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{
"id": "mp-680547",
"created_at": "2022-09-04T14:46:06.227549Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n5.104136 -8.840623 0.000000\n5.104136 8.840623 0.000000\n0.000000 0.000000 30.789150\nBa Ir Pd O\n42 24 9 99\ndirect\n0.000000 0.349756 0.000000 Ba\n0.999700 0.649661 0.359521 Ba\n0.015375 0.333124 0.570632 Ba\n0.670507 0.000000 0.500000 Ba\n0.000300 0.649961 0.640479 Ba\n0.681533 0.667579 0.710677 Ba\n0.998417 0.667853 0.784373 Ba\n0.667579 0.681533 0.289323 Ba\n0.318467 0.986046 0.289323 Ba\n0.331119 0.315415 0.070304 Ba\n0.013954 0.332421 0.289323 Ba\n0.330564 0.332147 0.215627 Ba\n0.668881 0.984296 0.929696 Ba\n0.649661 0.999700 0.640479 Ba\n0.997651 0.329561 0.143709 Ba\n0.667853 0.998417 0.215627 Ba\n0.350039 0.350339 0.640479 Ba\n0.666876 0.682250 0.570632 Ba\n0.350339 0.350039 0.359521 Ba\n0.669436 0.001583 0.784373 Ba\n0.332421 0.013954 0.710677 Ba\n0.001583 0.669436 0.215627 Ba\n0.331910 0.002349 0.143709 Ba\n0.650244 0.650244 0.000000 Ba\n0.317750 0.984625 0.570632 Ba\n0.002349 0.331910 0.856291 Ba\n0.668090 0.670439 0.856291 Ba\n0.649961 0.000300 0.359521 Ba\n0.329493 0.329493 0.500000 Ba\n0.349756 0.000000 0.000000 Ba\n0.986046 0.318467 0.710677 Ba\n0.015704 0.684585 0.929696 Ba\n0.332147 0.330564 0.784373 Ba\n0.329561 0.997651 0.856291 Ba\n0.984296 0.668881 0.070304 Ba\n0.684585 0.015704 0.070304 Ba\n0.682250 0.666876 0.429368 Ba\n0.315415 0.331119 0.929696 Ba\n0.333124 0.015375 0.429368 Ba\n0.670439 0.668090 0.143709 Ba\n0.984625 0.317750 0.429368 Ba\n0.000000 0.670507 0.500000 Ba\n0.000000 0.000000 0.902876 Ir\n0.666667 0.333333 0.752882 Ir\n0.666667 0.333333 0.028259 Ir\n0.000000 0.000000 0.180600 Ir\n0.000000 0.000000 0.819400 Ir\n0.000000 0.000000 0.097124 Ir\n0.666667 0.333333 0.669935 Ir\n0.333333 0.666667 0.971741 Ir\n0.333333 0.666667 0.163041 Ir\n0.333333 0.666667 0.610246 Ir\n0.666667 0.333333 0.389754 Ir\n0.333333 0.666667 0.888599 Ir\n0.000000 0.000000 0.263581 Ir\n0.333333 0.666667 0.330065 Ir\n0.666667 0.333333 0.111401 Ir\n0.666667 0.333333 0.195309 Ir\n0.000000 0.000000 0.736419 Ir\n0.333333 0.666667 0.247118 Ir\n0.666667 0.333333 0.476953 Ir\n0.666667 0.333333 0.836959 Ir\n0.333333 0.666667 0.804691 Ir\n0.000000 0.000000 0.457076 Ir\n0.333333 0.666667 0.523047 Ir\n0.000000 0.000000 0.542924 Ir\n0.000000 0.000000 0.360293 Pd\n0.000000 0.000000 0.639707 Pd\n0.666667 0.333333 0.292365 Pd\n0.333333 0.666667 0.425975 Pd\n0.666667 0.333333 0.932912 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.707635 Pd\n0.333333 0.666667 0.067088 Pd\n0.666667 0.333333 0.574025 Pd\n0.152372 0.160311 0.418205 O\n0.000000 0.158332 0.500000 O\n0.833619 0.342788 0.070726 O\n0.184705 0.670296 0.123453 O\n0.676801 0.183403 0.989151 O\n0.847628 0.007939 0.581795 O\n0.342788 0.833619 0.929274 O\n0.340305 0.508064 0.287617 O\n0.821252 0.339056 0.516291 O\n0.676079 0.494708 0.631222 O\n0.517805 0.178748 0.516291 O\n0.491936 0.832241 0.287617 