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{
"id": "mp-1518004",
"created_at": "2022-09-04T14:42:18.073387Z",
"structure_string": "Ba2 Sr2 Ti2 Bi2 O12\n1.0\n5.938362 -0.013140 -0.011973\n-0.013489 5.929376 -0.009417\n-0.017136 -0.013513 8.379034\nBa Sr Ti Bi O\n2 2 2 2 12\ndirect\n0.503113 0.512190 0.249631 Ba\n0.496887 0.487810 0.750369 Ba\n0.998361 0.017478 0.251117 Sr\n0.001639 0.982522 0.748883 Sr\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.239123 0.207327 0.970459 O\n0.255209 0.715642 0.524554 O\n0.760877 0.792673 0.029541 O\n0.744791 0.284358 0.475446 O\n0.287805 0.745663 0.972903 O\n0.207537 0.234657 0.527654 O\n0.712195 0.254337 0.027097 O\n0.792463 0.765343 0.472346 O\n0.439626 0.998710 0.236310 O\n0.043729 0.487225 0.266555 O\n0.560374 0.001290 0.763690 O\n0.956271 0.512775 0.733445 O\n",
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"spacegroup": 2
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{
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"structure_string": "Ba2 Sr2 Tb2 Zr2 O12\n1.0\n6.061306 -0.000720 -0.008033\n-0.002056 6.109387 -0.009343\n-0.011734 -0.013489 8.585781\nBa Sr Tb Zr O\n2 2 2 2 12\ndirect\n0.506152 0.528056 0.249997 Ba\n0.493848 0.471944 0.750003 Ba\n0.992921 0.033358 0.250505 Sr\n0.007079 0.966642 0.749495 Sr\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.221566 0.203549 0.953792 O\n0.274951 0.708841 0.533542 O\n0.778434 0.796451 0.046208 O\n0.725049 0.291159 0.466458 O\n0.292447 0.725818 0.963044 O\n0.201474 0.220742 0.545791 O\n0.707553 0.274182 0.036956 O\n0.798526 0.779258 0.454209 O\n0.412841 0.990628 0.240435 O\n0.067821 0.463096 0.258969 O\n0.587159 0.009372 0.759565 O\n0.932179 0.536904 0.741031 O\n",
"nsites": 20,
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"elements": [
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"volume_molar": 9.573322987145806,
"formula_full": "Ba2 Sr2 Tb2 Zr2 O12",
"formula_reduced": "BaSrTbZrO6",
"formula_anonymous": "ABCDE6",
"energy": -160.65309939999997,
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"updated_at": "2021-11-28T01:35:23.256000Z",
"spacegroup": 2
},
{
"id": "mp-1518778",
"created_at": "2022-09-04T14:46:24.530699Z",
"structure_string": "Ba2 Sr2 Tb2 W2 O12\n1.0\n5.998660 -0.016284 -0.028752\n-0.018018 5.974766 0.003655\n-0.042373 0.003300 8.422490\nBa Sr Tb W O\n2 2 2 2 12\ndirect\n0.505693 0.521592 0.248586 Ba\n0.494307 0.478408 0.751414 Ba\n0.995867 0.024001 0.251726 Sr\n0.004133 0.975999 0.748274 Sr\n-0.000000 0.500000 -0.000000 Tb\n0.500000 -0.000000 0.500000 Tb\n0.500000 -0.000000 -0.000000 W\n-0.000000 0.500000 0.500000 W\n0.232313 0.201171 0.969697 O\n0.259861 0.708861 0.526324 O\n0.767687 0.798829 0.030303 O\n0.740139 0.291139 0.473676 O\n0.287832 0.737599 0.965760 O\n0.203628 0.227864 0.533232 O\n0.712168 0.262401 0.034240 O\n0.796372 0.772136 0.466768 O\n0.433266 0.999691 0.233263 O\n0.056399 0.491182 0.266148 O\n0.566734 0.000309 0.766737 O\n0.943601 0.508818 0.733852 O\n",
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],
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"volume": 301.8571908677059,
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"formula_full": "Ba2 Sr2 Tb2 W2 O12",
