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{
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"results": [
{
"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,
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"energy_uncorrected": -1129.4039926,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:55.833000Z",
"spacegroup": 5
},
{
"id": "mp-1185242",
"created_at": "2022-09-04T14:42:53.500187Z",
"structure_string": "Li1 Tm2 Ga1\n1.0\n0.000000 3.553974 3.553974\n3.553974 0.000000 3.553974\n3.553974 3.553974 0.000000\nLi Tm Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
"Li",
"Tm",
"Ga"
],
"chemical_system": "Ga-Li-Tm",
"density": 7.667165974322613,
"density_atomic": 0.04455405706854932,
"volume": 89.77858051951901,
"volume_molar": 13.516481228038435,
"formula_full": "Li1 Tm2 Ga1",
"formula_reduced": "LiTm2Ga",
"formula_anonymous": "ABC2",
"energy": -15.12141645,
"energy_per_atom": -3.7803541125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:56.779000Z",
"spacegroup": 225
},
{
"id": "mp-14134",
"created_at": "2022-09-04T14:43:50.522690Z",
"structure_string": "Lu12 Ga20 O48\n1.0\n-6.133689 6.133689 6.133689\n6.133689 -6.133689 6.133689\n6.133689 6.133689 -6.133689\nLu Ga O\n12 20 48\ndirect\n0.375000 0.125000 0.250000 Lu\n0.750000 0.125000 0.375000 Lu\n0.250000 0.375000 0.125000 Lu\n0.125000 0.250000 0.375000 Lu\n0.375000 0.750000 0.125000 Lu\n0.125000 0.375000 0.750000 Lu\n0.625000 0.875000 0.750000 Lu\n0.250000 0.875000 0.625000 Lu\n0.750000 0.625000 0.875000 Lu\n0.875000 0.750000 0.625000 Lu\n0.625000 0.250000 0.875000 Lu\n0.875000 0.625000 0.250000 Lu\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.375000 0.625000 Ga\n0.250000 0.125000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.125000 0.875000 0.250000 Ga\n0.875000 0.125000 0.750000 Ga\n0.250000 0.625000 0.375000 Ga\n0.375000 0.250000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.125000 0.750000 0.875000 Ga\n0.375000 0.625000 0.750000 Ga\n0.625000 0.750000 0.375000 Ga\n0.416787 0.823178 0.790931 O\n0.874145 0.406391 0.083214 O\n0.093609 0.967754 0.676822 O\n0.532246 0.625855 0.709069 O\n0.676822 0.083213 0.709069 O\n0.625855 0.709069 0.532246 O\n0.625855 0.416786 0.093609 O\n0.709069 0.532246 0.625855 O\n0.823178 0.532246 0.406391 O\n0.967754 0.790931 0.874145 O\n0.790931 0.874145 0.967754 O\n0.709069 0.676822 0.083213 O\n0.416786 0.093609 0.625855 O\n0.406391 0.823178 0.532246 O\n0.083214 0.709069 0.676822 O\n0.093609 0.625855 0.416786 O\n0.532246 0.406391 0.823178 O\n0.083214 0.874145 0.406391 O\n0.967754 0.676822 0.093609 O\n0.176822 0.467754 0.593609 O\n0.676822 0.093609 0.967754 O\n0.790931 0.416786 0.823178 O\n0.406391 0.083213 0.874145 O\n0.874145 0.967754 0.790931 O\n0.583214 0.176822 0.209069 O\n0.125855 0.593609 0.916787 O\n0.906391 0.032246 0.323178 O\n0.467754 0.374145 0.290931 O\n0.323178 0.916786 0.290931 O\n0.374145 0.290931 0.467754 O\n0.374145 0.583213 0.906391 O\n0.290931 0.467754 0.374145 O\n0.125855 0.032246 0.209069 O\n0.593609 0.916786 0.125855 O\n0.209069 0.583214 0.176822 O\n0.176822 0.209069 0.583214 O\n0.323178 0.906391 0.032246 O\n0.032246 0.323178 0.906391 O\n0.916786 0.125855 0.593609 O\n0.467754 0.593609 0.176822 O\n0.906391 0.374145 0.583214 O\n0.916786 0.290931 0.323178 O\n0.593609 0.176822 0.467754 O\n0.583214 0.906391 0.374145 O\n0.290931 0.323178 0.916786 O\n0.209069 0.125855 0.032246 O\n0.032246 0.209069 0.125855 O\n0.823178 0.790931 0.416787 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Ga-Lu-O",
