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{
"id": "mp-643306",
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"structure_string": "H4 Pb4 C4 S4 N4 O4\n1.0\n4.292246 0.000000 0.000000\n0.000000 8.747486 0.000000\n0.000000 0.000000 11.280141\nH Pb C S N O\n4 4 4 4 4 4\ndirect\n0.750000 0.691635 0.439679 H\n0.750000 0.191635 0.060321 H\n0.250000 0.308365 0.560321 H\n0.250000 0.808365 0.939679 H\n0.750000 0.362743 0.395819 Pb\n0.750000 0.862743 0.104181 Pb\n0.250000 0.637257 0.604181 Pb\n0.250000 0.137257 0.895819 Pb\n0.750000 0.053483 0.624890 C\n0.750000 0.553483 0.875110 C\n0.250000 0.946517 0.375110 C\n0.250000 0.446517 0.124890 C\n0.750000 0.921225 0.727239 S\n0.750000 0.421225 0.772761 S\n0.250000 0.078775 0.272761 S\n0.250000 0.578775 0.227239 S\n0.750000 0.153342 0.553770 N\n0.750000 0.653342 0.946230 N\n0.250000 0.846658 0.446230 N\n0.250000 0.346658 0.053770 N\n0.750000 0.607122 0.496044 O\n0.750000 0.107122 0.003956 O\n0.250000 0.392878 0.503956 O\n0.250000 0.892878 0.996044 O\n",
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"formula_full": "H4 Pb4 C4 S4 N4 O4",
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{
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"structure_string": "Ag4 H12 Pd2 S4 N4 O12\n1.0\n0.000000 -5.922286 0.000000\n-6.926011 0.000000 2.294223\n0.011450 0.000000 -10.769241\nAg H Pd S N O\n4 12 2 4 4 12\ndirect\n0.262056 0.558063 0.351201 Ag\n0.762056 0.441937 0.148799 Ag\n0.737944 0.441937 0.648799 Ag\n0.237944 0.558063 0.851201 Ag\n0.806694 0.150549 0.387667 H\n0.306694 0.849451 0.112333 H\n0.193306 0.849451 0.612333 H\n0.693306 0.150549 0.887667 H\n0.672973 0.976381 0.272212 H\n0.172973 0.023619 0.227788 H\n0.327027 0.023619 0.727788 H\n0.827027 0.976381 0.772212 H\n0.555407 0.193415 0.331465 H\n0.055407 0.806585 0.168535 H\n0.444593 0.806585 0.668535 H\n0.944593 0.193415 0.831465 H\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.765035 0.753340 0.463020 S\n0.265035 0.246660 0.036980 S\n0.234965 0.246660 0.536980 S\n0.734965 0.753340 0.963020 S\n0.651023 0.092061 0.355377 N\n0.151023 0.907939 0.144623 N\n0.348977 0.907939 0.644623 N\n0.848977 0.092061 0.855377 N\n0.652569 0.563439 0.385483 O\n0.152569 0.436561 0.114517 O\n0.347431 0.436561 0.614517 O\n0.847431 0.563439 0.885483 O\n0.966872 0.782955 0.386255 O\n0.466872 0.217045 0.113745 O\n0.033128 0.217045 0.613745 O\n0.533128 0.782955 0.886255 O\n0.840495 0.738004 0.593449 O\n0.340495 0.261996 0.906551 O\n0.159505 0.261996 0.406551 O\n0.659505 0.738004 0.093449 O\n",
"nsites": 38,
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"elements": [
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"H",
"Pd",
"S",
"N",
"O"
],
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"density": 3.88341159971347,
"density_atomic": 0.08605555835059249,
"volume": 441.5751954706639,
"volume_molar": 6.997968376970664,
"formula_full": "Ag4 H12 Pd2 S4 N4 O12",
"formula_reduced": "Ag2H6PdS2(NO3)2",
"formula_anonymous": "AB2C2D2E6F6",
"energy": -207.55196284,
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"updated_at": "2021-11-28T01:35:20.699000Z",
"spacegroup": 14
},
{
"id": "mp-1232980",
