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{
"id": "mp-1047251",
"created_at": "2022-09-04T14:45:30.188916Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n-3.058564 3.058564 4.026876\n3.058564 -3.058564 4.026876\n3.058564 3.058564 -4.026876\nZn Cu O\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.375000 0.125000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.875000 0.625000 0.750000 Cu\n0.875000 0.125000 0.250000 Cu\n0.618486 0.407797 0.315520 O\n0.592203 0.907724 0.210690 O\n0.697034 0.381514 0.789310 O\n0.657724 0.947034 0.815520 O\n0.052966 0.868486 0.710690 O\n0.157797 0.342276 0.289310 O\n0.092276 0.302966 0.684480 O\n0.131514 0.842203 0.184480 O\n",
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{
"id": "mp-758025",
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"structure_string": "Ba6 Rh28 O56\n1.0\n10.099850 0.000000 0.000000\n2.384679 10.508201 0.000000\n1.585913 2.840138 10.502490\nBa Rh O\n6 28 56\ndirect\n0.423409 0.653190 0.425029 Ba\n0.576591 0.346810 0.574971 Ba\n0.898971 0.701873 0.899306 Ba\n0.731046 0.036020 0.731644 Ba\n0.268954 0.963980 0.268356 Ba\n0.101029 0.298127 0.100694 Ba\n0.833136 0.490457 0.645063 Rh\n0.816940 0.552574 0.314263 Rh\n0.737321 0.365313 0.926525 Rh\n0.609247 0.590073 0.118083 Rh\n0.895301 0.020450 0.402816 Rh\n0.751480 0.305770 0.260782 Rh\n0.880349 0.079337 0.069141 Rh\n0.390753 0.409927 0.881917 Rh\n0.404677 0.348987 0.217239 Rh\n0.690050 0.776892 0.503030 Rh\n0.546986 0.062992 0.360529 Rh\n0.262679 0.634687 0.073475 Rh\n0.531535 0.124001 0.025893 Rh\n0.673625 0.838478 0.170582 Rh\n0.183060 0.447426 0.685737 Rh\n0.326375 0.161522 0.829418 Rh\n0.309950 0.223108 0.496970 Rh\n0.595323 0.651013 0.782761 Rh\n0.166864 0.509543 0.354937 Rh\n0.453014 0.937008 0.639471 Rh\n0.468465 0.875999 0.974107 Rh\n0.976328 0.205438 0.786885 Rh\n0.104699 0.979550 0.597184 Rh\n0.960433 0.265759 0.455825 Rh\n0.248520 0.694230 0.739218 Rh\n0.119651 0.920663 0.930859 Rh\n0.039567 0.734241 0.544175 Rh\n0.023672 0.794562 0.213115 Rh\n0.788700 0.540746 0.815823 O\n0.918132 0.378925 0.274309 O\n0.833316 0.428844 0.491227 O\n0.779296 0.311937 0.752828 O\n0.636309 0.597720 0.609360 O\n0.923990 0.027464 0.896494 O\n0.737047 0.427291 0.082028 O\n0.880994 0.143930 0.223509 O\n0.645717 0.480793 0.305446 O\n0.789288 0.194097 0.448131 O\n0.555933 0.474884 0.880684 O\n0.698350 0.187919 0.022248 O\n0.841376 0.902344 0.165985 O\n0.872355 0.668430 0.549219 O\n0.585984 0.239695 0.264657 O\n0.444067 0.525116 0.119316 O\n0.728810 0.954373 0.407698 O\n0.354283 0.519207 0.694554 O\n0.496764 0.233531 0.838986 O\n0.262953 0.572709 0.917972 O\n0.506795 0.115710 0.533314 O\n0.363691 0.402280 0.390640 O\n0.648514 0.828558 0.675018 O\n0.637483 0.948030 0.985037 O\n0.775305 0.662654 0.133319 O\n0.402530 0.287394 0.061528 O\n0.546126 0.002263 0.204842 O\n0.689249 0.715814 0.348631 O\n0.310751 0.284186 0.651369 