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{
"id": "mp-559871",
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"structure_string": "Al6 F18\n1.0\n3.509956 -6.070984 0.000000\n3.509956 6.070984 0.000000\n0.000000 0.000000 7.235299\nAl F\n6 18\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.464057 0.994551 0.750000 F\n0.482235 0.517765 0.250000 F\n0.210541 0.420901 0.980005 F\n0.579099 0.789459 0.980005 F\n0.994551 0.464057 0.250000 F\n0.005449 0.535943 0.750000 F\n0.420901 0.210541 0.019995 F\n0.579099 0.789459 0.519995 F\n0.789459 0.579099 0.480005 F\n0.787797 0.212203 0.525579 F\n0.535943 0.005449 0.250000 F\n0.787797 0.212203 0.974421 F\n0.212203 0.787797 0.025579 F\n0.789459 0.579099 0.019995 F\n0.212203 0.787797 0.474421 F\n0.420901 0.210541 0.480005 F\n0.517765 0.482235 0.750000 F\n0.210541 0.420901 0.519995 F\n",
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{
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"structure_string": "Ba4 H40 Ru4 Cl20 O22\n1.0\n0.000000 -8.960962 0.000000\n-10.663430 -4.480481 0.000000\n-0.973455 -4.480481 -13.276699\nBa H Ru Cl O\n4 40 4 20 22\ndirect\n0.668799 0.788296 0.830561 Ba\n0.287656 0.711704 0.669439 Ba\n0.331201 0.211704 0.169439 Ba\n0.712344 0.288296 0.330561 Ba\n0.248111 0.957470 0.901782 H\n0.107363 0.542530 0.598218 H\n0.751889 0.042530 0.098218 H\n0.892637 0.457470 0.401782 H\n0.296625 0.903324 0.003149 H\n0.203098 0.596676 0.496851 H\n0.703375 0.096676 0.996851 H\n0.796902 0.403324 0.503149 H\n0.638391 0.785506 0.595992 H\n0.019889 0.714494 0.904008 H\n0.361609 0.214494 0.404008 H\n0.980111 0.285506 0.095992 H\n0.496711 0.906153 0.645211 H\n0.048075 0.593847 0.854789 H\n0.503289 0.093847 0.354789 H\n0.951925 0.406153 0.145211 H\n0.728456 0.067236 0.791603 H\n0.587295 0.432764 0.708397 H\n0.271544 0.932764 0.208397 H\n0.412705 0.567236 0.291603 H\n0.557691 0.087500 0.877893 H\n0.523083 0.412500 0.622107 H\n0.442309 0.912500 0.122107 H\n0.476917 0.587500 0.377893 H\n0.321939 0.680220 0.910946 H\n0.913106 0.819780 0.589054 H\n0.678060 0.319780 0.089054 H\n0.086894 0.180220 0.410946 H\n0.476029 0.566623 0.861920 H\n0.904571 0.933377 0.638080 H\n0.523971 0.433377 0.138080 H\n0.095429 0.066623 0.361920 H\n0.681209 0.893446 0.036046 H\n0.610701 0.606554 0.463954 H\n0.318791 0.106554 0.963954 H\n0.389299 0.393446 0.536046 H\n0.696498 0.753948 0.075491 H\n0.525936 0.746052 0.424509 H\n0.303502 0.246052 0.924509 H\n0.474064 0.253948 0.575491 H\n0.908064 0.366778 0.839546 Ru\n0.114387 0.133222 0.660454 Ru\n0.091936 0.633222 0.160454 Ru\n0.885613 0.866778 0.339546 Ru\n0.942987 0.214036 0.978883 Cl\n0.135907 0.285964 0.521117 Cl\n0.057013 0.785964 0.021117 Cl\n0.864093 0.714036 0.478883 Cl\n0.858904 0.533414 0.710720 Cl\n0.103037 0.966586 0.789280 Cl\n0.141096 0.466586 0.289280 Cl\n0.896963 0.033414 0.210720 Cl\n0.770413 0.517945 0.959740 Cl\n0.248098 0.982055 0.540260 Cl\n0.229587 0.482055 0.040260 Cl\n0.751902 0.017945 0.459740 Cl\n0.637096 0.356823 0.861643 Cl\n0.855563 0.143177 0.638357 Cl\n0.362904 0.643177 0.138357 Cl\n0.144437 