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{
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{
"id": "mp-1210004",
"created_at": "2022-09-04T14:42:53.607401Z",
"structure_string": "Rb32 Zn8 Mo24 O96\n1.0\n-11.141632 0.000000 0.000000\n0.000000 0.000000 -12.793044\n0.000000 -22.740374 0.000000\nRb Zn Mo O\n32 8 24 96\ndirect\n0.918561 0.627106 0.971802 Rb\n0.081439 0.372894 0.028198 Rb\n0.581439 0.127106 0.028198 Rb\n0.081439 0.872894 0.471802 Rb\n0.418561 0.872894 0.971802 Rb\n0.918561 0.127106 0.528198 Rb\n0.418561 0.372894 0.528198 Rb\n0.581439 0.627106 0.471802 Rb\n0.570026 0.605455 0.660439 Rb\n0.429974 0.394545 0.339561 Rb\n0.929974 0.105455 0.339561 Rb\n0.429974 0.894545 0.160439 Rb\n0.070027 0.894545 0.660439 Rb\n0.570026 0.105455 0.839561 Rb\n0.070027 0.394545 0.839561 Rb\n0.929974 0.605455 0.160439 Rb\n0.598856 0.624381 0.842747 Rb\n0.401144 0.375619 0.157253 Rb\n0.901144 0.124381 0.157253 Rb\n0.401144 0.875619 0.342747 Rb\n0.098856 0.875619 0.842747 Rb\n0.598856 0.124381 0.657253 Rb\n0.098856 0.375619 0.657253 Rb\n0.901144 0.624381 0.342747 Rb\n0.915576 0.624275 0.531389 Rb\n0.084424 0.375725 0.468611 Rb\n0.584424 0.124275 0.468611 Rb\n0.084424 0.875725 0.031389 Rb\n0.415576 0.875725 0.531389 Rb\n0.915576 0.124275 0.968611 Rb\n0.415576 0.375725 0.968611 Rb\n0.584424 0.624275 0.031389 Rb\n0.717061 0.820228 0.745846 Zn\n0.282939 0.179772 0.254154 Zn\n0.782939 0.320228 0.254154 Zn\n0.282939 0.679772 0.245846 Zn\n0.217061 0.679772 0.745846 Zn\n0.717061 0.320228 0.754154 Zn\n0.217061 0.179772 0.754154 Zn\n0.782939 0.820228 0.245846 Zn\n0.922270 0.625741 0.765913 Mo\n0.077730 0.374259 0.234087 Mo\n0.577730 0.125741 0.234087 Mo\n0.077730 0.874259 0.265913 Mo\n0.422270 0.874259 0.765913 Mo\n0.922270 0.125741 0.734087 Mo\n0.422270 0.374259 0.734087 Mo\n0.577730 0.625741 0.265913 Mo\n0.747192 0.876587 0.594556 Mo\n0.252808 0.123413 0.405444 Mo\n0.752808 0.376587 0.405444 Mo\n0.252808 0.623413 0.094556 Mo\n0.247192 0.623413 0.594556 Mo\n0.747192 0.376587 0.905444 Mo\n0.247192 0.123413 0.905444 Mo\n0.752808 0.876587 0.094556 Mo\n0.754035 0.872879 0.906698 Mo\n0.245965 0.127121 0.093302 Mo\n0.745965 0.372879 0.093302 Mo\n0.245965 0.627121 0.406698 Mo\n0.254035 0.627121 0.906698 Mo\n0.754035 0.372879 0.593302 Mo\n0.254035 0.127121 0.593302 Mo\n0.745965 0.872879 0.406698 Mo\n0.668111 0.759418 0.577088 O\n0.331889 0.240582 0.422912 O\n0.831889 0.259418 0.422912 O\n0.331889 0.740582 0.077088 O\n0.168111 0.740582 0.577088 O\n0.668111 0.259418 0.922912 O\n0.168111 0.240582 0.922912 O\n0.831889 0.759418 0.077088 O\n0.896771 0.868238 0.566776 O\n0.103229 0.131762 0.433224 O\n0.603229 0.368238 0.433224 O\n0.103229 0.631762 0.066776 O\n0.396771 0.631762 0.566776 O\n0.896771 0.368238 0.933224 O\n0.396771 0.131762 0.933224 O\n0.603229 0.868238 0.066776 O\n0.917385 0.616566 0.843545 O\n0.082615 0.383434 