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{
"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 O\n0.714811 0.223143 0.761920 O\n0.714780 0.238079 0.461197 O\n0.714774 0.538800 0.776874 O\n0.214811 0.776857 0.238080 O\n0.214780 0.761921 0.538803 O\n0.214774 0.461200 0.223126 O\n0.798655 0.710079 0.116132 O\n0.798678 0.883886 0.593988 O\n0.798677 0.406033 0.289898 O\n0.298655 0.289921 0.883868 O\n0.298678 0.116114 0.406012 O\n0.298677 0.593967 0.710102 O\n0.364226 0.775677 0.044521 O\n0.364259 0.955491 0.731173 O\n0.364256 0.268836 0.224320 O\n0.864226 0.224323 0.955479 O\n0.864259 0.044509 0.268827 O\n0.864256 0.731164 0.775680 O\n0.038440 0.273556 0.460663 O\n0.038417 0.539312 0.812856 O\n0.038478 0.187171 0.726476 O\n0.538440 0.726444 0.539337 O\n0.538417 0.460688 0.187144 O\n0.538478 0.812829 0.273524 O\n0.599445 0.006528 0.337128 O\n0.599475 0.662854 0.669395 O\n0.599461 0.330617 0.993477 O\n0.099445 0.993472 0.662872 O\n0.099475 0.337146 0.330605 O\n0.099461 0.669383 0.006523 O\n0.223863 0.438654 0.564677 O\n0.223846 0.435336 0.873986 O\n0.223934 0.126025 0.561327 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": [
"Na",
"V",
"Zn",
"O"
],
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.89593891,
"band_gap": 3.3573000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.267000Z",
"spacegroup": 173
},
{
"id": "mp-680706",
"created_at": "2022-09-04T14:46:08.885922Z",
"structure_string": "Y26 Sn62 Pd80\n1.0\n20.213444 0.000000 0.000000\n-10.106722 17.505355 0.000000\n0.000000 0.000000 9.393005\nY Sn Pd\n26 62 80\ndirect\n0.576806 0.153613 0.500000 Y\n0.423194 0.576806 0.500000 Y\n0.846387 0.423194 0.500000 Y\n0.513817 0.756909 0.000000 Y\n0.729248 0.000000 0.710910 Y\n0.729248 0.000000 0.289090 Y\n0.243091 0.486183 0.000000 Y\n0.000000 0.000000 0.208675 Y\n0.270752 0.000000 0.289090 Y\n0.153613 0.576806 0.500000 Y\n0.243091 0.756909 0.000000 Y\n0.576806 0.423194 0.500000 Y\n0.729248 0.729248 0.710910 Y\n0.270752 0.270752 0.289090 Y\n0.270752 0.000000 0.710910 Y\n0.000000 0.729248 0.710910 Y\n0.000000 0.729248 0.289090 Y\n0.000000 0.270752 0.289090 Y\n0.756909 0.513817 0.000000 Y\n0.270752 0.270752 0.710910 Y\n0.756909 0.243091 0.000000 Y\n0.000000 0.270752 0.710910 Y\n0.729248 0.729248 0.289090 Y\n0.423194 0.846387 0.500000 Y\n0.486183 0.243091 0.000000 Y\n0.000000 0.000000 0.791325 Y\n0.822681 0.645362 0.768307 Sn\n0.607047 0.214095 0.813829 Sn\n0.607047 0.214095 0.186171 Sn\n0.392953 0.607047 0.186171 Sn\n0.125924 0.411320 0.500000 Sn\n0.000000 0.500000 0.739792 Sn\n0.177319 0.822681 0.231693 Sn\n0.354638 0.177319 0.231693 Sn\n0.500000 0.000000 0.260208 Sn\n0.000000 0.161989 0.000000 Sn\n0.285396 0.411320 0.500000 Sn\n0.822681 0.645362 0.231693 Sn\n0.714604 0.125924 0.500000 Sn\n0.161989 0.161989 0.000000 Sn\n0.588680 0.714604 0.500000 Sn\n0.214095 0.607047 0.186171 Sn\n0.854057 0.000000 0.500000 Sn\n0.000000 0.500000 