"formula_reduced": "BaSrTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -164.44410344,
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"updated_at": "2021-11-28T01:37:32.774000Z",
"spacegroup": 2
},
{
"id": "mp-1522656",
"created_at": "2022-09-04T14:39:47.896653Z",
"structure_string": "Ba2 Sr2 Tb2 Ti2 O12\n1.0\n5.962311 -0.006176 -0.003868\n-0.006285 5.950128 -0.002440\n-0.005557 -0.003533 8.429645\nBa Sr Tb Ti O\n2 2 2 2 12\ndirect\n0.500730 0.503704 0.250005 Ba\n0.499270 0.496296 0.749995 Ba\n0.000078 0.004144 0.250148 Sr\n-0.000078 0.995856 0.749852 Sr\n0.000000 0.500000 -0.000000 Tb\n0.500000 -0.000000 0.500000 Tb\n0.500000 -0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.248194 0.216238 0.984728 O\n0.244027 0.723224 0.514352 O\n0.751806 0.783762 0.015272 O\n0.755973 0.276776 0.485648 O\n0.277268 0.755603 0.985280 O\n0.215861 0.247749 0.514777 O\n0.722732 0.244397 0.014720 O\n0.784139 0.752251 0.485223 O\n0.467567 0.998815 0.233718 O\n0.025583 0.497310 0.266200 O\n0.532433 0.001185 0.766282 O\n0.974418 0.502690 0.733800 O\n",
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"elements": [
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],
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"density": 5.860654572595467,
"density_atomic": 0.06687757422934543,
"volume": 299.0539090340411,
"volume_molar": 9.004723675156155,
"formula_full": "Ba2 Sr2 Tb2 Ti2 O12",
"formula_reduced": "BaSrTbTiO6",
"formula_anonymous": "ABCDE6",
"energy": -158.01321926,
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"updated_at": "2021-11-28T01:34:37.535000Z",
"spacegroup": 2
},
{
"id": "mp-1520523",
"created_at": "2022-09-04T14:41:36.852742Z",
"structure_string": "Ba2 Sr2 Tb2 Sb2 O12\n1.0\n5.976392 0.009640 0.009618\n0.011650 5.976476 -0.012439\n0.015748 -0.015601 8.443569\nBa Sr Tb Sb O\n2 2 2 2 12\ndirect\n0.996383 0.015232 0.249837 Ba\n0.003617 0.984768 0.750163 Ba\n0.502888 0.525312 0.251403 Sr\n0.497112 0.474688 0.748597 Sr\n0.500000 0.000000 -0.000000 Tb\n-0.000000 0.500000 0.500000 Tb\n-0.000000 0.500000 -0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.212980 0.241550 0.971615 O\n0.295182 0.734167 0.531842 O\n0.787020 0.758450 0.028385 O\n0.704818 0.265833 0.468158 O\n0.262521 0.707707 0.965619 O\n0.241838 0.213965 0.524006 O\n0.737479 0.292293 0.034381 O\n0.758162 0.786035 0.475994 O\n0.452753 0.977160 0.264420 O\n0.065819 0.499760 0.235009 O\n0.547247 0.022840 0.735580 O\n0.934181 0.500240 0.764991 O\n",
"nsites": 20,
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],
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"density": 6.625241399512211,
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"volume": 301.5823825040636,
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"formula_full": "Ba2 Sr2 Tb2 Sb2 O12",
"formula_reduced": "BaSrTbSbO6",
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"updated_at": "2021-11-28T01:35:25.728000Z",
"spacegroup": 2
},
{
"id": "mp-1520565",
"created_at": "2022-09-04T14:41:04.705770Z",