O\n0.453874 0.997737 0.795158 O\n0.166684 0.571156 0.508773 O\n0.224695 0.337346 0.866681 O\n0.081868 0.621075 0.725691 O\n0.351486 0.171442 0.324982 O\n0.211300 0.459254 0.184177 O\n0.493205 0.884290 0.466686 O\n0.597470 0.712606 0.938472 O\n0.503236 0.766469 0.161014 O\n0.362517 0.051970 0.014963 O\n0.984764 0.617074 0.308102 O\n0.271190 0.045627 0.592302 O\n0.127645 0.331570 0.450781 O\n0.414016 0.760305 0.735343 O\n0.158624 0.097656 0.834015 O\n0.015236 0.382926 0.691898 O\n0.301650 0.812081 0.977752 O\n0.065261 0.092279 0.411845 O\n0.210712 0.805903 0.551869 O\n0.976913 0.141754 0.633449 O\n0.119006 0.856070 0.776491 O\n0.930309 0.255822 0.957537 O\n0.220704 0.688063 0.247172 O\n0.076010 0.972536 0.103506 O\n0.023087 0.858246 0.366551 O\n0.934739 0.907721 0.588155 O\n0.069691 0.744178 0.042463 O\n",
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"formula_full": "Ba6 Rh28 O56",
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"energy": -629.8941843399999,
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"spacegroup": 2
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{
"id": "mp-23234",
"created_at": "2022-09-04T14:45:30.263879Z",
"structure_string": "Tm1 Bi1\n1.0\n0.000000 3.134187 3.134187\n3.134187 0.000000 3.134187\n3.134187 3.134187 0.000000\nTm Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Bi\n",
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"density": 10.191499064088207,
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"formula_full": "Tm1 Bi1",
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"updated_at": "2021-11-28T01:37:00.051000Z",
"spacegroup": 225
},
{
"id": "mp-30172",
"created_at": "2022-09-04T14:45:30.281543Z",
"structure_string": "Ho6 Ge6 Ru4\n1.0\n2.131319 -5.409530 0.000000\n2.131319 5.409530 0.000000\n0.000000 0.000000 13.920646\nHo Ge Ru\n6 6 4\ndirect\n0.853420 0.146580 0.250000 Ho\n0.146580 0.853420 0.750000 Ho\n0.421798 0.578202 0.886877 Ho\n0.578202 0.421798 0.113123 Ho\n0.578202 0.421798 0.386877 Ho\n0.421798 0.578202 0.613123 Ho\n0.163933 0.836067 0.250000 Ge\n0.836067 0.163933 0.750000 Ge\n0.115674 0.884326 0.540562 Ge\n0.884326 0.115674 0.459438 Ge\n0.884326 0.115674 0.040562 Ge\n0.115674 0.884326 0.959438 Ge\n0.713332 0.286668 0.582671 Ru\n0.286668 0.713332 0.417329 Ru\n0.286668 0.713332 0.082671 Ru\n0.713332 0.286668 0.917329 Ru\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ge-Ho-Ru",
"density": 9.465249490959524,
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"volume": 320.9943405395673,
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"formula_full": "Ho6 Ge6 Ru4",
"formula_reduced": "Ho3Ge3Ru2",
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"updated_at": "2021-11-28T01:37:03.624000Z",
"spacegroup": 63
},
{
"id": "mp-1210113",
"created_at": "2022-09-04T14:45:30.721596Z",