O\n0.838791 0.997823 0.859736 O\n0.509169 0.166381 0.070726 O\n0.332756 0.824968 0.206458 O\n0.832241 0.491936 0.712383 O\n0.181371 0.505292 0.368778 O\n0.660944 0.482195 0.516291 O\n0.659695 0.167759 0.712383 O\n0.179096 0.520372 0.765303 O\n0.485590 0.815295 0.123453 O\n0.494708 0.676079 0.368778 O\n0.505292 0.181371 0.631222 O\n0.175032 0.507788 0.206458 O\n0.000790 0.160644 0.220516 O\n0.161209 0.159032 0.140264 O\n0.479628 0.658724 0.765303 O\n0.327748 0.505209 0.848397 O\n0.183403 0.676801 0.010849 O\n0.658724 0.479628 0.234697 O\n0.506602 0.323199 0.989151 O\n0.657212 0.490831 0.070726 O\n0.160644 0.000790 0.779484 O\n0.493398 0.816597 0.010849 O\n0.490831 0.657212 0.929274 O\n0.007313 0.157750 0.057726 O\n0.820904 0.341276 0.234697 O\n0.182683 0.508867 0.649919 O\n0.491133 0.673816 0.649919 O\n0.007939 0.847628 0.418205 O\n0.841668 0.841668 0.500000 O\n0.177461 0.672252 0.848397 O\n0.323921 0.818629 0.368778 O\n0.159032 0.161209 0.859736 O\n0.514410 0.329704 0.876547 O\n0.326184 0.817317 0.649919 O\n0.492212 0.667244 0.206458 O\n0.505209 0.327748 0.151603 O\n0.006867 0.848414 0.697481 O\n0.818629 0.323921 0.631222 O\n0.329704 0.514410 0.123453 O\n0.840145 0.839356 0.779484 O\n0.827161 0.490381 0.433190 O\n0.158453 0.151586 0.302519 O\n0.509619 0.336781 0.433190 O\n0.667244 0.492212 0.793542 O\n0.178748 0.517805 0.483709 O\n0.339056 0.821252 0.483709 O\n0.840968 0.002177 0.140264 O\n0.663219 0.172839 0.433190 O\n0.507788 0.175032 0.793542 O\n0.336781 0.509619 0.566810 O\n0.817317 0.326184 0.350081 O\n0.158332 0.000000 0.500000 O\n0.166381 0.509169 0.929274 O\n0.673816 0.491133 0.350081 O\n0.815295 0.485590 0.876547 O\n0.849563 0.842250 0.942274 O\n0.341276 0.820904 0.765303 O\n0.508064 0.340305 0.712383 O\n0.848414 0.006867 0.302519 O\n0.159855 0.999210 0.220516 O\n0.157750 0.007313 0.942274 O\n0.841547 0.993133 0.697481 O\n0.992061 0.839689 0.581795 O\n0.824968 0.332756 0.793542 O\n0.672252 0.177461 0.151603 O\n0.323199 0.506602 0.010849 O\n0.508867 0.182683 0.350081 O\n0.670296 0.184705 0.876547 O\n0.167759 0.659695 0.287617 O\n0.494791 0.822539 0.848397 O\n0.520372 0.179096 0.234697 O\n0.839356 0.840145 0.220516 O\n0.997823 0.838791 0.140264 O\n0.150437 0.992687 0.057726 O\n0.999210 0.159855 0.779484 O\n0.490381 0.827161 0.566810 O\n0.002177 0.840968 0.859736 O\n0.993133 0.841547 0.302519 O\n0.160311 0.152372 0.581795 O\n0.822539 0.494791 0.151603 O\n0.151586 0.158453 0.697481 O\n0.842250 0.849563 0.057726 O\n0.172839 0.663219 0.566810 O\n0.482195 0.660944 0.483709 O\n0.992687 0.150437 0.942274 O\n0.816597 0.493398 0.989151 O\n0.839689 0.992061 0.418205 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.722684616047156,
"density_atomic": 0.06262048754956291,
"volume": 2778.643329186512,
"volume_molar": 9.616885775974822,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1193.2787080199998,