"created_at": "2022-09-04T14:40:51.916674Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.171380 -0.187920 0.139946\n-3.248446 5.250672 -0.140076\n0.344956 -0.199455 15.248561\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.327192 0.672838 0.368753 Ba\n0.330071 0.669921 0.787386 Ba\n0.681290 0.318688 0.637472 Ba\n0.641001 0.359013 0.919385 Ba\n0.298719 0.701323 0.039336 Ba\n0.705692 0.294320 0.216246 Ba\n0.465812 0.534122 0.170668 Li\n0.998068 0.001933 0.814638 Nb\n0.013514 0.986467 0.184649 Nb\n0.997724 0.002289 0.002607 Ir\n0.674005 0.326005 0.424652 Cl\n0.330987 0.669000 0.579441 Cl\n0.159414 0.308986 0.916059 O\n0.330963 0.166471 0.757363 O\n0.170755 0.320938 0.248226 O\n0.833552 0.669036 0.757359 O\n0.844806 0.155180 0.757580 O\n0.822887 0.684500 0.089756 O\n0.167034 0.832952 0.239950 O\n0.315508 0.177135 0.089767 O\n0.849457 0.150539 0.089214 O\n0.691026 0.840586 0.916055 O\n0.679036 0.829213 0.248215 O\n0.150656 0.849377 0.910402 O\n",
"nsites": 24,
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"elements": [
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"Li",
"Nb",
"Ir",
"Cl",
"O"
],
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"density": 5.044673145946134,
"density_atomic": 0.04953783996898921,
"volume": 484.47812853818516,
"volume_molar": 12.156647854993018,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
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"energy": -173.32887266,
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"updated_at": "2021-11-28T01:35:22.118000Z",
"spacegroup": 8
},
{
"id": "mp-776506",
"created_at": "2022-09-04T14:40:52.996485Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.433818 0.000000 0.000000\n-2.020538 7.114042 0.000000\n-1.086446 -1.308714 14.345005\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.856481 0.417012 0.248160 Li\n0.817811 0.248372 0.415864 Li\n0.518862 0.094662 0.915732 Li\n0.481138 0.905338 0.084268 Li\n0.182189 0.751628 0.584136 Li\n0.143519 0.582988 0.751840 Li\n0.000000 0.500000 0.000000 Mn\n0.663126 0.667085 0.667234 Mn\n0.336874 0.332915 0.332766 Mn\n0.000000 0.000000 0.000000 V\n0.664373 0.168358 0.667698 V\n0.335627 0.831642 0.332302 V\n0.806012 0.671271 0.438266 P\n0.864850 0.995139 0.226396 P\n0.475559 0.340086 0.107831 P\n0.524441 0.659914 0.892169 P\n0.135150 0.004861 0.773604 P\n0.193988 0.328729 0.561734 P\n0.944711 0.220007 0.881548 H\n0.718183 0.442675 0.786573 H\n0.386816 0.104834 0.450467 H\n0.613184 0.895166 0.549533 H\n0.281817 0.557325 0.213427 H\n0.055289 0.779993 0.118452 H\n0.867000 0.043900 0.123708 O\n0.944788 0.177326 0.293678 O\n0.951527 0.130808 0.756213 O\n0.908538 0.215218 0.569614 O\n0.901319 0.221287 0.947155 O\n0.767677 0.434772 0.098767 O\n0.728370 0.489515 0.370153 O\n0.803569 0.623118 0.540419 O\n0.767433 0.440990 0.721167 O\n0.374463 0.158526 0.036602 O\n0.475561 0.277716 0.207832 O\n0.440935 0.106215 0.386540 O\n0.686805 0.521131 0.904307 O\n0.620074 0.795559 0.419951 O\n0.421679 0.115996 0.766933 O\n0.578321 0.884004 0.233067 O\n0.379926 0.204441 0.580049 O\n0.313195 0.478869 0.095693 O\n0.559065 0.893785 0.613460 O\n0.524439 0.722284 0.792168 O\n0.625537 0.841474 0.963398 O\n0.232567 0.559010 0.278833 O\n0.196431 0.376882 0.459581 O\n0.271630 0.510485 0.629847 O\n0.232323 0.565228 0.901233 O\n0.098681 0.778713 0.052845 O\n0.091462 0.784782 0.430386 O\n0.048473 0.869192 0.243787 O\n0.055212 0.822674 0.706322 O\n0.133000 0.956100 0.876292 O\n",