0.156455 O\n0.582615 0.116566 0.156455 O\n0.082615 0.883434 0.343545 O\n0.417384 0.883434 0.843545 O\n0.917385 0.116566 0.656455 O\n0.417384 0.383434 0.656455 O\n0.582615 0.616566 0.343545 O\n0.776453 0.671232 0.737947 O\n0.223547 0.328768 0.262053 O\n0.723547 0.171232 0.262053 O\n0.223547 0.828768 0.237947 O\n0.276453 0.828768 0.737947 O\n0.776453 0.171232 0.762053 O\n0.276453 0.328768 0.762053 O\n0.723547 0.671232 0.237947 O\n0.684513 0.759175 0.937626 O\n0.315487 0.240825 0.062374 O\n0.815487 0.259175 0.062374 O\n0.315487 0.740825 0.437626 O\n0.184513 0.740825 0.937626 O\n0.684513 0.259175 0.562374 O\n0.184513 0.240825 0.562374 O\n0.815487 0.759175 0.437626 O\n0.752197 0.897416 0.675007 O\n0.247803 0.102584 0.324993 O\n0.747803 0.397416 0.324993 O\n0.247803 0.602584 0.175007 O\n0.252197 0.602584 0.675007 O\n0.752197 0.397416 0.824993 O\n0.252197 0.102584 0.824993 O\n0.747803 0.897416 0.175007 O\n0.670024 0.985004 0.562042 O\n0.329976 0.014996 0.437958 O\n0.829976 0.485004 0.437958 O\n0.329976 0.514996 0.062042 O\n0.170024 0.514996 0.562042 O\n0.670024 0.485004 0.937958 O\n0.170024 0.014996 0.937958 O\n0.829976 0.985004 0.062042 O\n0.907667 0.877147 0.929621 O\n0.092333 0.122853 0.070379 O\n0.592333 0.377147 0.070379 O\n0.092333 0.622853 0.429621 O\n0.407667 0.622853 0.929621 O\n0.907667 0.377147 0.570379 O\n0.407667 0.122853 0.570379 O\n0.592333 0.877147 0.429621 O\n0.680394 0.987459 0.933123 O\n0.319606 0.012541 0.066877 O\n0.819606 0.487459 0.066877 O\n0.319606 0.512541 0.433123 O\n0.180394 0.512541 0.933123 O\n0.680394 0.487459 0.566877 O\n0.180394 0.012541 0.566877 O\n0.819606 0.987459 0.433123 O\n0.742713 0.868641 0.826022 O\n0.257287 0.131359 0.173978 O\n0.757287 0.368641 0.173978 O\n0.257287 0.631359 0.326022 O\n0.242713 0.631359 0.826022 O\n0.742713 0.368641 0.673978 O\n0.242713 0.131359 0.673978 O\n0.757287 0.868641 0.326022 O\n0.961481 0.501642 0.737197 O\n0.038519 0.498358 0.262803 O\n0.538519 0.001642 0.262803 O\n0.038519 0.998358 0.237197 O\n0.461481 0.998358 0.737197 O\n0.961481 0.001642 0.762803 O\n0.461481 0.498358 0.762803 O\n0.538519 0.501642 0.237197 O\n0.540221 0.781419 0.745327 O\n0.459779 0.218581 0.254673 O\n0.959779 0.281419 0.254673 O\n0.459779 0.718581 0.245327 O\n0.040221 0.718581 0.745327 O\n0.540221 0.281419 0.754673 O\n0.040221 0.218581 0.754673 O\n0.959779 0.781419 0.245327 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Zn",
"density": 3.635699078873403,
"density_atomic": 0.04936278749025032,
"volume": 3241.308040628818,
"volume_molar": 12.19975829199159,
"formula_full": "Rb32 Zn8 Mo24 O96",
"formula_reduced": "Rb4Zn(MoO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -1118.79999175,
"energy_per_atom": -6.9924999484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -975.99999175,
"band_gap": 4.0763,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.863000Z",
