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{
"id": "mp-11324",
"created_at": "2022-09-04T14:44:20.874804Z",
"structure_string": "Ta1 Se2\n1.0\n1.749516 -3.030250 0.000000\n1.749516 3.030250 0.000000\n0.000000 0.000000 6.821600\nTa Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.666667 0.333333 0.756787 Se\n0.333333 0.666667 0.243213 Se\n",
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{
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{
"id": "mp-1100673",
"created_at": "2022-09-04T14:44:20.879130Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.448941 7.651664 0.000000\n-1.448941 7.651664 0.000000\n0.000000 0.555177 12.984528\nLi Mn Co O\n9 2 5 16\ndirect\n0.440121 0.440121 0.182845 Li\n0.310745 0.310745 0.563772 Li\n0.191508 0.191508 0.948622 Li\n0.066287 0.066287 0.299446 Li\n0.941911 0.941911 0.693440 Li\n0.806987 0.806987 0.062968 Li\n0.684173 0.684173 0.433697 Li\n0.561164 0.561164 0.814137 Li\n0.621343 0.621343 0.125539 Li\n0.004437 0.004437 0.004474 Mn\n0.872936 0.872936 0.372902 Mn\n0.749749 0.749749 0.751434 Co\n0.501389 0.501389 0.501737 Co\n0.374198 0.374198 0.878029 Co\n0.240566 0.240566 0.235690 Co\n0.128008 0.128008 0.624366 Co\n0.417061 0.417061 0.024040 O\n0.292182 0.292182 0.404032 O\n0.166632 0.166632 0.775438 O\n0.027054 0.027054 0.141540 O\n0.910369 0.910369 0.519272 O\n0.788279 0.788279 0.906547 O\n0.660633 0.660633 0.281413 O\n0.534606 0.534606 0.652099 O\n0.457921 0.457921 0.347228 O\n0.335001 0.335001 0.729099 O\n0.223566 0.223566 0.100671 O\n0.086228 0.086228 0.473188 O\n0.965762 0.965762 0.853672 O\n0.838587 0.838587 0.234357 O\n0.716090 0.716090 0.594213 O\n0.584506 0.584506 0.970095 O\n",
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"chemical_system": "Co-Li-Mn-O",
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"volume": 287.913981644444,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
},
{
"id": "mp-1228023",
"created_at": "2022-09-04T14:44:20.879972Z",
"structure_string": "Ba1 Bi2 I2 O2\n1.0\n-2.075838 2.075838 17.085188\n2.075838 -2.075838 17.085188\n2.075838 2.075838 -17.085188\nBa Bi I O\n1 2 2 2\ndirect\n0.585008 0.585008 0.000000 Ba\n0.422043 0.422043 0.000000 Bi\n0.991254 0.991254 0.000000 Bi\n0.140261 0.140261 0.000000 I\n0.869017 0.869017 0.000000 I\n0.457508 0.957508 0.500000 O\n0.957508 0.457508 0.500000 O\n",
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"formula_full": "Ba1 Bi2 I2 O2",
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"updated_at": "2021-11-28T01:36:25.188000Z",
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{
"id": "mp-1097099",
"created_at": "2022-09-04T14:45:03.740448Z",
"structure_string": "Mg1 Bi1 Pd2\n1.0\n-5.113296 5.751664 8.137909\n5.113296 -5.751664 8.137909\n5.113296 5.751664 -8.137909\nMg Bi Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Bi\n0.000000 0.251713 0.251713 Pd\n0.000000 0.748287 0.748287 Pd\n",
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{
"id": "mp-1208513",
"created_at": "2022-09-04T14:44:20.740207Z",
"structure_string": "Tb4 Be4 Ge2 O14\n1.0\n7.466474 0.000000 0.000000\n0.000000 7.466474 0.000000\n0.000000 0.000000 4.832842\nTb Be Ge O\n4 4 2 14\ndirect\n0.159028 0.340972 0.505384 Tb\n0.840972 0.659028 0.505384 Tb\n0.659028 0.159028 0.494616 Tb\n0.340972 0.840972 0.494616 Tb\n0.634254 0.865746 0.951179 Be\n0.365746 0.134254 0.951179 Be\n0.134254 0.634254 0.048821 Be\n0.865746 0.365746 0.048821 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.188304 O\n0.500000 0.000000 0.811696 O\n0.642032 0.857968 0.279242 O\n0.357968 0.142032 0.279242 O\n0.142032 0.642032 0.720758 O\n0.857968 0.357968 0.720758 O\n0.079390 0.827932 0.216541 O\n0.920610 0.172068 0.216541 O\n0.172068 0.079390 0.783459 O\n0.420610 0.327932 0.783459 O\n0.827932 0.920610 0.783459 O\n0.579390 0.672068 0.783459 O\n0.327932 0.579390 0.216541 O\n0.672068 0.420610 0.216541 O\n",
