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{
"id": "mp-744682",
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"structure_string": "Cr16 Bi8 O58\n1.0\n5.068868 0.000000 0.000000\n-0.214469 13.363182 0.000000\n-1.112867 -1.832984 18.630982\nCr Bi O\n16 8 58\ndirect\n0.216045 0.110718 0.458370 Cr\n0.783955 0.889282 0.541630 Cr\n0.263434 0.887546 0.047994 Cr\n0.736566 0.112454 0.952006 Cr\n0.200964 0.608625 0.956602 Cr\n0.799036 0.391375 0.043398 Cr\n0.275028 0.388902 0.545821 Cr\n0.724972 0.611098 0.454179 Cr\n0.299003 0.617745 0.244393 Cr\n0.700997 0.382255 0.755607 Cr\n0.321433 0.120498 0.743085 Cr\n0.678567 0.879502 0.256915 Cr\n0.169919 0.878173 0.766762 Cr\n0.830081 0.121827 0.233238 Cr\n0.294554 0.378737 0.268109 Cr\n0.705446 0.621263 0.731891 Cr\n0.224458 0.806816 0.403105 Bi\n0.775542 0.193184 0.596895 Bi\n0.236986 0.305397 0.901899 Bi\n0.763014 0.694603 0.098101 Bi\n0.730471 0.301955 0.408842 Bi\n0.269529 0.698045 0.591158 Bi\n0.687037 0.796124 0.910130 Bi\n0.312963 0.203876 0.089870 Bi\n0.447314 0.681496 0.476527 O\n0.552686 0.318504 0.523473 O\n0.367057 0.501348 0.582052 O\n0.632943 0.498652 0.417948 O\n0.096940 0.329093 0.600449 O\n0.903060 0.670907 0.399551 O\n0.090103 0.822581 0.101120 O\n0.909897 0.177419 0.898880 O\n0.082218 0.321718 0.029120 O\n0.917782 0.678282 0.970880 O\n0.379191 0.110557 0.537571 O\n0.620809 0.889443 0.462429 O\n0.064278 0.815689 0.527018 O\n0.935722 0.184311 0.472982 O\n0.364649 0.608963 0.035470 O\n0.635351 0.391037 0.964530 O\n0.546182 0.818317 0.023829 O\n0.453818 0.181683 0.976171 O\n0.390075 0.662967 0.901570 O\n0.609925 0.337033 0.098430 O\n0.348918 0.999395 0.086786 O\n0.651082 0.000605 0.913214 O\n0.081941 0.897566 0.973989 O\n0.918059 0.102434 0.026011 O\n0.089050 0.398095 0.471132 O\n0.910950 0.601905 0.528868 O\n0.403323 0.163194 0.402921 O\n0.596677 0.836806 0.597079 O\n0.401010 0.691202 0.317963 O\n0.598990 0.308798 0.682037 O\n0.412928 0.195383 0.817478 O\n0.587072 0.804617 0.182522 O\n0.129989 0.995526 0.426126 O\n0.870011 0.004474 0.573874 O\n0.124595 0.493548 0.922084 O\n0.875405 0.506452 0.077916 O\n0.175911 0.311073 0.193478 O\n0.824089 0.688927 0.806522 O\n0.169817 0.822347 0.683241 O\n0.830183 0.177653 0.316759 O\n0.541831 0.597242 0.192223 O\n0.458169 0.402758 0.807777 O\n0.179590 0.503888 0.270747 O\n0.820410 0.496112 0.729253 O\n0.578755 0.093430 0.696842 O\n0.421245 0.906570 0.303158 O\n0.058874 0.670687 0.200422 O\n0.941126 0.329313 0.799578 O\n0.100000 0.172283 0.691230 O\n0.900000 0.827717 0.308770 O\n0.175342 0.015630 0.771774 O\n0.824658 0.984370 0.228226 O\n0.196634 0.329489 0.339183 O\n0.803366 0.670511 0.660817 O\n0.268666 0.834721 0.844835 O\n0.731334 0.165279 0.155165 O\n0.385686 0.623172 0.726810 O\n0.614314 0.376828 0.273190 O\n",
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Cr-O",
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"density_atomic": 0.06497663868356736,
"volume": 1261.9920276168098,
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"formula_full": "Cr16 Bi8 O58",
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"energy": -606.28638675,
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"updated_at": "2021-11-28T01:36:36.985000Z",
