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{
"id": "mp-1100992",
"created_at": "2022-09-04T14:47:41.201714Z",
"structure_string": "V12 Cu10 O33\n1.0\n5.521809 0.470407 -1.010463\n1.479619 9.102555 16.502624\n-0.646450 -1.009086 13.458457\nV Cu O\n12 10 33\ndirect\n0.035173 0.240922 0.231138 V\n0.169505 0.572466 0.229042 V\n0.169688 0.895076 0.237957 V\n0.230241 0.274642 0.661412 V\n0.241861 0.592754 0.682913 V\n0.254060 0.939387 0.648129 V\n0.760621 0.058889 0.349460 V\n0.727870 0.402440 0.344392 V\n0.696570 0.752379 0.312464 V\n0.992343 0.097974 0.763170 V\n0.952110 0.432722 0.771089 V\n0.997469 0.759217 0.773208 V\n0.201804 0.568461 0.464875 Cu\n0.251946 0.150955 0.030108 Cu\n0.272709 0.461451 0.056685 Cu\n0.248520 0.811601 0.013533 Cu\n0.616159 0.175484 0.438742 Cu\n0.644922 0.523060 0.424961 Cu\n0.627011 0.808822 0.493793 Cu\n0.740068 0.173949 0.981229 Cu\n0.729124 0.533004 0.968346 Cu\n0.733127 0.874102 0.949436 Cu\n0.055651 0.019640 0.167385 O\n0.038191 0.359461 0.180615 O\n0.090468 0.683270 0.200838 O\n0.066306 0.051864 0.357413 O\n0.041145 0.421339 0.347826 O\n0.011456 0.763785 0.327209 O\n0.326139 0.107069 0.455921 O\n0.267977 0.432694 0.514489 O\n0.316507 0.746539 0.521439 O\n0.273872 0.145570 0.711528 O\n0.258189 0.487298 0.694829 O\n0.310694 0.795892 0.741693 O\n0.415224 0.181103 0.879340 O\n0.431580 0.500131 0.898507 O\n0.414234 0.877745 0.842867 O\n0.572638 0.141897 0.140064 O\n0.576465 0.480824 0.134674 O\n0.558598 0.830870 0.103689 O\n0.739191 0.198452 0.282477 O\n0.534486 0.501179 0.310075 O\n0.530665 0.843440 0.293910 O\n0.721133 0.233430 0.507651 O\n0.699434 0.578839 0.494278 O\n0.728442 0.889598 0.523545 O\n0.912492 0.269128 0.649477 O\n0.922567 0.593889 0.670550 O\n0.935158 0.944871 0.633065 O\n0.932544 0.305853 0.836230 O\n0.962870 0.630561 0.841373 O\n0.952260 0.980393 0.810196 O\n0.038035 0.002595 0.984728 O\n0.034300 0.321224 0.024835 O\n0.015591 0.675235 0.994003 O\n",
"nsites": 55,
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"elements": [
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"Cu",
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"density_atomic": 0.07337384098337205,
"volume": 749.5859459294775,
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"formula_full": "V12 Cu10 O33",
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"updated_at": "2021-11-28T01:38:17.914000Z",
"spacegroup": 1
},
{
"id": "mp-675164",
"created_at": "2022-09-04T14:42:15.099687Z",
"structure_string": "La12 Cu10 O31\n1.0\n5.819174 3.336329 0.000000\n-5.819174 3.336329 0.000000\n0.000000 0.041868 20.684097\nLa Cu O\n12 10 31\ndirect\n0.999706 0.999698 0.128965 La\n0.986112 0.000006 0.386336 La\n0.999994 0.013888 0.613664 La\n0.000302 0.000294 0.871035 La\n0.665925 0.333069 0.129709 La\n0.665121 0.328998 0.617450 La\n0.671002 0.334879 0.382550 La\n0.666931 0.334075 0.870291 La\n0.333114 0.667172 0.870989 La\n0.333154 0.649831 