0.856823 0.361643 Cl\n0.165929 0.394627 0.826648 Cl\n0.387205 0.105373 0.673352 Cl\n0.834071 0.605373 0.173352 Cl\n0.612795 0.894627 0.326648 Cl\n0.011285 0.250000 0.750000 O\n0.988715 0.750000 0.250000 O\n0.336062 0.940717 0.935648 O\n0.212427 0.559283 0.564352 O\n0.663938 0.059283 0.064352 O\n0.787573 0.440717 0.435648 O\n0.545132 0.813623 0.657429 O\n0.016183 0.686377 0.842571 O\n0.454868 0.186377 0.342571 O\n0.983817 0.313623 0.157429 O\n0.666011 0.022901 0.846239 O\n0.535151 0.477099 0.653761 O\n0.333989 0.977099 0.153761 O\n0.464849 0.522901 0.346239 O\n0.415578 0.657449 0.849569 O\n0.922596 0.842551 0.650431 O\n0.584422 0.342551 0.150431 O\n0.077404 0.157449 0.349569 O\n0.637172 0.827330 0.035636 O\n0.500138 0.672670 0.464364 O\n0.362828 0.172670 0.964364 O\n0.499862 0.327330 0.535636 O\n",
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"elements": [
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],
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"density": 2.689733156752694,
"density_atomic": 0.07094157759645128,
"volume": 1268.649543036129,
"volume_molar": 8.488873470303608,
"formula_full": "Ba4 H40 Ru4 Cl20 O22",
"formula_reduced": "Ba2H20Ru2Cl10O11",
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"updated_at": "2021-11-28T01:37:24.308000Z",
"spacegroup": 15
},
{
"id": "mp-1181888",
"created_at": "2022-09-04T14:46:06.734650Z",
"structure_string": "Cr1 H12 I1 N4 Cl2\n1.0\n4.879687 4.401618 -1.733361\n-4.879687 4.401618 1.733361\n0.063913 0.000000 6.695328\nCr H I N Cl\n1 12 1 4 2\ndirect\n0.000000 0.000000 0.500000 Cr\n0.129609 0.394404 0.382529 H\n0.605596 0.870391 0.382529 H\n0.870391 0.605596 0.617471 H\n0.394404 0.129609 0.617471 H\n0.920883 0.343858 0.213902 H\n0.656142 0.079117 0.213902 H\n0.079117 0.656142 0.786098 H\n0.343858 0.920883 0.786098 H\n0.140662 0.281397 0.195217 H\n0.718603 0.859338 0.195217 H\n0.859338 0.718603 0.804783 H\n0.281397 0.140662 0.804783 H\n0.500000 0.500000 0.000000 I\n0.054389 0.286014 0.300536 N\n0.713986 0.945611 0.300536 N\n0.945611 0.713986 0.699464 N\n0.286014 0.054389 0.699464 N\n0.845212 0.154788 0.684318 Cl\n0.154788 0.845212 0.315682 Cl\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cl-Cr-H-I-N",
"density": 1.829373733981321,
"density_atomic": 0.06930326117189792,
"volume": 288.5867080683627,
"volume_molar": 8.689548887263541,
"formula_full": "Cr1 H12 I1 N4 Cl2",
"formula_reduced": "CrH12I(N2Cl)2",
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"energy": -103.25490009,
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"updated_at": "2021-11-28T01:37:23.024000Z",
"spacegroup": 12
},
{
"id": "mp-782647",
"created_at": "2022-09-04T14:46:05.269145Z",