"spacegroup": 61
},
{
"id": "mp-604909",
"created_at": "2022-09-04T14:42:23.288111Z",
"structure_string": "Ca32 Si16 H16 C8 O88\n1.0\n23.630185 0.000000 0.000000\n0.000000 7.642999 0.000000\n0.000000 3.783294 11.024577\nCa Si H C O\n32 16 16 8 88\ndirect\n0.693601 0.402955 0.940349 Ca\n0.192395 0.094996 0.556425 Ca\n0.544156 0.938458 0.377241 Ca\n0.806399 0.402955 0.440349 Ca\n0.456671 0.566202 0.625451 Ca\n0.954595 0.188755 0.374538 Ca\n0.191476 0.776521 0.193415 Ca\n0.454418 0.310444 0.127643 Ca\n0.808524 0.223479 0.806585 Ca\n0.455844 0.061542 0.622759 Ca\n0.545582 0.689556 0.872357 Ca\n0.190053 0.277996 0.195860 Ca\n0.043329 0.566202 0.125451 Ca\n0.454595 0.811245 0.125462 Ca\n0.955844 0.938458 0.877241 Ca\n0.809947 0.722004 0.804140 Ca\n0.954418 0.689556 0.372357 Ca\n0.307605 0.094996 0.056425 Ca\n0.543329 0.433798 0.374549 Ca\n0.193601 0.597045 0.559651 Ca\n0.044156 0.061542 0.122759 Ca\n0.309947 0.277996 0.695860 Ca\n0.045582 0.310444 0.627643 Ca\n0.045405 0.811245 0.625462 Ca\n0.692395 0.905004 0.943575 Ca\n0.691476 0.223479 0.306585 Ca\n0.545405 0.188755 0.874538 Ca\n0.956671 0.433798 0.874549 Ca\n0.690053 0.722004 0.304140 Ca\n0.306399 0.597045 0.059651 Ca\n0.807605 0.905004 0.443575 Ca\n0.308524 0.776521 0.693415 Ca\n0.913677 0.101861 0.125799 Si\n0.586102 0.524237 0.623710 Si\n0.086323 0.898139 0.874201 Si\n0.217656 0.393105 0.878439 Si\n0.217874 0.981571 0.872075 Si\n0.782344 0.606895 0.121561 Si\n0.282126 0.981571 0.372075 Si\n0.782126 0.018429 0.127925 Si\n0.413898 0.475763 0.376290 Si\n0.586323 0.101861 0.625799 Si\n0.717656 0.606895 0.621561 Si\n0.717874 0.018429 0.627925 Si\n0.282344 0.393105 0.378439 Si\n0.913898 0.524237 0.123710 Si\n0.413677 0.898139 0.374201 Si\n0.086102 0.475763 0.876290 Si\n0.853482 0.889901 0.963083 H\n0.652327 0.400181 0.453745 H\n0.646518 0.889901 0.463083 H\n0.152327 0.599819 0.046255 H\n0.847673 0.400181 0.953745 H\n0.647564 0.735384 0.786470 H\n0.147564 0.264616 0.713530 H\n0.347673 0.599819 0.546255 H\n0.352436 0.264616 0.213530 H\n0.353482 0.110099 0.536917 H\n0.652571 0.225732 0.794146 H\n0.152571 0.774268 0.705854 H\n0.852436 0.735384 0.286470 H\n0.146518 0.110099 0.036917 H\n0.347429 0.774268 0.205854 H\n0.847429 0.225732 0.294146 H\n0.080996 0.686387 0.376696 C\n0.578886 0.812892 0.123764 C\n0.421114 0.187108 0.876236 C\n0.580996 0.313613 0.123304 C\n0.921114 0.812892 0.623764 C\n0.919004 0.313613 0.623304 C\n0.078886 0.187108 0.376236 C\n0.419004 0.686387 0.876696 C\n0.050887 0.239157 0.274242 O\n0.355930 0.309951 0.125145 O\n0.133183 0.184591 0.378364 O\n0.949113 0.760843 0.725758 O\n0.352257 0.375858 0.375935 O\n0.758331 0.463997 0.246678 O\n0.757659 0.026185 0.256113 O\n0.759598 0.160777 0.001081 O\n0.647974 0.999663 0.630954 O\n0.143296 0.064255 0.125297 O\n0.048863 0.374962 0.996461 O\n0.741669 0.463997 0.746678 O\n0.396532 0.688182 0.372539 