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{
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"nsites": 111,
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"elements": [
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],
"chemical_system": "C-O-Os",
"density": 3.672829297116182,
"density_atomic": 0.058484251529550495,
"volume": 1897.9468334978133,
"volume_molar": 10.29702971740551,
"formula_full": "Os15 C48 O48",
"formula_reduced": "Os5(CO)16",
"formula_anonymous": "A5B16C16",
"energy": -951.613658,
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"updated_at": "2021-11-28T01:37:32.150000Z",
"spacegroup": 152
},
{
"id": "mp-1221913",
"created_at": "2022-09-04T14:47:06.138677Z",
"structure_string": "Na6 Mg4 Mn8 Be12 Si18 Sn6 O78\n1.0\n-0.001022 0.000000 -6.913751\n0.000000 13.433944 0.000000\n16.360366 -6.716972 -3.454467\nNa Mg Mn Be Si Sn O\n6 4 8 12 18 6 78\ndirect\n0.499195 0.500437 0.001393 Na\n0.833775 0.167309 0.333723 Na\n0.166903 0.833719 0.667099 Na\n0.499558 0.000252 0.999610 Na\n0.834138 0.665711 0.331940 Na\n0.166431 0.333287 0.666235 Na\n0.666667 0.712681 0.166667 Mg\n0.000309 0.380320 0.500083 Mg\n0.333024 0.046904 0.833250 Mg\n0.166667 0.453928 0.166667 Mg\n0.499994 0.121706 0.499949 Mn\n0.833339 0.788423 0.833384 Mn\n0.833845 0.545844 0.833678 Mn\n0.166667 0.214778 0.166667 Mn\n0.499488 0.878833 0.499655 Mn\n0.334023 0.286276 0.834068 Mn\n0.666667 0.952510 0.166667 Mn\n0.999310 0.618875 0.499265 Mn\n0.569653 0.204519 0.912795 Be\n0.904672 0.870656 0.245466 Be\n0.235673 0.538002 0.579335 Be\n0.514974 0.707743 0.913265 Be\n0.851423 0.376246 0.246107 Be\n0.181602 0.041078 0.579949 Be\n0.428661 0.791856 0.087867 Be\n0.763680 0.458392 0.420538 Be\n0.097661 0.125334 0.753999 Be\n0.481910 0.296805 0.087226 Be\n0.818359 0.961144 0.420068 Be\n0.151732 0.627797 0.753385 Be\n0.332972 0.501534 0.833795 Si\n0.666667 0.168336 0.166667 Si\n0.000361 0.834405 0.499538 Si\n0.833828 0.331332 0.833614 Si\n0.166667 0.998127 0.166667 Si\n0.499505 0.664384 0.499719 Si\n0.166667 0.666877 0.166667 Si\n0.500001 0.336080 0.500016 Si\n0.833332 0.002731 0.833317 Si\n0.666667 0.499903 0.166667 Si\n0.999946 0.167384 0.500028 Si\n0.333387 0.834023 0.833305 Si\n0.865104 0.750338 0.000787 Si\n0.198458 0.416997 0.333168 Si\n0.531485 0.083241 0.667337 Si\n0.134875 0.250495 0.000165 Si\n0.468229 0.916218 0.332546 Si\n0.801849 0.582572 0.665997 Si\n0.999215 0.500667 0.001700 Sn\n0.331562 0.167238 0.333828 Sn\n0.665356 0.833490 0.667112 Sn\n0.001771 0.000076 0.999505 Sn\n0.334118 0.665634 0.331633 Sn\n0.667978 0.333046 0.666222 Sn\n0.372096 0.718321 0.143397 O\n0.706262 0.385901 0.476926 O\n0.039602 0.052400 0.810071 O\n0.484848 0.425113 0.143400 O\n0.822036 0.090148 0.475137 O\n0.155276 0.756855 0.808527 O\n0.154350 0.552208 0.807939 O\n0.486754 0.218985 0.141302 O\n0.820535 0.885995 0.475075 O\n0.038184 0.255237 0.808192 O\n0.370678 0.921918 0.141498 O\n0.704544 0.588589 0.474637 O\n0.628789 0.280618 0.858696 