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"elements": [
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"H",
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],
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"density_atomic": 0.09738039748887109,
"volume": 554.5263871629942,
"volume_molar": 6.1841406641292735,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
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"energy": -397.04156932,
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},
{
"id": "mp-1199714",
"created_at": "2022-09-04T14:40:52.995465Z",
"structure_string": "Hg2 P10 H54 C22 O12 F12\n1.0\n8.941480 0.000000 0.000000\n-3.102552 10.063410 0.000000\n-2.922713 -2.852529 16.287803\nHg P H C O F\n2 10 54 22 12 12\ndirect\n0.552573 0.671523 0.270045 Hg\n0.447427 0.328477 0.729955 Hg\n0.372148 0.732671 0.353020 P\n0.627852 0.267329 0.646980 P\n0.722520 0.838443 0.199457 P\n0.277480 0.161557 0.800543 P\n0.524906 0.425016 0.226578 P\n0.475094 0.574984 0.773422 P\n0.886809 0.778283 0.455455 P\n0.113191 0.221717 0.544545 P\n0.191750 0.684025 0.077329 P\n0.808250 0.315975 0.922671 P\n0.353518 0.920948 0.287592 H\n0.646482 0.079052 0.712408 H\n0.280950 0.922305 0.381449 H\n0.719050 0.077695 0.618551 H\n0.493587 0.973048 0.384982 H\n0.506413 0.026952 0.615018 H\n0.404913 0.619256 0.469709 H\n0.595087 0.380744 0.530291 H\n0.525771 0.793506 0.491553 H\n0.474229 0.206494 0.508447 H\n0.311471 0.746964 0.485204 H\n0.688529 0.253036 0.514796 H\n0.155236 0.521721 0.313379 H\n0.844764 0.478279 0.686621 H\n0.090382 0.659852 0.348625 H\n0.909618 0.340148 0.651375 H\n0.130904 0.639398 0.247184 H\n0.869096 0.360602 0.752816 H\n0.554326 0.747717 0.064398 H\n0.445674 0.252283 0.935602 H\n0.748598 0.858660 0.061284 H\n0.251402 0.141340 0.938716 H\n0.726685 0.690493 0.079788 H\n0.273315 0.309507 0.920212 H\n0.553780 0.977976 0.184860 H\n0.446220 0.022024 0.815140 H\n0.725030 0.052443 0.269570 H\n0.274970 0.947557 0.730430 H\n0.748721 0.058996 0.166019 H\n0.251279 0.941004 0.833981 H\n0.974807 0.925538 0.300370 H\n0.025193 0.074462 0.699630 H\n0.976087 0.796964 0.220560 H\n0.023913 0.203036 0.779440 H\n0.993447 0.963016 0.200091 H\n0.006553 0.036984 0.799909 H\n0.798002 0.458273 0.209678 H\n0.201998 0.541727 0.790322 H\n0.662582 0.293176 0.163149 H\n0.337418 0.706824 0.836851 H\n0.663464 0.434097 0.113393 H\n0.336536 0.565903 0.886607 H\n0.655790 0.391772 0.357999 H\n0.344210 0.608228 0.642001 H\n0.442331 0.324023 0.341997 H\n0.557669 0.675977 0.658003 H\n0.549232 0.235188 0.289201 H\n0.450768 0.764812 0.710799 H\n0.233749 0.320464 0.181911 H\n0.766251 0.679536 0.818089 H\n0.326955 0.355165 0.097877 H\n0.673045 0.644835 0.902123 H\n0.342305 0.215165 0.146276 H\n0.657695 0.784835 0.853724 H\n0.896327 0.710342 0.555650 C\n0.103673 0.289658 0.444350 C\n0.186180 0.824545 0.016313 C\n0.813820 0.175455 0.983687 C\n0.374932 0.905231 0.351376 C\n0.625068 0.094769 0.648624 