"structure_string": "Na4 Al4 H8\n1.0\n-3.022749 3.022749 5.471759\n3.022749 -3.022749 5.471759\n3.022749 3.022749 -5.471759\nNa Al H\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Na\n0.375000 0.625000 0.750000 Na\n0.375000 0.625000 0.250000 Na\n0.375000 0.125000 0.750000 Na\n0.375000 0.125000 0.250000 Al\n0.875000 0.125000 0.750000 Al\n0.875000 0.125000 0.250000 Al\n0.875000 0.625000 0.750000 Al\n0.174364 0.360784 0.186420 H\n0.174364 0.987944 0.813580 H\n0.110784 0.424364 0.686420 H\n0.575636 0.889216 0.313580 H\n0.737944 0.424364 0.313580 H\n0.575636 0.262056 0.686420 H\n0.639216 0.825636 0.813580 H\n0.012056 0.825636 0.186420 H\n",
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"elements": [
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"density": 1.7266896674302143,
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"formula_full": "Na4 Al4 H8",
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{
"id": "mp-20150",
"created_at": "2022-09-04T14:45:30.856002Z",
"structure_string": "Li4 Ca8 Si12\n1.0\n4.367545 0.000000 0.000000\n0.000000 10.529984 0.000000\n0.000000 0.000000 11.233796\nLi Ca Si\n4 8 12\ndirect\n0.500000 0.861508 0.281715 Li\n0.500000 0.138492 0.718285 Li\n0.000000 0.361508 0.218285 Li\n0.000000 0.638492 0.781715 Li\n0.500000 0.550839 0.349344 Ca\n0.500000 0.449161 0.650656 Ca\n0.000000 0.050839 0.150656 Ca\n0.000000 0.949161 0.849344 Ca\n0.500000 0.821744 0.574377 Ca\n0.500000 0.178256 0.425623 Ca\n0.000000 0.321744 0.925623 Ca\n0.000000 0.678256 0.074377 Ca\n0.500000 0.891495 0.040305 Si\n0.500000 0.108505 0.959695 Si\n0.000000 0.391495 0.459695 Si\n0.000000 0.608505 0.540305 Si\n0.000000 0.965453 0.400954 Si\n0.000000 0.034547 0.599046 Si\n0.500000 0.465453 0.099046 Si\n0.500000 0.534547 0.900954 Si\n0.000000 0.255402 0.633274 Si\n0.000000 0.744598 0.366726 Si\n0.500000 0.755402 0.866726 Si\n0.500000 0.244598 0.133274 Si\n",
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"formula_full": "Li4 Ca8 Si12",
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{
"id": "mp-1174761",
"created_at": "2022-09-04T14:45:30.858849Z",
"structure_string": "Li10 Mn6 O16\n1.0\n0.129003 -0.024897 5.073331\n1.694132 10.046801 -2.529369\n-5.697984 -0.128607 -1.328444\nLi Mn O\n10 6 16\ndirect\n0.749967 0.749997 0.624690 Li\n0.750004 0.749990 0.125291 Li\n0.637051 0.123244 0.192298 Li\n0.637096 0.123245 0.692169 Li\n0.862929 0.376753 0.557756 Li\n0.862925 0.376791 0.057774 Li\n0.138017 0.640425 0.452855 Li\n0.138114 0.640323 0.953206 Li\n0.361929 0.859689 0.796826 Li\n0.362032 0.859569 0.297126 Li\n0.249848 0.249964 0.374913 Mn\n0.250075 0.250013 0.875100 Mn\n0.998901 0.989595 0.992860 Mn\n0.999577 0.989797 0.492876 Mn\n0.500397 0.510193 0.257184 Mn\n0.501115 0.510436 0.757113 Mn\n0.281147 0.060267 0.324207 O\n0.280438 0.060070 0.823425 O\n0.218821 0.439738 0.425781 O\n0.219589 0.439918 0.926579 O\n0.546867 0.317743 0.232946 O\n0.547053 0.317699 0.734159 O\n0.953113 0.182251 0.517070 O\n0.952903 0.182301 0.015814 O\n0.768272 0.554190 0.576054 O\n0.768047 0.554288 0.075745 O\n0.731969 0.945707 0.674244 O\n0.731734 0.945802 0.173956 O\n0.069090 0.827743 0.474123 O\n0.069336 0.828020 0.974325 O\n0.430695 0.672000 0.775673 O\n0.430948 0.672237 0.275863 O\n",
