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{
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{
"id": "mp-1218953",
"created_at": "2022-09-04T14:43:59.023158Z",
"structure_string": "Sn1 Ge4 Te4 Se1\n1.0\n18.209239 -2.111391 0.000000\n18.209239 2.111391 0.000000\n17.964419 0.000000 3.648833\nSn Ge Te Se\n1 4 4 1\ndirect\n0.407557 0.407557 0.407557 Sn\n0.803153 0.803153 0.803153 Ge\n0.202686 0.202686 0.202686 Ge\n0.602410 0.602410 0.602410 Ge\n0.001987 0.001987 0.001987 Ge\n0.496690 0.496690 0.496690 Te\n0.896348 0.896348 0.896348 Te\n0.296001 0.296001 0.296001 Te\n0.695605 0.695605 0.695605 Te\n0.101041 0.101041 0.101041 Se\n",
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"formula_full": "Sn1 Ge4 Te4 Se1",
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},
{
"id": "mp-757062",
"created_at": "2022-09-04T14:44:04.293260Z",
"structure_string": "Li4 Nb3 V3 Sn2 O16\n1.0\n6.094791 0.024230 0.014677\n-3.026411 5.242357 -0.000024\n0.021427 0.012367 10.145500\nLi Nb V Sn O\n4 3 3 2 16\ndirect\n0.334591 0.667339 0.903477 Li\n0.007518 0.003760 0.990758 Li\n0.011018 0.005497 0.490970 Li\n0.672317 0.336147 0.390884 Li\n0.662733 0.831439 0.217195 Nb\n0.821303 0.640452 0.713471 Nb\n0.821297 0.180873 0.713477 Nb\n0.171601 0.820489 0.212759 V\n0.171598 0.351105 0.212786 V\n0.348779 0.174402 0.713232 V\n0.323841 0.661909 0.490100 Sn\n0.648880 0.324506 0.996379 Sn\n0.154359 0.831818 0.598932 O\n0.039882 0.519826 0.344402 O\n0.355064 0.677413 0.100059 O\n0.998046 0.999073 0.307469 O\n0.996053 0.998034 0.806742 O\n0.154346 0.322520 0.598922 O\n0.492891 0.966423 0.340996 O\n0.492935 0.526522 0.340956 O\n0.312808 0.156470 0.098146 O\n0.669213 0.834608 0.596911 O\n0.525994 0.495841 0.843989 O\n0.526004 0.030226 0.844017 O\n0.664727 0.332384 0.585432 O\n0.827041 0.670639 0.102119 O\n0.968121 0.484077 0.851116 O\n0.827040 0.156508 0.102146 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08618000348944933,
"volume": 324.9013560718633,
"volume_molar": 6.987863212070147,
"formula_full": "Li4 Nb3 V3 Sn2 O16",
"formula_reduced": "Li4Nb3V3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -222.30109963,
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"spacegroup": 8
},
{
"id": "mp-1262123",
"created_at": "2022-09-04T14:43:59.024239Z",
"structure_string": "Al13 Cu3 S24\n1.0\n3.528711 6.064996 0.000000\n-3.528711 6.064996 0.000000\n0.000000 0.073964 17.260904\nAl Cu S\n13 3 24\ndirect\n0.339185 0.821553 0.162781 Al\n0.004503 0.492653 0.499327 Al\n0.667903 0.162952 0.835931 Al\n0.163572 0.163572 0.339013 Al\n0.836886 0.836886 0.667679 Al\n0.821553 0.339185 0.162781 Al\n0.492653 0.004503 0.499327 Al\n0.162952 0.667903 0.835931 Al\n0.339402 0.339402 0.162509 Al\n0.668805 0.668805 0.835857 Al\n0.830440 0.830440 0.293776 Al\n0.492740 0.492740 0.624815 Al\n0.166362 0.166362 0.950950 Al\n0.833746 0.833746 0.044790 Cu\n0.503546 0.503546 0.376887 Cu\n0.166407 0.166407 0.705933 Cu\n0.657203 