0.260208 Sn\n0.333333 0.666667 0.500000 Sn\n0.607047 0.392953 0.186171 Sn\n0.838011 0.000000 0.000000 Sn\n0.854057 0.854057 0.500000 Sn\n0.822681 0.177319 0.231693 Sn\n0.645362 0.822681 0.768307 Sn\n0.607047 0.392953 0.813829 Sn\n0.145943 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Sn\n0.411320 0.285396 0.500000 Sn\n0.500000 0.000000 0.739792 Sn\n0.354638 0.177319 0.768307 Sn\n0.785905 0.392953 0.186171 Sn\n1.000000 0.854057 0.500000 Sn\n1.000000 0.838011 0.000000 Sn\n0.145943 0.145943 0.500000 Sn\n0.392953 0.607047 0.813829 Sn\n0.500000 0.500000 0.739792 Sn\n0.822681 0.177319 0.768307 Sn\n0.125924 0.714604 0.500000 Sn\n0.838011 0.838011 0.000000 Sn\n0.874076 0.285396 0.500000 Sn\n0.392953 0.785905 0.186171 Sn\n0.000000 0.612753 0.000000 Sn\n0.177319 0.354638 0.231693 Sn\n0.000000 0.145943 0.500000 Sn\n0.500000 0.500000 0.260208 Sn\n0.387247 0.000000 0.000000 Sn\n0.645362 0.822681 0.231693 Sn\n0.177319 0.354638 0.768307 Sn\n0.392953 0.785905 0.813829 Sn\n0.214095 0.607047 0.813829 Sn\n0.785905 0.392953 0.813829 Sn\n0.588680 0.874076 0.500000 Sn\n0.714604 0.588680 0.500000 Sn\n0.411320 0.125924 0.500000 Sn\n0.177319 0.822681 0.768307 Sn\n0.387247 0.387247 0.000000 Sn\n0.874076 0.588680 0.500000 Sn\n0.161989 0.000000 0.000000 Sn\n0.285396 0.874076 0.500000 Sn\n0.612753 0.612753 0.000000 Sn\n0.612753 0.000000 0.000000 Sn\n1.000000 0.387247 0.000000 Sn\n0.105767 0.658417 0.778894 Pd\n0.260452 0.739548 0.652819 Pd\n0.739548 0.260452 0.347181 Pd\n0.320715 0.235720 0.000000 Pd\n0.577060 0.000000 0.500000 Pd\n0.447350 0.341583 0.221106 Pd\n0.479096 0.739548 0.652819 Pd\n0.089110 0.544555 0.000000 Pd\n0.544555 0.455445 0.000000 Pd\n0.260452 0.739548 0.347181 Pd\n0.915005 0.679285 0.000000 Pd\n0.824896 0.912448 0.243298 Pd\n0.658417 0.552650 0.221106 Pd\n0.912448 0.087552 0.756702 Pd\n0.894233 0.341583 0.778894 Pd\n0.739548 0.479096 0.347181 Pd\n0.552650 0.658417 0.221106 Pd\n0.084995 0.764280 0.000000 Pd\n0.658417 0.105767 0.221106 Pd\n0.739548 0.479096 0.652819 Pd\n0.679285 0.764280 0.000000 Pd\n0.142114 0.857886 0.500000 Pd\n0.912448 0.824896 0.243298 Pd\n0.260452 0.520904 0.652819 Pd\n0.552650 0.658417 0.778894 Pd\n0.764280 0.679285 0.000000 Pd\n0.894233 0.341583 0.221106 Pd\n0.658417 0.552650 0.778894 Pd\n0.520904 0.260452 0.347181 Pd\n0.087552 0.175104 0.756702 Pd\n0.087552 0.175104 0.243298 Pd\n0.857886 0.715772 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.142114 0.284228 0.500000 Pd\n0.455445 0.910890 0.000000 Pd\n0.824896 0.912448 0.756702 Pd\n0.912448 0.087552 0.243298 Pd\n0.455445 0.544555 0.000000 Pd\n0.260452 0.520904 0.347181 Pd\n0.658417 0.105767 0.778894 Pd\n0.912448 0.824896 0.756702 Pd\n0.175104 0.087552 0.756702 Pd\n0.520904 0.260452 0.652819 Pd\n0.341583 0.894233 0.221106 Pd\n0.577060 0.577060 0.500000 Pd\n0.235720 0.915005 0.000000 Pd\n0.320715 0.084995 0.000000 Pd\n0.000000 0.422940 0.500000 Pd\n0.857886 0.142114 0.500000 