0.382512 La\n0.350169 0.666846 0.617488 La\n0.332828 0.666886 0.129011 La\n0.159342 0.329975 0.255626 Cu\n0.170543 0.334673 0.744092 Cu\n0.166384 0.332984 0.000013 Cu\n0.665327 0.829457 0.255908 Cu\n0.667016 0.833616 0.999987 Cu\n0.670025 0.840658 0.744374 Cu\n0.161182 0.838818 0.500000 Cu\n0.166380 0.833620 0.000000 Cu\n0.170660 0.839906 0.256424 Cu\n0.160094 0.829340 0.743576 Cu\n0.007490 0.992510 0.500000 O\n0.000945 0.999055 0.000000 O\n0.667144 0.000241 0.327670 O\n0.648405 0.006125 0.574207 O\n0.668932 0.001982 0.076131 O\n0.995037 0.332415 0.180043 O\n0.997635 0.998792 0.254215 O\n0.001208 0.002365 0.745785 O\n0.325445 0.323642 0.327176 O\n0.338613 0.337313 0.819667 O\n0.357158 0.342806 0.577866 O\n0.334479 0.334522 0.076159 O\n0.004658 0.676090 0.328367 O\n0.993875 0.351595 0.425793 O\n0.998018 0.331068 0.923869 O\n0.999759 0.332856 0.672330 O\n0.662687 0.661387 0.180333 O\n0.676358 0.674555 0.672824 O\n0.657194 0.642842 0.422134 O\n0.665478 0.665521 0.923841 O\n0.332201 0.667799 0.000000 O\n0.330658 0.665960 0.256038 O\n0.334040 0.669342 0.743962 O\n0.667585 0.004963 0.819957 O\n0.013361 0.660454 0.568229 O\n0.995791 0.662321 0.819764 O\n0.999648 0.667248 0.076651 O\n0.337679 0.004209 0.180236 O\n0.323910 0.995342 0.671633 O\n0.339546 0.986639 0.431771 O\n0.332752 0.000352 0.923349 O\n",
"nsites": 53,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-La-O",
"density": 5.785590446912043,
"density_atomic": 0.06599014679039569,
"volume": 803.1502061715933,
"volume_molar": 9.125818099978028,
"formula_full": "La12 Cu10 O31",
"formula_reduced": "La12Cu10O31",
"formula_anonymous": "A10B12C31",
"energy": -388.44703864,
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"updated_at": "2021-11-28T01:35:43.735000Z",
"spacegroup": 5
},
{
"id": "mp-698692",
"created_at": "2022-09-04T14:48:12.798479Z",
"structure_string": "Sr12 Co10 O27\n1.0\n9.567357 0.000000 0.000000\n-4.740747 8.370680 0.000000\n-4.675905 -2.732270 8.627098\nSr Co O\n12 10 27\ndirect\n0.269449 0.813762 0.370463 Sr\n0.090840 0.402992 0.129022 Sr\n0.534720 0.954274 0.861599 Sr\n0.457016 0.546383 0.642923 Sr\n0.267344 0.310922 0.865193 Sr\n0.091318 0.899746 0.627631 Sr\n0.908504 0.099147 0.376016 Sr\n0.712116 0.672534 0.131663 Sr\n0.548576 0.455504 0.360321 Sr\n0.465151 0.050611 0.142860 Sr\n0.912734 0.585571 0.869076 Sr\n0.728968 0.185350 0.624170 Sr\n0.913494 0.449938 0.337786 Co\n0.691215 0.344713 0.042364 Co\n0.502904 0.252844 0.751334 Co\n0.325691 0.167634 0.474783 Co\n0.126874 0.072003 0.184209 Co\n0.886370 0.949646 0.818579 Co\n0.685243 0.840971 0.528334 Co\n0.500213 0.750863 0.249759 Co\n0.311758 0.653787 0.957423 Co\n0.085184 0.550629 0.659558 Co\n0.640538 0.899915 0.705128 O\n0.960415 0.555280 0.194737 O\n0.804540 0.239933 0.190730 O\n0.744994 0.280090 0.890102 O\n0.626935 0.384983 0.185731 O\n0.609861 0.464229 0.891284 O\n0.589829 0.367799 0.617597 O\n0.416512 0.138113 0.882706 