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{
"id": "mp-1175952",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.992909 0.000000 0.000000\n0.400255 6.008795 0.000000\n2.061568 0.539155 9.641122\nLi Mn Co O\n9 2 5 16\ndirect\n0.252022 0.004621 0.255331 Li\n0.250414 0.251193 0.746844 Li\n0.245417 0.496168 0.254938 Li\n0.749251 0.250478 0.252871 Li\n0.752597 0.494798 0.745931 Li\n0.747521 0.751168 0.253030 Li\n0.252574 0.747105 0.746933 Li\n0.750646 0.005080 0.743805 Li\n0.000555 0.249749 0.499940 Li\n0.999199 0.003488 0.000177 Mn\n0.501289 0.746682 0.999475 Mn\n0.000353 0.497787 0.999854 Co\n0.999569 0.749258 0.499710 Co\n0.504760 0.491399 0.495468 Co\n0.494183 0.008830 0.504713 Co\n0.499453 0.252144 0.000605 Co\n0.131584 0.760049 0.117368 O\n0.159764 0.998871 0.614479 O\n0.136898 0.265605 0.116495 O\n0.631800 0.015724 0.115741 O\n0.611456 0.261806 0.613716 O\n0.638338 0.505983 0.113730 O\n0.151289 0.518805 0.608133 O\n0.639332 0.762509 0.615047 O\n0.388390 0.239238 0.385852 O\n0.361074 0.483489 0.886152 O\n0.360928 0.737784 0.385665 O\n0.839739 0.501751 0.386255 O\n0.870217 0.734144 0.882835 O\n0.848907 0.980370 0.391284 O\n0.368254 0.990918 0.884467 O\n0.862227 0.243005 0.883155 O\n",
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{
"id": "mp-997011",
"created_at": "2022-09-04T14:41:55.191956Z",
"structure_string": "Cu2 Br2 O4\n1.0\n3.570210 -5.575909 0.000000\n3.570210 5.575909 0.000000\n0.000000 0.000000 3.856820\nCu Br O\n2 2 4\ndirect\n0.264867 0.264867 0.000000 Cu\n0.735133 0.735133 0.500000 Cu\n0.632771 0.367229 0.250000 Br\n0.367229 0.632771 0.750000 Br\n0.003489 0.177283 0.716873 O\n0.822717 0.996511 0.783127 O\n0.177283 0.003489 0.283127 O\n0.996511 0.822717 0.216873 O\n",
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"formula_full": "Cu2 Br2 O4",
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"updated_at": "2021-11-28T01:35:31.804000Z",
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},
{
"id": "mp-804269",
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"structure_string": "V6 O3 F15\n1.0\n5.421894 0.000000 0.000000\n-0.383556 7.584502 0.000000\n-2.480552 -3.795278 7.846732\nV O F\n6 3 15\ndirect\n0.008555 0.006967 0.995856 V\n0.018281 0.493674 0.007230 V\n0.042774 0.015370 0.660011 V\n0.955492 0.481746 0.682009 V\n0.994159 0.496091 0.337451 V\n0.994483 0.005753 0.330799 V\n0.519443 0.260878 0.852039 O\n0.479539 0.236059 0.535370 O\n0.076085 0.340184 0.133053 O\n0.517127 0.757619 0.797880 F\n0.092088 0.846895 0.602446 F\n0.908102 0.649872 0.869293 F\n0.094086 0.344957 0.470272 F\n0.902182 0.148302 0.734176 F\n0.097365 0.850300 0.931805 F\n0.904459 0.652633 0.198164 F\n0.098709 0.353575 0.798521 F\n0.901400 0.157281 0.062173 F\n0.483507 0.738976 0.476786 F\n0.501332 0.751135 0.133874 F\n0.095404 0.848959 0.267754 F\n0.914234 0.656259 0.528140 F\n0.903185 0.151509 0.399087 F\n0.498014 0.255008 0.195810 F\n",
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"spacegroup": 1
},
{
"id": "mp-18756",
"created_at": "2022-09-04T14:41:50.601394Z",
"structure_string": "Ba1 Tm2 Ni1 O5\n1.0\n3.614040 0.000000 -1.074482\n-0.741788 5.116193 -2.495020\n-0.003359 -0.000208 6.603888\nBa Tm Ni O\n1 2 1 5\ndirect\n0.499999 0.500000 0.000000 Ba\n0.296494 0.796494 0.592988 Tm\n0.703505 0.203506 0.407013 Tm\n0.000000 0.000000 0.000000 Ni\n0.500001 0.000000 0.000001 O\n0.151852 0.912393 0.303702 O\n0.848150 0.087607 0.696299 O\n0.848149 0.608693 0.696299 O\n0.151850 0.391308 0.303700 O\n",
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"O"
],
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"density": 8.349684538750305,
