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{
"id": "mp-6910",
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"structure_string": "Ba2 Pr2 O6\n1.0\n5.527062 -3.246275 0.000000\n5.527062 3.246275 0.000000\n3.620389 0.000000 5.289565\nBa Pr O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.163088 0.750000 0.336912 O\n0.336912 0.163088 0.750000 O\n0.750000 0.336912 0.163088 O\n0.836912 0.250000 0.663088 O\n0.250000 0.663088 0.836912 O\n0.663088 0.836912 0.250000 O\n",
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{
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{
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"structure_string": "Ba4 Pr4 O12\n1.0\n6.410451 0.000000 0.000000\n0.000000 6.496936 0.000000\n0.000000 0.000000 9.107009\nBa Pr O\n4 4 12\ndirect\n0.984110 0.036708 0.250000 Ba\n0.484110 0.463292 0.750000 Ba\n0.515890 0.536708 0.250000 Ba\n0.015890 0.963292 0.750000 Ba\n0.500000 0.000000 0.000000 Pr\n0.000000 0.500000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.717468 0.282046 0.443954 O\n0.217468 0.217954 0.556046 O\n0.782532 0.782046 0.056046 O\n0.282532 0.717954 0.943954 O\n0.282532 0.717954 0.556046 O\n0.782532 0.782046 0.443954 O\n0.217468 0.217954 0.943954 O\n0.717468 0.282046 0.056046 O\n0.098917 0.463053 0.250000 O\n0.598917 0.036947 0.750000 O\n0.401083 0.963053 0.250000 O\n0.901083 0.536947 0.750000 O\n",
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"formula_full": "Ba4 Pr4 O12",
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{
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"structure_string": "Ba4 Pr8 O16\n1.0\n3.665446 0.000000 0.000000\n0.000000 10.791256 0.000000\n0.000000 0.000000 12.686734\nBa Pr O\n4 8 16\ndirect\n0.750000 0.748750 0.853312 Ba\n0.250000 0.251250 0.146688 Ba\n0.750000 0.248750 0.646688 Ba\n0.250000 0.751250 0.353312 Ba\n0.250000 0.419818 0.388703 Pr\n0.750000 0.580182 0.611297 Pr\n0.250000 0.919818 0.111297 Pr\n0.750000 0.080182 0.888703 Pr\n0.750000 0.075362 0.387148 Pr\n0.250000 0.924638 0.612852 Pr\n0.750000 0.575362 0.112852 Pr\n0.250000 0.424638 0.887148 Pr\n0.250000 0.428964 0.576691 O\n0.750000 0.571036 0.423309 O\n0.250000 0.928964 0.923309 O\n0.750000 0.071036 0.076691 O\n0.250000 0.514115 0.217151 O\n0.750000 0.485885 0.782849 O\n0.250000 0.014115 0.282849 O\n0.750000 0.985885 0.717151 O\n0.250000 0.123116 0.518638 O\n0.750000 0.876884 0.481362 O\n0.250000 0.623116 0.981362 O\n0.750000 0.376884 0.018638 O\n0.750000 0.288014 0.328482 O\n0.250000 0.711986 0.671518 O\n0.750000 0.788014 0.171518 O\n0.250000 0.211986 0.828482 O\n",
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"formula_full": "Ba4 Pr8 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "mp-6909",
"created_at": "2022-09-04T14:47:01.455386Z",
"structure_string": "Ba2 Pr2 O6\n1.0\n-3.214575 3.231548 4.569027\n3.214575 -3.231548 4.569027\n3.214575 3.231548 -4.569027\nBa Pr O\n2 2 6\ndirect\n0.230772 0.250000 0.980772 Ba\n0.769228 0.750000 0.019228 Ba\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.810694 0.810694 0.500000 O\n0.189306 0.689306 0.000000 O\n0.189306 0.189306 0.500000 O\n0.810694 0.310694 0.000000 O\n0.351190 0.750000 0.601190 O\n0.648810 0.250000 0.398810 O\n",
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"density": 5.706750605022721,
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"volume": 189.85318606930812,
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"formula_full": "Ba2 Pr2 O6",
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"energy": -72.81422177,
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"updated_at": "2021-11-28T01:37:52.279000Z",
"spacegroup": 74
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{
"id": "mp-570423",
"created_at": "2022-09-04T14:43:03.865817Z",
