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{
"id": "mp-766592",
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"structure_string": "Li12 Ni4 P4 C4 O28\n1.0\n6.303640 0.000000 0.000000\n0.000000 9.417342 0.000000\n0.000000 4.055741 8.804212\nLi Ni P C O\n12 4 4 4 28\ndirect\n0.242804 0.108739 0.555956 Li\n0.257196 0.108739 0.055956 Li\n0.501294 0.281897 0.736879 Li\n0.998706 0.281897 0.236879 Li\n0.750031 0.357129 0.933847 Li\n0.749969 0.357129 0.433847 Li\n0.250031 0.642871 0.566153 Li\n0.249969 0.642871 0.066153 Li\n0.001294 0.718103 0.763121 Li\n0.498706 0.718103 0.263121 Li\n0.742804 0.891261 0.944044 Li\n0.757196 0.891261 0.444044 Li\n0.005052 0.267471 0.739317 Ni\n0.494948 0.267471 0.239317 Ni\n0.505052 0.732529 0.760683 Ni\n0.994948 0.732529 0.260683 Ni\n0.261146 0.407307 0.934635 P\n0.238854 0.407307 0.434635 P\n0.761146 0.592693 0.565365 P\n0.738854 0.592693 0.065365 P\n0.744621 0.040296 0.630848 C\n0.755379 0.040296 0.130848 C\n0.244621 0.959704 0.869152 C\n0.255379 0.959704 0.369152 C\n0.767338 0.064854 0.991896 O\n0.732662 0.064854 0.491896 O\n0.234097 0.103719 0.761143 O\n0.765861 0.154003 0.672030 O\n0.265903 0.103719 0.261143 O\n0.734139 0.154003 0.172030 O\n0.058944 0.317423 0.924065 O\n0.447270 0.307067 0.923969 O\n0.052730 0.307067 0.423969 O\n0.441056 0.317423 0.424065 O\n0.759820 0.423307 0.689540 O\n0.234845 0.413545 0.593414 O\n0.740180 0.423307 0.189540 O\n0.265155 0.413545 0.093414 O\n0.734845 0.586455 0.906586 O\n0.259820 0.576693 0.810460 O\n0.765155 0.586455 0.406586 O\n0.240180 0.576693 0.310460 O\n0.947270 0.692933 0.576031 O\n0.558944 0.682577 0.575935 O\n0.941056 0.682577 0.075935 O\n0.552730 0.692933 0.076031 O\n0.265861 0.845997 0.827970 O\n0.734097 0.896281 0.738857 O\n0.234139 0.845997 0.327970 O\n0.765903 0.896281 0.238857 O\n0.267338 0.935146 0.508104 O\n0.232662 0.935146 0.008104 O\n",
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"formula_full": "Li12 Ni4 P4 C4 O28",
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"updated_at": "2021-11-28T01:36:17.598000Z",
"spacegroup": 14
},
{
"id": "mp-766595",
"created_at": "2022-09-04T14:39:28.409290Z",
"structure_string": "Li12 Ni4 P4 C4 O28\n1.0\n6.301261 0.000000 0.000000\n0.000000 8.606771 0.000000\n0.000000 0.996447 9.636699\nLi Ni P C O\n12 4 4 4 28\ndirect\n0.757925 0.891523 0.361083 Li\n0.742075 0.891523 0.861083 Li\n0.498309 0.721282 0.628361 Li\n0.001691 0.721282 0.128361 Li\n0.252345 0.644178 0.362885 Li\n0.247655 0.644178 0.862885 Li\n0.747655 0.355822 0.637115 Li\n0.752345 0.355822 0.137115 Li\n0.501691 0.278718 0.371639 Li\n0.998309 0.278718 0.871639 Li\n0.242075 0.108477 0.638917 Li\n0.257925 0.108477 0.138917 Li\n0.996390 0.730220 0.622286 Ni\n0.503610 0.730220 0.122286 Ni\n0.003610 0.269780 0.377714 Ni\n0.496390 0.269780 0.877714 Ni\n0.760919 0.592915 0.388495 P\n0.739081 0.592915 0.888495 P\n0.239081 0.407085 0.611505 P\n0.260919 0.407085 0.111505 P\n0.240881 0.959120 0.400887 C\n0.259119 0.959120 0.900887 C\n0.759119 0.040880 0.599113 C\n0.740881 0.040880 0.099113 C\n0.259304 0.935336 0.274291 O\n0.773677 0.896950 0.563299 O\n0.240696 0.935336 0.774291 O\n0.242076 0.844515 0.499129 O\n0.726323 0.896950 0.063299 O\n0.257924 