"energy_per_atom": -6.857923609310344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1125.26570802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.5443398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.397000Z",
"spacegroup": 150
},
{
"id": "mp-738639",
"created_at": "2022-09-04T14:42:52.507827Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n10.283278 0.006152 0.001864\n-5.136311 8.896353 0.000000\n0.005931 0.003424 30.582915\nBa Ir Pd O\n42 24 9 99\ndirect\n0.656893 0.006980 0.000157 Ba\n0.343107 0.350087 0.999843 Ba\n0.000000 0.637786 0.000000 Ba\n0.333995 0.024728 0.929472 Ba\n0.689089 0.666005 0.929467 Ba\n0.989296 0.320450 0.930777 Ba\n0.666005 0.690732 0.070528 Ba\n0.010704 0.331154 0.069223 Ba\n0.310911 0.976916 0.070533 Ba\n0.326315 0.330191 0.857832 Ba\n0.995039 0.661953 0.854387 Ba\n0.670829 0.999126 0.858025 Ba\n0.673685 0.003875 0.142168 Ba\n0.329171 0.328296 0.141975 Ba\n0.004961 0.666913 0.145613 Ba\n0.675986 0.669669 0.781397 Ba\n0.005122 0.338374 0.787980 Ba\n0.332741 0.001320 0.784082 Ba\n0.324014 0.993683 0.218603 Ba\n0.667259 0.668579 0.215918 Ba\n0.994878 0.333253 0.212020 Ba\n0.312035 0.335046 0.711134 Ba\n0.007017 0.677203 0.710162 Ba\n0.667306 0.976290 0.711236 Ba\n0.687965 0.023011 0.288866 Ba\n0.332694 0.308984 0.288764 Ba\n0.992983 0.670186 0.289838 Ba\n0.355548 0.998370 0.640498 Ba\n0.657823 0.653956 0.640802 Ba\n0.997776 0.360337 0.640939 Ba\n0.644452 0.642822 0.359502 Ba\n0.002224 0.362561 0.359061 Ba\n0.342177 0.996133 0.359198 Ba\n0.336951 0.312238 0.570211 Ba\n0.982859 0.667094 0.569922 Ba\n0.681161 0.011648 0.570605 Ba\n0.663049 0.975287 0.429789 Ba\n0.318839 0.330487 0.429395 Ba\n0.017141 0.684235 0.430078 Ba\n0.668445 0.667314 0.501812 Ba\n1.000000 0.337194 0.500000 Ba\n0.331555 0.998869 0.498188 Ba\n0.662204 0.332195 0.889422 Ir\n0.337796 0.669990 0.110578 Ir\n0.672393 0.337842 0.612094 Ir\n0.327607 0.665449 0.387906 Ir\n0.989269 0.994710 0.544325 Ir\n0.010731 0.005440 0.455675 Ir\n0.665707 0.331150 0.523949 Ir\n0.334293 0.665443 0.476051 Ir\n0.333993 0.669610 0.668624 Ir\n0.666007 0.335616 0.331376 Ir\n0.000081 0.999437 0.903320 Ir\n0.999919 0.999357 0.096680 Ir\n0.002171 0.000364 0.819102 Ir\n0.997829 0.998193 0.180898 Ir\n0.670211 0.332051 0.972908 Ir\n0.329789 0.661840 0.027092 Ir\n0.327631 0.660942 0.837055 Ir\n0.672369 0.333311 0.162945 Ir\n0.994687 0.992970 0.735563 Ir\n0.005313 0.998283 0.264437 Ir\n0.671305 0.339009 0.803844 Ir\n0.328695 0.667703 0.196156 Ir\n0.334579 0.667271 0.752626 Ir\n0.665421 0.332693 0.247374 Ir\n0.000000 0.978851 1.000000 Pd\n0.404994 0.740424 0.932402 Pd\n0.595006 0.335430 0.067598 Pd\n0.598702 0.263980 0.708003 Pd\n0.401298 0.665278 0.291997 Pd\n0.064184 0.066603 0.640195 Pd\n0.935816 0.002420 0.359805 Pd\n0.666196 0.313790 0.427490 Pd\n0.333804 0.647594 0.572510 Pd\n0.326878 0.814871 0.984819 O\n0.491165 0.676232 0.985123 O\n0.169624 0.489649 0.993766 O\n0.673122 0.487994 0.015181 O\n0.830376 0.320025 0.006234 O\n0.508835 0.185067 0.014877 O\n0.814674 0.325110 0.848721 O\n0.505092 0.179350 0.847753 O\n0.668342 0.491702 0.848326 