O\n0.393868 0.040478 0.607979 O\n0.258158 0.223139 0.614998 O\n0.213677 0.273237 0.323313 O\n0.080743 0.652020 0.502479 O\n0.027613 0.932639 0.277724 O\n0.939468 0.052287 0.669615 O\n0.918428 0.350434 0.495255 O\n0.813368 0.747170 0.712517 O\n0.744540 0.775856 0.385320 O\n0.596775 0.960047 0.383019 O\n0.581492 0.862450 0.116194 O\n0.429732 0.645602 0.398036 O\n0.393782 0.535500 0.114252 O\n0.383711 0.616891 0.823287 O\n0.253887 0.716522 0.107919 O\n0.193419 0.756490 0.806655 O\n0.086708 0.120194 0.000942 O\n0.044197 0.441312 0.803149 O\n0.376126 0.115068 0.313769 O\n",
"nsites": 49,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 4.981725288092903,
"density_atomic": 0.07092161704160345,
"volume": 690.9035925006621,
"volume_molar": 8.491262623731973,
"formula_full": "Sr12 Co10 O27",
"formula_reduced": "Sr12Co10O27",
"formula_anonymous": "A10B12C27",
"energy": -332.70310114000006,
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"updated_at": "2021-11-28T01:38:25.324000Z",
"spacegroup": 1
},
{
"id": "mp-676309",
"created_at": "2022-09-04T14:42:12.768880Z",
"structure_string": "Sr11 Ru10 O33\n1.0\n8.894832 0.000000 0.000000\n-3.565027 8.205745 0.000000\n-0.019002 -2.002954 9.527350\nSr Ru O\n11 10 33\ndirect\n0.385001 0.256675 0.042955 Sr\n0.213569 0.828131 0.127342 Sr\n0.043516 0.341840 0.211927 Sr\n0.872596 0.915306 0.300322 Sr\n0.681142 0.456294 0.408957 Sr\n0.500000 0.000000 0.500000 Sr\n0.318858 0.543706 0.591043 Sr\n0.127404 0.084694 0.699678 Sr\n0.956484 0.658160 0.788073 Sr\n0.786431 0.171869 0.872658 Sr\n0.614999 0.743325 0.957045 Sr\n0.815774 0.544853 0.090751 Ru\n0.636832 0.089788 0.182801 Ru\n0.451874 0.635741 0.271340 Ru\n0.270512 0.181005 0.366525 Ru\n0.090570 0.724451 0.452049 Ru\n0.909430 0.275549 0.547951 Ru\n0.729488 0.818995 0.633475 Ru\n0.548126 0.364259 0.728660 Ru\n0.363168 0.910212 0.817199 Ru\n0.184226 0.455147 0.909249 Ru\n0.904886 0.761813 0.049542 O\n0.723550 0.311230 0.140594 O\n0.808367 0.045940 0.095668 O\n0.500000 0.000000 0.000000 O\n0.541100 0.861229 0.227582 O\n0.633515 0.585777 0.182586 O\n0.317470 0.546890 0.087889 O\n0.362362 0.407679 0.320537 O\n0.142508 0.095596 0.193323 O\n0.449177 0.137901 0.279170 O\n0.183054 0.955621 0.412935 O\n0.273477 0.681928 0.364665 O\n0.951457 0.631944 0.272482 O\n0.000000 0.500000 0.500000 O\n0.089823 0.230857 0.458702 O\n0.768147 0.179543 0.366878 O\n0.816946 0.044379 0.587065 O\n0.910177 0.769143 0.541298 O\n0.586378 0.722644 0.448873 O\n0.637638 0.592321 0.679463 O\n0.726523 0.318072 0.635335 O\n0.413622 0.277356 0.551127 O\n0.458900 0.138771 0.772418 O\n0.550823 0.862099 0.720830 O\n0.231853 0.820457 0.633122 O\n0.276450 0.688770 0.859406 O\n0.366485 0.414223 0.817414 O\n0.048543 0.368056 0.727518 O\n0.095114 0.238187 0.950458 O\n0.191633 0.954060 0.904332 O\n0.857492 0.904404 0.806677 O\n0.000000 0.500000 0.000000 O\n0.682530 0.453110 0.912111 O\n",
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"elements": [