0.844515 0.999129 O\n0.949105 0.692367 0.329915 O\n0.560303 0.683722 0.331621 O\n0.939697 0.683722 0.831621 O\n0.550895 0.692367 0.829915 O\n0.240616 0.576104 0.651911 O\n0.762236 0.586220 0.550519 O\n0.259384 0.576104 0.151911 O\n0.737764 0.586220 0.050519 O\n0.237764 0.413780 0.449481 O\n0.759384 0.423896 0.348089 O\n0.262236 0.413780 0.949481 O\n0.740616 0.423896 0.848089 O\n0.050895 0.307633 0.670085 O\n0.439697 0.316278 0.668379 O\n0.449105 0.307633 0.170085 O\n0.060303 0.316278 0.168379 O\n0.757924 0.155485 0.500871 O\n0.226323 0.103050 0.436701 O\n0.742076 0.155485 0.000871 O\n0.740696 0.064664 0.725709 O\n0.273677 0.103050 0.936701 O\n0.759304 0.064664 0.225709 O\n",
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"formula_full": "Li12 Ni4 P4 C4 O28",
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"energy": -360.33542341,
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{
"id": "mp-1220116",
"created_at": "2022-09-04T14:48:19.624649Z",
"structure_string": "Nd4 Ta4 Ti4 O24\n1.0\n5.387350 0.000000 0.000000\n0.000000 7.551315 0.000000\n0.000000 0.000000 11.111479\nNd Ta Ti O\n4 4 4 24\ndirect\n0.455772 0.748616 0.955676 Nd\n0.044228 0.748616 0.455676 Nd\n0.544228 0.248616 0.044324 Nd\n0.955772 0.248616 0.544324 Nd\n0.461789 0.506265 0.643383 Ta\n0.538211 0.006265 0.356617 Ta\n0.961789 0.006265 0.856617 Ta\n0.038211 0.506265 0.143383 Ta\n0.035518 0.992745 0.142911 Ti\n0.964482 0.492745 0.857089 Ti\n0.535518 0.492745 0.357089 Ti\n0.464482 0.992745 0.642911 Ti\n0.159469 0.752225 0.121835 O\n0.340531 0.752225 0.621835 O\n0.840531 0.252225 0.878165 O\n0.659469 0.252225 0.378165 O\n0.629796 0.559889 0.789736 O\n0.874880 0.940783 0.287547 O\n0.370204 0.059889 0.210264 O\n0.125120 0.440783 0.712453 O\n0.374880 0.440783 0.212453 O\n0.129796 0.059889 0.710264 O\n0.625120 0.940783 0.787547 O\n0.870204 0.559889 0.289736 O\n0.047507 0.748907 0.856751 O\n0.452493 0.748907 0.356751 O\n0.952493 0.248907 0.143249 O\n0.547507 0.248907 0.643249 O\n0.234997 0.038258 0.973102 O\n0.269299 0.462311 0.474617 O\n0.765003 0.538258 0.026898 O\n0.730701 0.962311 0.525383 O\n0.769299 0.962311 0.025383 O\n0.734997 0.538258 0.526898 O\n0.230701 0.462311 0.974617 O\n0.265003 0.038258 0.473102 O\n",
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"elements": [
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],
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"formula_full": "Nd4 Ta4 Ti4 O24",
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"spacegroup": 33
},
{
"id": "mp-776446",
"created_at": "2022-09-04T14:40:13.883999Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.200467 0.000000 0.000000\n1.725054 10.344229 0.000000\n1.332062 1.924093 10.240537\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.995747 0.919567 0.729838 Li\n0.666798 0.412921 0.602027 Li\n0.332692 0.746311 0.933902 Li\n0.667308 0.253689 0.066098 Li\n0.333202 0.587079 0.397973 Li\n0.004253 0.080433 0.270162 Li\n0.500000 0.000000 0.500000 Mn\n0.668004 0.333967 0.332765 Mn\n0.331996 0.666033 0.667235 Mn\n0.000000 0.000000 0.000000 V\n0.831949 0.668087 0.166822 V\n0.168051 0.331913 0.833178 V\n0.812180 0.626885 0.863419 P\n0.851691 0.705802 0.471028 P\n0.482394 