C\n0.407769 0.721364 0.461082 C\n0.592231 0.278636 0.538918 C\n0.166198 0.627746 0.311097 C\n0.833802 0.372254 0.688903 C\n0.683703 0.777147 0.090176 C\n0.316297 0.222853 0.909824 C\n0.683310 0.998627 0.205943 C\n0.316690 0.001373 0.794057 C\n0.938159 0.885444 0.234317 C\n0.061841 0.114556 0.765683 C\n0.677117 0.401366 0.173172 C\n0.322883 0.598634 0.826828 C\n0.544873 0.335556 0.312631 C\n0.455127 0.664444 0.687369 C\n0.338807 0.319141 0.156677 C\n0.661193 0.680859 0.843323 C\n0.798903 0.654771 0.388184 O\n0.201097 0.345229 0.611816 O\n0.785835 0.871423 0.460016 O\n0.214165 0.128577 0.539984 O\n0.060182 0.843203 0.451530 O\n0.939818 0.156797 0.548470 O\n0.321448 0.754426 0.154961 O\n0.678552 0.245574 0.845039 O\n0.243153 0.584870 0.024753 O\n0.756847 0.415130 0.975247 O\n0.026985 0.634497 0.096919 O\n0.973015 0.365503 0.903081 O\n0.745543 0.641206 0.566489 F\n0.254457 0.358794 0.433511 F\n0.982163 0.622092 0.560414 F\n0.017837 0.377908 0.439586 F\n0.965162 0.809928 0.623551 F\n0.034838 0.190072 0.376449 F\n0.333115 0.886994 0.999339 F\n0.666885 0.113006 0.000661 F\n0.144571 0.924953 0.057722 F\n0.855429 0.075047 0.942278 F\n0.079170 0.781206 0.941928 F\n0.920830 0.218794 0.058072 F\n",
"nsites": 112,
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"elements": [
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],
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"density": 1.6423542429204059,
"density_atomic": 0.07641892750911884,
"volume": 1465.6054939613668,
"volume_molar": 7.880430877914894,
"formula_full": "Hg2 P10 H54 C22 O12 F12",
"formula_reduced": "HgP5H27C11(OF)6",
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"energy": -602.97529848,
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"spacegroup": 2
},
{
"id": "mp-765988",
"created_at": "2022-09-04T14:41:00.093900Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.318129 -0.005963 -0.041320\n2.570106 5.120938 4.729643\n-1.447091 -4.042338 9.603055\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.436490 0.143165 0.031794 Li\n0.436551 0.143197 0.531711 Li\n0.497262 0.505429 0.248020 V\n0.497377 0.505395 0.748038 V\n0.995361 0.996267 0.500439 Fe\n0.995420 0.995799 0.000584 Fe\n0.118134 0.230715 0.224284 P\n0.118144 0.230752 0.724293 P\n0.877041 0.773348 0.778308 P\n0.876967 0.773473 0.278316 P\n0.703383 0.344830 0.002148 H\n0.703319 0.344916 0.502015 H\n0.326458 0.667380 0.994152 H\n0.326436 0.667405 0.494113 H\n0.320093 0.719341 0.071269 O\n0.320101 0.719275 0.571262 O\n0.803428 0.373408 0.170832 O\n0.803469 0.373502 0.670700 O\n0.708657 0.638821 0.812743 O\n0.708202 0.639315 0.312615 O\n0.178033 0.081648 0.144001 O\n0.178223 0.081620 0.643976 O\n0.196748 0.124186 0.380056 O\n0.196715 0.124140 0.880046 O\n0.782979 0.894793 0.623878 O\n0.782988 0.894807 0.123875 O\n0.824179 0.920077 0.858479 O\n0.824310 0.920228 0.358446 O\n0.300472 0.352985 0.187729 O\n0.300500 0.353025 0.687746 O\n0.192158 0.630096 0.824682 O\n0.192107 0.630171 0.324645 O\n0.663569 0.280680 0.934604 O\n0.663539 0.280732 0.434513 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 3.085092660836715,
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"formula_full": "Li2 V2 Fe2 P4 H4 O20",