O\n0.962655 0.947087 0.191835 O\n0.295150 0.613712 0.525142 O\n0.512798 0.577585 0.858258 O\n0.846579 0.244350 0.192031 O\n0.178984 0.910936 0.525395 O\n0.848485 0.448380 0.189933 O\n0.178058 0.114995 0.524807 O\n0.511297 0.781677 0.858196 O\n0.961237 0.741591 0.189936 O\n0.293731 0.408996 0.523263 O\n0.627071 0.075641 0.856407 O\n0.991169 0.851077 0.000218 O\n0.325827 0.518127 0.335052 O\n0.657603 0.184118 0.666844 O\n0.008573 0.149903 0.001227 O\n0.341462 0.816478 0.334681 O\n0.673560 0.483068 0.668229 O\n0.007506 0.349740 0.998281 O\n0.342164 0.017526 0.333115 O\n0.675731 0.683941 0.666490 O\n0.991871 0.648463 0.998652 O\n0.324760 0.315343 0.332106 O\n0.659774 0.981506 0.665105 O\n0.168214 0.545540 0.091667 O\n0.502536 0.214633 0.424311 O\n0.836042 0.881155 0.757658 O\n0.740093 0.546139 0.091631 O\n0.074560 0.213197 0.425192 O\n0.408111 0.879701 0.758389 O\n0.407777 0.380507 0.758307 O\n0.741102 0.047544 0.091306 O\n0.075581 0.714765 0.423897 O\n0.834614 0.375294 0.757589 O\n0.167727 0.042575 0.090969 O\n0.500481 0.708953 0.424177 O\n0.832852 0.451443 0.909156 O\n0.165607 0.118273 0.242365 O\n0.498719 0.784371 0.575744 O\n0.257752 0.457535 0.909436 O\n0.592232 0.122905 0.242028 O\n0.925556 0.788866 0.575026 O\n0.593241 0.621175 0.241703 O\n0.925222 0.287978 0.574944 O\n0.258773 0.954672 0.908141 O\n0.165120 0.620540 0.241667 O\n0.497291 0.290162 0.575675 O\n0.830797 0.956989 0.909022 O\n0.763976 0.710756 0.918068 O\n0.098665 0.379434 0.250921 O\n0.430930 0.043566 0.584469 O\n0.316798 0.206352 0.917070 O\n0.649993 0.872861 0.250008 O\n0.983132 0.538628 0.583906 O\n0.234669 0.295180 0.082413 O\n0.569357 0.959353 0.415265 O\n0.902403 0.625764 0.748864 O\n0.683341 0.789520 0.083326 O\n0.016535 0.455949 0.416263 O\n0.350201 0.121389 0.749427 O\n0.386424 0.748867 0.000399 O\n0.720878 0.415782 0.333398 O\n0.052590 0.082392 0.666968 O\n0.612455 0.249050 0.999935 O\n0.946909 0.915135 0.332934 O\n0.280744 0.582091 0.666366 O\n",
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"elements": [
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"density": 3.5499017523894887,
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"volume": 1519.5809417443263,
"volume_molar": 6.932674490452798,
"formula_full": "Na6 Mg4 Mn8 Be12 Si18 Sn6 O78",
"formula_reduced": "Na3Mg2Mn4Be6Si9(SnO13)3",
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"energy": -985.49560977,
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"updated_at": "2021-11-28T01:37:54.645000Z",
"spacegroup": 5
},
{
"id": "mp-1201793",
"created_at": "2022-09-04T14:40:40.616272Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:34.543000Z",
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{
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"formula_full": "P4 H64 C18 N36 O24",
"formula_reduced": "P2H32C9(N3O2)6",
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},
{
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{