"density_atomic": 0.0737183961183434,
"volume": 122.08621557028862,
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"formula_full": "Ba1 Tm2 Ni1 O5",
"formula_reduced": "BaTm2NiO5",
"formula_anonymous": "ABC2D5",
"energy": -69.83289836,
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"updated_at": "2021-11-28T01:35:27.627000Z",
"spacegroup": 71
},
{
"id": "mp-1218072",
"created_at": "2022-09-04T14:41:50.602923Z",
"structure_string": "Ta8 Fe2 Co2 O24\n1.0\n-4.810326 4.810468 0.000802\n-4.823139 -4.823059 -0.000128\n-4.817428 -0.005426 9.239921\nTa Fe Co O\n8 2 2 24\ndirect\n0.415780 0.915817 0.168452 Ta\n0.915747 0.415802 0.168470 Ta\n0.084236 0.584189 0.831534 Ta\n0.584230 0.084179 0.831552 Ta\n0.164829 0.164758 0.670346 Ta\n0.664882 0.664801 0.670373 Ta\n0.335124 0.335205 0.329633 Ta\n0.835176 0.835244 0.329638 Ta\n0.250141 0.750046 0.499885 Fe\n0.749862 0.249964 0.500154 Fe\n0.499997 0.499997 0.000001 Co\n0.000002 0.000004 0.999994 Co\n0.562359 0.749966 0.500074 O\n0.062339 0.250038 0.500003 O\n0.937653 0.749983 0.499986 O\n0.437652 0.250011 0.499933 O\n0.499993 0.188001 0.999987 O\n0.000009 0.687989 0.000044 O\n0.500011 0.812000 0.999999 O\n0.999985 0.312009 0.999963 O\n0.706647 0.911671 0.176893 O\n0.206721 0.411570 0.176796 O\n0.116499 0.911650 0.176834 O\n0.616490 0.411560 0.176807 O\n0.793268 0.588434 0.823195 O\n0.293365 0.088325 0.823107 O\n0.383525 0.588439 0.823183 O\n0.883486 0.088351 0.823164 O\n0.159727 0.866477 0.680625 O\n0.659770 0.366486 0.680584 O\n0.159762 0.452883 0.680638 O\n0.659789 0.952955 0.680533 O\n0.340250 0.633488 0.319366 O\n0.840249 0.133552 0.319425 O\n0.340186 0.047103 0.319422 O\n0.840259 0.547053 0.319406 O\n",
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],
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"formula_full": "Ta8 Fe2 Co2 O24",
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"updated_at": "2021-11-28T01:35:27.383000Z",
"spacegroup": 65
},
{
"id": "mp-1177769",
"created_at": "2022-09-04T14:41:50.604788Z",
"structure_string": "Li6 V3 Ni3 O12\n1.0\n-5.136317 0.000000 0.000000\n-0.016548 -5.877168 0.000000\n2.534481 1.443114 7.220250\nLi V Ni O\n6 3 3 12\ndirect\n0.168813 0.923229 0.668252 Li\n0.497406 0.759279 0.002870 Li\n0.164631 0.414403 0.666604 Li\n0.831187 0.076771 0.331748 Li\n0.835369 0.585597 0.333396 Li\n0.502594 0.240721 0.997130 Li\n0.665472 0.676228 0.664594 V\n0.334528 0.323772 0.335406 V\n0.000000 0.500000 0.000000 V\n0.665917 0.166892 0.667029 Ni\n0.334083 0.833108 0.332971 Ni\n0.000000 0.000000 0.000000 Ni\n0.726398 0.385064 0.497749 O\n0.745967 0.860794 0.511556 O\n0.394123 0.525731 0.171673 O\n0.410230 0.052060 0.174477 O\n0.060792 0.699115 0.832257 O\n0.073046 0.232143 0.845002 O\n0.254033 0.139206 0.488444 O\n0.273602 0.614936 0.502251 O\n0.926954 0.767857 0.154998 O\n0.939208 0.300885 0.167743 O\n0.589770 0.947940 0.825523 O\n0.605877 0.474269 0.828327 O\n",
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},
{
"id": "mp-1209115",
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"structure_string": "Sb2 H1 F13\n1.0\n5.524407 0.000000 0.000000\n-0.594478 6.924764 0.000000\n-0.649025 -3.456601 6.887064\nSb H F\n2 1 13\ndirect\n0.181930 0.154102 0.281691 Sb\n0.818070 0.845898 0.718309 Sb\n0.500000 0.500000 0.000000 H\n0.353798 0.297686 0.537799 F\n0.646202 0.702314 0.462201 F\n0.883847 0.079650 0.359376 F\n0.116153 0.920350 0.640624 F\n0.679510 0.584693 0.100433 F\n0.320490 0.415307 0.899567 F\n0.278323 0.882442 0.232225 F\n0.721677 0.117558 0.767775 F\n0.457991 0.215839 0.172986 F\n0.542009 0.784161 0.827014 F\n0.063583 0.407401 0.291487 F\n0.936417 0.592599 0.708513 F\n0.000000 0.000000 0.000000 F\n",