"structure_string": "Li8 Mn4 P12 O40\n1.0\n8.060542 0.000000 0.000000\n0.000000 9.950990 0.000000\n0.000000 0.794207 11.823673\nLi Mn P O\n8 4 12 40\ndirect\n0.542484 0.606674 0.143257 Li\n0.957516 0.106674 0.143257 Li\n0.893875 0.092635 0.439773 Li\n0.606125 0.592635 0.439773 Li\n0.393875 0.407365 0.560227 Li\n0.106125 0.907365 0.560227 Li\n0.042484 0.893326 0.856743 Li\n0.457516 0.393326 0.856743 Li\n0.137597 0.367882 0.168236 Mn\n0.362403 0.867882 0.168236 Mn\n0.637597 0.132118 0.831764 Mn\n0.862403 0.632118 0.831764 Mn\n0.424880 0.193949 0.060263 P\n0.075120 0.693949 0.060263 P\n0.568868 0.090363 0.271545 P\n0.931132 0.590363 0.271545 P\n0.212386 0.063938 0.335342 P\n0.287614 0.563938 0.335342 P\n0.712386 0.436062 0.664658 P\n0.787614 0.936062 0.664658 P\n0.068868 0.409637 0.728455 P\n0.431132 0.909637 0.728455 P\n0.924880 0.306051 0.939737 P\n0.575120 0.806051 0.939737 P\n0.330070 0.063572 0.070911 O\n0.005526 0.273428 0.056279 O\n0.334719 0.324817 0.083852 O\n0.169930 0.563572 0.070911 O\n0.494474 0.773428 0.056279 O\n0.165281 0.824817 0.083852 O\n0.575288 0.184920 0.154092 O\n0.924712 0.684920 0.154092 O\n0.106395 0.154604 0.254961 O\n0.941967 0.443653 0.239853 O\n0.266991 0.420046 0.295454 O\n0.393605 0.654604 0.254961 O\n0.558033 0.943653 0.239853 O\n0.233009 0.920046 0.295454 O\n0.400382 0.130594 0.333948 O\n0.716964 0.126655 0.336836 O\n0.099618 0.630594 0.333948 O\n0.783036 0.626655 0.336836 O\n0.145532 0.058947 0.454451 O\n0.354468 0.558947 0.454451 O\n0.645532 0.441053 0.545549 O\n0.854468 0.941053 0.545549 O\n0.216964 0.373345 0.663164 O\n0.900382 0.369406 0.666052 O\n0.283036 0.873345 0.663164 O\n0.599618 0.869406 0.666052 O\n0.766991 0.079954 0.704546 O\n0.441967 0.056347 0.760147 O\n0.606395 0.345396 0.745039 O\n0.733009 0.579954 0.704546 O\n0.058033 0.556347 0.760147 O\n0.893605 0.845396 0.745039 O\n0.075288 0.315080 0.845908 O\n0.424712 0.815080 0.845908 O\n0.834719 0.175183 0.916148 O\n0.505526 0.226572 0.943721 O\n0.830070 0.436428 0.929088 O\n0.665281 0.675183 0.916148 O\n0.994474 0.726572 0.943721 O\n0.669930 0.936428 0.929088 O\n",
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"formula_full": "Li8 Mn4 P12 O40",
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"spacegroup": 14
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{
"id": "mp-1029066",
"created_at": "2022-09-04T14:46:10.274194Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n1.721752 -2.982161 0.000000\n1.721752 2.982161 0.000000\n0.000000 0.000000 39.141835\nTe Mo W Se\n4 2 2 4\ndirect\n0.333333 0.666667 0.953666 Te\n0.666667 0.333333 0.046334 Te\n0.666667 0.333333 0.141576 Te\n0.333333 0.666667 0.858424 Te\n0.333333 0.666667 0.718184 Mo\n0.666667 0.333333 0.281816 Mo\n0.333333 0.666667 0.093961 W\n0.666667 0.333333 0.906039 W\n0.333333 0.666667 0.323595 Se\n0.666667 0.333333 0.676405 Se\n0.666667 0.333333 0.759999 Se\n0.333333 0.666667 0.240001 Se\n",
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"formula_full": "Te4 Mo2 W2 Se4",
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"energy": -81.9077758,
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{
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"created_at": "2022-09-04T14:46:00.594157Z",