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"volume": 287.14656500165677,
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"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
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"energy": -220.97588107,
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"spacegroup": 2
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{
"id": "mp-727450",
"created_at": "2022-09-04T14:45:30.905705Z",
"structure_string": "Na8 As16 O32\n1.0\n3.672079 11.575560 0.000000\n-3.672079 11.575560 0.000000\n0.000000 8.643367 13.428449\nNa As O\n8 16 32\ndirect\n0.064012 0.955566 0.609445 Na\n0.044434 0.935988 0.890555 Na\n0.935988 0.044434 0.390555 Na\n0.955566 0.064012 0.109445 Na\n0.485834 0.473039 0.619673 Na\n0.526961 0.514166 0.880327 Na\n0.514166 0.526961 0.380327 Na\n0.473039 0.485834 0.119673 Na\n0.616370 0.115111 0.346810 As\n0.884889 0.383630 0.153190 As\n0.383630 0.884889 0.653190 As\n0.115111 0.616370 0.846810 As\n0.380300 0.330996 0.529178 As\n0.669004 0.619700 0.970822 As\n0.619700 0.669004 0.470822 As\n0.330996 0.380300 0.029178 As\n0.750182 0.929733 0.650018 As\n0.070267 0.249818 0.849982 As\n0.249818 0.070267 0.349982 As\n0.929733 0.750182 0.150018 As\n0.685017 0.073200 0.813434 As\n0.926800 0.314983 0.686566 As\n0.314983 0.926800 0.186566 As\n0.073200 0.685017 0.313434 As\n0.664533 0.196283 0.225759 O\n0.803717 0.335467 0.274241 O\n0.335467 0.803717 0.774241 O\n0.196283 0.664533 0.725759 O\n0.554570 0.260091 0.410422 O\n0.739909 0.445430 0.089578 O\n0.445430 0.739909 0.589578 O\n0.260091 0.554570 0.910422 O\n0.383938 0.456759 0.543046 O\n0.543241 0.616062 0.956954 O\n0.616062 0.543241 0.456954 O\n0.456759 0.383938 0.043046 O\n0.527977 0.085617 0.618718 O\n0.914383 0.472023 0.881282 O\n0.472023 0.914383 0.381282 O\n0.085617 0.527977 0.118718 O\n0.864340 0.984646 0.568561 O\n0.015354 0.135660 0.931439 O\n0.135660 0.015354 0.431439 O\n0.984646 0.864340 0.068561 O\n0.688885 0.946262 0.775497 O\n0.053738 0.311115 0.724503 O\n0.311115 0.053738 0.224503 O\n0.946262 0.688885 0.275497 O\n0.736680 0.172341 0.702658 O\n0.827659 0.263320 0.797342 O\n0.263320 0.827659 0.297342 O\n0.172341 0.736680 0.202658 O\n0.888166 0.874824 0.875856 O\n0.125176 0.111834 0.624144 O\n0.111834 0.125176 0.124144 O\n0.874824 0.888166 0.375856 O\n",
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{
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{
