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{
"id": "mp-14356",
"created_at": "2022-09-04T14:42:22.698756Z",
"structure_string": "Dy6 Mn2 B14\n1.0\n1.720535 -7.879317 0.000000\n1.720535 7.879317 0.000000\n0.000000 0.000000 9.297659\nDy Mn B\n6 2 14\ndirect\n0.760079 0.239921 0.250000 Dy\n0.239921 0.760079 0.750000 Dy\n0.896046 0.103954 0.560460 Dy\n0.103954 0.896046 0.439540 Dy\n0.103954 0.896046 0.060460 Dy\n0.896046 0.103954 0.939540 Dy\n0.946341 0.053659 0.250000 Mn\n0.053659 0.946341 0.750000 Mn\n0.539375 0.460625 0.250000 B\n0.460625 0.539375 0.750000 B\n0.521773 0.478227 0.901720 B\n0.478227 0.521773 0.098280 B\n0.478227 0.521773 0.401720 B\n0.521773 0.478227 0.598280 B\n0.629807 0.370193 0.846998 B\n0.370193 0.629807 0.153002 B\n0.727344 0.272656 0.967614 B\n0.272656 0.727344 0.032386 B\n0.272656 0.727344 0.467614 B\n0.727344 0.272656 0.532386 B\n0.629807 0.370193 0.653002 B\n0.370193 0.629807 0.346998 B\n",
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{
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"structure_string": "Ba2 Bi24 Mo8 W2 O68\n1.0\n5.925307 0.000000 0.000000\n0.000000 11.969908 0.000000\n0.000000 5.689575 24.930703\nBa Bi Mo W O\n2 24 8 2 68\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.473638 0.638539 0.321496 Bi\n0.525597 0.263457 0.841335 Bi\n0.027956 0.078683 0.906877 Bi\n0.965915 0.245015 0.102442 Bi\n0.525597 0.736543 0.658665 Bi\n0.071381 0.844047 0.245090 Bi\n0.027956 0.921317 0.593123 Bi\n0.034085 0.754985 0.897558 Bi\n0.570160 0.042332 0.174961 Bi\n0.429840 0.042332 0.674961 Bi\n0.965915 0.754985 0.397558 Bi\n0.526362 0.361461 0.678504 Bi\n0.473638 0.361461 0.178504 Bi\n0.474403 0.736543 0.158665 Bi\n0.972044 0.078683 0.406877 Bi\n0.429840 0.957668 0.825039 Bi\n0.972044 0.921317 0.093123 Bi\n0.474403 0.263457 0.341335 Bi\n0.928619 0.155953 0.754910 Bi\n0.071381 0.155953 0.254910 Bi\n0.034085 0.245015 0.602442 Bi\n0.928619 0.844047 0.745090 Bi\n0.570160 0.957668 0.325039 Bi\n0.526362 0.638539 0.821496 Bi\n0.523546 0.845264 0.986340 Mo\n0.991680 0.423271 0.420073 Mo\n0.991680 0.576729 0.079927 Mo\n0.008320 0.423271 0.920073 Mo\n0.476454 0.154736 0.013660 Mo\n0.476454 0.845264 0.486340 Mo\n0.008320 0.576729 0.579927 Mo\n0.523546 0.154736 0.513660 Mo\n0.021892 0.500000 0.750000 W\n0.978108 0.500000 0.250000 W\n0.745886 0.498001 0.585264 O\n0.745886 0.501999 0.914736 O\n0.413417 0.269967 0.541645 O\n0.216174 0.764294 0.333752 O\n0.756112 0.000000 0.250000 O\n0.623436 0.265216 0.758305 O\n0.724274 0.133740 0.340900 O\n0.790178 0.113528 0.547190 O\n0.764748 0.123240 0.844921 O\n0.910647 0.935347 0.367475 O\n0.376564 0.265216 0.258305 O\n0.235252 0.123240 0.344921 O\n0.545215 0.204891 0.441944 O\n0.158313 0.506895 0.192159 O\n0.322411 0.958887 0.969483 O\n0.841687 0.493105 0.807841 O\n0.376564 0.734784 0.241695 O\n0.254114 0.498001 0.085264 O\n0.158313 0.493105 0.307841 O\n0.910647 0.064653 0.132525 O\n0.254114 0.501999 0.414736 O\n0.413417 0.730033 0.958355 O\n0.677589 0.958887 0.469483 O\n0.076591 0.378705 0.989538 O\n0.841687 0.506895 0.692159 O\n0.764748 0.876760 