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{
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Br\n0.813881 0.920679 0.793397 Br\n0.012096 0.105151 0.871517 Br\n0.628483 0.733634 0.140579 Br\n0.627282 0.106798 0.920679 Br\n0.371517 0.266366 0.859421 Br\n0.606798 0.127282 0.420679 Br\n0.206603 0.520485 0.127282 Br\n0.593056 0.233634 0.605151 Br\n0.512096 0.640579 0.906944 Br\n0.359421 0.093056 0.487904 Br\n0.420679 0.606798 0.127282 Br\n0.394849 0.487904 0.628483 Br\n0.105151 0.733634 0.093056 Br\n0.553552 0.803552 0.607104 Br\n0.487904 0.628483 0.394849 Br\n0.406944 0.140579 0.012096 Br\n0.487904 0.359421 0.093056 Br\n0.920679 0.793397 0.813881 Br\n0.303552 0.750000 0.196448 Br\n0.793397 0.813881 0.920679 Br\n0.446448 0.196448 0.392896 Br\n0.686119 0.479515 0.106798 Br\n0.106798 0.920679 0.627282 Br\n0.894849 0.128483 0.987904 Br\n0.979515 0.293397 0.372718 Br\n0.233634 0.605151 0.593056 Br\n0.250000 0.803552 0.696448 Br\n0.627282 0.020485 0.706603 Br\n0.140579 0.012096 0.406944 Br\n0.140579 0.628483 0.733634 Br\n0.640579 0.906944 0.512096 Br\n0.020485 0.706603 0.627282 Br\n0.906944 0.894849 0.266366 Br\n0.093056 0.487904 0.359421 Br\n0.872718 0.793397 0.479515 Br\n0.946448 0.553552 0.250000 Br\n0.859421 0.371517 0.266366 Br\n0.127282 0.206603 0.520485 Br\n0.359421 0.766366 0.871517 Br\n0.579321 0.393202 0.872718 Br\n0.250000 0.946448 0.553552 Br\n0.393202 0.020485 0.813881 Br\n0.420679 0.313881 0.293397 Br\n0.766366 0.871517 0.359421 Br\n0.893202 0.079321 0.372718 Br\n0.906944 0.512096 0.640579 Br\n0.012096 0.406944 0.140579 Br\n0.372718 0.979515 0.293397 Br\n0.813881 0.393202 0.020485 Br\n0.128483 0.640579 0.233634 Br\n0.803552 0.607104 0.553552 Br\n0.206603 0.186119 0.079321 Br\n0.394849 0.406944 0.766366 Br\n0.079321 0.206603 0.186119 Br\n0.293397 0.420679 0.313881 Br\n0.979515 0.186119 0.606798 Br\n0.313881 0.520485 0.893202 Br\n0.920679 0.627282 0.106798 Br\n0.892896 0.696448 0.946448 Br\n0.079321 0.372718 0.893202 Br\n0.196448 0.392896 0.446448 Br\n0.479515 0.872718 0.793397 Br\n0.859421 0.987904 0.593056 Br\n0.579321 0.686119 0.706603 Br\n0.640579 0.233634 0.128483 Br\n0.520485 0.893202 0.313881 Br\n0.127282 0.420679 0.606798 Br\n0.766366 0.394849 0.406944 Br\n0.987904 0.894849 0.128483 Br\n0.706603 0.627282 0.020485 Br\n0.696448 0.250000 0.803552 Br\n0.266366 0.859421 0.371517 Br\n0.606798 0.979515 0.186119 Br\n0.733634 0.140579 0.628483 Br\n0.233634 0.128483 0.640579 Br\n0.186119 0.079321 0.206603 Br\n0.313881 0.293397 0.420679 Br\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
"density_atomic": 0.03279221343637781,
"volume": 5123.167435035977,
"volume_molar": 18.364544899306434,
"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
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"energy": -982.27182573,
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"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
},
{
"id": "mp-1099862",
"created_at": "2022-09-04T14:43:53.170464Z",
