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{
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{
"id": "mp-8208",
"created_at": "2022-09-04T14:40:21.335032Z",
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{
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"structure_string": "Li6 Ti2 V6 O16\n1.0\n1.243158 3.888217 -0.000172\n6.511373 0.058884 0.004834\n-2.709252 -1.275180 -12.650892\nLi Ti V O\n6 2 6 16\ndirect\n0.939068 0.438303 0.320519 Li\n0.939158 0.938180 0.820530 Li\n0.175204 0.648602 0.002192 Li\n0.175148 0.148859 0.502305 Li\n0.060448 0.055683 0.179856 Li\n0.060488 0.555669 0.679897 Li\n0.295902 0.761042 0.356654 Ti\n0.295643 0.261034 0.856559 Ti\n0.390465 0.870570 0.654403 V\n0.710005 0.725730 0.149246 V\n0.609649 0.624371 0.847655 V\n0.390710 0.370495 0.154425 V\n0.710105 0.225635 0.649293 V\n0.609718 0.124412 0.347731 V\n0.338885 0.812053 0.494288 O\n0.339014 0.311672 0.994128 O\n0.434548 0.449121 0.322011 O\n0.434479 0.948933 0.821756 O\n0.882085 0.397355 0.164944 O\n0.882022 0.897216 0.664901 O\n0.224804 0.710923 0.164186 O\n0.224742 0.211267 0.664277 O\n0.774139 0.774355 0.326397 O\n0.774221 0.274174 0.826334 O\n0.122783 0.092421 0.341830 O\n0.122811 0.592487 0.841888 O\n0.560759 0.059925 0.184912 O\n0.560926 0.559719 0.685001 O\n0.649304 0.698258 0.000026 O\n0.649380 0.198129 0.500058 O\n",
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"formula_full": "Li6 Ti2 V6 O16",
"formula_reduced": "Li3TiV3O8",
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"updated_at": "2021-11-28T01:35:02.585000Z",
"spacegroup": 8
},
{
"id": "mp-1207485",
"created_at": "2022-09-04T14:40:21.416560Z",
"structure_string": "Y4 Mg2 Ti2 O12\n1.0\n5.638254 0.000000 0.000000\n0.000000 5.341768 0.000000\n0.000000 5.291384 7.723054\nY Mg Ti O\n4 2 2 12\ndirect\n0.065883 0.728387 0.752994 Y\n0.934117 0.271613 0.247006 Y\n0.565883 0.271613 0.747006 Y\n0.434117 0.728387 0.252994 Y\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.456871 0.871190 0.742747 O\n0.543129 0.128810 0.257253 O\n0.956871 0.128810 0.757253 O\n0.043129 0.871190 0.242747 O\n0.794285 0.749443 0.563616 O\n0.205715 0.250557 0.436384 O\n0.294285 0.250557 0.936384 O\n0.705715 0.749443 0.063616 O\n0.310548 0.646906 0.554703 O\n0.689452 0.353094 0.445297 O\n0.810548 0.353094 0.945297 O\n0.189452 0.646906 0.054703 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 4.939824078791782,
"density_atomic": 0.0859827369909478,
"volume": 232.60483092211388,
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"formula_full": "Y4 Mg2 Ti2 O12",
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},
{
"id": "mp-559209",
"created_at": "2022-09-04T14:40:21.428363Z",
"structure_string": "Na8 Cu8 As8 O32\n1.0\n10.907963 0.000000 0.000000\n0.000000 6.139597 0.000000\n0.000000 0.274236 10.579256\nNa Cu As O\n8 8 8 32\ndirect\n0.630684 0.367917 0.381429 Na\n0.347402 0.128314 0.617641 Na\n0.369316 0.632083 0.618571 Na\n0.847402 0.871686 0.882359 Na\n0.869316 0.367917 0.881429 Na\n0.652598 0.871686 0.382359 Na\n0.130684 0.632083 0.118571 Na\n0.152598 0.128314 0.117641 Na\n0.099697 0.384332 0.722942 Cu\n0.120354 0.831187 0.510854 Cu\n0.599697 0.615668 0.777058 Cu\n0.400303 0.384332 0.222942 Cu\n0.379646 0.831187 0.010854 Cu\n0.900303 0.615668 0.277058 Cu\n0.879646 0.168813 0.489146 Cu\n0.620354 0.168813 0.989146 Cu\n0.635476 0.622271 0.091184 As\n0.864524 0.622271 0.591184 As\n0.620951 0.127118 0.678626 As\n0.364524 0.377729 0.908816 As\n0.879049 0.127118 0.178626 As\n0.379049 0.872882 0.321374 As\n0.120951 0.872882 0.821374 As\n0.135476 0.377729 