0.655079 O\n0.586583 0.269967 0.041645 O\n0.233165 0.476904 0.605810 O\n0.545215 0.795109 0.058056 O\n0.923409 0.378705 0.489538 O\n0.285939 0.228390 0.667944 O\n0.089353 0.064653 0.632525 O\n0.790178 0.886472 0.952810 O\n0.076591 0.621295 0.510462 O\n0.268241 0.000000 0.250000 O\n0.010400 0.702627 0.107741 O\n0.233165 0.523096 0.894190 O\n0.203234 0.373648 0.758961 O\n0.923409 0.621295 0.010462 O\n0.677589 0.041113 0.030517 O\n0.714061 0.771610 0.332056 O\n0.766835 0.523096 0.394190 O\n0.243888 0.000000 0.750000 O\n0.089353 0.935347 0.867475 O\n0.209822 0.113528 0.047190 O\n0.731759 0.000000 0.750000 O\n0.783826 0.764294 0.833752 O\n0.724274 0.866260 0.159100 O\n0.010400 0.297373 0.392259 O\n0.275726 0.866260 0.659100 O\n0.454785 0.204891 0.941944 O\n0.275726 0.133740 0.840900 O\n0.285939 0.771610 0.832056 O\n0.216174 0.235706 0.166248 O\n0.586583 0.730033 0.458355 O\n0.796766 0.626352 0.241039 O\n0.454785 0.795109 0.558056 O\n0.322411 0.041113 0.530517 O\n0.989600 0.702627 0.607741 O\n0.783826 0.235706 0.666248 O\n0.623436 0.734784 0.741695 O\n0.209822 0.886472 0.452810 O\n0.203234 0.626352 0.741039 O\n0.235252 0.876760 0.155079 O\n0.796766 0.373648 0.258961 O\n0.989600 0.297373 0.892259 O\n0.766835 0.476904 0.105810 O\n0.714061 0.228390 0.167944 O\n",
"nsites": 104,
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"elements": [
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"density": 7.055797488591342,
"density_atomic": 0.0588162247723303,
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"volume_molar": 10.238910748370705,
"formula_full": "Ba2 Bi24 Mo8 W2 O68",
"formula_reduced": "BaBi12Mo4WO34",
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"energy": -745.6676972,
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"updated_at": "2021-11-28T01:35:47.591000Z",
"spacegroup": 13
},
{
"id": "mp-1194217",
"created_at": "2022-09-04T14:42:22.319403Z",
"structure_string": "Al2 P6 N2 O20\n1.0\n0.000000 -5.085622 0.000000\n-0.134701 0.000000 -7.810551\n10.899051 0.000000 2.884109\nAl P N O\n2 6 2 20\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.487951 0.245620 0.478661 P\n0.487951 0.254380 0.021339 P\n0.512049 0.754380 0.521339 P\n0.512049 0.745620 0.978661 P\n0.776224 0.750000 0.750000 P\n0.223776 0.250000 0.250000 P\n0.003326 0.250000 0.750000 N\n0.996674 0.750000 0.250000 N\n0.228879 0.701758 0.502447 O\n0.228879 0.798242 0.997553 O\n0.771121 0.298242 0.497553 O\n0.771121 0.201758 0.002447 O\n0.413072 0.422718 0.969481 O\n0.413072 0.077282 0.530519 O\n0.586928 0.577282 0.030519 O\n0.586928 0.922718 0.469481 O\n0.283930 0.378119 0.542741 O\n0.283930 0.121881 0.957259 O\n0.716070 0.621881 0.457259 O\n0.716070 0.878119 0.042741 O\n0.573347 0.674532 0.833067 O\n0.573347 0.825468 0.666933 O\n0.426653 0.325468 0.166934 O\n0.426653 0.174532 0.333066 O\n0.929721 0.598148 0.669785 O\n0.929721 0.901852 0.830215 O\n0.070279 0.401852 0.330215 O\n0.070279 0.098148 0.169785 O\n",
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],
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"density": 2.2649361131431993,
