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{
"id": "mp-707219",
"created_at": "2022-09-04T14:44:24.590796Z",
"structure_string": "K4 Zr4 Zn2 H24 O12 F24\n1.0\n10.118173 0.000000 0.000000\n0.000000 6.727874 0.000000\n0.000000 5.373058 11.979234\nK Zr Zn H O F\n4 4 2 24 12 24\ndirect\n0.283806 0.605250 0.916144 K\n0.783806 0.394750 0.583856 K\n0.716194 0.394750 0.083856 K\n0.216194 0.605250 0.416144 K\n0.015224 0.813477 0.648690 Zr\n0.515224 0.186523 0.851310 Zr\n0.984776 0.186523 0.351310 Zr\n0.484776 0.813477 0.148690 Zr\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.431445 0.588805 0.610198 H\n0.931445 0.411195 0.889802 H\n0.568555 0.411195 0.389802 H\n0.068555 0.588805 0.110198 H\n0.314198 0.739011 0.617619 H\n0.814198 0.260989 0.882381 H\n0.685802 0.260989 0.382381 H\n0.185802 0.739011 0.117619 H\n0.068447 0.133327 0.778073 H\n0.568447 0.866673 0.721927 H\n0.931553 0.866673 0.221927 H\n0.431553 0.133327 0.278073 H\n0.192273 0.198912 0.833601 H\n0.692273 0.801088 0.666399 H\n0.807727 0.801088 0.166399 H\n0.307727 0.198912 0.333601 H\n0.303969 0.079678 0.609982 H\n0.803969 0.920322 0.890018 H\n0.696031 0.920322 0.390018 H\n0.196031 0.079678 0.109982 H\n0.426375 0.226412 0.612758 H\n0.926375 0.773588 0.887242 H\n0.573625 0.773588 0.387242 H\n0.073625 0.226412 0.112758 H\n0.379657 0.720866 0.565575 O\n0.879657 0.279134 0.934425 O\n0.620343 0.279134 0.434425 O\n0.120343 0.720866 0.065575 O\n0.113015 0.103797 0.849203 O\n0.613015 0.896203 0.650797 O\n0.886985 0.896203 0.150797 O\n0.386985 0.103797 0.349203 O\n0.373297 0.178831 0.563362 O\n0.873297 0.821169 0.936638 O\n0.626703 0.821169 0.436638 O\n0.126703 0.178831 0.063362 O\n0.466329 0.922306 0.819116 F\n0.966329 0.077694 0.680884 F\n0.533671 0.077694 0.180884 F\n0.033671 0.922306 0.319116 F\n0.025616 0.639244 0.824987 F\n0.525616 0.360756 0.675013 F\n0.974384 0.360756 0.175013 F\n0.474384 0.639244 0.324987 F\n0.068975 0.574852 0.601717 F\n0.568975 0.425148 0.898283 F\n0.931025 0.425148 0.398283 F\n0.431025 0.574852 0.101717 F\n0.113288 0.043474 0.496205 F\n0.613288 0.956526 0.003795 F\n0.886712 0.956526 0.503795 F\n0.386712 0.043474 0.996205 F\n0.334715 0.341334 0.805902 F\n0.834715 0.658666 0.694098 F\n0.665285 0.658666 0.194098 F\n0.165285 0.341334 0.305902 F\n0.214306 0.840653 0.687536 F\n0.714306 0.159347 0.812464 F\n0.785694 0.159347 0.312464 F\n0.285694 0.840653 0.187536 F\n",
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"F"
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"formula_full": "K4 Zr4 Zn2 H24 O12 F24",
"formula_reduced": "K2Zr2ZnH12(OF2)6",
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"energy": -396.6069845,
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"updated_at": "2021-11-28T01:36:25.794000Z",
"spacegroup": 14
},
{
"id": "mp-1199471",
"created_at": "2022-09-04T14:44:26.756550Z",
"structure_string": "Ba2 Na2 Al2 Mo12 H52 O68\n1.0\n5.779407 12.005414 0.000000\n-5.779407 12.005414 0.000000\n0.000000 1.121566 11.266064\nBa Na Al Mo H O\n2 2 2 12 52 68\ndirect\n0.345200 0.654800 0.250000 Ba\n0.654800 0.345200 0.750000 Ba\n0.957518 0.042482 0.250000 Na\n0.042482 0.957518 0.750000 Na\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.966208 0.671607 0.220371 Mo\n0.328393 0.033792 0.279629 Mo\n0.033792 0.328393 0.779629 Mo\n0.671607 0.966208 0.720371 Mo\n0.832035 0.525281 0.248944 Mo\n0.474719 0.167965 0.251056 Mo\n0.167965 0.474719 0.751056 Mo\n0.525281 