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"elements": [
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"density": 0.9295903798215616,
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"formula_full": "Si20 H114 C38",
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"updated_at": "2021-11-28T01:34:27.459000Z",
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},
{
"id": "mp-1180044",
"created_at": "2022-09-04T14:43:07.654009Z",
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"updated_at": "2021-11-28T01:36:04.387000Z",
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{
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"created_at": "2022-09-04T14:45:30.809591Z",
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Cu\n0.616893 0.039238 0.416131 Cu\n0.283559 0.376892 0.960762 Cu\n0.350044 0.869249 0.458420 Cu\n0.016711 0.589171 0.130751 Cu\n0.683377 0.541580 0.410829 Cu\n0.691899 0.706554 0.247375 Cu\n0.358566 0.540821 0.293446 Cu\n0.025232 0.752625 0.459179 Cu\n0.922514 0.757623 0.799232 Cu\n0.589181 0.041610 0.242377 Cu\n0.255847 0.200768 0.958390 Cu\n0.466196 0.706537 0.848055 Cu\n0.132863 0.141518 0.293463 Cu\n0.799529 0.151945 0.858482 Cu\n0.986310 0.248124 0.281976 Cu\n0.652977 0.033851 0.751876 Cu\n0.319643 0.718024 0.966149 Cu\n0.520986 0.713521 0.194349 Cu\n0.187653 0.480828 0.286479 Cu\n0.854319 0.805651 0.519172 Cu\n0.679807 0.538735 0.905688 Cu\n0.346474 0.366953 0.461265 Cu\n0.013140 0.094312 0.633047 Cu\n0.798126 0.818938 0.191210 Cu\n0.464793 0.372272 0.181062 Cu\n0.131459 0.808790 0.627728 Cu\n0.352103 0.538319 0.794238 Cu\n0.018770 0.255918 0.461681 Cu\n0.685436 0.205762 0.744082 Cu\n0.678210 0.865333 0.575455 Cu\n0.344877 0.710122 0.134667 Cu\n0.011543 0.424545 0.289878 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"updated_at": "2021-11-28T01:37:03.137000Z",
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},
{
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"created_at": "2022-09-04T14:39:42.178936Z",
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"updated_at": "2021-11-28T01:34:34.657000Z",
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},
{
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H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
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"elements": [
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],
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"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
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"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
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"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"id": "mp-1196240",
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C\n0.784727 0.445085 0.197940 C\n0.445085 0.784727 0.697940 C\n0.215273 0.554915 0.802060 C\n0.251235 0.753027 0.143113 N\n0.246973 0.748765 0.356887 N\n0.748765 0.246973 0.856887 N\n0.753027 0.251235 0.643113 N\n0.306828 0.461349 0.280423 N\n0.538651 0.693172 0.219577 N\n0.693172 0.538651 0.719577 N\n0.461349 0.306828 0.780423 N\n",
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"volume_molar": 7.24276669877713,
"formula_full": "U2 Si16 H112 C32 N8",
"formula_reduced": "USi8H56(C4N)4",
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"energy": -897.32767125,
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"updated_at": "2021-11-28T01:34:28.622000Z",
"spacegroup": 15
},
{
"id": "mp-1196830",
"created_at": "2022-09-04T14:41:49.416639Z",
