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{
"id": "mp-707955",
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"structure_string": "Ru16 C48 N8 O52\n1.0\n9.862327 0.000000 0.000000\n-4.289589 13.398944 0.000000\n-2.094092 -3.103875 16.249293\nRu C N O\n16 48 8 52\ndirect\n0.543806 0.836834 0.616504 Ru\n0.456194 0.163166 0.383496 Ru\n0.788478 0.856389 0.739081 Ru\n0.211522 0.143611 0.260919 Ru\n0.530512 0.957204 0.767825 Ru\n0.469488 0.042796 0.232175 Ru\n0.574984 0.792378 0.840151 Ru\n0.425016 0.207622 0.159849 Ru\n0.822405 0.626932 0.119591 Ru\n0.177595 0.373068 0.880409 Ru\n0.049623 0.616863 0.241132 Ru\n0.950377 0.383137 0.758868 Ru\n0.802778 0.724544 0.278732 Ru\n0.197222 0.275456 0.721268 Ru\n0.818118 0.540946 0.329199 Ru\n0.181882 0.459054 0.670801 Ru\n0.565377 0.728223 0.543182 C\n0.434623 0.271777 0.456818 C\n0.623538 0.936074 0.550691 C\n0.376462 0.063926 0.449309 C\n0.347818 0.812694 0.567364 C\n0.652182 0.187306 0.432636 C\n0.797911 0.721279 0.700719 C\n0.202089 0.278721 0.299281 C\n0.911573 0.917316 0.666515 C\n0.088427 0.082684 0.333485 C\n0.935068 0.879473 0.833836 C\n0.064932 0.120527 0.166164 C\n0.320611 0.904774 0.755420 C\n0.679389 0.095226 0.244580 C\n0.523091 0.060768 0.705381 C\n0.476909 0.939232 0.294619 C\n0.551301 0.031940 0.876510 C\n0.448699 0.968060 0.123490 C\n0.607886 0.667828 0.849805 C\n0.392114 0.332172 0.150195 C\n0.677799 0.859373 0.949833 C\n0.322201 0.140627 0.050167 C\n0.391736 0.752696 0.874637 C\n0.608264 0.247304 0.125363 C\n0.928045 0.731738 0.064683 C\n0.071955 0.268262 0.935317 C\n0.827833 0.520265 0.037540 C\n0.172167 0.479735 0.962460 C\n0.637935 0.626921 0.070360 C\n0.362065 0.373079 0.929640 C\n0.179131 0.614841 0.336461 C\n0.820869 0.385159 0.663539 C\n0.189076 0.688783 0.181144 C\n0.810924 0.311217 0.818856 C\n0.044771 0.483907 0.184993 C\n0.955229 0.516093 0.815007 C\n0.819890 0.788445 0.390432 C\n0.180110 0.211555 0.609568 C\n0.806884 0.838997 0.227448 C\n0.193116 0.161003 0.772552 C\n0.592058 0.672256 0.260662 C\n0.407942 0.327744 0.739338 C\n0.898754 0.582740 0.445583 C\n0.101246 0.417260 0.554417 C\n0.841161 0.411024 0.321735 C\n0.158839 0.588976 0.678265 C\n0.625571 0.494652 0.349051 C\n0.374429 0.505348 0.650949 C\n0.751364 0.990139 0.778102 N\n0.248636 0.009861 0.221898 N\n0.551125 0.806917 0.726083 N\n0.448875 0.193083 0.273917 N\n0.023016 0.749621 0.295667 N\n0.976984 0.250379 0.704333 N\n0.813178 0.577373 0.221505 N\n0.186822 0.422627 0.778495 N\n0.843022 0.072863 0.803031 O\n0.156978 0.927137 0.196969 O\n0.577248 0.660811 0.499107 O\n0.422752 0.339189 0.500893 O\n0.675667 0.998283 0.514507 O\n0.324333 0.001717 0.485493 O\n0.228272 0.795154 0.537043 O\n0.771728 0.204846 0.462957 O\n0.808750 0.642672 0.678835 O\n0.191250 0.357328 0.321165 O\n0.990733 0.957346 0.626373 O\n0.009267 0.042654 0.373627 O\n0.026072 0.896181 0.889878 O\n0.973928 0.103819 0.110122 O\n0.196094 0.875306 0.748289 O\n0.803906 0.124694 0.251711 O\n0.518955 0.126432 0.670935 O\n0.481045 0.873568 0.329065 O\n0.565929 0.080908 0.940877 O\n0.434071 0.919092 0.059123 O\n0.625668 0.590763 0.855137 O\n0.374332 0.409237 0.144863 O\n0.741886 0.904861 0.013841 O\n0.258114 0.095139 0.986159 O\n0.280397 0.725707 0.895316 O\n0.719603 0.274293 0.104684 O\n0.118187 0.826188 0.332429 O\n0.881813 0.173812 0.667571 O\n0.997665 0.792876 0.033308 O\n0.002335 0.207124 0.966692 O\n0.826767 0.453017 0.988312 O\n0.173233 