"structure_string": "Ba4 Sr28 Fe24 Co8 O80\n1.0\n-0.027762 0.012774 11.080033\n11.463326 -0.008051 -0.028594\n-5.728910 16.086266 -5.508440\nBa Sr Fe Co O\n4 28 24 8 80\ndirect\n0.308674 0.062931 0.114778 Ba\n0.309727 0.561759 0.113579 Ba\n0.808251 0.061211 0.114240 Ba\n0.056132 0.799771 0.113736 Ba\n0.309328 0.062993 0.608184 Sr\n0.305781 0.564062 0.608885 Sr\n0.802527 0.062276 0.608239 Sr\n0.806797 0.563298 0.109200 Sr\n0.805869 0.564099 0.608919 Sr\n0.198372 0.438014 0.391960 Sr\n0.197954 0.436193 0.889193 Sr\n0.202870 0.937482 0.394471 Sr\n0.199515 0.935755 0.888818 Sr\n0.697116 0.436595 0.391357 Sr\n0.696420 0.435478 0.888468 Sr\n0.695376 0.938681 0.393145 Sr\n0.692153 0.933350 0.888323 Sr\n0.056997 0.295534 0.108726 Sr\n0.055613 0.293963 0.609248 Sr\n0.055326 0.796535 0.609133 Sr\n0.556407 0.297719 0.108125 Sr\n0.556346 0.290843 0.608204 Sr\n0.558495 0.794051 0.109431 Sr\n0.557059 0.798138 0.608884 Sr\n0.448041 0.204805 0.395279 Sr\n0.450262 0.207859 0.888682 Sr\n0.448032 0.707810 0.394615 Sr\n0.447216 0.704367 0.888535 Sr\n0.949549 0.206881 0.393929 Sr\n0.944238 0.205771 0.887638 Sr\n0.949117 0.704317 0.392798 Sr\n0.942390 0.699233 0.888056 Sr\n0.003654 0.998988 0.499285 Fe\n0.004702 0.500779 0.501284 Fe\n0.504869 0.500511 0.501483 Fe\n0.251519 0.246997 0.992132 Fe\n0.255892 0.249553 0.500854 Fe\n0.256473 0.752305 0.501968 Fe\n0.752959 0.248484 0.499688 Fe\n0.752544 0.751062 0.498777 Fe\n0.114889 0.097201 0.258918 Fe\n0.107156 0.089840 0.748065 Fe\n0.106111 0.588955 0.252420 Fe\n0.106715 0.588787 0.747764 Fe\n0.614832 0.095106 0.256009 Fe\n0.606432 0.088825 0.747153 Fe\n0.615074 0.593129 0.255250 Fe\n0.605196 0.587699 0.746204 Fe\n0.360567 0.410208 0.253801 Fe\n0.356364 0.408101 0.746580 Fe\n0.368212 0.913480 0.258543 Fe\n0.356208 0.909100 0.747201 Fe\n0.858648 0.411707 0.251430 Fe\n0.855778 0.407374 0.746761 Fe\n0.859204 0.907242 0.256338 Fe\n0.856421 0.908898 0.747625 Fe\n0.998177 0.994526 0.985266 Co\n0.001128 0.495827 0.996201 Co\n0.500045 0.997591 0.993320 Co\n0.504824 0.999152 0.500013 Co\n0.503620 0.498358 0.995572 Co\n0.252715 0.741495 0.989294 Co\n0.751418 0.253416 0.998562 Co\n0.746825 0.744175 0.991730 Co\n0.125372 0.122803 0.493214 O\n0.124006 0.124040 0.987683 O\n0.124889 0.622414 0.493157 O\n0.129663 0.630322 0.988301 O\n0.623581 0.121181 0.493297 O\n0.632749 0.132187 0.989898 O\n0.625169 0.622278 0.492514 O\n0.628745 0.627446 0.990961 O\n0.127730 0.371890 0.001135 O\n0.132102 0.379510 0.509036 O\n0.114535 0.884777 0.999255 O\n0.133567 0.877380 0.508835 O\n0.629915 0.384977 0.006827 O\n0.633273 0.377954 0.508772 O\n0.623954 0.874390 0.003027 O\n0.631251 0.878949 0.508653 O\n0.377073 0.118504 0.493582 O\n0.375017 0.121635 0.989034 O\n0.374664 0.620450 0.493118 O\n0.379613 0.615037 0.988386 O\n0.875173 0.120346 0.493654 O\n0.881954 0.106361 0.988232 O\n0.875605 0.619544 0.493456 O\n0.870381 0.612026 0.987295 O\n0.380213 0.374257 0.001334 O\n0.383748 0.381980 0.510644 O\n0.369612 0.867786 0.001846 O\n0.384476 0.881317 