O\n0.451137 0.374962 0.496461 O\n0.240402 0.839223 0.998919 O\n0.364685 0.685698 0.879077 O\n0.144070 0.309951 0.625145 O\n0.642599 0.181767 0.880200 O\n0.742341 0.026185 0.756113 O\n0.852026 0.999663 0.130954 O\n0.856704 0.935745 0.874703 O\n0.759581 0.600398 0.991757 O\n0.896532 0.311818 0.127461 O\n0.547918 0.507841 0.743402 O\n0.366817 0.184591 0.878364 O\n0.242341 0.973815 0.743887 O\n0.949063 0.364696 0.522842 O\n0.952969 0.001162 0.243754 O\n0.449602 0.880239 0.495907 O\n0.550398 0.119761 0.504093 O\n0.741802 0.812606 0.624585 O\n0.553022 0.261916 0.225561 O\n0.047031 0.998838 0.756246 O\n0.449113 0.239157 0.774242 O\n0.357401 0.818233 0.119800 O\n0.047918 0.492159 0.756598 O\n0.950785 0.863065 0.522789 O\n0.857401 0.181767 0.380200 O\n0.952082 0.507841 0.243402 O\n0.740419 0.600398 0.491757 O\n0.449063 0.635304 0.977158 O\n0.356704 0.064255 0.625297 O\n0.858517 0.443690 0.868213 O\n0.446978 0.738084 0.774439 O\n0.949602 0.119761 0.004093 O\n0.643296 0.935745 0.374703 O\n0.550887 0.760843 0.225758 O\n0.241669 0.536003 0.753322 O\n0.050937 0.635304 0.477158 O\n0.450785 0.136935 0.977211 O\n0.049215 0.136935 0.477211 O\n0.852257 0.624142 0.124065 O\n0.855930 0.690049 0.374855 O\n0.740402 0.160777 0.501081 O\n0.547031 0.001162 0.743754 O\n0.641483 0.443690 0.368213 O\n0.603468 0.311818 0.627461 O\n0.866817 0.815409 0.621636 O\n0.258198 0.187394 0.375415 O\n0.147974 0.000337 0.869046 O\n0.259598 0.839223 0.498919 O\n0.241802 0.187394 0.875415 O\n0.142599 0.818233 0.619800 O\n0.549215 0.863065 0.022789 O\n0.452082 0.492159 0.256598 O\n0.647743 0.624142 0.624065 O\n0.259581 0.399602 0.508243 O\n0.258331 0.536003 0.253322 O\n0.548863 0.625038 0.503539 O\n0.141483 0.556310 0.131787 O\n0.946978 0.261916 0.725561 O\n0.452969 0.998838 0.256246 O\n0.050398 0.880239 0.995907 O\n0.240419 0.399602 0.008243 O\n0.103468 0.688182 0.872539 O\n0.053022 0.738084 0.274439 O\n0.758198 0.812606 0.124585 O\n0.644070 0.690049 0.874855 O\n0.352026 0.000337 0.369046 O\n0.135315 0.685698 0.379077 O\n0.147743 0.375858 0.875935 O\n0.635315 0.314302 0.120923 O\n0.358517 0.556310 0.631787 O\n0.951137 0.625038 0.003539 O\n0.633183 0.815409 0.121636 O\n0.550937 0.364696 0.022842 O\n0.257659 0.973815 0.243887 O\n0.864685 0.314302 0.620923 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Ca",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O-Si",
"density": 2.7121266021870554,
"density_atomic": 0.08035763065232751,
"volume": 1991.0990244629081,
"volume_molar": 7.494174120258948,
"formula_full": "Ca32 Si16 H16 C8 O88",
"formula_reduced": "Ca4Si2H2CO11",
"formula_anonymous": "AB2C2D4E11",
"energy": -1184.7718427,
"energy_per_atom": -7.404824016875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.3158427,
"band_gap": 4.6256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.644000Z",
"spacegroup": 14
},
{
"id": "mp-777863",