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"structure_string": "Na12 Sb20 O56\n1.0\n7.267470 0.000000 0.000000\n0.000000 7.589262 0.000000\n0.000000 0.000000 24.033403\nNa Sb O\n12 20 56\ndirect\n0.229333 0.867824 0.023802 Na\n0.579654 0.121299 0.132705 Na\n0.714373 0.548322 0.201360 Na\n0.214373 0.548322 0.298640 Na\n0.079654 0.121299 0.367295 Na\n0.729333 0.867824 0.476198 Na\n0.270667 0.867824 0.523802 Na\n0.920346 0.121299 0.632705 Na\n0.785627 0.548322 0.701360 Na\n0.285627 0.548322 0.798640 Na\n0.420346 0.121299 0.867295 Na\n0.770667 0.867824 0.976198 Na\n0.417780 0.483334 0.058593 Sb\n0.902504 0.483609 0.063177 Sb\n0.099411 0.215767 0.144049 Sb\n0.106505 0.750630 0.145013 Sb\n0.810375 0.983631 0.242518 Sb\n0.310375 0.983631 0.257482 Sb\n0.606505 0.750630 0.354987 Sb\n0.599411 0.215767 0.355951 Sb\n0.402504 0.483609 0.436823 Sb\n0.917780 0.483334 0.441407 Sb\n0.082220 0.483334 0.558593 Sb\n0.597496 0.483609 0.563177 Sb\n0.400589 0.215767 0.644049 Sb\n0.393495 0.750630 0.645013 Sb\n0.689625 0.983631 0.742518 Sb\n0.189625 0.983631 0.757482 Sb\n0.893495 0.750630 0.854987 Sb\n0.900589 0.215767 0.855951 Sb\n0.097496 0.483609 0.936823 Sb\n0.582220 0.483334 0.941407 Sb\n0.500000 0.661449 0.000000 O\n0.500000 0.311860 0.000000 O\n0.162222 0.488787 0.018067 O\n0.951250 0.232493 0.072518 O\n0.951642 0.736506 0.071255 O\n0.658950 0.474511 0.098872 O\n0.332747 0.685068 0.102002 O\n0.335134 0.294720 0.107840 O\n0.180208 0.983768 0.117702 O\n0.020513 0.486294 0.144803 O\n0.861242 0.165235 0.182226 O\n0.871199 0.804871 0.182791 O\n0.245352 0.754830 0.215158 O\n0.240999 0.202973 0.213298 O\n0.548005 0.980910 0.215807 O\n0.048005 0.980910 0.284193 O\n0.740999 0.202973 0.286702 O\n0.745352 0.754830 0.284842 O\n0.371199 0.804871 0.317209 O\n0.361242 0.165235 0.317774 O\n0.520513 0.486294 0.355197 O\n0.680208 0.983768 0.382298 O\n0.835134 0.294720 0.392160 O\n0.832747 0.685068 0.397998 O\n0.158950 0.474511 0.401128 O\n0.451642 0.736506 0.428745 O\n0.451250 0.232493 0.427482 O\n0.662222 0.488787 0.481933 O\n0.000000 0.661449 0.500000 O\n0.000000 0.311860 0.500000 O\n0.337778 0.488787 0.518067 O\n0.548750 0.232493 0.572518 O\n0.548358 0.736506 0.571255 O\n0.841050 0.474511 0.598872 O\n0.167253 0.685068 0.602002 O\n0.164866 0.294720 0.607840 O\n0.319792 0.983768 0.617702 O\n0.479487 0.486294 0.644803 O\n0.638758 0.165235 0.682226 O\n0.628801 0.804871 0.682791 O\n0.254648 0.754830 0.715158 O\n0.259001 0.202973 0.713298 O\n0.951995 0.980910 0.715807 O\n0.451995 0.980910 0.784193 O\n0.759001 0.202973 0.786702 O\n0.754648 0.754830 0.784842 O\n0.128801 0.804871 0.817209 O\n0.138758 0.165235 0.817774 O\n0.979487 0.486294 0.855197 O\n0.819792 0.983768 0.882298 O\n0.664866 0.294720 0.892160 O\n0.667253 0.685068 0.897998 O\n0.341050 0.474511 0.901128 O\n0.048358 0.736506 0.928745 O\n0.048750 0.232493 0.927482 O\n0.837778 0.488787 0.981933 O\n",
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},
{
"id": "mp-1217253",
"created_at": "2022-09-04T14:45:30.901599Z",