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"volume": 430.9510379367403,
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"formula_full": "Al2 P6 N2 O20",
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{
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"created_at": "2022-09-04T14:42:23.593949Z",
"structure_string": "Sr4 Mn3 Cl2 O8\n1.0\n3.892164 0.000000 -0.462425\n-0.054940 3.891776 -0.462425\n0.007200 0.007302 16.671708\nSr Mn Cl O\n4 3 2 8\ndirect\n0.678029 0.678028 0.356056 Sr\n0.321973 0.321972 0.643944 Sr\n0.557083 0.557081 0.114165 Sr\n0.442917 0.442918 0.885834 Sr\n0.000000 0.000000 0.000000 Mn\n0.880354 0.880354 0.760707 Mn\n0.119648 0.119646 0.239293 Mn\n0.214502 0.214504 0.429005 Cl\n0.785497 0.785498 0.570995 Cl\n0.128820 0.628820 0.257641 O\n0.371181 0.871179 0.742359 O\n0.999999 0.499999 0.000000 O\n0.500001 0.000000 0.000000 O\n0.628821 0.128820 0.257641 O\n0.059881 0.059883 0.119764 O\n0.871180 0.371180 0.742359 O\n0.940119 0.940119 0.880236 O\n",
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"formula_full": "Sr4 Mn3 Cl2 O8",
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{
"id": "mp-1105968",
"created_at": "2022-09-04T14:42:24.349445Z",
"structure_string": "B2 H12 N2\n1.0\n3.020034 -3.257424 0.000000\n3.020034 3.257424 0.000000\n0.000000 0.000000 6.055618\nB H N\n2 12 2\ndirect\n0.152619 0.847381 0.709394 B\n0.847381 0.152619 0.209394 B\n0.186396 0.813604 0.066705 H\n0.813604 0.186396 0.566705 H\n0.512595 0.762180 0.948276 H\n0.237820 0.487404 0.948276 H\n0.487405 0.237820 0.448276 H\n0.762180 0.512595 0.448276 H\n0.266981 0.733019 0.549846 H\n0.733019 0.266981 0.049846 H\n0.209703 0.121662 0.709485 H\n0.878338 0.790297 0.709485 H\n0.790297 0.878338 0.209485 H\n0.121662 0.209703 0.209485 H\n0.283387 0.716613 0.931633 N\n0.716613 0.283387 0.431633 N\n",
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{
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"structure_string": "Li8 U4 O16\n1.0\n5.182156 0.000000 0.000000\n0.000000 6.104953 0.000000\n0.000000 0.000000 10.673786\nLi U O\n8 4 16\ndirect\n0.540200 0.750000 0.923774 Li\n0.040200 0.250000 0.576226 Li\n0.459800 0.250000 0.076226 Li\n0.959800 0.750000 0.423774 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.987697 0.750000 0.738383 U\n0.487697 0.250000 0.761617 U\n0.012303 0.250000 0.261617 U\n0.512303 0.750000 0.238383 U\n0.173777 0.750000 0.897710 O\n0.214424 0.250000 0.414048 O\n0.285576 0.250000 0.914048 O\n0.714424 0.750000 0.085952 O\n0.266098 0.013647 0.167264 O\n0.766098 0.986353 0.332736 O\n0.733902 0.513647 0.832736 O\n0.233902 0.486353 0.667264 O\n0.733902 0.986353 0.832736 O\n0.233902 0.013647 0.667264 O\n0.266098 0.486353 0.167264 O\n0.766098 0.513647 0.332736 O\n0.826223 0.250000 0.102290 O\n0.326223 0.750000 0.397710 O\n0.785576 0.750000 0.585952 O\n0.673777 0.250000 0.602290 O\n",
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"formula_full": "Li8 U4 O16",
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{
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