"nsites": 24,
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"formula_full": "Tb4 Be4 Ge2 O14",
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{
"id": "mp-1101696",
"created_at": "2022-09-04T14:44:20.746520Z",
"structure_string": "Na20 V4 O16\n1.0\n0.000002 7.317798 -0.000019\n0.000015 -0.000028 10.936716\n7.513169 0.000002 0.000010\nNa V O\n20 4 16\ndirect\n0.750000 0.095018 0.250001 Na\n0.749996 0.594976 0.250001 Na\n0.250003 0.404973 0.750000 Na\n0.250000 0.905015 0.750000 Na\n0.010979 0.371855 0.056477 Na\n0.010998 0.871856 0.056517 Na\n0.489026 0.371854 0.056481 Na\n0.489003 0.871852 0.056526 Na\n0.489023 0.371851 0.443515 Na\n0.489002 0.871853 0.443475 Na\n0.010978 0.371851 0.443515 Na\n0.010995 0.871854 0.443480 Na\n0.511017 0.128172 0.556532 Na\n0.511002 0.628127 0.556514 Na\n0.988990 0.128172 0.556535 Na\n0.988999 0.628125 0.556512 Na\n0.511011 0.128167 0.943474 Na\n0.511001 0.628125 0.943488 Na\n0.988983 0.128175 0.943463 Na\n0.988998 0.628124 0.943495 Na\n0.249973 0.610056 0.249992 V\n0.750005 0.389886 0.750002 V\n0.250005 0.110136 0.250001 V\n0.750006 0.889857 0.750001 V\n0.250000 0.013881 0.028822 O\n0.250000 0.513918 0.028907 O\n0.250001 0.013879 0.471176 O\n0.249998 0.513916 0.471089 O\n0.750002 0.486238 0.528621 O\n0.750003 0.986123 0.528834 O\n0.750001 0.486238 0.971382 O\n0.750001 0.986121 0.971170 O\n0.475963 0.204486 0.250001 O\n0.475903 0.704489 0.250002 O\n0.024039 0.204486 0.250000 O\n0.024089 0.704491 0.249999 O\n0.523825 0.295376 0.750003 O\n0.524026 0.795526 0.750000 O\n0.976181 0.295377 0.750001 O\n0.975979 0.795525 0.749999 O\n",
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{
"id": "mp-1198382",
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"structure_string": "Co2 B20 H46 C26\n1.0\n8.228515 0.000000 0.000000\n-1.917951 9.034724 0.000000\n-1.234240 -2.089830 12.016394\nCo B H C\n2 20 46 26\ndirect\n0.273670 0.160359 0.318440 Co\n0.726330 0.839641 0.681560 Co\n0.283068 0.101626 0.139638 B\n0.716932 0.898374 0.860362 B\n0.545233 0.164535 0.306995 B\n0.454767 0.835465 0.693005 B\n0.535654 0.183307 0.149794 B\n0.464346 0.816693 0.850206 B\n0.494210 0.339284 0.364324 B\n0.505790 0.660716 0.635676 B\n0.640921 0.336814 0.268651 B\n0.359079 0.663186 0.731349 B\n0.368336 0.262100 0.078849 B\n0.631664 0.737900 0.921151 B\n0.312050 0.384632 0.292346 B\n0.687950 0.615368 0.707654 B\n0.556252 0.380085 0.144678 B\n0.443748 0.619915 0.855322 B\n0.360863 0.429833 0.160527 B\n0.639137 0.570167 0.839473 B\n0.520233 0.473037 0.275763 B\n0.479767 0.526963 0.724237 B\n0.182793 0.007158 0.075163 H\n0.817207 0.992842 0.924837 H\n0.638144 0.110608 0.362444 H\n0.361856 0.889392 0.637556 H\n0.615612 0.118612 0.091580 H\n0.384388 0.881388 0.908420 H\n0.536190 0.379012 0.462437 H\n0.463810 0.620988 0.537563 H\n0.789481 0.372034 0.298149 H\n0.210519 0.627966 0.701851 H\n0.320001 0.238148 0.981332 H\n0.679999 0.761852 0.018668 H\n0.224596 0.454600 0.339308 H\n0.775404 0.545400 0.660692 H\n0.488433 0.868470 0.127988 H\n0.511567 0.131530 0.872012 H\n0.479894 0.853558 0.269929 H\n0.520106 0.146442 0.730071 H\n0.292396 0.814483 0.173544 H\n0.707604 0.185517 0.826456 H\n0.649750 0.435840 0.085924 H\n0.350250 0.564160 0.914076 H\n0.304258 0.523045 