0.832035 0.748944 Mo\n0.865384 0.351008 0.029672 Mo\n0.648992 0.134616 0.470328 Mo\n0.134616 0.648992 0.970328 Mo\n0.351008 0.865384 0.529672 Mo\n0.809580 0.566857 0.873604 H\n0.433143 0.190420 0.626396 H\n0.190420 0.433143 0.126396 H\n0.566857 0.809580 0.373604 H\n0.221556 0.288815 0.930004 H\n0.711185 0.778444 0.569996 H\n0.778444 0.711185 0.069996 H\n0.288815 0.221556 0.430004 H\n0.928083 0.692569 0.849288 H\n0.307431 0.071917 0.650712 H\n0.071917 0.307431 0.150712 H\n0.692569 0.928083 0.349288 H\n0.214097 0.932254 0.152383 H\n0.067746 0.785903 0.347617 H\n0.785903 0.067746 0.847617 H\n0.932254 0.214097 0.652383 H\n0.148859 0.931725 0.045670 H\n0.068275 0.851141 0.454330 H\n0.851141 0.068275 0.954330 H\n0.931725 0.148859 0.545670 H\n0.566023 0.339691 0.194391 H\n0.660309 0.433977 0.305609 H\n0.433977 0.660309 0.805609 H\n0.339691 0.566023 0.694391 H\n0.509693 0.395920 0.069595 H\n0.604080 0.490307 0.430405 H\n0.490307 0.604080 0.930405 H\n0.395920 0.509693 0.569595 H\n0.253680 0.521020 0.459665 H\n0.478980 0.746320 0.040335 H\n0.746320 0.478980 0.540335 H\n0.521020 0.253680 0.959665 H\n0.391890 0.406973 0.413830 H\n0.593027 0.608110 0.086170 H\n0.608110 0.593027 0.586170 H\n0.406973 0.391890 0.913830 H\n0.775072 0.043511 0.127673 H\n0.956489 0.224928 0.372327 H\n0.224928 0.956489 0.872327 H\n0.043511 0.775072 0.627673 H\n0.907870 0.915634 0.088792 H\n0.084366 0.092130 0.411208 H\n0.092130 0.084366 0.911208 H\n0.915634 0.907870 0.588792 H\n0.581710 0.891556 0.099453 H\n0.108444 0.418290 0.400547 H\n0.418290 0.108444 0.900547 H\n0.891556 0.581710 0.599453 H\n0.607980 0.870537 0.962236 H\n0.129463 0.392020 0.537764 H\n0.392020 0.129463 0.037764 H\n0.870537 0.607980 0.462236 H\n0.890123 0.490458 0.909510 O\n0.509542 0.109877 0.590490 O\n0.109877 0.509542 0.090490 O\n0.490458 0.890123 0.409510 O\n0.135526 0.367511 0.899873 O\n0.632489 0.864474 0.600127 O\n0.864474 0.632489 0.100127 O\n0.367511 0.135526 0.399873 O\n0.005895 0.613277 0.886491 O\n0.386723 0.994105 0.613509 O\n0.994105 0.386723 0.113509 O\n0.613277 0.005895 0.386491 O\n0.980548 0.754337 0.075008 O\n0.245663 0.019452 0.424992 O\n0.019452 0.245663 0.924992 O\n0.754337 0.980548 0.575008 O\n0.822245 0.808694 0.277664 O\n0.191306 0.177755 0.222336 O\n0.177755 0.191306 0.722336 O\n0.808694 0.822245 0.777664 O\n0.087576 0.646662 0.298705 O\n0.353338 0.912424 0.201295 O\n0.912424 0.353338 0.701295 O\n0.646662 0.087576 0.798705 O\n0.961258 0.538463 0.305214 O\n0.461537 0.038742 0.194786 O\n0.038742 0.461537 0.694786 O\n0.538463 0.961258 0.805214 O\n0.693372 0.666717 0.305407 O\n0.333283 0.306628 0.194593 O\n0.306628 0.333283 0.694593 O\n0.666717 0.693372 0.805407 O\n0.866716 0.400573 0.349063 O\n0.599427 0.133284 0.150937 O\n0.133284 0.599427 0.650937 O\n0.400573 0.866716 0.849063 O\n0.752387 0.503809 0.126347 O\n0.496191 0.247613 0.373653 O\n0.247613 0.496191 0.873653 O\n0.503809 0.752387 0.626347 O\n0.895921 0.232056 0.133170 O\n0.767944 0.104079 0.366830 O\n0.104079 0.767944 0.866830 O\n0.232056 0.895921 0.633170 O\n0.751463 0.377095 0.939005 O\n0.622905 0.248537 0.560995 O\n0.248537 0.622905 0.060995 O\n0.377095 0.751463 0.439005 O\n0.160691 0.908776 0.132378 O\n0.091224 0.839309 0.367622 O\n0.839309 0.091224 0.867622 O\n0.908776 0.160691 0.632378 O\n0.522104 0.418578 0.145262 O\n0.581422 0.477896 0.354738 O\n0.477896 0.581422 0.854738 O\n0.418578 0.522104 0.645262 O\n0.337642 0.498354 0.435918 O\n0.501646 0.662358 0.064082 O\n0.662358 0.501646 0.564082 O\n0.498354 0.337642 0.935918 O\n0.863659 0.007684 0.100681 O\n0.992316 0.136341 0.399319 O\n0.136341 0.992316 0.899319 O\n0.007684 0.863659 0.600681 O\n0.631523 0.824792 0.040340 O\n0.175208 0.368477 0.459660 O\n0.368477 0.175208 0.959660 O\n0.824792 0.631523 0.540340 O\n",