"structure_string": "Ti10 Cr1 Sb5\n1.0\n-5.259686 5.259686 2.627145\n5.259686 -5.259686 2.627145\n5.259686 5.259686 -2.627145\nTi Cr Sb\n10 1 5\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.480597 0.339300 0.290802 Ti\n0.048499 0.189796 0.709198 Ti\n0.519403 0.810204 0.858703 Ti\n0.951501 0.660700 0.141297 Ti\n0.339300 0.048499 0.858703 Ti\n0.189796 0.480597 0.141297 Ti\n0.810204 0.951501 0.290802 Ti\n0.660700 0.519403 0.709198 Ti\n0.500000 0.500000 0.000000 Cr\n0.913470 0.413470 0.826941 Sb\n0.586530 0.086530 0.173059 Sb\n0.086530 0.913470 0.500000 Sb\n0.413470 0.586530 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Co2 P6 H32 N8 O22\n1.0\n11.165693 0.000000 0.000000\n0.000000 8.503388 0.000000\n0.000000 1.573607 8.426340\nCo P H N O\n2 6 32 8 22\ndirect\n0.008743 0.796150 0.627429 Co\n0.508743 0.203850 0.372571 Co\n0.995200 0.340058 0.222542 P\n0.495200 0.659942 0.777458 P\n0.951915 0.168504 0.548154 P\n0.451915 0.831496 0.451846 P\n0.160774 0.070930 0.759020 P\n0.660774 0.929070 0.240980 P\n0.034867 0.821364 0.110654 H\n0.534867 0.178636 0.889346 H\n0.914253 0.603507 0.862487 H\n0.414253 0.396493 0.137513 H\n0.796692 0.848985 0.893140 H\n0.296692 0.151015 0.106860 H\n0.038676 0.457132 0.420008 H\n0.538676 0.542868 0.579992 H\n0.158645 0.601711 0.780159 H\n0.658645 0.398289 0.219841 H\n0.044963 0.467599 0.752370 H\n0.544963 0.532401 0.247630 H\n0.860729 0.557554 0.552463 H\n0.360729 0.442446 0.447537 H\n0.838008 0.735707 0.435960 H\n0.338008 0.264293 0.564040 H\n0.777967 0.694064 0.613400 H\n0.277967 0.305936 0.386600 H\n0.991358 0.827191 0.176332 H\n0.491358 0.172809 0.823668 H\n0.134078 0.720448 0.390364 H\n0.634078 0.279552 0.609636 H\n0.139783 0.911399 0.402814 H\n0.639783 0.088601 0.597186 H\n0.268643 0.771090 0.071763 H\n0.768643 0.228910 0.928237 H\n0.195630 0.613566 0.120148 H\n0.695630 0.386434 0.879852 H\n0.829112 0.382082 0.081870 H\n0.329112 0.617918 0.918130 H\n0.088584 0.164125 0.970215 H\n0.588584 0.835875 0.029785 H\n0.993966 0.665025 0.843515 N\n0.493966 0.334975 0.156485 N\n0.069143 0.579508 0.769625 N\n0.569143 0.420492 0.230375 N\n0.854227 0.678540 0.552045 N\n0.354227 0.321460 0.447955 N\n0.092505 0.807711 0.437689 N\n0.592505 0.192289 0.562311 N\n0.066504 0.313906 0.083150 O\n0.566504 0.686094 0.916850 O\n0.866482 0.410758 0.181883 O\n0.366482 0.589242 0.818117 O\n0.063393 0.466580 0.308758 O\n0.563393 0.533420 0.691242 O\n0.982331 0.183376 0.355649 O\n0.482331 0.816624 0.644351 O\n0.907310 0.999405 0.602276 O\n0.407310 0.000595 0.397724 O\n0.879199 0.310126 0.570112 O\n0.379199 0.689874 0.429888 O\n0.084839 0.189646 0.614473 O\n0.584839 0.810354 0.385527 O\n0.081373 0.072882 0.912831 O\n0.581373 0.927118 0.087169 O\n0.280070 0.147651 0.761432 O\n0.780070 0.852349 0.238568 O\n0.150922 0.902685 0.723891 O\n0.650922 0.097315 0.276109 O\n0.271819 0.655949 0.074550 O\n0.771819 0.344051 0.925450 O\n",
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}
]
}