0.546983 0.011688 O\n0.524940 0.626619 0.040188 O\n0.475060 0.373381 0.959812 O\n0.259815 0.616484 0.393981 O\n0.740185 0.383516 0.606019 O\n0.277309 0.734621 0.148593 O\n0.722691 0.265379 0.851407 O\n0.044575 0.406098 0.151495 O\n0.955425 0.593902 0.848505 O\n0.836587 0.831126 0.457388 O\n0.163413 0.168874 0.542612 O\n0.803599 0.908701 0.198416 O\n0.196401 0.091299 0.801584 O\n0.467231 0.639208 0.250375 O\n0.532769 0.360792 0.749625 O\n0.948190 0.611033 0.514810 O\n0.051810 0.388967 0.485190 O\n0.851889 0.330536 0.314126 O\n0.148111 0.669464 0.685874 O\n0.507733 0.463887 0.360394 O\n0.492267 0.536113 0.639606 O\n",
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],
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"volume": 2147.259040368282,
"volume_molar": 10.428303378451869,
"formula_full": "Ru16 C48 N8 O52",
"formula_reduced": "Ru4C12N2O13",
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"energy": -1024.45555364,
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"updated_at": "2021-11-28T01:34:34.107000Z",
"spacegroup": 2
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{
"id": "mp-1079757",
"created_at": "2022-09-04T14:39:37.215678Z",
"structure_string": "La4 In2 Ni4\n1.0\n3.819134 0.000000 0.000000\n0.000000 7.589696 0.000000\n0.000000 0.000000 7.824297\nLa In Ni\n4 2 4\ndirect\n0.500000 0.668592 0.819965 La\n0.500000 0.331408 0.180035 La\n0.500000 0.831408 0.319965 La\n0.500000 0.168592 0.680035 La\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.137734 0.396272 Ni\n0.000000 0.862266 0.603728 Ni\n0.000000 0.362266 0.896272 Ni\n0.000000 0.637734 0.103728 Ni\n",
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"elements": [
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"density": 7.468408555950471,
"density_atomic": 0.04409256819472351,
"volume": 226.79558958411238,
"volume_molar": 13.657949642227146,
"formula_full": "La4 In2 Ni4",
"formula_reduced": "La2InNi2",
"formula_anonymous": "AB2C2",
"energy": -52.76524813,
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"updated_at": "2021-11-28T01:34:28.895000Z",
"spacegroup": 55
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{
"id": "mp-1224170",
"created_at": "2022-09-04T14:39:37.216250Z",
"structure_string": "Hf1 Zr1 C2\n1.0\n3.317445 0.000000 0.000000\n0.000000 3.317445 0.000000\n0.000000 0.000000 4.677844\nHf Zr C\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
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"density": 9.474410322755059,
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"volume": 51.48173768365379,
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"formula_full": "Hf1 Zr1 C2",
"formula_reduced": "HfZrC2",
"formula_anonymous": "ABC2",
"energy": -40.4341481,
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"spacegroup": 123
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{
"id": "mp-1097238",
"created_at": "2022-09-04T14:39:37.242355Z",
"structure_string": "Li1 Y1 Pb2\n1.0\n-5.820774 6.567442 9.288775\n5.820774 -6.567442 9.288775\n5.820774 6.567442 -9.288775\nLi Y Pb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Y\n0.000000 0.242425 0.242425 Pb\n0.000000 0.757575 0.757575 Pb\n",
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"spacegroup": 71
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{
"id": "mp-760954",
"created_at": "2022-09-04T14:39:37.245851Z",