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"updated_at": "2021-11-28T01:35:10.166000Z",
"spacegroup": 1
},
{
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"id": "mp-1198838",
"created_at": "2022-09-04T14:45:57.671876Z",
"structure_string": "Cu4 H36 C12 N4 Cl8 O8\n1.0\n12.711160 0.000000 0.000000\n0.000000 7.257533 0.000000\n0.000000 0.823608 9.716959\nCu H C N Cl O\n4 36 12 4 8 8\ndirect\n0.306221 0.635054 0.361350 Cu\n0.806221 0.864946 0.638650 Cu\n0.693779 0.364946 0.638650 Cu\n0.193779 0.135054 0.361350 Cu\n0.379736 0.883365 0.502696 H\n0.879736 0.616635 0.497304 H\n0.620264 0.116635 0.497304 H\n0.120264 0.383365 0.502696 H\n0.474596 0.756310 0.463692 H\n0.974596 0.743690 0.536308 H\n0.525404 0.243690 0.536308 H\n0.025404 0.256310 0.463692 H\n0.500906 0.135608 0.117281 H\n0.000906 0.364392 0.882719 H\n0.499094 0.864392 0.882719 H\n0.999094 0.635608 0.117281 H\n0.605851 0.231333 0.010297 H\n0.105851 0.268667 0.989703 H\n0.394149 0.768667 0.989703 H\n0.894149 0.731333 0.010297 H\n0.631959 0.142029 0.183413 H\n0.131959 0.357971 0.816587 H\n0.368041 0.857971 0.816587 H\n0.868041 0.642029 0.183413 H\n0.610638 0.664245 0.177898 H\n0.110638 0.835755 0.822102 H\n0.389362 0.335755 0.822102 H\n0.889362 0.164245 0.177898 H\n0.696706 0.483153 0.242978 H\n0.196706 0.016847 0.757022 H\n0.303294 0.516847 0.757022 H\n0.803294 0.983153 0.242978 H\n0.679908 0.528374 0.060363 H\n0.179908 0.971626 0.939637 H\n0.320092 0.471626 0.939637 H\n0.820092 0.028374 0.060363 H\n0.402307 0.322652 0.218754 H\n0.902307 0.177348 0.781246 H\n0.597693 0.677348 0.781246 H\n0.097693 0.822652 0.218754 H\n0.574086 0.215645 0.115333 C\n0.074086 0.284355 0.884667 C\n0.425914 0.784355 0.884667 C\n0.925914 0.715645 0.115333 C\n0.640579 0.526746 0.160671 C\n0.140579 0.973254 0.839329 C\n0.359421 0.473254 0.839329 C\n0.859421 0.026746 0.160671 C\n0.461753 0.432571 0.219931 C\n0.961753 0.067429 0.780069 C\n0.538247 0.567429 0.780069 C\n0.038247 0.932571 0.219931 C\n0.553269 0.396821 0.163085 N\n0.053269 0.103179 0.836915 N\n0.446731 0.603179 0.836915 N\n0.946731 0.896821 0.163085 N\n0.169580 0.664267 0.510027 Cl\n0.669580 0.835733 0.489973 Cl\n0.830420 0.335733 0.489973 Cl\n0.330420 0.164267 0.510027 Cl\n0.209736 0.490105 0.211162 Cl\n0.709736 0.009895 0.788838 Cl\n0.790264 0.509895 0.788838 Cl\n0.290264 0.990105 0.211162 Cl\n0.442644 0.584052 0.271433 O\n0.942644 0.915948 0.728567 O\n0.557356 0.415948 0.728567 O\n0.057356 0.084052 0.271433 O\n0.401776 0.752165 0.497502 O\n0.901776 0.747835 0.502498 O\n0.598224 0.247835 0.502498 O\n0.098224 0.252165 0.497502 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.6713547530125012,
"density_atomic": 0.08032078078914111,
"volume": 896.4056286879867,
"volume_molar": 7.497612325021319,
"formula_full": "Cu4 H36 C12 N4 Cl8 O8",
"formula_reduced": "CuH9C3N(ClO)2",
"formula_anonymous": "ABC2D2E3F9",
"energy": -381.8831280799999,
"energy_per_atom": -5.303932334444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.03112808,
"band_gap": 0.5570999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9994271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.949000Z",
"spacegroup": 14
}
]
}