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0.070848 O\n0.066942 0.189450 0.166531 O\n0.169406 0.446176 0.524774 O\n0.187104 0.477699 0.196511 O\n0.365446 0.745212 0.404182 O\n0.282562 0.482419 0.644329 O\n0.379766 0.634554 0.737515 O\n0.330239 0.549938 0.977599 O\n0.450062 0.780300 0.644266 O\n0.481015 0.837780 0.006304 O\n0.356765 0.518985 0.339638 O\n0.156450 0.135435 0.670907 O\n0.213443 0.205265 0.017348 O\n0.272139 0.345598 0.800673 O\n0.323246 0.404432 0.121973 O\n0.517581 0.800144 0.310996 O\n0.189450 0.122508 0.333197 O\n0.296044 0.308878 0.467693 O\n0.312277 0.319189 0.228620 O\n0.522301 0.709404 0.863177 O\n0.595568 0.918814 0.788640 O\n0.553824 0.723229 0.191440 O\n0.359178 0.310422 0.920139 O\n0.680811 0.993088 0.895286 O\n0.492248 0.655549 0.514282 O\n0.356547 0.262598 0.586857 O\n0.654402 0.926541 0.467340 O\n0.691122 0.987166 0.134360 O\n0.308878 0.012834 0.634360 O\n0.345598 0.073459 0.967340 O\n0.643453 0.737402 0.086857 O\n0.507752 0.344451 0.014282 O\n0.319189 0.006912 0.395286 O\n0.640822 0.689578 0.420139 O\n0.446176 0.276771 0.691440 O\n0.404432 0.081186 0.288640 O\n0.477699 0.290596 0.363177 O\n0.687723 0.680811 0.728620 O\n0.703956 0.691122 0.967693 O\n0.810550 0.877492 0.833197 O\n0.482419 0.199856 0.810996 O\n0.676754 0.595568 0.621973 O\n0.727861 0.654402 0.300673 O\n0.786557 0.794735 0.517348 O\n0.843550 0.864565 0.170907 O\n0.643235 0.481015 0.839638 O\n0.518985 0.162220 0.506304 O\n0.549938 0.219700 0.144266 O\n0.669761 0.450062 0.477599 O\n0.620234 0.365446 0.237515 O\n0.717438 0.517581 0.144329 O\n0.634554 0.254788 0.904182 O\n0.812896 0.522301 0.696511 O\n0.830594 0.553824 0.024774 O\n0.933058 0.810550 0.666531 O\n0.745212 0.379766 0.570848 O\n0.978985 0.843550 0.004240 O\n0.906050 0.643453 0.920190 O\n0.991822 0.786557 0.350682 O\n0.836699 0.492248 0.347615 O\n0.655549 0.163301 0.680948 O\n0.951244 0.640822 0.253473 O\n0.709404 0.187104 0.029844 O\n0.780300 0.330239 0.810933 O\n0.723229 0.169406 0.358107 O\n0.800144 0.282562 0.477662 O\n0.837780 0.356765 0.172971 O\n0.689578 0.048756 0.586806 O\n0.737402 0.093950 0.253524 O\n0.918814 0.323246 0.955307 O\n0.926541 0.272139 0.634006 O\n0.794735 0.008178 0.684015 O\n0.877492 0.066942 0.999864 O\n0.993088 0.312277 0.061953 O\n0.864565 0.021015 0.337574 O\n0.987166 0.296044 0.301026 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.3389262994104048,
"density_atomic": 0.08763844299985236,
"volume": 1916.966963918825,
"volume_molar": 6.871574338683932,
"formula_full": "Li24 Ni24 P24 O96",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -1166.04376583,
"energy_per_atom": -6.9407367013690475,
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"energy_uncorrected": -1039.10776583,
"band_gap": 3.4608,
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"is_magnetic": true,
"total_magnetization": 47.9998801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.817000Z",
"spacegroup": 170
},
{
"id": "mp-1096979",
"created_at": "2022-09-04T14:42:19.038942Z",
"structure_string": "Na24 V24 Zn24 O96\n1.0\n0.000000 0.000000 -8.280319\n-9.332732 -16.164382 0.000000\n-9.332565 16.164286 0.000000\nNa V Zn O\n24 24 24 96\ndirect\n0.569008 0.184208 0.330728 Na\n0.568996 0.669269 0.853485 Na\n0.569016 0.146516 0.815779 Na\n0.069008 0.815792 0.669272 Na\n0.068996 0.330731 0.146515 Na\n0.069016 0.853484 0.184221 Na\n0.577229 0.001206 0.521326 Na\n0.577224 0.478683 0.479887 Na\n0.577203 0.520114 0.998791 Na\n0.077229 0.998794 0.478674 Na\n0.077224 0.521317 0.520113 Na\n0.077203 0.479886 0.001209 Na\n0.578989 0.807841 0.141883 Na\n0.578981 0.858119 0.665966 Na\n0.579028 0.334036 0.192165 Na\n0.078989 0.192159 0.858117 Na\n0.078981 0.141881 0.334034 Na\n0.079028 0.665964 0.807835 Na\n0.090049 0.000001 0.999998 Na\n0.590049 0.999999 0.000002 Na\n0.060653 0.333381 0.666679 Na\n0.560653 0.666619 0.333321 Na\n0.556700 0.333357 0.666681 Na\n0.056700 0.666643 0.333319 Na\n0.805440 0.003463 0.331322 V\n0.805403 0.668667 0.672150 V\n0.805326 0.327866 0.996534 V\n0.305440 0.996537 0.668678 V\n0.305403 0.331333 0.327850 V\n0.305326 0.672134 0.003466 V\n0.352333 0.161100 0.510660 V\n0.352298 0.489315 0.650419 V\n0.352280 0.349592 0.838899 V\n0.852333 0.838900 0.489340 