Pd\n0.422940 0.422940 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.175104 0.087552 0.243298 Pd\n0.422940 0.000000 0.500000 Pd\n0.715772 0.857886 0.500000 Pd\n0.087552 0.912448 0.243298 Pd\n0.544555 0.089110 0.000000 Pd\n0.341583 0.447350 0.221106 Pd\n0.084995 0.320715 0.000000 Pd\n0.341583 0.894233 0.778894 Pd\n0.764280 0.084995 0.000000 Pd\n0.447350 0.105767 0.221106 Pd\n0.447350 0.341583 0.778894 Pd\n0.284228 0.142114 0.500000 Pd\n0.341583 0.447350 0.778894 Pd\n0.679285 0.915005 0.000000 Pd\n0.447350 0.105767 0.778894 Pd\n0.894233 0.552650 0.778894 Pd\n0.739548 0.260452 0.652819 Pd\n0.105767 0.658417 0.221106 Pd\n0.235720 0.320715 0.000000 Pd\n0.552650 0.894233 0.221106 Pd\n0.087552 0.912448 0.756702 Pd\n0.105767 0.447350 0.221106 Pd\n0.105767 0.447350 0.778894 Pd\n0.915005 0.235720 0.000000 Pd\n0.552650 0.894233 0.778894 Pd\n0.894233 0.552650 0.221106 Pd\n0.000000 0.577060 0.500000 Pd\n0.479096 0.739548 0.347181 Pd\n0.910890 0.455445 0.000000 Pd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Y",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn-Y",
"density": 9.0855395097582,
"density_atomic": 0.05054677945539956,
"volume": 3323.653886757245,
"volume_molar": 11.913994966412636,
"formula_full": "Y26 Sn62 Pd80",
"formula_reduced": "Y13Sn31Pd40",
"formula_anonymous": "A13B31C40",
"energy": -959.45325004,
"energy_per_atom": -5.711031250238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -959.45325004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6674551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.443000Z",
"spacegroup": 191
},
{
"id": "mp-1198567",
"created_at": "2022-09-04T14:46:15.504823Z",
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0.288736 Ti\n0.654055 0.087594 0.711264 Ti\n0.654055 0.912406 0.711264 Ti\n0.846912 0.844201 0.295066 Ti\n0.846912 0.155799 0.295066 Ti\n0.153088 0.155799 0.704934 Ti\n0.153088 0.844201 0.704934 Ti\n0.976579 0.676816 0.272133 Ti\n0.976579 0.323184 0.272133 Ti\n0.023421 0.323184 0.727867 Ti\n0.023421 0.676816 0.727867 Ti\n0.983086 0.500000 0.271406 Ti\n0.016914 0.500000 0.728594 Ti\n0.004787 0.898121 0.187189 Ti\n0.004787 0.101879 0.187189 Ti\n0.995213 0.101879 0.812811 Ti\n0.995213 0.898121 0.812811 Ti\n0.015784 0.698621 0.178861 Ti\n0.015784 0.301379 0.178861 Ti\n0.984216 0.301379 0.821139 Ti\n0.984216 0.698621 0.821139 Ti\n0.011366 0.500000 0.177020 Ti\n0.988634 0.500000 0.822979 Ti\n0.499536 0.900399 0.094312 Ti\n0.499536 0.099601 0.094312 Ti\n0.500463 0.099601 0.905688 Ti\n0.500463 0.900399 0.905688 Ti\n0.503568 0.699008 0.092020 Ti\n0.503568 0.300992 0.092020 Ti\n0.496432 0.300992 0.907980 Ti\n0.496432 0.699008 0.907980 Ti\n0.504221 0.500000 0.091523 Ti\n0.495779 0.500000 0.908477 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"elements": [
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"density": 2.849649615977124,