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"elements": [
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"Al",
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],
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"density": 2.8319600536603904,
"density_atomic": 0.08827067670746261,
"volume": 1563.3730831966438,
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"formula_full": "Ba2 Na2 Al2 Mo12 H52 O68",
"formula_reduced": "BaNaAlMo6(H13O17)2",
"formula_anonymous": "ABCD6E26F34",
"energy": -889.9361129,
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"spacegroup": 15
},
{
"id": "mp-759615",
"created_at": "2022-09-04T14:44:28.317035Z",
"structure_string": "Na8 Li4 Ca4 V4 P8 O36\n1.0\n6.907395 0.000000 0.000000\n0.000000 10.586776 0.000000\n0.000000 0.000000 10.646148\nNa Li Ca V P O\n8 4 4 4 8 36\ndirect\n0.491574 0.144959 0.729222 Na\n0.007690 0.154035 0.740977 Na\n0.507690 0.654035 0.759023 Na\n0.991574 0.644959 0.770778 Na\n0.007690 0.345965 0.240977 Na\n0.491574 0.355041 0.229222 Na\n0.507690 0.845965 0.259023 Na\n0.991574 0.855041 0.270778 Na\n0.967180 0.997602 0.531579 Li\n0.467180 0.497602 0.968421 Li\n0.967180 0.502398 0.031579 Li\n0.467180 0.002398 0.468421 Li\n0.751160 0.439215 0.568969 Ca\n0.251160 0.939215 0.931031 Ca\n0.751160 0.060785 0.068969 Ca\n0.251160 0.560785 0.431031 Ca\n0.743779 0.792320 0.531928 V\n0.243779 0.292320 0.968072 V\n0.743779 0.707680 0.031928 V\n0.243779 0.207680 0.468072 V\n0.247391 0.855836 0.592973 P\n0.253150 0.416299 0.683610 P\n0.753150 0.916299 0.816390 P\n0.747391 0.355836 0.907027 P\n0.247391 0.644164 0.092973 P\n0.253150 0.083701 0.183610 P\n0.753150 0.583701 0.316390 P\n0.747391 0.144164 0.407027 P\n0.429704 0.816613 0.512853 O\n0.064803 0.812957 0.516612 O\n0.243360 0.005197 0.595204 O\n0.751441 0.647614 0.616657 O\n0.429859 0.484054 0.626747 O\n0.071624 0.483330 0.632529 O\n0.249745 0.274321 0.647218 O\n0.762334 0.929712 0.669290 O\n0.252550 0.800452 0.726534 O\n0.752550 0.300452 0.773466 O\n0.262334 0.429712 0.830710 O\n0.749745 0.774321 0.852782 O\n0.571624 0.983330 0.867471 O\n0.929859 0.984054 0.873253 O\n0.251441 0.147614 0.883343 O\n0.743360 0.505197 0.904796 O\n0.929704 0.316613 0.987147 O\n0.564803 0.312957 0.983388 O\n0.429704 0.683387 0.012853 O\n0.064803 0.687043 0.016612 O\n0.243360 0.494803 0.095204 O\n0.751441 0.852386 0.116657 O\n0.429859 0.015946 0.126747 O\n0.071624 0.016670 0.132529 O\n0.249745 0.225679 0.147218 O\n0.762334 0.570288 0.169290 O\n0.252550 0.699548 0.226534 O\n0.752550 0.199548 0.273466 O\n0.262334 0.070288 0.330710 O\n0.749745 0.725679 0.352782 O\n0.929859 0.515946 0.373253 O\n0.571624 0.516670 0.367471 O\n0.251441 0.352386 0.383343 O\n0.743360 0.994803 0.404796 O\n0.929704 0.183387 0.487147 O\n0.564803 0.187043 0.483388 O\n",
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"volume": 778.5213290587582,
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"formula_full": "Na8 Li4 Ca4 V4 P8 O36",
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"updated_at": "2021-11-28T01:36:43.200000Z",
"spacegroup": 33
},
{
"id": "mp-752825",
