 0.250000 Sr\n0.793216 0.206784 0.000000 Sr\n0.793216 0.206784 0.500000 Sr\n0.206784 0.793216 0.000000 Sr\n0.206784 0.793216 0.500000 Sr\n0.013681 0.013681 0.250000 Tl\n0.986319 0.986319 0.750000 Tl\n0.917471 0.521287 0.250000 Tl\n0.478713 0.082529 0.750000 Tl\n0.082529 0.478713 0.750000 Tl\n0.521287 0.917471 0.250000 Tl\n0.693011 0.693011 0.042076 Tl\n0.306989 0.306989 0.957924 Tl\n0.693011 0.693011 0.457924 Tl\n0.306989 0.306989 0.542076 Tl\n",
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"density": 7.959137309768908,
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"formula_full": "Sr6 Tl10",
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"spacegroup": 63
},
{
"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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"formula_full": "Sr6 Tl3 Cu3 O16",
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"spacegroup": 12
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{
"id": "mp-982013",
"created_at": "2022-09-04T14:41:56.663476Z",
"structure_string": "Sr6 Tm2\n1.0\n4.024097 -6.969940 0.000000\n4.024097 6.969940 0.000000\n0.000000 0.000000 6.578367\nSr Tm\n6 2\ndirect\n0.171836 0.343672 0.250000 Sr\n0.656328 0.828164 0.250000 Sr\n0.171836 0.828164 0.250000 Sr\n0.828164 0.656328 0.750000 Sr\n0.343672 0.171836 0.750000 Sr\n0.828164 0.171836 0.750000 Sr\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
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"volume": 369.016320881381,
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"formula_full": "Sr6 Tm2",
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{
"id": "mp-720205",
"created_at": "2022-09-04T14:47:09.572828Z",
"structure_string": "Sr6 Tm6 Al8 Si16 N34 O8\n1.0\n6.090356 0.000000 0.000000\n2.651842 5.845339 0.000000\n1.001440 1.127452 28.483632\nSr Tm Al Si N O\n6 6 8 16 34 8\ndirect\n0.392833 0.323283 0.622235 Sr\n0.354133 0.250844 0.962887 Sr\n0.227713 0.378762 0.297918 Sr\n0.697291 0.583983 0.450304 Sr\n0.670865 0.727528 0.125896 Sr\n0.685733 0.608701 0.790741 Sr\n0.223249 0.400715 0.080137 Tm\n0.377583 0.141215 0.415502 Tm\n0.446801 0.163999 0.743133 Tm\n0.765424 0.554335 0.925393 Tm\n0.733186 0.636306 0.569251 Tm\n0.624311 0.795607 0.244859 Tm\n0.680493 0.235980 0.199958 Al\n0.657665 0.139821 0.518798 Al\n0.884052 0.802913 0.689988 Al\n0.753755 0.870236 0.347539 Al\n0.882608 0.809200 0.012870 Al\n0.357338 0.840709 0.679022 Al\n0.374782 0.752111 0.352063 Al\n0.359834 0.817348 0.023027 Al\n0.965242 0.042664 0.758065 Si\n0.998238 0.957431 0.934334 Si\n0.669385 0.145837 0.851109 Si\n0.148592 0.159861 0.517860 Si\n0.239865 0.156987 0.186829 Si\n0.998309 0.991187 0.427056 Si\n0.141889 0.200718 0.850155 Si\n0.061430 0.018912 0.098808 Si\n0.220550 0.577509 0.527863 Si\n0.199910 0.663632 0.191574 Si\n0.250801 0.565128 0.871340 Si\n0.850681 0.392606 0.672905 Si\n0.768809 0.343160 0.349580 Si\n0.801138 0.387510 0.033878 Si\n0.987906 0.944308 0.605049 Si\n0.104691 0.913200 0.277673 Si\n0.478378 0.499859 0.027625 N\n0.067272 0.175157 0.909916 N\n0.667603 0.340370 0.986655 N\n0.941413 0.116749 0.818473 N\n0.121515 0.125922 0.583150 N\n0.890844 0.295335 0.610966 N\n0.961253 0.058057 0.488406 N\n0.212157 0.084835 0.245895 N\n0.828166 0.101384 0.307315 N\n0.862485 0.302508 0.091066 N\n0.764447 0.288799 0.724000 N\n0.962096 0.254649 0.394837 N\n0.060536 0.493163 0.684703 N\n0.742068 0.602961 0.323743 N\n0.999125 0.491852 0.011477 N\n0.040255 0.501401 0.847433 N\n0.036399 0.460377 0.508770 N\n0.126938 0.451964 0.165408 N\n0.193759 0.686001 0.922730 N\n0.110693 0.681542 0.579679 N\n0.024076 0.742087 0.242865 N\n0.995241 0.813732 0.072941 N\n0.105156 0.973092 0.161164 N\n0.814024 0.875908 0.751788 N\n0.781151 0.911096 0.409091 N\n0.553842 0.432054 0.866861 N\n0.523407 0.461342 0.524732 N\n0.514398 0.556541 0.200233 N\n0.440854 0.089550 0.826483 N\n0.441782 0.031347 0.497943 N\n0.551546 0.045690 0.180373 N\n0.329681 0.008469 0.070644 N\n0.260682 0.922382 0.738963 N\n0.292854 0.820106 0.414940 N\n0.712740 0.006050 0.578051 O\n0.745161 0.982903 0.901667 O\n0.657764 0.174232 0.266487 O\n0.559991 0.979868 0.672717 O\n0.434748 0.013798 0.341203 O\n0.591065 0.847563 0.985177 O\n0.568852 0.589751 0.651247 O\n0.476496 0.415311 0.364748 O\n",