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"volume": 3324.546445727867,
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"formula_full": "Sr25 Ti39 O103",
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"updated_at": "2021-11-28T01:37:28.173000Z",
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},
{
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Cd\n0.500000 0.500000 0.246198 Cd\n0.500000 0.500000 0.753802 Cd\n0.821141 0.178859 0.243085 Cd\n0.523708 0.261854 0.654670 Cd\n0.666667 0.333333 0.500000 Cd\n0.178859 0.821141 0.243085 Cd\n0.619197 0.238394 0.161258 Cd\n0.343561 0.454449 0.775971 Cd\n0.619197 0.380803 0.838742 Cd\n0.861735 0.000000 0.500000 Cd\n0.380803 0.619197 0.838742 Cd\n0.545551 0.656439 0.775971 Cd\n0.656439 0.110888 0.775971 Cd\n0.761606 0.380803 0.838742 Cd\n0.738146 0.261854 0.345330 Cd\n0.261854 0.738146 0.345330 Cd\n0.393360 0.393360 0.000000 Cd\n0.656439 0.110888 0.224029 Cd\n0.238394 0.619197 0.161258 Cd\n0.889112 0.343561 0.775971 Cd\n0.553753 0.446247 0.000000 Cd\n0.316660 0.083440 0.000000 Cd\n0.905615 0.094385 0.761631 Cd\n0.476292 0.738146 0.345330 Cd\n0.343561 0.889112 0.775971 Cd\n0.619197 0.238394 0.838742 Cd\n0.720994 0.129143 0.500000 Cd\n0.454449 0.110888 0.775971 Cd\n0.916560 0.683340 0.000000 Cd\n0.889112 0.343561 0.224029 Cd\n0.094385 0.905615 0.761631 Cd\n0.000000 0.000000 0.500000 Cd\n0.279006 0.408148 0.500000 Cd\n0.905615 0.811230 0.238369 Cd\n0.579572 0.000000 0.500000 Cd\n0.261854 0.738146 0.654670 Cd\n0.766779 0.683340 0.000000 Cd\n0.500000 0.000000 0.246198 Cd\n0.683340 0.766779 0.000000 Cd\n0.606640 0.606640 0.000000 Cd\n0.380803 0.761606 0.161258 Cd\n0.110888 0.656439 0.775971 Cd\n0.642282 0.821141 0.243085 Cd\n",
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"elements": [
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],
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"density": 6.827834141102784,
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"volume": 4000.1006080890334,
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"formula_full": "Na26 Cd141",
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"updated_at": "2021-11-28T01:38:07.081000Z",
"spacegroup": 191
},
{
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"elements": [
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"formula_full": "Co14 B48 H12 O92",
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"updated_at": "2021-11-28T01:35:29.257000Z",
"spacegroup": 55
},
{
"id": "mp-1214998",
"created_at": "2022-09-04T14:40:05.121381Z",
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"elements": [
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"formula_full": "Co2 H80 C20 Br4 N40 O20",
"formula_reduced": "CoH40C10Br2(N2O)10",
"formula_anonymous": "AB2C10D10E20F40",
"energy": -1028.17725006,
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"updated_at": "2021-11-28T01:34:51.068000Z",
"spacegroup": 14
}
]
}