"density": 7.6672722166155465,
"density_atomic": 0.08666919043681773,
"volume": 923.0500434675272,
"volume_molar": 6.94842161285696,
"formula_full": "Lu12 Ga20 O48",
"formula_reduced": "Lu3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -591.53709627,
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"updated_at": "2021-11-28T01:36:18.516000Z",
"spacegroup": 230
},
{
"id": "mp-1218967",
"created_at": "2022-09-04T14:40:13.878479Z",
"structure_string": "Sm1 Si1 Pd1\n1.0\n2.167653 -3.754486 0.000000\n2.167653 3.754486 0.000000\n0.000000 0.000000 3.790269\nSm Si Pd\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Pd\n",
"nsites": 3,
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"elements": [
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],
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"density": 7.667409754930837,
"density_atomic": 0.04862739168984742,
"volume": 61.69362360898229,
"volume_molar": 12.38425617892502,
"formula_full": "Sm1 Si1 Pd1",
"formula_reduced": "SmSiPd",
"formula_anonymous": "ABC",
"energy": -18.00237283,
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"updated_at": "2021-11-28T01:34:51.687000Z",
"spacegroup": 187
},
{
"id": "mp-1106289",
"created_at": "2022-09-04T14:41:54.727199Z",
"structure_string": "Ga14 Pd6\n1.0\n-4.438151 4.438151 4.438151\n4.438151 -4.438151 4.438151\n4.438151 4.438151 -4.438151\nGa Pd\n14 6\ndirect\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.000000 0.000000 0.327558 Ga\n0.000000 0.327558 0.000000 Ga\n0.327558 0.000000 0.000000 Ga\n0.672442 0.672442 0.672442 Ga\n0.000000 0.000000 0.672442 Ga\n0.000000 0.672442 0.000000 Ga\n0.672442 0.000000 0.000000 Ga\n0.327558 0.327558 0.327558 Ga\n0.656120 0.656120 0.000000 Pd\n0.343880 0.000000 0.343880 Pd\n0.000000 0.343880 0.343880 Pd\n0.343880 0.343880 0.000000 Pd\n0.656120 0.000000 0.656120 Pd\n0.000000 0.656120 0.656120 Pd\n",
"nsites": 20,
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"density": 7.667594348388678,
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"volume": 349.67631277163196,
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"formula_full": "Ga14 Pd6",
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"spacegroup": 229
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{
"id": "mp-1215966",
"created_at": "2022-09-04T14:43:51.349413Z",
"structure_string": "Zr3 Ti1 Pb4 O12\n1.0\n1.711944 4.795244 -2.915677\n-1.725637 -4.808765 -3.017169\n-8.481512 4.800292 2.921956\nZr Ti Pb O\n3 1 4 12\ndirect\n0.350506 0.701125 0.113662 Zr\n0.854701 0.708291 0.622080 Zr\n0.103647 0.207098 0.368193 Zr\n0.600218 0.200002 0.866525 Ti\n0.197611 0.396385 0.739851 Pb\n0.695008 0.388925 0.223330 Pb\n0.448340 0.894053 0.485085 Pb\n0.939563 0.881548 0.979241 Pb\n0.767584 0.014603 0.768706 O\n0.279585 0.004022 0.258542 O\n0.476578 0.508479 0.515582 O\n0.968196 0.495840 0.006969 O\n0.973324 0.008013 0.512727 O\n0.479452 0.012436 0.997902 O\n0.498826 0.495662 0.978149 O\n0.999428 0.508514 0.483652 O\n0.272377 0.013924 0.741565 O\n0.755994 0.004872 0.228249 O\n0.777388 0.497012 0.760372 O\n0.285074 0.505996 0.257418 O\n",
"nsites": 20,
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"elements": [
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"Pb",
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"volume": 290.6996669601811,
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"formula_full": "Zr3 Ti1 Pb4 O12",
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{
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