0.121773 H\n0.695742 0.476955 0.878227 H\n0.580641 0.602497 0.313035 H\n0.419359 0.397503 0.686965 H\n0.973056 0.246130 0.356714 H\n0.026944 0.753870 0.643286 H\n0.240495 0.325325 0.519205 H\n0.759505 0.674675 0.480795 H\n0.379011 0.086469 0.526186 H\n0.620989 0.913531 0.473814 H\n0.261812 0.765376 0.418915 H\n0.738188 0.234624 0.581085 H\n0.039276 0.593054 0.280101 H\n0.960724 0.406946 0.719899 H\n0.819632 0.685502 0.176629 H\n0.180368 0.314498 0.823371 H\n0.808486 0.956139 0.212555 H\n0.191514 0.043861 0.787445 H\n0.036791 0.261896 0.032439 H\n0.963209 0.738104 0.967561 H\n0.961234 0.154014 0.131966 H\n0.038766 0.845986 0.868034 H\n0.998607 0.352642 0.162261 H\n0.001393 0.647358 0.837739 H\n0.412427 0.053010 0.218562 C\n0.587573 0.946990 0.781438 C\n0.227311 0.269282 0.169755 C\n0.772689 0.730718 0.830245 C\n0.417498 0.888430 0.197946 C\n0.582502 0.111570 0.802054 C\n0.031027 0.015949 0.337109 C\n0.968973 0.984051 0.662891 C\n0.054402 0.173733 0.380799 C\n0.945598 0.826267 0.619201 C\n0.194789 0.215607 0.466867 C\n0.805211 0.784393 0.533133 C\n0.269488 0.089394 0.469688 C\n0.730512 0.910606 0.530312 C\n0.162921 0.962182 0.394721 C\n0.837079 0.037818 0.605279 C\n0.166052 0.807951 0.373446 C\n0.833948 0.192049 0.626554 C\n0.041448 0.712652 0.296115 C\n0.958552 0.287348 0.703885 C\n0.914549 0.765992 0.236675 C\n0.085451 0.234008 0.763325 C\n0.908093 0.915694 0.255713 C\n0.091907 0.084306 0.744287 C\n0.045550 0.258439 0.121976 C\n0.954450 0.741561 0.878024 C\n",
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{
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"structure_string": "Cr2 Fe3 Co1 P6 O24\n1.0\n7.180000 -4.287197 0.000000\n7.180000 4.287197 0.000000\n4.620104 0.000000 6.970445\nCr Fe Co P O\n2 3 1 6 24\ndirect\n0.000106 0.000106 0.000106 Cr\n0.499410 0.499410 0.499410 Cr\n0.145055 0.145055 0.145055 Fe\n0.353402 0.353402 0.353402 Fe\n0.646367 0.646367 0.646367 Fe\n0.859661 0.859661 0.859661 Co\n0.750075 0.045152 0.459954 P\n0.045152 0.459954 0.750075 P\n0.459954 0.750075 0.045152 P\n0.548950 0.246268 0.949638 P\n0.949638 0.548950 0.246268 P\n0.246268 0.949638 0.548950 P\n0.315454 0.106538 0.511461 O\n0.511461 0.315454 0.106538 O\n0.906635 0.057325 0.254020 O\n0.106538 0.511461 0.315454 O\n0.816623 0.008486 0.617756 O\n0.594804 0.251208 0.438737 O\n0.057325 0.254020 0.906635 O\n0.251208 0.438737 0.594804 O\n0.393425 0.173967 0.992662 O\n0.438737 0.594804 0.251208 O\n0.753388 0.086972 0.937303 O\n0.992662 0.393425 0.173967 O\n0.008486 0.617756 0.816623 O\n0.254020 0.906635 0.057325 O\n0.565227 0.402305 0.746721 O\n0.617756 0.816623 0.008486 O\n0.746721 0.565227 0.402305 O\n0.937303 0.753388 0.086972 O\n0.402305 0.746721 0.565227 O\n0.173967 0.992662 0.393425 O\n0.894286 0.497503 0.673156 O\n0.086972 0.937303 0.753388 O\n0.497503 0.673156 0.894286 O\n0.673156 0.894286 0.497503 O\n",
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"elements": [
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],
"chemical_system": "Co-Cr-Fe-O-P",
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"density_atomic": 0.08389075750784603,
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"formula_full": "Cr2 Fe3 Co1 P6 O24",
"formula_reduced": "Cr2Fe3Co(PO4)6",
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"energy_uncorrected": -257.77370396,
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"updated_at": "2021-11-28T01:36:35.131000Z",
"spacegroup": 146
},
{
"id": "mp-1021368",
"created_at": "2022-09-04T14:44:20.812300Z",