"spacegroup": 2
},
{
"id": "mp-1199387",
"created_at": "2022-09-04T14:40:19.787456Z",
"structure_string": "Cr16 Bi4 N4 O56\n1.0\n17.347340 0.000000 0.000000\n0.000000 8.516262 0.000000\n0.000000 0.235701 8.907604\nCr Bi N O\n16 4 4 56\ndirect\n0.316045 0.583466 0.790061 Cr\n0.816045 0.916534 0.209939 Cr\n0.683955 0.416534 0.209939 Cr\n0.183955 0.083466 0.790061 Cr\n0.447728 0.869406 0.736185 Cr\n0.947728 0.630594 0.263815 Cr\n0.552272 0.130594 0.263815 Cr\n0.052272 0.369406 0.736185 Cr\n0.795900 0.666112 0.766262 Cr\n0.295900 0.833888 0.233738 Cr\n0.204100 0.333888 0.233738 Cr\n0.704100 0.166112 0.766262 Cr\n0.941574 0.911496 0.795664 Cr\n0.441574 0.588504 0.204336 Cr\n0.058426 0.088504 0.204336 Cr\n0.558426 0.411496 0.795664 Cr\n0.625306 0.791321 0.005968 Bi\n0.125306 0.708679 0.994032 Bi\n0.374694 0.208679 0.994032 Bi\n0.874694 0.291321 0.005968 Bi\n0.124510 0.748455 0.500848 N\n0.624510 0.751545 0.499152 N\n0.875490 0.251545 0.499152 N\n0.375490 0.248455 0.500848 N\n0.745760 0.367688 0.077442 O\n0.245760 0.132312 0.922558 O\n0.254240 0.632312 0.922558 O\n0.754240 0.867688 0.077442 O\n0.496931 0.725507 0.125999 O\n0.996931 0.774493 0.874001 O\n0.503069 0.274493 0.874001 O\n0.003069 0.225507 0.125999 O\n0.898889 0.798357 0.189640 O\n0.398889 0.701643 0.810360 O\n0.101111 0.201643 0.810360 O\n0.601111 0.298357 0.189640 O\n0.601196 0.969999 0.218383 O\n0.101196 0.530001 0.781617 O\n0.398804 0.030001 0.781617 O\n0.898804 0.469999 0.218383 O\n0.536296 0.867481 0.807086 O\n0.036296 0.632519 0.192914 O\n0.463704 0.132519 0.192914 O\n0.963704 0.367481 0.807086 O\n0.355341 0.669067 0.276051 O\n0.855341 0.830933 0.723949 O\n0.644659 0.330933 0.723949 O\n0.144659 0.169067 0.276051 O\n0.582371 0.541528 0.924933 O\n0.082371 0.958472 0.075067 O\n0.417629 0.458472 0.075067 O\n0.917629 0.041528 0.924933 O\n0.705239 0.724357 0.806770 O\n0.205239 0.775643 0.193230 O\n0.294761 0.275643 0.193230 O\n0.794761 0.224357 0.806770 O\n0.792300 0.560880 0.620821 O\n0.292300 0.939120 0.379179 O\n0.207700 0.439120 0.379179 O\n0.707700 0.060880 0.620821 O\n0.665417 0.063869 0.905735 O\n0.165417 0.436131 0.094265 O\n0.334583 0.936131 0.094265 O\n0.834583 0.563869 0.905735 O\n0.660244 0.608190 0.195508 O\n0.160244 0.891810 0.804492 O\n0.339756 0.391810 0.804492 O\n0.839756 0.108190 0.195508 O\n0.778404 0.882269 0.370288 O\n0.278404 0.617731 0.629712 O\n0.221596 0.117731 0.629712 O\n0.721596 0.382269 0.370288 O\n0.548335 0.138530 0.442914 O\n0.048335 0.361470 0.557086 O\n0.451665 0.861470 0.557086 O\n0.951665 0.638530 0.442914 O\n0.486005 0.501689 0.340411 O\n0.986005 0.998311 0.659589 O\n0.513995 0.498311 0.659589 O\n0.013995 0.001689 0.340411 O\n",
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"nelements": 4,
"elements": [
"Cr",
"Bi",
"N",
"O"
],
"chemical_system": "Bi-Cr-N-O",
"density": 3.305849784663094,
"density_atomic": 0.060792104903426535,
"volume": 1315.9603558239487,
"volume_molar": 9.906123121689381,
"formula_full": "Cr16 Bi4 N4 O56",
"formula_reduced": "Cr4BiNO14",
"formula_anonymous": "ABC4D14",
"energy": -574.32421619,
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"updated_at": "2021-11-28T01:34:54.319000Z",