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"density": 5.975790063616171,
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"volume": 695.3891120732691,
"volume_molar": 7.755057621993781,
"formula_full": "Sr11 Ru10 O33",
"formula_reduced": "Sr11Ru10O33",
"formula_anonymous": "A10B11C33",
"energy": -392.08189995,
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"updated_at": "2021-11-28T01:35:34.813000Z",
"spacegroup": 2
},
{
"id": "mp-532249",
"created_at": "2022-09-04T14:40:08.054096Z",
"structure_string": "Na22 Ti20 O42\n1.0\n5.719643 0.000000 0.000000\n-2.445655 -8.803180 0.000000\n-2.448034 0.667822 -18.192562\nNa Ti O\n22 20 42\ndirect\n0.153897 0.855219 0.146943 Na\n0.002748 0.658083 0.000605 Na\n0.289790 0.715674 0.286305 Na\n0.146891 0.529882 0.143599 Na\n0.997252 0.341917 0.999395 Na\n0.429017 0.571367 0.428662 Na\n0.286139 0.380853 0.285339 Na\n0.143052 0.191762 0.143485 Na\n0.571581 0.094112 0.071166 Na\n0.570983 0.428633 0.571338 Na\n0.429370 0.238406 0.428857 Na\n0.288672 0.047818 0.288343 Na\n0.430340 0.904769 0.428462 Na\n0.846103 0.144781 0.853057 Na\n0.570630 0.761594 0.571143 Na\n0.710210 0.284326 0.713695 Na\n0.569660 0.095231 0.571538 Na\n0.856948 0.808238 0.856515 Na\n0.713861 0.619147 0.714661 Na\n0.711328 0.952182 0.711657 Na\n0.428419 0.905888 0.928834 Na\n0.853109 0.470118 0.856401 Na\n0.000000 0.000000 0.000000 Ti\n0.562202 0.771374 0.067087 Ti\n0.715034 0.619266 0.214301 Ti\n0.557963 0.416930 0.069479 Ti\n0.860516 0.477665 0.359550 Ti\n0.711612 0.282660 0.212704 Ti\n0.859149 0.145591 0.357077 Ti\n0.997607 0.329988 0.497722 Ti\n0.724302 0.951285 0.208897 Ti\n0.857180 0.805805 0.356896 Ti\n0.142820 0.194195 0.643104 Ti\n0.000000 0.000000 0.500000 Ti\n0.275698 0.048715 0.791103 Ti\n0.140851 0.854409 0.642923 Ti\n0.002393 0.670012 0.502278 Ti\n0.288388 0.717340 0.787296 Ti\n0.139484 0.522335 0.640450 Ti\n0.442037 0.583070 0.930521 Ti\n0.284966 0.380734 0.785699 Ti\n0.437798 0.228626 0.932913 Ti\n0.306768 0.866765 0.039824 O\n0.335554 0.553009 0.034649 O\n0.476378 0.744673 0.177941 O\n0.797875 0.631758 0.110812 O\n0.468664 0.408838 0.177216 O\n0.290917 0.219321 0.030557 O\n0.610860 0.601492 0.319249 O\n0.954685 0.493092 0.254037 O\n0.817828 0.324645 0.114205 O\n0.756410 0.459736 0.462830 O\n0.618648 0.271869 0.320525 O\n0.487918 0.080792 0.188209 O\n0.847891 0.963526 0.106593 O\n0.106757 0.349726 0.394178 O\n0.960548 0.160260 0.251591 O\n0.896360 0.314971 0.604982 O\n0.625680 0.934993 0.319061 O\n0.752625 0.124756 0.461892 O\n0.101136 0.017245 0.395850 O\n0.961331 0.826544 0.252783 O\n0.244058 0.207802 0.537778 O\n0.898864 0.982755 0.604150 O\n0.038669 0.173456 0.747217 O\n0.755942 0.792198 0.462222 O\n0.103640 0.685029 0.395018 O\n0.374320 0.065007 0.680939 O\n0.247375 0.875244 0.538108 O\n0.152109 0.036474 0.893407 O\n0.893243 0.650274 0.605822 O\n0.039452 0.839740 0.748409 O\n0.381352 0.728131 0.679475 O\n0.243590 0.540264 0.537170 O\n0.512082 0.919208 0.811791 O\n0.182172 0.675355 0.885795 O\n0.045315 0.506908 0.745963 O\n0.389140 0.398508 0.680751 O\n0.709083 0.780679 0.969443 O\n0.531336 0.591162 0.822784 O\n0.202125 0.368242 0.889188 O\n0.664446 0.446991 0.965351 O\n0.523622 0.255327 0.822059 O\n0.693232 0.133235 0.960176 O\n",