0.657203 0.085468 S\n0.323820 0.323820 0.418090 S\n0.990513 0.990513 0.753537 S\n0.184912 0.657801 0.085458 S\n0.851425 0.326896 0.419250 S\n0.521938 0.988155 0.752231 S\n0.499656 0.499656 0.242653 S\n0.170041 0.170041 0.577154 S\n0.833167 0.833167 0.910603 S\n0.657801 0.184912 0.085458 S\n0.326896 0.851425 0.419250 S\n0.988155 0.521938 0.752231 S\n0.012497 0.475777 0.246787 S\n0.675247 0.146096 0.580839 S\n0.342960 0.813546 0.913586 S\n0.166501 0.166501 0.090032 S\n0.831649 0.831649 0.423641 S\n0.500567 0.500567 0.758108 S\n0.475777 0.012497 0.246787 S\n0.146096 0.675247 0.580839 S\n0.813546 0.342960 0.913586 S\n0.010463 0.010463 0.247413 S\n0.675937 0.675937 0.580778 S\n0.343492 0.343492 0.913390 S\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.9464408928538304,
"density_atomic": 0.05414019908968758,
"volume": 738.8225509429102,
"volume_molar": 11.12323349610119,
"formula_full": "Al13 Cu3 S24",
"formula_reduced": "Al13(CuS8)3",
"formula_anonymous": "A3B13C24",
"energy": -204.01686054000004,
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},
{
"id": "mp-1174745",
"created_at": "2022-09-04T14:44:04.394907Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.906744 0.000000 0.000000\n-0.127829 9.799320 0.000000\n-1.346685 -4.067583 8.855441\nLi Mn Co O\n8 2 4 14\ndirect\n0.090341 0.775559 0.148147 Li\n0.783367 0.624995 0.551878 Li\n0.508020 0.503553 0.012829 Li\n0.205730 0.361334 0.425573 Li\n0.916851 0.225765 0.860235 Li\n0.627417 0.080552 0.286970 Li\n0.363414 0.925635 0.712912 Li\n0.142739 0.573939 0.281468 Li\n0.001097 0.003089 0.002319 Mn\n0.723183 0.847298 0.421297 Mn\n0.423975 0.710293 0.853086 Co\n0.848995 0.428946 0.714095 Co\n0.578921 0.309513 0.159380 Co\n0.283911 0.142848 0.575487 Co\n0.526418 0.905007 0.062215 O\n0.254610 0.762691 0.493005 O\n0.958572 0.604597 0.916588 O\n0.673105 0.452020 0.347491 O\n0.376796 0.321851 0.776388 O\n0.094327 0.170794 0.194987 O\n0.834293 0.032377 0.629006 O\n0.625850 0.695712 0.230724 O\n0.316535 0.534250 0.648541 O\n0.038974 0.382641 0.072628 O\n0.726021 0.245714 0.509916 O\n0.474661 0.094933 0.938573 O\n0.201711 0.954955 0.369440 O\n0.900165 0.829141 0.804824 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
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"density": 4.115337496382213,
"density_atomic": 0.11100565732147147,
"volume": 252.23939640222326,
"volume_molar": 5.425075536970094,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.39453216,
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"updated_at": "2021-11-28T01:36:25.895000Z",
"spacegroup": 1
},
{
"id": "mp-1212288",
"created_at": "2022-09-04T14:44:04.396492Z",
