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{
"id": "mp-761002",
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"structure_string": "Li6 V6 P16 O58\n1.0\n9.761652 0.000000 0.000000\n4.879752 8.462717 0.000000\n0.123635 0.076286 14.024644\nLi V P O\n6 6 16 58\ndirect\n0.093891 0.682425 0.946497 Li\n0.224917 0.089786 0.941734 Li\n0.903337 0.766478 0.556514 Li\n0.098466 0.234659 0.438422 Li\n0.770395 0.913554 0.063271 Li\n0.000263 0.999360 0.495249 Li\n0.001744 0.562705 0.750407 V\n0.994156 0.433893 0.244890 V\n0.560870 0.009332 0.256032 V\n0.439042 0.992922 0.745062 V\n0.564297 0.434597 0.749387 V\n0.437621 0.562444 0.251447 V\n0.689194 0.228893 0.155559 P\n0.691330 0.086612 0.660091 P\n0.224748 0.692413 0.654769 P\n0.332944 0.330505 0.870039 P\n0.326585 0.337243 0.371993 P\n0.091550 0.681705 0.160856 P\n0.911333 0.771478 0.341687 P\n0.231547 0.085985 0.156654 P\n0.769810 0.911655 0.844481 P\n0.087916 0.225924 0.657532 P\n0.910332 0.313923 0.840819 P\n0.670384 0.663831 0.628693 P\n0.663304 0.673978 0.128787 P\n0.776693 0.305441 0.344085 P\n0.309387 0.912097 0.340161 P\n0.313355 0.770423 0.841746 P\n0.793903 0.212106 0.431576 O\n0.655961 0.258505 0.664752 O\n0.760312 0.987656 0.936835 O\n0.659211 0.085289 0.163626 O\n0.527929 0.382837 0.178097 O\n0.476478 0.336732 0.822433 O\n0.382460 0.534353 0.671079 O\n0.231927 0.761128 0.929097 O\n0.259484 0.655951 0.164549 O\n0.479863 0.187562 0.326409 O\n0.531812 0.086140 0.672718 O\n0.330125 0.482171 0.326272 O\n0.324198 0.341081 0.975602 O\n0.331062 0.327980 0.477664 O\n0.181569 0.483963 0.826443 O\n0.382889 0.094505 0.178661 O\n0.333195 0.181545 0.829710 O\n0.084088 0.657337 0.663499 O\n0.001177 0.793533 0.250610 O\n0.984268 0.781254 0.432465 O\n0.000638 0.756489 0.071409 O\n0.097331 0.521416 0.178740 O\n0.181065 0.329459 0.331895 O\n0.917096 0.741974 0.837383 O\n0.091121 0.381884 0.674790 O\n0.259063 0.086135 0.669603 O\n0.790744 0.006113 0.756559 O\n0.787054 0.993988 0.576587 O\n0.211260 0.004798 0.423268 O\n0.739938 0.912213 0.331812 O\n0.911595 0.615416 0.326493 O\n0.087838 0.256570 0.167442 O\n0.817902 0.671065 0.670347 O\n0.905225 0.475311 0.820836 O\n0.005756 0.234446 0.925972 O\n0.017272 0.222775 0.564729 O\n0.992816 0.208230 0.745664 O\n0.916292 0.341883 0.336420 O\n0.665791 0.821227 0.169716 O\n0.618332 0.903674 0.821006 O\n0.816078 0.523385 0.175417 O\n0.673168 0.666980 0.023346 O\n0.672334 0.672658 0.523200 O\n0.669390 0.518144 0.673656 O\n0.467414 0.914336 0.328189 O\n0.519035 0.813411 0.673981 O\n0.740042 0.344361 0.835080 O\n0.795359 0.205323 0.249277 O\n0.764935 0.235231 0.065977 O\n0.618532 0.464440 0.329771 O\n0.522720 0.663970 0.176591 O\n0.474089 0.617111 0.822725 O\n0.340645 0.914404 0.838830 O\n0.240518 0.009614 0.064642 O\n0.209511 0.991501 0.243739 O\n0.345282 0.740019 0.335524 O\n0.208292 0.785461 0.567451 O\n0.206123 0.794885 0.749079 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.538069626450582,
"density_atomic": 0.07422897544131314,
"volume": 1158.5772198619832,
"volume_molar": 8.112924534114338,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.3602792400001,
"energy_per_atom": -7.632096270232559,
"energy_above_hull": null,