0.408816 As\n0.035265 0.634891 0.840248 O\n0.205290 0.402351 0.552529 O\n0.704017 0.129274 0.817073 O\n0.038371 0.154671 0.411866 O\n0.461629 0.154671 0.911866 O\n0.784431 0.120897 0.046314 O\n0.204017 0.870726 0.682927 O\n0.529141 0.900851 0.665737 O\n0.553500 0.374246 0.122292 O\n0.946500 0.374246 0.622292 O\n0.268242 0.346600 0.783506 O\n0.470859 0.099149 0.334263 O\n0.535265 0.365109 0.659752 O\n0.970859 0.900851 0.165737 O\n0.768242 0.653400 0.716494 O\n0.794710 0.597649 0.447471 O\n0.961629 0.845329 0.588134 O\n0.705290 0.597649 0.947471 O\n0.715569 0.120897 0.546314 O\n0.464735 0.634891 0.340248 O\n0.053500 0.625754 0.377708 O\n0.446500 0.625754 0.877708 O\n0.294710 0.402351 0.052529 O\n0.731758 0.653400 0.216494 O\n0.231758 0.346600 0.283506 O\n0.538371 0.845329 0.088134 O\n0.295983 0.870726 0.182927 O\n0.284431 0.879103 0.453686 O\n0.964735 0.365109 0.159752 O\n0.795983 0.129274 0.317073 O\n0.029141 0.099149 0.834263 O\n0.215569 0.879103 0.953686 O\n",
"nsites": 56,
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"elements": [
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],
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"density_atomic": 0.07904044546150328,
"volume": 708.4980312677368,
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"formula_full": "Na8 Cu8 As8 O32",
"formula_reduced": "NaCuAsO4",
"formula_anonymous": "ABCD4",
"energy": -328.0881487,
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"updated_at": "2021-11-28T01:34:48.515000Z",
"spacegroup": 14
},
{
"id": "mp-1222827",
"created_at": "2022-09-04T14:40:21.435724Z",
"structure_string": "La1 Pr1 Mn4 Si4\n1.0\n3.996561 0.000000 0.000000\n0.000000 3.996561 0.000000\n0.000000 0.000000 10.588403\nLa Pr Mn Si\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Pr\n0.000000 0.500000 0.250652 Mn\n0.500000 0.000000 0.749348 Mn\n0.500000 0.000000 0.250652 Mn\n0.000000 0.500000 0.749348 Mn\n0.500000 0.500000 0.128560 Si\n0.000000 0.000000 0.626373 Si\n0.000000 0.000000 0.373627 Si\n0.500000 0.500000 0.871440 Si\n",
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"Mn",
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],
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"density": 6.008020104688435,
"density_atomic": 0.0591284705573003,
"volume": 169.12326508275208,
"volume_molar": 10.18484108119126,
"formula_full": "La1 Pr1 Mn4 Si4",
"formula_reduced": "LaPr(MnSi)4",
"formula_anonymous": "ABC4D4",
"energy": -73.29862059,
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"spacegroup": 123
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{
"id": "mp-1034819",
"created_at": "2022-09-04T14:40:21.306564Z",
"structure_string": "Mg14 Si1 B1 O16\n1.0\n8.481021 0.000000 0.000000\n0.000000 8.705568 0.000000\n0.000000 0.000000 4.217845\nMg Si B O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.263023 0.500000 Mg\n-0.000000 0.736977 0.500000 Mg\n0.500000 0.252958 0.500000 Mg\n0.500000 0.747042 0.500000 Mg\n0.248422 0.000000 0.500000 Mg\n0.245305 0.500000 0.500000 Mg\n0.751578 0.000000 0.500000 Mg\n0.754695 0.500000 0.500000 Mg\n0.244794 0.260753 -0.000000 Mg\n0.244794 0.739247 -0.000000 Mg\n0.755206 0.260753 -0.000000 Mg\n0.755206 0.739247 -0.000000 Mg\n-0.000000 0.000000 -0.000000 Si\n-0.000000 0.500000 -0.000000 B\n0.227145 0.000000 -0.000000 O\n0.268712 0.500000 0.000000 O\n0.772855 0.000000 -0.000000 O\n0.731288 0.500000 -0.000000 O\n0.246986 0.248722 0.500000 O\n0.246986 0.751278 0.500000 O\n0.753014 0.248722 0.500000 O\n0.753014 0.751278 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.192658 -0.000000 O\n-0.000000 0.807342 -0.000000 O\n0.500000 0.240101 0.000000 O\n0.500000 0.759899 -0.000000 O\n",