"structure_string": "Ba12 Pr6 I38\n1.0\n6.373620 8.147199 0.000000\n-6.373620 8.147199 0.000000\n0.000000 2.005811 22.907456\nBa Pr I\n12 6 38\ndirect\n0.734253 0.586958 0.038600 Ba\n0.581639 0.783725 0.284138 Ba\n0.913900 0.146730 0.605611 Ba\n0.418361 0.216275 0.715862 Ba\n0.265747 0.413042 0.961400 Ba\n0.853270 0.086100 0.894389 Ba\n0.783725 0.581639 0.784138 Ba\n0.586958 0.734253 0.538600 Ba\n0.216275 0.418361 0.215862 Ba\n0.146730 0.913900 0.105611 Ba\n0.086100 0.853270 0.394389 Ba\n0.413042 0.265747 0.461400 Ba\n0.635201 0.126558 0.124990 Pr\n0.753490 0.246510 0.250000 Pr\n0.246510 0.753490 0.750000 Pr\n0.364799 0.873442 0.875010 Pr\n0.873442 0.364799 0.375010 Pr\n0.126558 0.635201 0.624990 Pr\n0.614155 0.301724 0.996018 I\n0.538643 0.839887 0.133573 I\n0.069054 0.154777 0.285314 I\n0.522114 0.863798 0.743716 I\n0.458350 0.556269 0.841410 I\n0.096020 0.755872 0.883584 I\n0.301724 0.614155 0.496018 I\n0.244128 0.903980 0.616416 I\n0.073810 0.159997 0.465120 I\n0.863798 0.522114 0.243716 I\n0.928310 0.417332 0.913994 I\n0.311230 0.201297 0.098595 I\n0.160113 0.461357 0.366427 I\n0.798703 0.688770 0.401405 I\n0.417332 0.928310 0.413994 I\n0.154777 0.069054 0.785314 I\n0.556269 0.458350 0.341410 I\n0.698276 0.385845 0.503982 I\n0.461357 0.160113 0.866427 I\n0.930946 0.845223 0.714686 I\n0.845223 0.930946 0.214686 I\n0.245713 0.754287 0.250000 I\n0.688770 0.798703 0.901405 I\n0.582668 0.071690 0.586006 I\n0.159997 0.073810 0.965120 I\n0.477886 0.136202 0.256284 I\n0.926190 0.840003 0.534880 I\n0.201297 0.311230 0.598595 I\n0.443731 0.541650 0.658590 I\n0.903980 0.244128 0.116416 I\n0.755872 0.096020 0.383584 I\n0.754287 0.245713 0.750000 I\n0.840003 0.926190 0.034880 I\n0.071690 0.582668 0.086006 I\n0.385845 0.698276 0.003982 I\n0.839887 0.538643 0.633573 I\n0.136202 0.477886 0.756284 I\n0.541650 0.443731 0.158590 I\n",
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"formula_full": "Ba12 Pr6 I38",
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"spacegroup": 15
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{
"id": "mp-675426",
"created_at": "2022-09-04T14:41:02.480176Z",
"structure_string": "Ba3 Pr1 F9\n1.0\n4.234672 0.000000 0.000000\n-2.101736 3.838460 0.000000\n-1.896965 -1.453940 14.506625\nBa Pr F\n3 1 9\ndirect\n0.040160 0.071833 0.998153 Ba\n0.560005 0.314999 0.739619 Ba\n0.030322 0.534773 0.480441 Ba\n0.511093 0.725073 0.227718 Pr\n0.669587 0.387703 0.922504 F\n0.933605 0.999779 0.804838 F\n0.640559 0.842338 0.398750 F\n0.181665 0.626529 0.668786 F\n0.402044 0.216722 0.542270 F\n0.166880 0.096567 0.220563 F\n0.906846 0.476608 0.301899 F\n0.751951 0.448835 0.130156 F\n0.401283 0.758242 0.064302 F\n",
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{
"id": "mp-676002",
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"structure_string": "Ba2 Pr1 F7\n1.0\n-4.395604 0.000000 0.000000\n-0.083360 -4.419106 0.000000\n1.924550 1.811111 9.451293\nBa Pr F\n2 1 7\ndirect\n0.997305 0.987182 0.992616 Ba\n0.651700 0.633069 0.317578 Ba\n0.399828 0.402965 0.675304 Pr\n0.215792 0.663944 0.486584 F\n0.581316 0.068485 0.161548 F\n0.085100 0.562419 0.157683 F\n0.523490 0.504884 0.928772 F\n0.429309 0.942367 0.763937 F\n0.933960 0.504163 0.761404 F\n0.688867 0.197190 0.497907 F\n",
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"formula_full": "Ba2 Pr1 F7",
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"energy": -64.18441114,
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{
"id": "mp-1205126",
"created_at": "2022-09-04T14:43:52.329020Z",