"spacegroup": 14
},
{
"id": "mp-684674",
"created_at": "2022-09-04T14:44:42.818802Z",
"structure_string": "Cr15 S24\n1.0\n-8.870417 0.000000 0.000000\n-0.835548 -8.832641 0.000000\n4.019043 3.661421 8.804100\nCr S\n15 24\ndirect\n0.253392 0.248210 0.001886 Cr\n0.747781 0.747380 0.663871 Cr\n0.746608 0.751790 0.998114 Cr\n0.252219 0.252620 0.336129 Cr\n0.000000 0.500000 0.500000 Cr\n0.750062 0.251411 0.998549 Cr\n0.269925 0.260942 0.673916 Cr\n0.488448 0.979945 0.824420 Cr\n0.511552 0.020055 0.175580 Cr\n0.730075 0.739058 0.326084 Cr\n0.500000 0.000000 0.500000 Cr\n0.249938 0.748589 0.001451 Cr\n0.984173 0.484353 0.817594 Cr\n0.015827 0.515647 0.182406 Cr\n0.000000 0.000000 0.500000 Cr\n0.553805 0.709874 0.753733 S\n0.204713 0.531773 0.416020 S\n0.043513 0.221405 0.086583 S\n0.799732 0.460140 0.249962 S\n0.050615 0.213796 0.427970 S\n0.703383 0.038849 0.073990 S\n0.051862 0.207945 0.749378 S\n0.707714 0.033610 0.415776 S\n0.296617 0.961151 0.926010 S\n0.541511 0.718573 0.083647 S\n0.949385 0.786204 0.572030 S\n0.303126 0.961307 0.250072 S\n0.200268 0.539860 0.750038 S\n0.546635 0.716264 0.426398 S\n0.956487 0.778595 0.913417 S\n0.202634 0.535261 0.073989 S\n0.795287 0.468227 0.583980 S\n0.446195 0.290126 0.246267 S\n0.797366 0.464739 0.926011 S\n0.453365 0.283736 0.573602 S\n0.696874 0.038693 0.749928 S\n0.458489 0.281427 0.916353 S\n0.292286 0.966390 0.584224 S\n0.948138 0.792055 0.250622 S\n",
"nsites": 39,
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"elements": [
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],
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"density": 3.7301089422418574,
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"volume": 689.794269911827,
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"formula_full": "Cr15 S24",
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"updated_at": "2021-11-28T01:36:44.535000Z",
"spacegroup": 2
},
{
"id": "mp-1226358",
"created_at": "2022-09-04T14:46:36.988064Z",
"structure_string": "Cr14 Se20\n1.0\n1.832130 29.808168 0.000000\n-1.832130 29.808168 0.000000\n0.000000 0.534555 6.348052\nCr Se\n14 20\ndirect\n0.050092 0.050092 0.933160 Cr\n0.651908 0.651908 0.327518 Cr\n0.252130 0.252130 0.727344 Cr\n0.852391 0.852391 0.127394 Cr\n0.452872 0.452872 0.530375 Cr\n0.547128 0.547128 0.469625 Cr\n0.147609 0.147609 0.872606 Cr\n0.747870 0.747870 0.272656 Cr\n0.348092 0.348092 0.672482 Cr\n0.949908 0.949908 0.066840 Cr\n0.599067 0.599067 0.404948 Cr\n0.199926 0.199926 0.800294 Cr\n0.800074 0.800074 0.199706 Cr\n0.400933 0.400933 0.595052 Cr\n0.074294 0.074294 0.266218 Se\n0.673442 0.673442 0.667885 Se\n0.273368 0.273368 0.068156 Se\n0.873385 0.873385 0.468431 Se\n0.471623 0.471623 0.868249 Se\n0.528377 0.528377 0.131751 Se\n0.126615 0.126615 0.531569 Se\n0.726632 0.726632 0.931844 Se\n0.326558 0.326558 0.332115 Se\n0.925706 0.925706 0.733782 Se\n0.024968 0.024968 0.642449 Se\n0.624306 0.624306 0.046339 Se\n0.224351 0.224351 0.444823 Se\n0.824492 0.824492 0.844974 Se\n0.424899 0.424899 0.244042 Se\n0.575101 0.575101 0.755958 Se\n0.175508 0.175508 0.155026 Se\n0.775649 0.775649 0.555177 Se\n0.375694 0.375694 0.953661 Se\n0.975032 0.975032 0.357551 Se\n",