V\n0.852298 0.510685 0.349581 V\n0.852280 0.650408 0.161101 V\n0.374849 0.985830 0.160697 V\n0.374869 0.839316 0.825138 V\n0.374871 0.174874 0.014185 V\n0.874849 0.014170 0.839303 V\n0.874869 0.160684 0.174862 V\n0.874871 0.825126 0.985815 V\n0.850908 0.174568 0.679423 V\n0.850855 0.320617 0.495125 V\n0.850850 0.504869 0.825465 V\n0.350908 0.825432 0.320577 V\n0.350855 0.679383 0.504875 V\n0.350850 0.495131 0.174535 V\n0.781474 0.987143 0.155454 Zn\n0.781488 0.844537 0.831689 Zn\n0.781475 0.168311 0.012843 Zn\n0.281474 0.012857 0.844546 Zn\n0.281488 0.155463 0.168311 Zn\n0.281475 0.831689 0.987157 Zn\n0.365341 0.335202 0.999631 Zn\n0.365374 0.000345 0.335566 Zn\n0.365375 0.664431 0.664805 Zn\n0.865341 0.664798 0.000369 Zn\n0.865374 0.999655 0.664434 Zn\n0.865375 0.335569 0.335195 Zn\n0.759953 0.826954 0.318657 Zn\n0.759926 0.681351 0.508317 Zn\n0.759907 0.491684 0.173039 Zn\n0.259953 0.173046 0.681343 Zn\n0.259926 0.318649 0.491683 Zn\n0.259907 0.508316 0.826961 Zn\n0.762949 0.163082 0.505237 Zn\n0.762923 0.494772 0.657840 Zn\n0.762895 0.342182 0.836946 Zn\n0.262949 0.836918 0.494763 Zn\n0.262923 0.505228 0.342160 Zn\n0.262895 0.657818 0.163054 Zn\n0.274273 0.951275 0.066077 O\n0.274298 0.933928 0.885205 O\n0.274299 0.114796 0.048728 O\n0.774273 0.048725 0.933923 O\n0.774298 0.066072 0.114795 O\n0.774299 0.885204 0.951272 O\n0.063593 0.140093 0.201125 O\n0.063589 0.798857 0.938956 O\n0.063572 0.061041 0.859909 O\n0.563593 0.859907 0.798875 O\n0.563589 0.201143 0.061044 O\n0.563572 0.938959 0.140091 O\n0.872317 0.900882 0.288875 O\n0.872322 0.711131 0.612009 O\n0.872300 0.387989 0.099126 O\n0.372317 0.099118 0.711125 O\n0.372322 0.288869 0.387991 O\n0.372300 0.612011 0.900874 O\n0.889534 0.064873 0.430224 O\n0.889543 0.569776 0.634646 O\n0.889509 0.365370 0.935143 O\n0.389534 0.935127 0.569776 O\n0.389543 0.430224 0.365354 O\n0.389509 0.634630 0.064857 O\n0.403548 0.092481 0.209579 O\n0.403567 0.790421 0.882913 O\n0.403553 0.117105 0.907524 O\n0.903548 0.907519 0.790421 O\n0.903567 0.209579 0.117087 O\n0.903553 0.882895 0.092476 O\n0.305139 0.616904 0.548166 O\n0.305125 0.451841 0.068754 O\n0.305194 0.931213 0.383071 O\n0.805139 0.383096 0.451834 O\n0.805125 0.548159 0.931246 O\n0.805194 0.068787 0.616929 O\n0.343444 0.268893 0.556186 O\n0.343386 0.443795 0.712693 O\n0.343411 0.287320 0.731104 O\n0.843444 0.731107 0.443814 O\n0.843386 0.556205 0.287307 O\n0.843411 0.712680 0.268896 O\n0.847956 0.222675 0.619495 O\n0.847938 0.380514 0.603140 O\n0.847874 0.396844 0.777343 O\n0.347956 0.777325 0.380505 O\n0.347938 0.619486 0.396860 O\n0.347874 0.603156 0.222657 O\n0.267835 0.960215 0.226140 O\n0.267850 0.773866 0.734091 O\n0.267832 0.265919 0.039789 O\n0.767835 0.039785 0.773860 O\n0.767850 0.226134 0.265909 O\n0.767832 0.734082 0.960211 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O\n0.723863 0.561346 0.435323 O\n0.723846 0.564664 0.126014 O\n0.723934 0.873975 0.438673 O\n0.044801 0.870272 0.478803 O\n0.044747 0.521226 0.391478 O\n0.044738 0.608502 0.129722 O\n0.544801 0.129728 0.521197 O\n0.544747 0.478774 0.608522 O\n0.544738 0.391498 0.870278 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
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"V",
"Zn",
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],
"chemical_system": "Na-O-V-Zn",
"density": 3.2436860935326743,
"density_atomic": 0.06724647021579708,
"volume": 2498.2723920063036,
"volume_molar": 8.95532619135944,
"formula_full": "Na24 V24 Zn24 O96",
"formula_reduced": "NaVZnO4",
"formula_anonymous": "ABCD4",
"energy": -1125.64793891,
"energy_per_atom": -6.700285350654762,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1018.89593891,
"band_gap": 3.3573000000000004,
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"total_magnetization": 0.0043077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.267000Z",
"spacegroup": 173
}
]
}