O\n0.185326 0.510436 0.151279 O\n0.331658 0.823360 0.151674 O\n0.494908 0.674258 0.152247 O\n0.993081 0.144257 0.692720 O\n0.149590 0.002446 0.692658 O\n0.828716 0.819433 0.703920 O\n0.006919 0.151176 0.307280 O\n0.171284 0.990716 0.296080 O\n0.850410 0.852855 0.307342 O\n0.677034 0.189506 0.655790 O\n0.514100 0.326509 0.654506 O\n0.833255 0.511399 0.645224 O\n0.322966 0.512472 0.344210 O\n0.166745 0.678145 0.354776 O\n0.485900 0.812410 0.345494 O\n0.497941 0.824168 0.631286 O\n0.324650 0.512844 0.627566 O\n0.186087 0.683129 0.629617 O\n0.502059 0.326228 0.368714 O\n0.813913 0.497042 0.370383 O\n0.675350 0.188194 0.372434 O\n0.829804 0.341492 0.567388 O\n0.511691 0.167575 0.568347 O\n0.657008 0.481749 0.567274 O\n0.170196 0.511689 0.432612 O\n0.342992 0.824741 0.432726 O\n0.488309 0.655885 0.431653 O\n0.998519 0.151476 0.587585 O\n0.140681 0.994845 0.587101 O\n0.816967 0.828957 0.575717 O\n0.001481 0.152957 0.412415 O\n0.183033 0.011990 0.424283 O\n0.859319 0.854164 0.412899 O\n0.328694 0.515042 0.517542 O\n0.180907 0.672023 0.513107 O\n0.489566 0.819850 0.514291 O\n0.671306 0.186348 0.482458 O\n0.510434 0.330284 0.485709 O\n0.819093 0.491117 0.486893 O\n0.000000 0.849448 0.500000 O\n0.849240 0.003987 0.497586 O\n0.150760 0.154747 0.502414 O\n0.841948 0.992395 0.941573 O\n0.151002 0.159130 0.941781 O\n0.007856 0.852433 0.944630 O\n0.158052 0.150447 0.058427 O\n0.992144 0.844576 0.055370 O\n0.848998 0.008128 0.058219 O\n0.995529 0.153854 0.860087 O\n0.162048 0.003228 0.859616 O\n0.843104 0.839833 0.859445 O\n0.004471 0.158325 0.139913 O\n0.156896 0.996729 0.140555 O\n0.837952 0.841180 0.140384 O\n0.831326 0.488517 0.929138 O\n0.658225 0.169124 0.929167 O\n0.508343 0.344124 0.930623 O\n0.168674 0.657191 0.070862 O\n0.491657 0.835781 0.069377 O\n0.341775 0.510899 0.070833 O\n0.332560 0.813868 0.879836 O\n0.478416 0.666081 0.880172 O\n0.159947 0.495164 0.867885 O\n0.667440 0.481308 0.120164 O\n0.840053 0.335217 0.132115 O\n0.521584 0.187665 0.119828 O\n0.840551 0.997366 0.779485 O\n0.159615 0.159724 0.778064 O\n0.006223 0.843867 0.779169 O\n0.159449 0.156814 0.220515 O\n0.993777 0.837644 0.220831 O\n0.840385 0.000109 0.221936 O\n0.663910 0.186288 0.761337 O\n0.524200 0.337836 0.759915 O\n0.838647 0.499265 0.772047 O\n0.336090 0.522378 0.238663 O\n0.161353 0.660618 0.227953 O\n0.475800 0.813637 0.240085 O\n0.490683 0.823179 0.794275 O\n0.329292 0.505930 0.792941 O\n0.182233 0.673962 0.793364 O\n0.509317 0.332496 0.205725 O\n0.817767 0.491730 0.206636 O\n0.670708 0.176638 0.207059 O\n0.341441 0.831160 0.712117 O\n0.487276 0.656235 0.711445 O\n0.168503 0.510916 0.711770 O\n0.658559 0.489718 0.287883 O\n0.831497 0.342413 0.288230 O\n0.512724 0.168959 0.288555 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.667056819116377,
"density_atomic": 0.06216942163941618,
"volume": 2798.803582397843,
"volume_molar": 9.686660421144868,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1197.4169926,
"energy_per_atom": -6.881706854022989,