"structure_string": "Mg12 Ti2 Si2\n1.0\n4.783679 0.000000 0.000000\n0.000000 6.290403 0.000000\n0.000000 0.000000 10.710808\nMg Ti Si\n12 2 2\ndirect\n0.000000 0.253263 0.083344 Mg\n0.000000 0.746737 0.083344 Mg\n0.000000 0.500000 0.833342 Mg\n0.500000 0.246723 0.913238 Mg\n0.500000 0.753277 0.913238 Mg\n0.500000 0.500000 0.667297 Mg\n0.000000 0.753263 0.583344 Mg\n0.000000 0.246737 0.583344 Mg\n0.000000 0.000000 0.333342 Mg\n0.500000 0.746723 0.413238 Mg\n0.500000 0.253277 0.413238 Mg\n0.500000 0.000000 0.167297 Mg\n0.000000 0.500000 0.321518 Ti\n0.000000 0.000000 0.821518 Ti\n0.500000 0.500000 0.184678 Si\n0.500000 0.000000 0.684678 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-Si-Ti",
"density": 2.2853021819892976,
"density_atomic": 0.04964291203798563,
"volume": 322.3018018716783,
"volume_molar": 12.13091761295549,
"formula_full": "Mg12 Ti2 Si2",
"formula_reduced": "Mg6TiSi",
"formula_anonymous": "ABC6",
"energy": -44.50882922,
"energy_per_atom": -2.78180182625,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -44.65082922,
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"total_magnetization": 0.7001539,
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"updated_at": "2021-11-28T01:36:25.622000Z",
"spacegroup": 38
},
{
"id": "mp-1103973",
"created_at": "2022-09-04T14:44:20.816798Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n-3.033929 -3.033929 4.087913\n-3.033965 3.033958 -4.087918\n3.033958 -3.033961 -4.087915\nCr Cu O\n4 2 8\ndirect\n0.250005 0.875002 0.624995 Cr\n0.749993 0.374991 0.624996 Cr\n0.749996 0.375004 0.124999 Cr\n0.250005 0.375004 0.625008 Cr\n0.500000 0.749998 0.250002 Cu\n0.000001 0.000002 0.999999 Cu\n0.219394 0.598919 0.379525 O\n0.780606 0.160130 0.379524 O\n0.719412 0.589897 0.870487 O\n0.280589 0.151075 0.870486 O\n0.780606 0.620475 0.401081 O\n0.219395 0.620476 0.839870 O\n0.280588 0.129513 0.410102 O\n0.719411 0.129514 0.848925 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cr-Cu-O",
"density": 5.108807551994644,
"density_atomic": 0.09301443121602092,
"volume": 150.51427845089722,
"volume_molar": 6.474415508722414,
"formula_full": "Cr4 Cu2 O8",
"formula_reduced": "Cr2CuO4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:35.222000Z",
"spacegroup": 141
},
{
"id": "mp-758809",
"created_at": "2022-09-04T14:44:20.826577Z",
"structure_string": "Li5 Mn6 O16\n1.0\n0.000825 3.038742 -4.960731\n-1.674792 2.532340 4.959865\n10.301499 0.066151 0.038725\nLi Mn O\n5 6 16\ndirect\n0.687455 0.376188 0.063955 Li\n0.809618 0.619465 0.429244 Li\n0.500014 0.999878 0.499854 Li\n0.190334 0.380438 0.570550 Li\n0.312440 0.624693 0.936658 Li\n0.250231 0.499925 0.249774 Mn\n0.750035 0.999689 0.249749 Mn\n0.249979 0.999873 0.249768 Mn\n0.750006 0.000062 0.750182 Mn\n0.249971 0.999964 0.750224 Mn\n0.750037 0.499951 0.750150 Mn\n0.893824 0.787415 0.149400 O\n0.381248 0.762231 0.143217 O\n0.893771 0.256013 0.149529 O\n0.362115 0.255804 0.149450 O\n0.603939 0.750607 0.354583 O\n0.146438 0.750444 0.354443 O\n0.118915 0.237749 0.356690 O\n0.603947 0.208027 0.354503 O\n0.395980 0.791878 0.645407 O\n0.881077 0.762141 0.643272 O\n0.853626 0.249558 0.645471 O\n0.396009 0.249547 0.645520 O\n0.637813 0.744125 0.850553 O\n0.106174 0.744003 0.850514 O\n0.618794 0.237698 0.856766 O\n0.106210 0.212628 0.850575 O\n",
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"density": 3.6089910434618724,
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"volume": 285.41818906361294,
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"formula_full": "Li5 Mn6 O16",
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]
}