"created_at": "2022-09-04T14:45:36.218876Z",
"structure_string": "Li6 Mn2 V2 P4 O16 F4\n1.0\n-0.687021 5.392654 -0.006117\n-10.552667 -0.095520 0.327486\n2.417997 2.505506 6.580874\nLi Mn V P O F\n6 2 2 4 16 4\ndirect\n0.597976 0.868159 0.845217 Li\n0.598016 0.368170 0.845248 Li\n0.043431 0.254313 0.486607 Li\n0.043380 0.754319 0.486619 Li\n0.416393 0.122676 0.139263 Li\n0.416420 0.622694 0.139293 Li\n0.991326 0.505664 0.502192 Mn\n0.991044 0.005415 0.502236 Mn\n0.999682 0.000074 0.000903 V\n0.999678 0.500049 0.000870 V\n0.354393 0.672683 0.763225 P\n0.354381 0.172700 0.763215 P\n0.641718 0.328117 0.240034 P\n0.641689 0.828130 0.240025 P\n0.241276 0.821136 0.923243 O\n0.241311 0.321151 0.923273 O\n0.209794 0.643194 0.612333 O\n0.209814 0.143172 0.612288 O\n0.648387 0.670166 0.666819 O\n0.648417 0.170171 0.666906 O\n0.670008 0.429814 0.119655 O\n0.669974 0.929813 0.119655 O\n0.326556 0.569320 0.880094 O\n0.326552 0.069315 0.880086 O\n0.346556 0.330971 0.337867 O\n0.346540 0.830976 0.337945 O\n0.789214 0.358819 0.388935 O\n0.789179 0.858810 0.388900 O\n0.755586 0.179146 0.080712 O\n0.755604 0.679174 0.080758 O\n0.089685 0.578283 0.255794 F\n0.089666 0.078238 0.255790 F\n0.917125 0.424171 0.742878 F\n0.917112 0.924120 0.742873 F\n",
"nsites": 34,
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"elements": [
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"density": 3.100084998392191,
"density_atomic": 0.08949178397191242,
"volume": 379.9231447958521,
"volume_molar": 6.72926663512495,
"formula_full": "Li6 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li3MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E3F8",
"energy": -250.20997919,
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"updated_at": "2021-11-28T01:37:11.241000Z",
"spacegroup": 1
},
{
"id": "mp-1193213",
"created_at": "2022-09-04T14:45:28.949076Z",
"structure_string": "Cs4 Hg4 H4 I8 Br4 O2\n1.0\n7.829128 0.000000 0.000000\n0.000000 14.024511 0.000000\n-0.481249 0.000000 9.131169\nCs Hg H I Br O\n4 4 4 8 4 2\ndirect\n0.360931 0.198561 0.683403 Cs\n0.360931 0.801439 0.183403 Cs\n0.911235 0.324142 0.054855 Cs\n0.911235 0.675858 0.554855 Cs\n0.811668 0.070970 0.408952 Hg\n0.811668 0.929030 0.908952 Hg\n0.817464 0.355837 0.547925 Hg\n0.817464 0.644163 0.047925 Hg\n0.375084 0.372896 0.011385 H\n0.375084 0.627104 0.511385 H\n0.385274 0.278979 0.100065 H\n0.385274 0.721021 0.600065 H\n0.581523 0.956672 0.531820 I\n0.581523 0.043328 0.031820 I\n0.113118 0.095410 0.284129 I\n0.113118 0.904590 0.784129 I\n0.597511 0.459994 0.713250 I\n0.597511 0.540006 0.213250 I\n0.110868 0.420064 0.427220 I\n0.110868 0.579936 0.927220 I\n0.617516 0.244041 0.343591 Br\n0.617516 0.755959 0.843591 Br\n0.890546 0.189045 0.709130 Br\n0.890546 0.810955 0.209130 Br\n0.332592 0.307543 0.010775 O\n0.332592 0.692457 0.510775 O\n",
"nsites": 26,
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"elements": [
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"H",
"I",
"Br",
"O"
],
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"density": 4.479886901470064,
"density_atomic": 0.025932587161509018,
"volume": 1002.5995415756682,
"volume_molar": 23.222290635692868,
"formula_full": "Cs4 Hg4 H4 I8 Br4 O2",
"formula_reduced": "Cs2Hg2H2I4Br2O",
"formula_anonymous": "AB2C2D2E2F4",
"energy": -77.54859243,
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{
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}