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"energy_uncorrected": -606.31427924,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.030000Z",
"spacegroup": 1
},
{
"id": "mp-998713",
"created_at": "2022-09-04T14:40:08.546028Z",
"structure_string": "Tl2 In2 Cl6\n1.0\n7.689756 0.000000 0.000000\n3.779451 6.770176 0.000000\n3.752039 2.142422 6.768042\nTl In Cl\n2 2 6\ndirect\n0.037895 0.052266 0.880358 Tl\n0.540314 0.556799 0.371298 Tl\n0.243156 0.245914 0.256367 In\n0.735662 0.735091 0.775845 In\n0.499993 0.957341 0.017121 Cl\n0.957606 0.488160 0.566603 Cl\n0.505821 0.502872 0.018643 Cl\n0.965622 0.955879 0.576183 Cl\n0.486645 0.953755 0.570458 Cl\n0.957281 0.501926 0.017122 Cl\n",
"nsites": 10,
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"elements": [
"Tl",
"In",
"Cl"
],
"chemical_system": "Cl-In-Tl",
"density": 4.011110588225817,
"density_atomic": 0.02838078713471379,
"volume": 352.35104482949873,
"volume_molar": 21.219075888963115,
"formula_full": "Tl2 In2 Cl6",
"formula_reduced": "TlInCl3",
"formula_anonymous": "ABC3",
"energy": -35.09481564,
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"total_magnetization": 2.28e-05,
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"updated_at": "2021-11-28T01:34:48.985000Z",
"spacegroup": 1
},
{
"id": "mp-1175929",
"created_at": "2022-09-04T14:40:08.894927Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.874860 0.000000 0.000000\n-0.331645 5.899664 0.000000\n-0.095660 -0.108681 8.139879\nLi Mn Co O\n9 2 5 16\ndirect\n0.503592 0.995289 0.996672 Li\n0.253250 0.751347 0.743507 Li\n0.748032 0.749263 0.254896 Li\n0.503912 0.504593 0.993976 Li\n0.993338 0.506621 0.504001 Li\n0.746612 0.248944 0.256691 Li\n0.251005 0.249453 0.743625 Li\n0.994625 0.994047 0.506027 Li\n0.750112 0.748672 0.744580 Li\n0.995452 0.002328 0.998674 Mn\n0.995319 0.505876 0.999371 Mn\n0.505206 0.496873 0.500225 Co\n0.251008 0.252591 0.252602 Co\n0.746879 0.250289 0.749548 Co\n0.507844 0.991293 0.502583 Co\n0.251912 0.750051 0.251219 Co\n0.222083 0.264644 0.012066 O\n0.975400 0.025402 0.762494 O\n0.485919 0.986726 0.256316 O\n0.246117 0.734445 0.005263 O\n0.728887 0.737784 0.499703 O\n0.485077 0.488692 0.262090 O\n0.989804 0.483681 0.763492 O\n0.744489 0.229702 0.514964 O\n0.779821 0.739690 0.001095 O\n0.527772 0.471505 0.734498 O\n0.010929 0.515314 0.239394 O\n0.750169 0.271611 0.989799 O\n0.269484 0.257238 0.487563 O\n0.013615 0.015114 0.240289 O\n0.513067 0.016977 0.741992 O\n0.259272 0.763948 0.490782 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.255450329810662,
"density_atomic": 0.11342459292931849,
"volume": 282.1257645591999,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.4462023,
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"updated_at": "2021-11-28T01:34:48.083000Z",
"spacegroup": 1
},
{
"id": "mp-1100247",
"created_at": "2022-09-04T14:40:08.751837Z",