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"elements": [
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],
"chemical_system": "Cr-Se",
"density": 5.525378330873978,
"density_atomic": 0.04903620753409743,
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"formula_full": "Cr14 Se20",
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"updated_at": "2021-11-28T01:37:44.601000Z",
"spacegroup": 12
},
{
"id": "mp-768498",
"created_at": "2022-09-04T14:48:29.689627Z",
"structure_string": "Cr14 Ni40 Mo6\n1.0\n-3.623274 -5.034998 0.000032\n-3.623414 5.035099 0.000473\n1.812966 1.257911 -18.824254\nCr Ni Mo\n14 40 6\ndirect\n0.799780 0.600237 0.799892 Cr\n0.300103 0.099790 0.799976 Cr\n0.549173 0.849215 0.799947 Cr\n0.050856 0.350643 0.799897 Cr\n0.596505 0.204370 0.600345 Cr\n0.350011 0.449555 0.600389 Cr\n0.103290 0.696144 0.600445 Cr\n0.899993 0.300463 0.400662 Cr\n0.654369 0.544596 0.400638 Cr\n0.146690 0.054942 0.400633 Cr\n0.449873 0.150177 0.199976 Cr\n0.495526 0.503295 0.999055 Cr\n0.004029 0.996325 0.999115 Cr\n0.249653 0.750557 0.999051 Cr\n0.400342 0.466259 0.733224 Ni\n0.900558 0.966767 0.734766 Ni\n0.149301 0.717393 0.733290 Ni\n0.650288 0.216027 0.732969 Ni\n0.204057 0.067681 0.532705 Ni\n0.446338 0.814715 0.534347 Ni\n0.951700 0.320351 0.532616 Ni\n0.697142 0.563560 0.532720 Ni\n0.501978 0.170385 0.333143 Ni\n0.247736 0.413324 0.334784 Ni\n0.755124 0.918202 0.334445 Ni\n0.996357 0.664817 0.334895 Ni\n0.548388 0.512193 0.130879 Ni\n0.052114 0.017856 0.130904 Ni\n0.299975 0.769886 0.130641 Ni\n0.795852 0.265581 0.132505 Ni\n0.345758 0.114568 0.932436 Ni\n0.103389 0.368348 0.932193 Ni\n0.597921 0.862404 0.932153 Ni\n0.851607 0.620287 0.932107 Ni\n0.748240 0.579821 0.667489 Ni\n0.254164 0.085364 0.667510 Ni\n0.496523 0.831635 0.667735 Ni\n0.002099 0.337370 0.667407 Ni\n0.552821 0.186880 0.467300 Ni\n0.804118 0.935362 0.466171 Ni\n0.298254 0.429605 0.467685 Ni\n0.045932 0.682148 0.467700 Ni\n0.847568 0.282675 0.269468 Ni\n0.599391 0.530743 0.269082 Ni\n0.105089 0.034185 0.269118 Ni\n0.351375 0.787169 0.267457 Ni\n0.901447 0.637037 0.065224 Ni\n0.396461 0.131555 0.066950 Ni\n0.648296 0.878530 0.065351 Ni\n0.152927 0.385824 0.065347 Ni\n0.699216 0.233262 0.865062 Ni\n0.450729 0.482616 0.866605 Ni\n0.949561 0.983965 0.866951 Ni\n0.199704 0.733768 0.866645 Ni\n0.850975 0.950022 0.600423 Mo\n0.399883 0.800347 0.400813 Mo\n0.949703 0.650224 0.199939 Mo\n0.694506 0.905364 0.199926 Mo\n0.206133 0.393952 0.199984 Mo\n0.749115 0.249668 0.998914 Mo\n",
"nsites": 60,
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"elements": [
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"Ni",
"Mo"
],
"chemical_system": "Cr-Mo-Ni",
"density": 8.827542312135732,
"density_atomic": 0.08735583077442884,
"volume": 686.8459662976893,
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"formula_full": "Cr14 Ni40 Mo6",
"formula_reduced": "Cr7Ni20Mo3",
"formula_anonymous": "A3B7C20",
"energy": -433.43698176,
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"updated_at": "2021-11-28T01:39:48.241000Z",
"spacegroup": 1
},
{
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