"structure_string": "Li10 Ti4 V6 O20\n1.0\n5.188510 0.100034 -0.143542\n2.339566 -1.876979 -7.236593\n-1.799026 10.133024 0.224098\nLi Ti V O\n10 4 6 20\ndirect\n0.499818 0.496609 0.497773 Li\n0.499819 0.496629 0.997771 Li\n0.218374 0.591088 0.246254 Li\n0.218373 0.591085 0.746253 Li\n0.779127 0.403159 0.249528 Li\n0.779128 0.403162 0.749528 Li\n0.397083 0.217490 0.259478 Li\n0.397073 0.217496 0.759479 Li\n0.600666 0.777064 0.236796 Li\n0.600686 0.777058 0.736796 Li\n0.105910 0.304116 0.007584 Ti\n0.105902 0.304099 0.507581 Ti\n0.892544 0.689428 0.488486 Ti\n0.892556 0.689450 0.988491 Ti\n0.998913 0.997023 0.747984 V\n0.695539 0.093459 0.995608 V\n0.302350 0.900330 0.500202 V\n0.998904 0.997026 0.247985 V\n0.695513 0.093429 0.495614 V\n0.302376 0.900359 0.000196 V\n0.041606 0.151491 0.122880 O\n0.041582 0.151471 0.622870 O\n0.956192 0.842335 0.373040 O\n0.956219 0.842356 0.873048 O\n0.137136 0.456653 0.388999 O\n0.137146 0.456684 0.889001 O\n0.861426 0.537063 0.107087 O\n0.861416 0.537033 0.607086 O\n0.329850 0.065338 0.375733 O\n0.329862 0.065377 0.875731 O\n0.668014 0.928454 0.120065 O\n0.668013 0.928412 0.620069 O\n0.220510 0.754221 0.121554 O\n0.220510 0.754191 0.621554 O\n0.777347 0.239876 0.374488 O\n0.777365 0.239900 0.874482 O\n0.426325 0.337949 0.115783 O\n0.426309 0.337927 0.615780 O\n0.571958 0.655884 0.380314 O\n0.571971 0.655904 0.880317 O\n",
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"formula_full": "Li10 Ti4 V6 O20",
"formula_reduced": "Li5Ti2V3O10",
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{
"id": "mp-1042648",
"created_at": "2022-09-04T14:39:37.258300Z",
"structure_string": "Mg2 Mn8 O12\n1.0\n3.041295 -0.002628 0.000010\n-1.525074 5.131444 -0.000351\n0.000051 -0.001038 15.420757\nMg Mn O\n2 8 12\ndirect\n0.659726 0.319983 0.749998 Mg\n0.340275 0.680019 0.250002 Mg\n0.863773 0.727642 0.454697 Mn\n0.136211 0.272355 0.545301 Mn\n0.404285 0.808657 0.642010 Mn\n0.595732 0.191347 0.357987 Mn\n0.863776 0.727613 0.045351 Mn\n0.136219 0.272388 0.954650 Mn\n0.595713 0.191381 0.141947 Mn\n0.404293 0.808620 0.858057 Mn\n0.499970 0.999999 0.499999 O\n0.499986 0.000000 0.000001 O\n0.293379 0.586666 0.750047 O\n0.706619 0.413334 0.249954 O\n0.055068 0.110518 0.841217 O\n0.944935 0.889482 0.158784 O\n0.944926 0.889470 0.341221 O\n0.055076 0.110528 0.658777 O\n0.779751 0.559613 0.927989 O\n0.220259 0.440388 0.072012 O\n0.220277 0.440408 0.427976 O\n0.779741 0.559587 0.572023 O\n",
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"formula_full": "Mg2 Mn8 O12",
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{
"id": "mp-1022731",
"created_at": "2022-09-04T14:39:37.311810Z",
"structure_string": "Ba1 Nb2 Fe2 O9\n1.0\n0.000000 2.811570 13.209783\n2.810972 0.000000 13.209783\n2.810972 2.811570 0.000000\nBa Nb Fe O\n1 2 2 9\ndirect\n0.722521 0.277479 0.722521 Ba\n0.298602 0.869326 0.130674 Nb\n0.130674 0.701398 0.298602 Nb\n0.461768 0.988663 0.011337 Fe\n0.011337 0.538232 0.461768 Fe\n0.227681 0.772319 0.227681 O\n0.387845 0.925458 0.074542 O\n0.074542 0.612155 0.387845 O\n0.986564 0.513436 0.986564 O\n0.486564 0.013436 0.486564 O\n0.155912 0.690954 0.806039 O\n0.309046 0.844088 0.652905 O\n0.806039 0.347095 0.155912 O\n0.652905 0.193961 0.309046 O\n",
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"formula_full": "Ba1 Nb2 Fe2 O9",
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{
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}