0.962467 0.199734 P\n0.517606 0.037533 0.800266 P\n0.148309 0.294198 0.528972 P\n0.187820 0.373115 0.136581 P\n0.742503 0.973977 0.887339 O\n0.972030 0.676439 0.334832 O\n0.880654 0.478659 0.866171 O\n0.780433 0.853276 0.469103 O\n0.923674 0.360387 0.441852 O\n0.941862 0.300110 0.183717 O\n0.588965 0.692353 0.775731 O\n0.607556 0.631069 0.519117 O\n0.693592 0.657947 0.998894 O\n0.550069 0.814684 0.199884 O\n0.636819 0.007047 0.664597 O\n0.276523 0.962714 0.851380 O\n0.723477 0.037286 0.148620 O\n0.363181 0.992953 0.335403 O\n0.449931 0.185316 0.800116 O\n0.306408 0.342053 0.001106 O\n0.392444 0.368931 0.480883 O\n0.411035 0.307647 0.224269 O\n0.058138 0.699890 0.816283 O\n0.076326 0.639613 0.558148 O\n0.219567 0.146724 0.530897 O\n0.119346 0.521341 0.133829 O\n0.027970 0.323561 0.665168 O\n0.257497 0.026023 0.112661 O\n0.932789 0.198596 0.937407 F\n0.748636 0.130911 0.395997 F\n0.594890 0.540318 0.267949 F\n0.405110 0.459682 0.732051 F\n0.251364 0.869089 0.604003 F\n0.067211 0.801404 0.062593 F\n",
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"V",
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"formula_full": "Li6 Mn3 V3 P6 O24 F6",
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{
"id": "mp-686354",
"created_at": "2022-09-04T14:46:26.911154Z",
"structure_string": "Cr16 Co8 Se32\n1.0\n4.649117 0.234952 -1.368095\n-0.495397 4.791132 -2.832139\n2.207162 -0.346397 49.338192\nCr Co Se\n16 8 32\ndirect\n0.274799 0.299206 0.942685 Cr\n0.256416 0.290852 0.855218 Cr\n0.671252 0.791078 0.934674 Cr\n0.360423 0.112561 0.723543 Cr\n0.637456 0.761083 0.772892 Cr\n0.345798 0.207164 0.601613 Cr\n0.625386 0.884491 0.651599 Cr\n0.365211 0.130262 0.472494 Cr\n0.629048 0.831805 0.523515 Cr\n0.360503 0.236224 0.352934 Cr\n0.639439 0.875592 0.400921 Cr\n0.242156 0.221373 0.183683 Cr\n0.744407 0.708833 0.269826 Cr\n0.186533 0.260442 0.021233 Cr\n0.687184 0.728522 0.182017 Cr\n0.817885 0.734811 0.102971 Cr\n0.962314 0.970333 0.874367 Co\n0.954808 0.004813 0.749769 Co\n0.032973 0.009410 0.626485 Co\n0.022591 0.008541 0.501409 Co\n0.042392 -0.014529 0.374980 Co\n0.043164 0.035964 0.251387 Co\n0.377054 0.292505 0.106527 Co\n0.693521 0.716595 0.021630 Co\n0.098262 0.770755 0.907134 Se\n0.435202 0.820109 0.978970 Se\n0.157860 0.891411 0.789385 Se\n0.588014 0.267209 0.903062 Se\n0.254305 0.657468 0.842683 Se\n0.158449 0.814587 0.660449 Se\n0.195745 0.883011 0.037741 Se\n0.641482 0.327775 0.779562 Se\n0.292072 0.670792 0.721756 Se\n0.171274 0.841223 0.537601 Se\n0.751098 0.123168 0.838387 Se\n0.690548 0.330022 0.654057 Se\n0.336062 0.673073 0.596338 Se\n0.168913 0.789013 0.408398 Se\n0.830666 0.203508 0.716384 Se\n0.670672 0.317200 0.528076 Se\n0.313198 0.656782 0.469753 Se\n0.252661 0.878686 0.287389 Se\n0.817260 0.144857 0.588353 Se\n0.711053 0.320630 0.403498 Se\n0.353373 0.663777 0.345205 Se\n0.785468 0.085425 0.083606 Se\n0.838897 0.175103 0.464384 Se\n0.750796 0.346752 0.283148 Se\n0.409241 0.735018 0.222470 Se\n0.885367 0.295494 0.973325 Se\n0.840553 0.105341 0.336006 Se\n0.295323 0.586810 0.085055 Se\n0.602740 0.192366 0.148718 Se\n0.896284 0.240139 0.219271 Se\n0.718028 0.406193 0.040392 Se\n0.116423 0.688370 0.151071 Se\n",
"nsites": 56,