"structure_string": "Li2 Ti2 P8 O24\n1.0\n4.222470 6.068309 0.000000\n-4.222470 6.068309 0.000000\n0.000000 4.785161 8.761803\nLi Ti P O\n2 2 8 24\ndirect\n0.958826 0.041174 0.750000 Li\n0.041174 0.958826 0.250000 Li\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.257364 0.730413 0.973344 P\n0.695243 0.684017 0.804400 P\n0.304757 0.315983 0.195600 P\n0.684017 0.695243 0.304400 P\n0.269587 0.742636 0.526656 P\n0.315983 0.304757 0.695600 P\n0.742636 0.269587 0.026656 P\n0.730413 0.257364 0.473344 P\n0.128136 0.295891 0.673472 O\n0.466062 0.682638 0.838087 O\n0.682638 0.466062 0.338087 O\n0.651026 0.809428 0.150763 O\n0.691733 0.192721 0.927606 O\n0.192721 0.691733 0.427606 O\n0.807279 0.308267 0.572394 O\n0.496603 0.776301 0.432713 O\n0.809428 0.651026 0.650763 O\n0.348974 0.190572 0.849237 O\n0.154847 0.909762 0.592377 O\n0.317362 0.533938 0.661913 O\n0.295891 0.128136 0.173472 O\n0.533938 0.317362 0.161913 O\n0.871864 0.704109 0.326528 O\n0.090238 0.845153 0.907623 O\n0.704109 0.871864 0.826528 O\n0.503397 0.223699 0.567287 O\n0.223699 0.503397 0.067287 O\n0.776301 0.496603 0.932713 O\n0.909762 0.154847 0.092377 O\n0.190572 0.348974 0.349237 O\n0.308267 0.807279 0.072394 O\n0.845153 0.090238 0.407623 O\n",
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"formula_full": "Li2 Ti2 P8 O24",
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{
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"created_at": "2022-09-04T14:46:09.890305Z",
"structure_string": "Zn4 Cu8 Mo8 O32\n1.0\n8.710302 0.000000 0.000000\n0.000000 6.596768 0.000000\n0.000000 0.380813 12.627514\nZn Cu Mo O\n4 8 8 32\ndirect\n0.835459 0.891777 0.052607 Zn\n0.164541 0.108223 0.947393 Zn\n0.335459 0.108223 0.447393 Zn\n0.664541 0.891777 0.552607 Zn\n0.819832 0.231059 0.867246 Cu\n0.946497 0.622342 0.619494 Cu\n0.053503 0.377658 0.380506 Cu\n0.180168 0.768941 0.132754 Cu\n0.680168 0.231059 0.367246 Cu\n0.553503 0.622342 0.119494 Cu\n0.319832 0.768941 0.632754 Cu\n0.446497 0.377658 0.880506 Cu\n0.543312 0.900544 0.845512 Mo\n0.956688 0.900544 0.345512 Mo\n0.917861 0.388740 0.131216 Mo\n0.043312 0.099456 0.654488 Mo\n0.082139 0.611260 0.868784 Mo\n0.417861 0.611260 0.368784 Mo\n0.582139 0.388740 0.631216 Mo\n0.456688 0.099456 0.154488 Mo\n0.766684 0.959533 0.400700 O\n0.987268 0.340853 0.600265 O\n0.423826 0.821297 0.464848 O\n0.923826 0.178703 0.035152 O\n0.733316 0.959533 0.900700 O\n0.233316 0.040467 0.599300 O\n0.896598 0.916326 0.613446 O\n0.103939 0.495326 0.136040 O\n0.396061 0.495326 0.636040 O\n0.129542 0.693632 0.734795 O\n0.629542 0.306368 0.765205 O\n0.896061 0.504674 0.863960 O\n0.103402 0.083674 0.386554 O\n0.456929 0.120791 0.296966 O\n0.709773 0.593696 0.585715 O\n0.790227 0.593696 0.085715 O\n0.956929 0.879209 0.203034 O\n0.603939 0.504674 0.363960 O\n0.543071 0.879209 0.703034 O\n0.576174 0.178703 0.535152 O\n0.512732 0.340853 0.100265 O\n0.870458 0.306368 0.265205 O\n0.266684 0.040467 0.099300 O\n0.603402 0.916326 0.113446 O\n0.076174 0.821297 0.964848 O\n0.209773 0.406304 0.914285 O\n0.012732 0.659147 0.399735 O\n0.487268 0.659147 0.899735 O\n0.396598 0.083674 0.886554 O\n0.290227 0.406304 0.414285 O\n0.370458 0.693632 0.234795 O\n0.043071 0.120791 0.796966 O\n",
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