"structure_string": "Ba2 Sr2 Tb2 Ce2 O12\n1.0\n6.153600 0.004843 -0.000843\n0.004088 6.242850 0.003675\n-0.001465 0.004697 8.745147\nBa Sr Tb Ce O\n2 2 2 2 12\ndirect\n0.508863 0.534993 0.249936 Ba\n0.491137 0.465007 0.750065 Ba\n0.989007 0.040325 0.250411 Sr\n0.010993 0.959675 0.749589 Sr\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.204115 0.208861 0.947187 O\n0.290959 0.715078 0.543572 O\n0.795885 0.791139 0.052813 O\n0.709041 0.284922 0.456428 O\n0.286818 0.709648 0.958112 O\n0.208069 0.204458 0.551916 O\n0.713182 0.290352 0.041888 O\n0.791931 0.795542 0.448084 O\n0.400756 0.982900 0.251987 O\n0.077257 0.454855 0.248187 O\n0.599244 0.017100 0.748013 O\n0.922743 0.545145 0.751813 O\n",
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],
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"formula_full": "Ba2 Sr2 Tb2 Ce2 O12",
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"updated_at": "2021-11-28T01:35:14.272000Z",
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{
"id": "mp-559151",
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"structure_string": "Ba2 Sr2 Ta4 O14\n1.0\n-2.014842 3.954054 10.264294\n2.014842 -3.954054 10.264294\n2.014842 3.954054 -10.264294\nBa Sr Ta O\n2 2 4 14\ndirect\n0.238021 0.738021 0.500000 Ba\n0.761979 0.261979 0.500000 Ba\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.854456 0.102686 0.751769 Ta\n0.350917 0.102686 0.248231 Ta\n0.145544 0.897314 0.248231 Ta\n0.649083 0.897314 0.751769 Ta\n0.920443 0.920443 0.000000 O\n0.154617 0.407441 0.747177 O\n0.339736 0.592559 0.747177 O\n0.010644 0.807454 0.203190 O\n0.712681 0.000000 0.712681 O\n0.660264 0.407441 0.252823 O\n0.395736 0.192546 0.203190 O\n0.287319 0.000000 0.287319 O\n0.989356 0.192546 0.796810 O\n0.387345 0.887345 0.500000 O\n0.079557 0.079557 0.000000 O\n0.845383 0.592559 0.252823 O\n0.604264 0.807454 0.796810 O\n0.612655 0.112655 0.500000 O\n",
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{
"id": "mp-1227501",
"created_at": "2022-09-04T14:47:34.231613Z",
"structure_string": "Ba2 Sr2 Sm8 O16\n1.0\n0.000000 -3.555821 0.000000\n-10.459369 0.000000 0.000000\n0.000000 0.000000 -12.364932\nBa Sr Sm O\n2 2 8 16\ndirect\n0.750000 0.749899 0.147208 Ba\n0.750000 0.249899 0.352792 Ba\n0.250000 0.251173 0.853395 Sr\n0.250000 0.751173 0.646605 Sr\n0.750000 0.083059 0.108431 Sm\n0.750000 0.583059 0.391569 Sm\n0.250000 0.919788 0.886574 Sm\n0.250000 0.419788 0.613426 Sm\n0.750000 0.072991 0.615338 Sm\n0.750000 0.572991 0.884662 Sm\n0.250000 0.924580 0.389303 Sm\n0.250000 0.424580 0.110697 Sm\n0.750000 0.987936 0.283749 O\n0.750000 0.487936 0.216251 O\n0.250000 0.008953 0.716834 O\n0.250000 0.508953 0.783166 O\n0.750000 0.370959 0.978717 O\n0.750000 0.870959 0.521283 O\n0.250000 0.622204 0.014976 O\n0.250000 0.122204 0.485024 O\n0.750000 0.286377 0.677569 O\n0.750000 0.786377 0.822431 O\n0.250000 0.713503 0.329102 O\n0.250000 0.213503 0.170898 O\n0.750000 0.075695 0.919474 O\n0.750000 0.575695 0.580526 O\n0.250000 0.932884 0.074876 O\n0.250000 0.432884 0.425124 O\n",
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],
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"volume": 459.87214824858665,
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"formula_full": "Ba2 Sr2 Sm8 O16",
"formula_reduced": "BaSrSm4O8",
"formula_anonymous": "ABC4D8",
"energy": -224.64512688,