"structure_string": "Ba9 Pr6 Br34\n1.0\n-6.021133 6.021133 11.518488\n6.021133 -6.021133 11.518488\n6.021133 6.021133 -11.518488\nBa Pr Br\n9 6 34\ndirect\n0.000000 0.000000 0.000000 Ba\n0.158620 0.705039 0.179354 Ba\n0.525685 0.979266 0.820646 Ba\n0.979266 0.158620 0.453581 Ba\n0.705039 0.525685 0.546419 Ba\n0.841380 0.294961 0.820646 Ba\n0.474315 0.020734 0.179354 Ba\n0.020734 0.841380 0.546419 Ba\n0.294961 0.474315 0.453581 Ba\n0.687601 0.687601 0.000000 Pr\n0.312399 0.312399 0.000000 Pr\n0.178218 0.608027 0.786246 Pr\n0.821782 0.391973 0.213754 Pr\n0.391973 0.178218 0.570191 Pr\n0.608027 0.821782 0.429809 Pr\n0.921833 0.421833 0.500000 Br\n0.421833 0.921833 0.500000 Br\n0.078167 0.578167 0.500000 Br\n0.578167 0.078167 0.500000 Br\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Br\n0.004006 0.708001 0.873591 Br\n0.834410 0.130415 0.126409 Br\n0.130415 0.004006 0.296004 Br\n0.708001 0.834410 0.703996 Br\n0.995994 0.291999 0.126409 Br\n0.165590 0.869585 0.873591 Br\n0.869585 0.995994 0.703996 Br\n0.291999 0.165590 0.296004 Br\n0.954759 0.851012 0.284913 Br\n0.566099 0.669846 0.715087 Br\n0.669846 0.954759 0.103747 Br\n0.851012 0.566099 0.896253 Br\n0.045241 0.148988 0.715087 Br\n0.433901 0.330154 0.284913 Br\n0.330154 0.045241 0.896253 Br\n0.148988 0.433901 0.103747 Br\n0.357223 0.781753 0.138977 Br\n0.642777 0.218247 0.861023 Br\n0.218247 0.357223 0.575470 Br\n0.781753 0.642777 0.424530 Br\n0.550441 0.411183 0.716832 Br\n0.694351 0.833609 0.283168 Br\n0.833609 0.550441 0.139258 Br\n0.411183 0.694351 0.860742 Br\n0.449559 0.588817 0.283168 Br\n0.305649 0.166391 0.716832 Br\n0.166391 0.449559 0.860742 Br\n0.588817 0.305649 0.139258 Br\n",
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"formula_full": "Ba9 Pr6 Br34",
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"energy": -219.79731157,
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{
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"structure_string": "Ba2 Pd4 S8\n1.0\n6.899442 0.000000 0.000000\n0.000000 6.796006 0.000000\n0.000000 2.506960 6.891499\nBa Pd S\n2 4 8\ndirect\n0.250000 0.284023 0.505866 Ba\n0.750000 0.715977 0.494134 Ba\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.250000 0.516631 0.990528 Pd\n0.750000 0.483369 0.009472 Pd\n0.250000 0.794804 0.486408 S\n0.750000 0.205196 0.513592 S\n0.750000 0.974176 0.789171 S\n0.250000 0.025824 0.210829 S\n0.005282 0.367614 0.857121 S\n0.505282 0.632386 0.142879 S\n0.494718 0.367614 0.857121 S\n0.994718 0.632386 0.142879 S\n",
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"volume": 323.133079270606,
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"formula_full": "Ba2 Pd4 S8",
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"energy": -73.40146303,
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{
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"structure_string": "Ba2 Pd2 S4\n1.0\n3.431398 -5.389210 0.000000\n3.431398 5.389210 0.000000\n0.000000 0.000000 5.736984\nBa Pd S\n2 2 4\ndirect\n0.651422 0.348578 0.750000 Ba\n0.348578 0.651422 0.250000 Ba\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.141684 0.329520 0.750000 S\n0.858316 0.670480 0.250000 S\n0.670480 0.858316 0.750000 S\n0.329520 0.141684 0.250000 S\n",
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"nelements": 3,
"elements": [
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"Pd",
"S"
],
"chemical_system": "Ba-Pd-S",
"density": 4.818884355001718,
"density_atomic": 0.03770336842571657,
"volume": 212.1826333835836,
"volume_molar": 15.972421063292694,
"formula_full": "Ba2 Pd2 S4",
"formula_reduced": "BaPdS2",
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"updated_at": "2021-11-28T01:35:20.872000Z",
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{
"id": "mp-1232297",
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"structure_string": "Ba1 Pd1 S2\n1.0\n4.831903 0.000000 0.000000\n0.000000 4.831903 0.000000\n0.000000 0.000000 4.345659\nBa Pd S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n",
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"chemical_system": "Ba-Pd-S",
"density": 5.0388831155782166,
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"volume": 101.45934614499242,
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"formula_full": "Ba1 Pd1 S2",
"formula_reduced": "BaPdS2",
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"updated_at": "2021-11-28T01:36:15.974000Z",
"spacegroup": 123
}
]
}