"structure_string": "Ho4 Sb4 O16\n1.0\n5.384911 -0.270900 0.045110\n0.088170 7.572418 1.206396\n-0.172869 -0.004709 7.560579\nHo Sb O\n4 4 16\ndirect\n0.258292 0.137012 0.620231 Ho\n0.741708 0.862988 0.379769 Ho\n0.212810 0.158602 0.109434 Ho\n0.787190 0.841398 0.890566 Ho\n0.239827 0.660273 0.195105 Sb\n0.760173 0.339727 0.804895 Sb\n0.729164 0.331982 0.307546 Sb\n0.270836 0.668018 0.692454 Sb\n0.084567 0.436797 0.687700 O\n0.915434 0.563203 0.312300 O\n0.611345 0.317422 0.559673 O\n0.388655 0.682578 0.440327 O\n0.875783 0.335046 0.060222 O\n0.124217 0.664954 0.939778 O\n0.399377 0.426397 0.202770 O\n0.600623 0.573603 0.797230 O\n0.044544 0.884417 0.170784 O\n0.955456 0.115583 0.829216 O\n0.523516 0.106472 0.310486 O\n0.476484 0.893528 0.689514 O\n0.459176 0.198161 0.879430 O\n0.540824 0.801839 0.120570 O\n0.002636 0.169220 0.380633 O\n0.997364 0.830780 0.619367 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.547476106302329,
"density_atomic": 0.07776480611695422,
"volume": 308.62290023465437,
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"formula_full": "Ho4 Sb4 O16",
"formula_reduced": "HoSbO4",
"formula_anonymous": "ABC4",
"energy": -182.94709545,
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"spacegroup": 2
},
{
"id": "mp-1236608",
"created_at": "2022-09-04T14:44:04.418655Z",
"structure_string": "Li1 Cr2 Cu2 W4 O16\n1.0\n0.026575 0.022692 -5.116105\n-4.756749 -5.818825 0.084002\n-4.671711 5.748482 0.032717\nLi Cr Cu W O\n1 2 2 4 16\ndirect\n0.745114 0.086874 0.456318 Li\n0.750272 0.816066 0.171893 Cr\n0.255349 0.175199 0.813002 Cr\n0.747454 0.364974 0.694294 Cu\n0.247756 0.663655 0.335669 Cu\n0.753009 0.330795 0.163930 W\n0.244963 0.665483 0.836910 W\n0.748094 0.831684 0.671460 W\n0.246313 0.165804 0.323969 W\n0.409800 0.699225 0.065239 O\n0.584179 0.294642 0.934787 O\n0.072832 0.938610 0.296095 O\n0.918588 0.056793 0.694834 O\n0.919485 0.799750 0.922792 O\n0.074220 0.199529 0.070037 O\n0.596530 0.070541 0.199681 O\n0.422892 0.921105 0.802759 O\n0.885711 0.565932 0.181312 O\n0.115161 0.429362 0.810669 O\n0.618800 0.816386 0.432259 O\n0.412946 0.179319 0.567916 O\n0.558620 0.596079 0.695000 O\n0.435780 0.403365 0.301136 O\n0.924472 0.306945 0.410168 O\n0.061658 0.693312 0.594299 O\n",
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"formula_full": "Li1 Cr2 Cu2 W4 O16",
"formula_reduced": "LiCr2Cu2(WO4)4",
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"spacegroup": 1
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{
"id": "mp-1101127",
"created_at": "2022-09-04T14:44:05.031839Z",
"structure_string": "Ti4 Cd2 O12\n1.0\n5.728310 0.038933 0.261551\n0.025020 6.164068 -0.091186\n0.284733 0.354701 7.046784\nTi Cd O\n4 2 12\ndirect\n0.942999 0.907232 0.002180 Ti\n0.011063 0.056944 0.482914 Ti\n0.580582 0.535539 0.483694 Ti\n0.439301 0.573280 0.007523 Ti\n0.024576 0.527302 0.737887 Cd\n0.502457 0.040611 0.267652 Cd\n0.111181 0.637717 0.019087 O\n0.280070 0.172989 0.511561 O\n0.423687 0.511434 0.267792 O\n0.406862 0.569269 0.715108 O\n0.629211 0.810214 0.021305 O\n0.734042 0.787584 0.448276 O\n0.793019 0.306877 0.606611 O\n0.638705 0.325957 0.933439 O\n0.821454 0.303952 0.386096 O\n0.794265 0.214082 0.058536 O\n0.103872 0.991891 0.217224 O\n0.000655 0.919124 0.741116 O\n",