"structure_string": "K20 Na12 Ta20 Nb12 O80\n1.0\n-0.005441 -0.018900 11.459687\n11.456509 -0.027884 -0.005735\n-5.763755 15.877305 -5.752392\nK Na Ta Nb O\n20 12 20 12 80\ndirect\n0.306568 0.056842 0.120218 K\n0.310394 0.557882 0.120581 K\n0.809209 0.059082 0.122360 K\n0.807724 0.559160 0.121061 K\n0.815230 0.572949 0.627631 K\n0.189537 0.941949 0.380047 K\n0.186405 0.925563 0.874727 K\n0.692046 0.443291 0.381924 K\n0.682239 0.422750 0.877704 K\n0.687337 0.938106 0.378761 K\n0.689103 0.924492 0.880797 K\n0.061276 0.310739 0.121954 K\n0.059035 0.810724 0.120872 K\n0.559398 0.313639 0.122373 K\n0.558117 0.809398 0.122511 K\n0.439524 0.187149 0.381342 K\n0.442669 0.689181 0.381277 K\n0.442253 0.705051 0.889753 K\n0.940218 0.690358 0.382006 K\n0.934781 0.693030 0.873017 K\n0.298854 0.076181 0.606672 Na\n0.301338 0.567342 0.601257 Na\n0.802338 0.066763 0.602268 Na\n0.195780 0.433463 0.383270 Na\n0.194660 0.427351 0.892261 Na\n0.049072 0.283819 0.606040 Na\n0.058113 0.798687 0.612738 Na\n0.552843 0.291859 0.609232 Na\n0.552048 0.787592 0.608420 Na\n0.441189 0.209621 0.895186 Na\n0.942023 0.193467 0.381707 Na\n0.946026 0.209475 0.898048 Na\n0.996986 0.998750 0.998658 Ta\n0.001278 0.000410 0.501689 Ta\n0.997429 0.497402 0.997624 Ta\n0.005542 0.503288 0.505919 Ta\n0.498902 0.000734 0.000920 Ta\n0.502153 0.001882 0.504222 Ta\n0.496635 0.499211 0.998089 Ta\n0.502651 0.499734 0.502725 Ta\n0.247124 0.246402 0.998307 Ta\n0.251570 0.254688 0.503635 Ta\n0.246254 0.746092 0.997554 Ta\n0.253799 0.752464 0.502870 Ta\n0.747849 0.246927 0.000270 Ta\n0.753894 0.251704 0.502312 Ta\n0.748722 0.746465 0.000050 Ta\n0.753571 0.754580 0.505249 Ta\n0.120188 0.118007 0.252430 Ta\n0.131113 0.616183 0.251032 Ta\n0.623954 0.112193 0.251925 Ta\n0.879527 0.388944 0.254100 Ta\n0.087504 0.088567 0.747015 Nb\n0.145762 0.562806 0.748872 Nb\n0.586055 0.075470 0.747540 Nb\n0.622729 0.618162 0.251671 Nb\n0.588763 0.577790 0.745708 Nb\n0.379230 0.379492 0.251523 Nb\n0.351237 0.427046 0.747271 Nb\n0.366680 0.877923 0.250397 Nb\n0.376344 0.928245 0.746798 Nb\n0.864096 0.388625 0.747957 Nb\n0.875935 0.877754 0.251282 Nb\n0.870757 0.933574 0.748911 Nb\n0.125822 0.128747 0.502922 O\n0.117133 0.120496 0.991516 O\n0.129870 0.628224 0.503733 O\n0.118309 0.617075 0.989701 O\n0.627773 0.126838 0.504163 O\n0.619713 0.122302 0.995716 O\n0.627790 0.628893 0.505703 O\n0.620737 0.620232 0.995617 O\n0.122026 0.372080 0.997476 O\n0.130765 0.381253 0.509235 O\n0.118800 0.871411 0.993965 O\n0.136196 0.883921 0.517407 O\n0.618718 0.368198 0.995084 O\n0.632603 0.378565 0.512461 O\n0.622975 0.874810 0.000122 O\n0.632510 0.884730 0.515402 O\n0.375889 0.129375 0.504632 O\n0.369805 0.119606 0.988814 O\n0.374560 0.624387 0.500438 O\n0.367435 0.618745 0.993243 O\n0.874837 0.123571 0.494934 O\n0.869786 0.121992 0.994294 O\n0.882527 0.629208 0.506717 O\n0.870686 0.617615 0.992554 O\n0.368290 0.369559 0.992100 O\n0.379001 0.380870 0.510283 O\n0.372531 0.876431 0.998844 O\n0.381539 0.881030 0.511960 O\n0.871921 0.369882 0.998724 O\n0.883805 0.378517 0.509332 O\n0.872377 0.870997 0.995933 O\n0.881340 0.882238 0.512117 O\n0.059472 0.067521 0.124366 O\n0.056767 0.088735 0.633965 O\n0.063457 0.567802 0.126131 O\n0.084387 0.579827 0.636717 O\n0.559427 0.068982 0.124983 O\n0.560991 0.089220 0.638328 O\n0.558025 0.562558 0.120784 O\n0.564425 0.577618 0.633030 O\n0.440005 0.429830 0.380434 O\n0.430489 0.435007 0.863970 O\n0.438393 0.934293 0.381664 O\n0.438272 0.926246 0.860645 O\n0.943142 0.430709 0.377711 O\n0.933664 0.413904 0.868840 O\n0.943902 0.928330 0.380872 O\n0.926483 0.935579 0.864580 O\n0.309502 0.302663 0.120049 O\n0.315018 