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"energy_uncorrected": -1129.4039926,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.3163417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.833000Z",
"spacegroup": 5
},
{
"id": "mp-559274",
"created_at": "2022-09-04T14:44:27.476932Z",
"structure_string": "Ba42 Ge4 O10\n1.0\n0.000000 10.649597 10.649597\n10.649597 0.000000 10.649597\n10.649597 10.649597 0.000000\nBa Ge O\n42 4 10\ndirect\n0.954221 0.397828 0.693729 Ba\n0.873862 0.126138 0.126138 Ba\n0.750000 0.750000 0.750000 Ba\n0.376138 0.123862 0.376138 Ba\n0.693729 0.397828 0.954221 Ba\n0.123862 0.376138 0.123862 Ba\n0.125000 0.625000 0.625000 Ba\n0.295779 0.852172 0.556271 Ba\n0.397828 0.693729 0.954221 Ba\n0.295779 0.295779 0.556271 Ba\n0.397828 0.954221 0.954221 Ba\n0.556271 0.852172 0.295779 Ba\n0.556271 0.295779 0.295779 Ba\n0.123862 0.123862 0.376138 Ba\n0.954221 0.397828 0.954221 Ba\n0.873862 0.126138 0.873862 Ba\n0.126138 0.126138 0.873862 Ba\n0.954221 0.954221 0.693729 Ba\n0.376138 0.376138 0.123862 Ba\n0.500000 0.500000 0.500000 Ba\n0.693729 0.954221 0.397828 Ba\n0.295779 0.556271 0.295779 Ba\n0.295779 0.852172 0.295779 Ba\n0.852172 0.295779 0.556271 Ba\n0.123862 0.376138 0.376138 Ba\n0.126138 0.873862 0.873862 Ba\n0.954221 0.693729 0.954221 Ba\n0.954221 0.954221 0.397828 Ba\n0.693729 0.954221 0.954221 Ba\n0.126138 0.873862 0.126138 Ba\n0.873862 0.873862 0.126138 Ba\n0.625000 0.625000 0.625000 Ba\n0.852172 0.556271 0.295779 Ba\n0.295779 0.556271 0.852172 Ba\n0.556271 0.295779 0.852172 Ba\n0.852172 0.295779 0.295779 Ba\n0.397828 0.954221 0.693729 Ba\n0.954221 0.693729 0.397828 Ba\n0.295779 0.295779 0.852172 Ba\n0.376138 0.123862 0.123862 Ba\n0.625000 0.625000 0.125000 Ba\n0.625000 0.125000 0.625000 Ba\n0.125000 0.625000 0.125000 Ge\n0.625000 0.125000 0.125000 Ge\n0.125000 0.125000 0.625000 Ge\n0.125000 0.125000 0.125000 Ge\n0.974330 0.341890 0.341890 O\n0.250000 0.250000 0.250000 O\n0.341890 0.341890 0.974330 O\n0.000000 0.000000 0.000000 O\n0.908110 0.275670 0.908110 O\n0.908110 0.908110 0.908110 O\n0.908110 0.908110 0.275670 O\n0.341890 0.974330 0.341890 O\n0.341890 0.341890 0.341890 O\n0.275670 0.908110 0.908110 O\n",
"nsites": 56,
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"density": 4.274550118900239,
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"volume": 2415.6250047728045,
"volume_molar": 25.97720321806697,
"formula_full": "Ba42 Ge4 O10",
"formula_reduced": "Ba21Ge2O5",
"formula_anonymous": "A2B5C21",
"energy": -206.90248577,
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"formula_reduced": "Ba20As13",
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"updated_at": "2021-11-28T01:34:36.142000Z",
"spacegroup": 43
},
{
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"updated_at": "2021-11-28T01:36:15.388000Z",
"spacegroup": 139
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{
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]
}