0.508794 O\n0.874875 0.366253 0.003286 O\n0.883723 0.381962 0.509422 O\n0.866762 0.864451 0.999191 O\n0.883133 0.880873 0.510253 O\n0.084732 0.106817 0.153001 O\n0.082148 0.093297 0.639691 O\n0.074351 0.587032 0.143041 O\n0.080968 0.594649 0.639385 O\n0.583077 0.106305 0.149664 O\n0.577655 0.088378 0.636674 O\n0.589952 0.602207 0.149091 O\n0.580274 0.594374 0.638012 O\n0.440677 0.403579 0.362462 O\n0.441624 0.400630 0.852301 O\n0.445608 0.910159 0.368665 O\n0.439376 0.901030 0.853580 O\n0.942253 0.406426 0.360418 O\n0.939456 0.400627 0.852770 O\n0.941481 0.905797 0.366070 O\n0.938707 0.900472 0.854754 O\n0.334183 0.308077 0.142420 O\n0.329631 0.295242 0.637572 O\n0.342265 0.807222 0.149890 O\n0.329915 0.796561 0.637825 O\n0.834873 0.305482 0.141534 O\n0.829423 0.294252 0.637997 O\n0.829234 0.796300 0.147980 O\n0.829574 0.795983 0.639172 O\n0.196110 0.210649 0.367926 O\n0.191283 0.202819 0.856617 O\n0.192052 0.703942 0.360810 O\n0.190664 0.703127 0.855690 O\n0.699121 0.206877 0.365920 O\n0.689480 0.204056 0.853396 O\n0.697570 0.706562 0.365266 O\n0.687499 0.701988 0.853833 O\n0.447682 0.065280 0.262317 O\n0.433571 0.061181 0.748225 O\n0.446026 0.562658 0.261085 O\n0.432304 0.561159 0.747310 O\n0.945853 0.057136 0.260797 O\n0.933543 0.060740 0.748218 O\n0.932109 0.565842 0.253133 O\n0.933342 0.560339 0.747675 O\n0.185564 0.438301 0.251617 O\n0.183181 0.437747 0.748171 O\n0.199045 0.950517 0.260399 O\n0.183328 0.938130 0.748541 O\n0.685400 0.437765 0.251643 O\n0.682210 0.437183 0.747313 O\n0.686127 0.940783 0.252857 O\n0.683856 0.938399 0.748909 O\n",
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"density": 4.9523390068172795,
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"volume_molar": 8.545857418619866,
"formula_full": "Ba4 Sr28 Fe24 Co8 O80",
"formula_reduced": "BaSr7Fe6(CoO10)2",
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"energy": -1040.23679031,
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"updated_at": "2021-11-28T01:36:22.917000Z",
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},
{
"id": "mp-1245543",
"created_at": "2022-09-04T14:43:55.277807Z",
"structure_string": "Ti24 C24 N56\n1.0\n6.296254 0.000000 0.000000\n0.000000 12.144804 0.000000\n0.000000 0.000000 15.564956\nTi C N\n24 24 56\ndirect\n0.305922 0.546078 0.104645 Ti\n0.194078 0.453922 0.604645 Ti\n0.805922 0.953922 0.895355 Ti\n0.694078 0.046078 0.395355 Ti\n0.367888 0.649346 0.329051 Ti\n0.132112 0.350654 0.829051 Ti\n0.867888 0.850654 0.670949 Ti\n0.632112 0.149346 0.170949 Ti\n0.532715 0.411485 0.213458 Ti\n0.967285 0.588515 0.713458 Ti\n0.032715 0.088515 0.786542 Ti\n0.467285 0.911485 0.286542 Ti\n0.640827 0.691520 0.193165 Ti\n0.859173 0.308480 0.693165 Ti\n0.140827 0.808480 0.806835 Ti\n0.359173 0.191520 0.306835 Ti\n0.614881 0.505108 0.964333 Ti\n0.885119 0.494892 0.464333 Ti\n0.114881 0.994892 0.035667 Ti\n0.385119 0.005108 0.535667 Ti\n0.815344 0.728470 0.414555 Ti\n0.684656 0.271530 0.914555 Ti\n0.315344 