"nsites": 18,
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"density": 4.064036154912392,
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"volume": 248.5404446316026,
"volume_molar": 8.315253011802763,
"formula_full": "Ti4 Cd2 O12",
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"formula_anonymous": "AB2C6",
"energy": -130.65682526999998,
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},
{
"id": "mp-1641256",
"created_at": "2022-09-04T14:43:59.024409Z",
"structure_string": "Li4 V4 P8 O28\n1.0\n5.293840 4.268677 -3.446584\n-7.758965 0.009845 -6.343760\n-5.256486 4.177040 3.389583\nLi V P O\n4 4 8 28\ndirect\n0.052719 0.730036 0.120457 Li\n0.554496 0.229687 0.622691 Li\n0.947634 0.270312 0.878166 Li\n0.445634 0.770896 0.376660 Li\n0.692981 0.500915 0.183070 V\n0.307210 0.499038 0.817273 V\n0.193663 0.001314 0.681969 V\n0.806528 0.998620 0.318217 V\n0.286907 0.473864 0.233646 P\n0.788261 0.973377 0.734852 P\n0.211338 0.026589 0.264717 P\n0.713324 0.526187 0.766638 P\n0.967505 0.697071 0.520604 P\n0.466588 0.196893 0.020427 P\n0.533246 0.803022 0.979719 P\n0.032636 0.302881 0.479708 P\n0.694325 0.853111 0.879164 O\n0.191152 0.353249 0.376076 O\n0.809181 0.647009 0.624497 O\n0.304890 0.147053 0.120240 O\n0.500632 0.640842 0.000751 O\n0.000522 0.140718 0.500956 O\n0.999730 0.859277 0.499185 O\n0.499512 0.359086 0.999486 O\n0.240270 0.885321 0.256357 O\n0.742045 0.384959 0.757854 O\n0.258340 0.615196 0.242203 O\n0.759531 0.114785 0.742933 O\n0.184908 0.431349 0.028294 O\n0.685143 0.930230 0.529895 O\n0.998543 0.947878 0.820455 O\n0.497040 0.447989 0.320273 O\n0.503117 0.551841 0.680045 O\n0.000936 0.051801 0.179175 O\n0.314462 0.069610 0.469737 O\n0.815285 0.568625 0.972042 O\n0.388210 0.157002 0.818473 O\n0.886292 0.656991 0.318688 O\n0.150043 0.640591 0.649477 O\n0.647744 0.139686 0.152323 O\n0.351720 0.859954 0.848363 O\n0.850083 0.359325 0.350891 O\n0.113721 0.342857 0.681725 O\n0.611952 0.842963 0.181627 O\n",
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"formula_full": "Li4 V4 P8 O28",
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},
{
"id": "mp-755878",
"created_at": "2022-09-04T14:43:57.420992Z",
"structure_string": "Cu6 O1 F11\n1.0\n5.632688 0.000000 0.000000\n2.168472 5.649536 0.000000\n2.024499 1.014614 6.633324\nCu O F\n6 1 11\ndirect\n0.999827 0.002709 0.999241 Cu\n0.981519 0.981281 0.499366 Cu\n0.672198 0.670171 0.342587 Cu\n0.668348 0.667943 0.821172 Cu\n0.334931 0.335143 0.168050 Cu\n0.332860 0.331009 0.665468 Cu\n0.758809 0.757807 0.541986 O\n0.911032 0.911186 0.793392 F\n0.586548 0.589259 0.121649 F\n0.357021 0.950084 0.844881 F\n0.312990 0.717623 0.486233 F\n0.976183 0.382825 0.821390 F\n0.025756 0.614464 0.183728 F\n0.689869 0.282325 0.511870 F\n0.641468 0.054299 0.154262 F\n0.421244 0.422801 0.876951 F\n0.240678 0.242178 0.457396 F\n0.088723 0.086891 0.210376 F\n",
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