0.309439 0.633030 O\n0.305007 0.805250 0.120615 O\n0.337724 0.801878 0.637749 O\n0.812496 0.307432 0.126386 O\n0.828772 0.290013 0.628925 O\n0.811500 0.804844 0.121432 O\n0.824828 0.813589 0.635984 O\n0.186653 0.201192 0.377860 O\n0.174880 0.188155 0.863312 O\n0.187906 0.697660 0.377833 O\n0.193093 0.685176 0.862452 O\n0.685949 0.197179 0.375860 O\n0.675765 0.176193 0.864584 O\n0.691094 0.698058 0.382236 O\n0.673348 0.675427 0.864213 O\n0.495134 0.008881 0.250654 O\n0.412334 0.101679 0.748829 O\n0.501294 0.498503 0.251663 O\n0.414587 0.584410 0.737258 O\n0.993770 0.017062 0.254619 O\n0.914702 0.103394 0.749113 O\n0.000091 0.505701 0.252955 O\n0.979734 0.511577 0.749221 O\n0.250984 0.506291 0.253205 O\n0.176075 0.390310 0.747939 O\n0.248306 0.013716 0.251717 O\n0.202016 0.957385 0.736923 O\n0.751053 0.493537 0.252653 O\n0.702077 0.442875 0.737619 O\n0.752769 0.011128 0.252793 O\n0.682589 0.932975 0.735620 O\n",
"nsites": 144,
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"formula_full": "K20 Na12 Ta20 Nb12 O80",
"formula_reduced": "K5Na3Ta5Nb3O20",
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"energy": -1171.8434806,
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"updated_at": "2021-11-28T01:34:46.821000Z",
"spacegroup": 1
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{
"id": "mp-1250351",
"created_at": "2022-09-04T14:40:08.787151Z",
"structure_string": "Mg4 Si8\n1.0\n12.089956 -0.123382 4.597343\n0.576489 3.230993 1.228527\n-0.093862 -0.091379 5.142812\nMg Si\n4 8\ndirect\n0.940002 0.212765 0.044467 Mg\n0.187030 0.977690 0.002379 Mg\n0.375358 0.469049 0.644301 Mg\n0.561650 0.946641 0.310373 Mg\n0.036333 0.403365 0.444894 Si\n0.871499 0.980023 0.638051 Si\n0.729237 0.453797 0.944818 Si\n0.315196 0.221750 0.260681 Si\n0.764856 0.709011 0.410230 Si\n0.157864 0.721407 0.571572 Si\n0.455122 0.712487 0.997676 Si\n0.605754 0.191967 0.730629 Si\n",
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{
"id": "mp-1278326",
"created_at": "2022-09-04T14:40:08.857875Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n5.187851 -0.203077 -0.001141\n-0.538348 -7.226198 2.922373\n-2.086446 -4.749446 -5.843255\nLi Ti V O\n8 4 4 16\ndirect\n0.309955 0.376145 0.436478 Li\n0.558144 0.875979 0.188563 Li\n0.060584 0.877559 0.687241 Li\n0.814527 0.373004 0.938918 Li\n0.877908 0.248667 0.626742 Li\n0.126325 0.749296 0.375969 Li\n0.623689 0.751994 0.873541 Li\n0.375744 0.248692 0.123097 Li\n0.683385 0.626850 0.566128 Ti\n0.943655 0.118621 0.312196 Ti\n0.438604 0.124887 0.811889 Ti\n0.186027 0.627925 0.058775 Ti\n0.500008 0.003573 0.499460 V\n0.749100 0.498731 0.252004 V\n0.249654 0.501421 0.749220 V\n0.995928 0.997275 0.002221 V\n0.395985 0.743384 0.619195 O\n0.652322 0.248259 0.366409 O\n0.150530 0.238916 0.870290 O\n0.892633 0.733161 0.125254 O\n0.972030 0.509664 0.497996 O\n0.233005 0.007809 0.253318 O\n0.729638 0.007559 0.754263 O\n0.484085 0.508985 0.010682 O\n0.559979 0.375802 0.689172 O\n0.811705 0.878062 0.437688 O\n0.308590 0.875757 0.937274 O\n0.055871 0.376352 0.188280 O\n0.441894 0.623292 0.311580 O\n0.689751 0.122960 0.062921 O\n0.189983 0.124490 0.561316 O\n0.938761 0.624932 0.811919 O\n",
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