0.771530 0.585445 Ti\n0.184656 0.228470 0.085445 Ti\n0.993472 0.920974 0.494080 C\n0.506528 0.079026 0.994080 C\n0.493472 0.579026 0.505920 C\n0.006528 0.420974 0.005920 C\n0.484386 0.859465 0.481314 C\n0.015614 0.140535 0.981314 C\n0.984386 0.640535 0.518686 C\n0.515614 0.359465 0.018686 C\n0.283117 0.401217 0.394283 C\n0.216883 0.598783 0.894283 C\n0.783117 0.098783 0.605717 C\n0.716883 0.901217 0.105717 C\n0.855169 0.719469 0.947905 C\n0.644831 0.280531 0.447905 C\n0.355169 0.780531 0.052095 C\n0.144831 0.219469 0.552095 C\n0.082869 0.755877 0.223938 C\n0.417131 0.244123 0.723938 C\n0.582869 0.744123 0.776062 C\n0.917131 0.255877 0.276062 C\n0.897970 0.550990 0.289256 C\n0.602030 0.449010 0.789256 C\n0.397970 0.949010 0.710744 C\n0.102030 0.050990 0.210744 C\n0.577038 0.579718 0.432862 N\n0.922962 0.420282 0.932862 N\n0.077038 0.920282 0.567138 N\n0.422962 0.079718 0.067138 N\n0.908602 0.917205 0.423209 N\n0.591398 0.082795 0.923209 N\n0.408602 0.582795 0.576791 N\n0.091398 0.417205 0.076791 N\n0.604364 0.778469 0.504524 N\n0.895636 0.221531 0.004524 N\n0.104364 0.721531 0.495476 N\n0.395636 0.278469 0.995476 N\n0.449694 0.933394 0.418729 N\n0.050306 0.066606 0.918729 N\n0.949694 0.566606 0.581271 N\n0.550306 0.433394 0.081271 N\n0.381235 0.371916 0.330060 N\n0.118765 0.628084 0.830060 N\n0.881235 0.128084 0.669940 N\n0.618765 0.871916 0.169940 N\n0.182936 0.429628 0.458601 N\n0.317064 0.570372 0.958601 N\n0.682936 0.070372 0.541399 N\n0.817064 0.929628 0.041399 N\n0.423906 0.701011 0.095029 N\n0.076094 0.298989 0.595029 N\n0.923906 0.798989 0.904971 N\n0.576094 0.201011 0.404971 N\n0.791284 0.641055 0.987493 N\n0.708716 0.358945 0.487493 N\n0.291284 0.858945 0.012507 N\n0.208716 0.141055 0.512507 N\n0.957763 0.720805 0.171274 N\n0.542237 0.279195 0.671274 N\n0.457763 0.779195 0.828726 N\n0.042237 0.220805 0.328726 N\n0.217477 0.785565 0.278224 N\n0.282523 0.214435 0.778224 N\n0.717477 0.714435 0.721776 N\n0.782523 0.285565 0.221776 N\n0.792224 0.518839 0.229205 N\n0.707776 0.481161 0.729205 N\n0.292224 0.981161 0.770795 N\n0.207776 0.018839 0.270795 N\n0.502237 0.410909 0.852246 N\n0.997763 0.589091 0.352246 N\n0.002237 0.089091 0.147754 N\n0.497763 0.910909 0.647754 N\n0.621321 0.747418 0.311603 N\n0.878679 0.252582 0.811603 N\n0.121321 0.752582 0.688397 N\n0.378679 0.247418 0.188397 N\n0.386411 0.566421 0.227764 N\n0.113589 0.433579 0.727764 N\n0.886411 0.933579 0.772236 N\n0.613589 0.066421 0.272236 N\n",
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],
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"density": 3.099295871281708,
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"volume": 1190.2019224071087,
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"formula_full": "Ti24 C24 N56",
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"energy": -938.18740692,
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"updated_at": "2021-11-28T01:36:40.157000Z",
"spacegroup": 19
}
]
}