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{
"id": "mp-735568",
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"structure_string": "Na8 Co6 P8 H36 O48\n1.0\n9.256659 0.000000 0.000000\n0.000000 7.429327 0.000000\n0.000000 1.470061 15.225586\nNa Co P H O\n8 6 8 36 48\ndirect\n0.607959 0.451435 0.217030 Na\n0.107959 0.548565 0.282970 Na\n0.392041 0.548565 0.782970 Na\n0.892041 0.451435 0.717030 Na\n0.515393 0.740571 0.370203 Na\n0.015393 0.259429 0.129797 Na\n0.484607 0.259429 0.629797 Na\n0.984607 0.740571 0.870203 Na\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.739880 0.972539 0.003902 Co\n0.239880 0.027461 0.496098 Co\n0.260120 0.027461 0.996098 Co\n0.760120 0.972539 0.503902 Co\n0.523776 0.897241 0.882765 P\n0.023776 0.102759 0.617235 P\n0.476224 0.102759 0.117235 P\n0.976224 0.897241 0.382765 P\n0.977124 0.246704 0.927264 P\n0.477124 0.753296 0.572736 P\n0.022876 0.753296 0.072736 P\n0.522876 0.246704 0.427264 P\n0.504107 0.120700 0.300896 H\n0.004107 0.879300 0.199104 H\n0.495893 0.879300 0.699104 H\n0.995893 0.120700 0.800896 H\n0.658704 0.838469 0.200999 H\n0.158704 0.161531 0.299001 H\n0.341296 0.161531 0.799001 H\n0.841296 0.838469 0.700999 H\n0.718639 0.768768 0.767224 H\n0.218639 0.231232 0.732776 H\n0.281361 0.231232 0.232776 H\n0.781361 0.768768 0.267224 H\n0.754142 0.137849 0.683177 H\n0.254142 0.862151 0.816823 H\n0.245858 0.862151 0.316823 H\n0.745858 0.137849 0.183177 H\n0.688077 0.144359 0.777573 H\n0.188077 0.855641 0.722427 H\n0.311923 0.855641 0.222427 H\n0.811923 0.144359 0.277573 H\n0.743211 0.363055 0.543143 H\n0.243211 0.636945 0.956857 H\n0.256789 0.636945 0.456857 H\n0.756789 0.363055 0.043143 H\n0.735852 0.573606 0.552779 H\n0.235852 0.426394 0.947221 H\n0.264148 0.426394 0.447221 H\n0.764148 0.573606 0.052779 H\n0.601247 0.275435 0.887551 H\n0.101247 0.724565 0.612449 H\n0.398753 0.724565 0.112449 H\n0.898753 0.275435 0.387551 H\n0.692415 0.452949 0.873595 H\n0.192415 0.547051 0.626405 H\n0.307585 0.547051 0.126405 H\n0.807585 0.452949 0.373595 H\n0.942032 0.425151 0.875192 O\n0.442032 0.574849 0.624808 O\n0.057968 0.574849 0.124808 O\n0.557968 0.425151 0.375192 O\n0.867094 0.195031 0.002642 O\n0.367094 0.804969 0.497358 O\n0.132906 0.804969 0.997358 O\n0.632906 0.195031 0.502642 O\n0.554680 0.763372 0.964762 O\n0.054680 0.236628 0.535238 O\n0.445320 0.236628 0.035238 O\n0.945320 0.763372 0.464762 O\n0.631469 0.019305 0.114276 O\n0.131469 0.980695 0.385724 O\n0.368531 0.980695 0.885724 O\n0.868531 0.019305 0.614276 O\n0.639399 0.050469 0.889174 O\n0.139399 0.949531 0.610826 O\n0.360601 0.949531 0.110826 O\n0.860601 0.050469 0.389174 O\n0.868705 0.754947 0.029829 O\n0.368705 0.245053 0.470171 O\n0.131295 0.245053 0.970171 O\n0.631295 0.754947 0.529829 O\n0.541024 0.810430 0.795884 O\n0.041024 0.189570 0.704116 O\n0.458976 0.189570 0.204116 O\n0.958976 0.810430 0.295884 O\n0.970183 0.084000 0.865399 O\n0.470183 0.916000 0.634601 O\n0.029817 0.916000 0.134601 O\n0.529817 0.084000 0.365399 O\n0.678382 0.748003 0.251410 O\n0.178382 0.251997 0.248590 O\n0.321618 0.251997 0.748590 O\n0.821618 0.748003 0.751410 O\n0.696321 0.214610 0.719598 O\n0.196321 0.785390 0.780402 O\n0.303679 0.785390 0.280402 O\n0.803679 0.214610 0.219598 O\n0.701490 0.463808 0.065767 O\n0.201490 0.536192 0.434233 O\n0.298510 0.536192 0.934233 O\n0.798510 0.463808 0.565767 O\n0.592061 0.410558 0.879962 O\n0.092061 0.589442 0.620038 O\n0.407939 0.589442 0.120038 O\n0.907939 0.410558 0.379962 O\n",
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