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"formula_full": "Mg14 Si1 B1 O16",
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"spacegroup": 47
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{
"id": "mp-1228511",
"created_at": "2022-09-04T14:40:21.313098Z",
"structure_string": "Ba4 Ti8 Cr4 O26\n1.0\n-7.516090 -1.975177 1.088908\n0.000011 7.900590 -0.000140\n0.007922 3.950458 -9.239091\nBa Ti Cr O\n4 8 4 26\ndirect\n0.896288 0.110245 0.227642 Ba\n0.896285 0.610247 0.227655 Ba\n0.103699 0.889760 0.772338 Ba\n0.103708 0.389747 0.772347 Ba\n0.247602 0.018321 0.086980 Ti\n0.247622 0.518330 0.086990 Ti\n0.752383 0.981674 0.913007 Ti\n0.752404 0.481679 0.913020 Ti\n0.332094 0.864449 0.437149 Ti\n0.332095 0.364446 0.437150 Ti\n0.667903 0.135551 0.562852 Ti\n0.667910 0.635552 0.562853 Ti\n0.489735 0.742552 0.759730 Cr\n0.510255 0.757441 0.240284 Cr\n0.489766 0.242572 0.759742 Cr\n0.510235 0.257435 0.240268 Cr\n0.000003 0.500001 0.000002 O\n0.000002 0.999999 0.999995 O\n0.602108 0.864762 0.571520 O\n0.602119 0.364765 0.571525 O\n0.397874 0.135233 0.428476 O\n0.397888 0.635238 0.428477 O\n0.260464 0.756006 0.618154 O\n0.260482 0.256013 0.618162 O\n0.739516 0.243984 0.381836 O\n0.739539 0.743988 0.381852 O\n0.338156 0.625355 0.918387 O\n0.338159 0.125359 0.918388 O\n0.661844 0.374644 0.081614 O\n0.661854 0.874645 0.081614 O\n0.736979 0.741774 0.884859 O\n0.736989 0.241780 0.884866 O\n0.263013 0.258224 0.115129 O\n0.263028 0.758228 0.115137 O\n0.136273 0.881774 0.304624 O\n0.136272 0.381770 0.304628 O\n0.863727 0.118232 0.695372 O\n0.863728 0.618222 0.695375 O\n0.472829 0.996976 0.242454 O\n0.472832 0.496978 0.242455 O\n0.527171 0.003025 0.757547 O\n0.527169 0.503024 0.757547 O\n",
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"formula_full": "Ba4 Ti8 Cr4 O26",
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{
"id": "mp-6332",
"created_at": "2022-09-04T14:40:21.313840Z",
"structure_string": "Li4 Ti2 Si2 O10\n1.0\n6.476632 0.000000 0.000000\n0.000000 6.476632 0.000000\n0.000000 0.000000 4.491413\nLi Ti Si O\n4 2 2 10\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.250000 0.250000 0.500000 Li\n0.750000 0.750000 0.500000 Li\n0.500000 0.000000 0.906857 Ti\n0.000000 0.500000 0.093143 Ti\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.289946 O\n0.000000 0.500000 0.710054 O\n0.500000 0.294714 0.783960 O\n0.500000 0.705286 0.783960 O\n0.705286 0.500000 0.216040 O\n0.000000 0.794714 0.216040 O\n0.000000 0.205286 0.216040 O\n0.294714 0.500000 0.216040 O\n0.794714 0.000000 0.783960 O\n0.205286 0.000000 0.783960 O\n",
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"formula_full": "Li4 Ti2 Si2 O10",
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{
"id": "mp-1222119",
"created_at": "2022-09-04T14:40:21.315013Z",
"structure_string": "Mg6 Al6 Cu6\n1.0\n12.495305 -2.626923 0.000000\n12.495305 2.626923 0.000000\n11.943039 0.000000 4.516324\nMg Al Cu\n6 6 6\ndirect\n0.268990 0.268990 0.268990 Mg\n0.731010 0.731010 0.731010 Mg\n0.961777 0.961777 0.961777 Mg\n0.038223 0.038223 0.038223 Mg\n0.819066 0.819066 0.819066 Mg\n0.180934 0.180934 0.180934 Mg\n0.276485 0.276485 0.777908 Al\n0.777908 0.276485 0.276485 Al\n0.276485 0.777908 0.276485 Al\n0.723515 0.723515 0.222092 Al\n0.222092 0.723515 0.723515 Al\n0.723515 0.222092 0.723515 Al\n0.611640 0.611640 0.611640 Cu\n0.388360 0.388360 0.388360 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n",
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}