"nsites": 84,
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"elements": [
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"density": 3.8704624606690285,
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"volume": 916.0145418516879,
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"formula_full": "Na22 Ti20 O42",
"formula_reduced": "Na11Ti10O21",
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"energy": -626.1448588100001,
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},
{
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"structure_string": "Ho22 Ge20\n1.0\n-5.454791 5.454791 8.206520\n5.454791 -5.454791 8.206520\n5.454791 5.454791 -8.206520\nHo Ge\n22 20\ndirect\n0.809820 0.061995 0.252176 Ho\n0.809820 0.557644 0.747824 Ho\n0.061995 0.809820 0.252176 Ho\n0.557644 0.809820 0.747824 Ho\n0.190180 0.938005 0.747824 Ho\n0.190180 0.442356 0.252176 Ho\n0.938005 0.190180 0.747824 Ho\n0.442356 0.190180 0.252176 Ho\n0.177548 0.177548 0.355095 Ho\n0.822452 0.822452 0.644905 Ho\n0.177548 0.822452 0.000000 Ho\n0.822452 0.177548 0.000000 Ho\n0.660009 0.660009 0.000000 Ho\n0.339991 0.339991 0.000000 Ho\n0.602573 0.926624 0.324051 Ho\n0.602573 0.278522 0.675949 Ho\n0.926624 0.602573 0.324051 Ho\n0.278522 0.602573 0.675949 Ho\n0.397427 0.073376 0.675949 Ho\n0.397427 0.721478 0.324051 Ho\n0.073376 0.397427 0.675949 Ho\n0.721478 0.397427 0.324051 Ho\n0.360577 0.000000 0.360577 Ge\n0.639423 0.000000 0.639423 Ge\n0.000000 0.639423 0.639423 Ge\n0.000000 0.360577 0.360577 Ge\n0.887061 0.887061 0.000000 Ge\n0.112939 0.112939 0.000000 Ge\n0.379962 0.379962 0.759924 Ge\n0.620038 0.620038 0.240076 Ge\n0.379962 0.620038 0.000000 Ge\n0.620038 0.379962 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.891011 0.891011 0.419679 Ge\n0.471332 0.471332 0.580321 Ge\n0.891011 0.471332 0.000000 Ge\n0.471332 0.891011 0.000000 Ge\n0.108989 0.108989 0.580321 Ge\n0.528668 0.528668 0.419679 Ge\n0.108989 0.528668 0.000000 Ge\n0.528668 0.108989 0.000000 Ge\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Ho",
"Ge"
],
"chemical_system": "Ge-Ho",
"density": 8.638649682119626,
"density_atomic": 0.043000552554335596,
"volume": 976.7316349465208,
"volume_molar": 14.004798548554483,
"formula_full": "Ho22 Ge20",
"formula_reduced": "Ho11Ge10",
"formula_anonymous": "A10B11",
"energy": -228.75065876,
"energy_per_atom": -5.4464442561904765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.75065876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0321921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.246000Z",
"spacegroup": 139
}
]
}