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"elements": [
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"Co",
"Se"
],
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"volume": 1112.930785784122,
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"formula_full": "Cr16 Co8 Se32",
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"spacegroup": 1
},
{
"id": "mp-21751",
"created_at": "2022-09-04T14:45:00.227824Z",
"structure_string": "Nb12 In4 Se48\n1.0\n9.224786 0.000000 0.000000\n0.000000 9.224786 0.000000\n0.000000 0.000000 19.651513\nNb In Se\n12 4 48\ndirect\n0.500000 0.000000 0.750000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.000000 0.250000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.592292 Nb\n0.500000 0.000000 0.592292 Nb\n0.500000 0.000000 0.907708 Nb\n0.000000 0.500000 0.907708 Nb\n0.000000 0.500000 0.407708 Nb\n0.500000 0.000000 0.407708 Nb\n0.500000 0.000000 0.092292 Nb\n0.000000 0.500000 0.092292 Nb\n0.500000 0.500000 0.664186 In\n0.000000 0.000000 0.835814 In\n0.500000 0.500000 0.335814 In\n0.000000 0.000000 0.164186 In\n0.931195 0.276200 0.670630 Se\n0.068805 0.723800 0.670630 Se\n0.776200 0.431195 0.829370 Se\n0.276200 0.068805 0.670630 Se\n0.723800 0.931195 0.670630 Se\n0.568805 0.776200 0.829370 Se\n0.431195 0.223800 0.829370 Se\n0.223800 0.568805 0.829370 Se\n0.068805 0.723800 0.329370 Se\n0.931195 0.276200 0.329370 Se\n0.223800 0.568805 0.170630 Se\n0.723800 0.931195 0.329370 Se\n0.276200 0.068805 0.329370 Se\n0.431195 0.223800 0.170630 Se\n0.568805 0.776200 0.170630 Se\n0.194975 0.618154 0.500000 Se\n0.776200 0.431195 0.170630 Se\n0.705974 0.118751 0.165998 Se\n0.294026 0.881249 0.165998 Se\n0.618751 0.205974 0.334002 Se\n0.381249 0.794026 0.334002 Se\n0.881249 0.705974 0.165998 Se\n0.794026 0.618751 0.334002 Se\n0.205974 0.381249 0.334002 Se\n0.881249 0.705974 0.834002 Se\n0.294026 0.881249 0.834002 Se\n0.705974 0.118751 0.834002 Se\n0.381249 0.794026 0.665998 Se\n0.618751 0.205974 0.665998 Se\n0.118751 0.294026 0.834002 Se\n0.205974 0.381249 0.665998 Se\n0.794026 0.618751 0.665998 Se\n0.214212 0.456389 0.000000 Se\n0.543611 0.214212 0.000000 Se\n0.456389 0.785788 0.000000 Se\n0.714212 0.043611 0.500000 Se\n0.285788 0.956389 0.500000 Se\n0.785788 0.543611 0.000000 Se\n0.956389 0.714212 0.500000 Se\n0.043611 0.285788 0.500000 Se\n0.881846 0.305025 0.000000 Se\n0.694975 0.881846 0.000000 Se\n0.305025 0.118154 0.000000 Se\n0.381846 0.194975 0.500000 Se\n0.618154 0.805025 0.500000 Se\n0.118154 0.694975 0.000000 Se\n0.805025 0.381846 0.500000 Se\n0.118751 0.294026 0.165998 Se\n",
"nsites": 64,
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"elements": [
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"In",
"Se"
],
"chemical_system": "In-Nb-Se",
"density": 5.326571713961432,
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"volume": 1672.278449326808,
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"formula_full": "Nb12 In4 Se48",
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"energy": -353.60864788,
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"updated_at": "2021-11-28T01:36:48.309000Z",
"spacegroup": 128
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