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"updated_at": "2021-11-28T01:38:11.330000Z",
"spacegroup": 26
},
{
"id": "mp-1520675",
"created_at": "2022-09-04T14:44:55.478499Z",
"structure_string": "Ba2 Sr2 Sm2 W2 O12\n1.0\n6.025703 0.009547 -0.034129\n0.002287 6.053710 0.013244\n-0.060430 0.007210 8.484443\nBa Sr Sm W O\n2 2 2 2 12\ndirect\n0.993116 0.025337 0.250599 Ba\n0.006884 0.974663 0.749401 Ba\n0.506583 0.535397 0.247615 Sr\n0.493417 0.464603 0.752385 Sr\n0.000000 0.500000 -0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.000000 -0.000000 W\n0.000000 0.500000 0.500000 W\n0.236674 0.201796 0.976390 O\n0.266259 0.698425 0.537818 O\n0.763326 0.798204 0.023610 O\n0.733741 0.301575 0.462182 O\n0.303132 0.727597 0.960104 O\n0.207024 0.238447 0.539175 O\n0.696868 0.272403 0.039896 O\n0.792976 0.761553 0.460825 O\n0.440568 0.974712 0.230441 O\n0.075797 0.501686 0.270290 O\n0.559432 0.025288 0.769559 O\n0.924203 0.498314 0.729710 O\n",
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"formula_full": "Ba2 Sr2 Sm2 W2 O12",
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"spacegroup": 2
},
{
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"structure_string": "Ba2 Sr2 Sm2 W2 O12\n1.0\n5.968259 -0.000000 0.000000\n-0.000000 5.968259 0.000000\n0.000000 0.000000 8.693705\nBa Sr Sm W O\n2 2 2 2 12\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Sr\n-0.000000 -0.000000 0.000000 Sr\n0.500000 -0.000000 0.751530 Sm\n0.000000 0.500000 0.248470 Sm\n0.500000 -0.000000 0.241515 W\n-0.000000 0.500000 0.758485 W\n0.500000 -0.000000 0.010952 O\n-0.000000 0.500000 0.989048 O\n0.500000 -0.000000 0.481234 O\n-0.000000 0.500000 0.518766 O\n0.714924 0.677466 0.759929 O\n0.285076 0.322534 0.759929 O\n0.822534 0.214924 0.759929 O\n0.177466 0.785076 0.759929 O\n0.785076 0.177466 0.240071 O\n0.214924 0.822534 0.240071 O\n0.677466 0.714924 0.240071 O\n0.322534 0.285076 0.240071 O\n",
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"elements": [
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"spacegroup": 90
},
{
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"created_at": "2022-09-04T14:42:29.544225Z",
"structure_string": "Ba2 Sr2 Sm2 Se2 O12\n1.0\n5.958362 0.009819 0.015663\n0.016457 5.965302 -0.023132\n0.030555 -0.024527 8.413925\nBa Sr Sm Se O\n2 2 2 2 12\ndirect\n0.995491 0.016279 0.247749 Ba\n0.004509 0.983721 0.752251 Ba\n0.504108 0.527245 0.248461 Sr\n0.495892 0.472755 0.751539 Sr\n0.500000 -0.000000 -0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.500000 -0.000000 Se\n0.500000 -0.000000 0.500000 Se\n0.211508 0.244778 0.973308 O\n0.300475 0.743513 0.530433 O\n0.788492 0.755222 0.026692 O\n0.699525 0.256487 0.469567 O\n0.260843 0.706200 0.965582 O\n0.249943 0.206515 0.520746 O\n0.739157 0.293800 0.034418 O\n0.750058 0.793485 0.479254 O\n0.456829 0.977885 0.272945 O\n0.062952 0.503626 0.233778 O\n0.543171 0.022115 0.727055 O\n0.937048 0.496374 0.766222 O\n",
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"elements": [
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},
{
"id": "mp-1522804",
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"formula_full": "Ba2 Sr2 Sm2 Sb2 O12",
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]
}