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"density": 4.599570771357809,
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"volume_molar": 7.828959532038984,
"formula_full": "Sr6 Tm6 Al8 Si16 N34 O8",
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"energy": -589.6831657399999,
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"spacegroup": 1
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{
"id": "mp-667349",
"created_at": "2022-09-04T14:39:14.921991Z",
"structure_string": "Sr6 U22 O72\n1.0\n6.790202 0.000000 0.000000\n0.000000 8.478872 0.000000\n0.000000 0.000000 28.802583\nSr U O\n6 22 72\ndirect\n0.763845 0.000000 0.500000 Sr\n0.236155 0.500000 0.000000 Sr\n0.317489 0.500000 0.145157 Sr\n0.317489 0.500000 0.854843 Sr\n0.682511 0.000000 0.645157 Sr\n0.682511 0.000000 0.354843 Sr\n0.248963 0.000000 0.134325 U\n0.777965 0.500000 0.072562 U\n0.223853 0.500000 0.713186 U\n0.751037 0.500000 0.365675 U\n0.222035 0.000000 0.572562 U\n0.773188 0.500000 0.781244 U\n0.222035 0.000000 0.427438 U\n0.776147 0.000000 0.786814 U\n0.751037 0.500000 0.634325 U\n0.223853 0.500000 0.286814 U\n0.248963 0.000000 0.865675 U\n0.321576 0.000000 0.000000 U\n0.226812 0.000000 0.281244 U\n0.219762 0.500000 0.571540 U\n0.777965 0.500000 0.927438 U\n0.776147 0.000000 0.213186 U\n0.678424 0.500000 0.500000 U\n0.780238 0.000000 0.928460 U\n0.780238 0.000000 0.071540 U\n0.773188 0.500000 0.218756 U\n0.219762 0.500000 0.428460 U\n0.226812 0.000000 0.718756 U\n0.778557 0.764347 0.071775 O\n0.250248 0.781948 0.864711 O\n0.527344 0.000000 0.174444 O\n0.710998 0.500000 0.850814 O\n0.220885 0.727657 0.282794 O\n0.466927 0.000000 0.074302 O\n0.250248 0.218052 0.864711 O\n0.779115 0.772343 0.782794 O\n0.221443 0.735653 0.571775 O\n0.778557 0.235653 0.928225 O\n0.483651 0.500000 0.772380 O\n0.688148 0.000000 0.000000 O\n0.499782 0.500000 0.934838 O\n0.749752 0.281948 0.364711 O\n0.093780 0.500000 0.359137 O\n0.093780 0.500000 0.640863 O\n0.779115 0.227657 0.782794 O\n0.749752 0.281948 0.635289 O\n0.083679 0.000000 0.943247 O\n0.906220 0.000000 0.140863 O\n0.466927 0.000000 0.925698 O\n0.311852 0.500000 0.500000 O\n0.778557 0.235653 0.071775 O\n0.778557 0.764347 0.928225 O\n0.221443 0.735653 0.428225 O\n0.083679 0.000000 0.056753 O\n0.139208 0.000000 0.213716 O\n0.779115 0.772343 0.217206 O\n0.937877 0.000000 0.711068 O\n0.062123 0.500000 0.211068 O\n0.533073 0.500000 0.574302 O\n0.318206 0.217785 0.000000 O\n0.220885 0.727657 0.717206 O\n0.483651 0.500000 0.227620 O\n0.749752 0.718052 0.364711 O\n0.779115 0.227657 0.217206 O\n0.221443 0.264347 0.571775 O\n0.139208 0.000000 0.786284 O\n0.250248 0.781948 0.135289 O\n0.289002 0.000000 0.649186 O\n0.516349 0.000000 0.727620 O\n0.946004 0.000000 0.418426 O\n0.250248 0.218052 0.135289 O\n0.500218 0.000000 0.434838 O\n0.916321 0.500000 0.443247 O\n0.860792 0.500000 0.713716 O\n0.156351 0.000000 0.500000 O\n0.681794 0.282215 0.500000 O\n0.062123 0.500000 0.788932 O\n0.937877 0.000000 0.288932 O\n0.472656 0.500000 0.325556 O\n0.843649 0.500000 0.000000 O\n0.533073 0.500000 0.425698 O\n0.318206 0.782215 0.000000 O\n0.053996 0.500000 0.918426 O\n0.472656 0.500000 0.674444 O\n0.916321 0.500000 0.556753 O\n0.500218 0.000000 0.565162 O\n0.527344 0.000000 0.825556 O\n0.220885 0.272343 0.282794 O\n0.053996 0.500000 0.081574 O\n0.946004 0.000000 0.581574 O\n0.499782 0.500000 0.065162 O\n0.220885 0.272343 0.717206 O\n0.860792 0.500000 0.286284 O\n0.681794 0.717785 0.500000 O\n0.516349 0.000000 0.272380 O\n0.289002 0.000000 0.350814 O\n0.906220 0.000000 0.859137 O\n0.710998 0.500000 0.149186 O\n0.221443 0.264347 0.428225 O\n0.749752 0.718052 0.635289 O\n",
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"elements": [
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{
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{
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