"created_at": "2022-09-04T14:42:25.680548Z",
"structure_string": "Li24 Mn4 V12 P24 O96\n1.0\n10.241685 0.091026 -0.001309\n-3.328160 9.650697 0.043792\n-0.002091 0.075128 16.679396\nLi Mn V P O\n24 4 12 24 96\ndirect\n0.060029 0.938755 0.813362 Li\n0.062726 0.437736 0.687727 Li\n0.189386 0.812699 0.438435 Li\n0.249414 0.500043 0.875945 Li\n0.249365 0.499633 0.376078 Li\n0.311005 0.688945 0.061016 Li\n0.184306 0.310699 0.062222 Li\n0.439647 0.561362 0.686475 Li\n0.250332 0.001955 0.624284 Li\n0.562077 0.939102 0.187319 Li\n0.313252 0.188154 0.437742 Li\n0.250469 0.999747 0.123809 Li\n0.688327 0.811693 0.562142 Li\n0.437767 0.063248 0.812607 Li\n0.562211 0.436604 0.313513 Li\n0.814116 0.689434 0.937870 Li\n0.687880 0.309828 0.938721 Li\n0.749166 0.499646 0.625249 Li\n0.749560 0.498883 0.124489 Li\n0.751044 0.000973 0.874803 Li\n0.811699 0.188546 0.561922 Li\n0.937411 0.559986 0.312347 Li\n0.750590 0.998952 0.375352 Li\n0.937960 0.063033 0.186525 Li\n0.000013 0.500091 0.499987 Mn\n0.000617 0.000316 0.500217 Mn\n0.749509 0.750496 0.750362 Mn\n0.500173 0.999914 0.000030 Mn\n0.999424 0.500310 0.000028 V\n0.249765 0.750769 0.749811 V\n0.250078 0.749999 0.249944 V\n0.000034 0.000106 0.000108 V\n0.249980 0.250688 0.749769 V\n0.250488 0.249379 0.249653 V\n0.499910 0.499888 0.499858 V\n0.499364 0.499484 0.999705 V\n0.500540 0.999680 0.500015 V\n0.749977 0.749229 0.250227 V\n0.749953 0.250026 0.750052 V\n0.750275 0.249294 0.250249 V\n0.998977 0.751938 0.623931 P\n0.061889 0.937963 0.312899 P\n0.999598 0.749761 0.125562 P\n0.183217 0.808868 0.937281 P\n0.000317 0.251178 0.874978 P\n0.001400 0.248360 0.376396 P\n0.062303 0.437242 0.188562 P\n0.315804 0.691476 0.562701 P\n0.191006 0.318076 0.561898 P\n0.499609 0.751332 0.876469 P\n0.565567 0.937714 0.689037 P\n0.310840 0.184807 0.938584 P\n0.500374 0.750384 0.374370 P\n0.437967 0.561358 0.187305 P\n0.559712 0.434538 0.812071 P\n0.499706 0.248722 0.625112 P\n0.437928 0.062569 0.311472 P\n0.688326 0.813846 0.061754 P\n0.500077 0.248431 0.123176 P\n0.809841 0.683213 0.437823 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O\n0.987972 0.098670 0.896763 O\n",
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"updated_at": "2021-11-28T01:35:46.030000Z",
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{
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0.447932 0.603851 Cr\n0.251496 0.447932 0.103851 Cr\n0.251698 0.238749 0.327255 Cr\n0.248302 0.238749 0.827255 Cr\n0.418984 0.738657 0.672350 Cr\n0.416645 0.736283 0.172030 Cr\n0.416853 0.943951 0.400521 Cr\n0.418758 0.947326 0.896099 Cr\n0.419414 0.212964 0.655092 Cr\n0.416623 0.223903 0.152821 Cr\n0.416543 0.427279 0.415360 Cr\n0.416146 0.426969 0.918166 Cr\n0.581016 0.238657 0.327650 Cr\n0.580586 0.712964 0.344908 Cr\n0.583355 0.236283 0.827970 Cr\n0.583457 0.927279 0.584640 Cr\n0.583147 0.443951 0.599479 Cr\n0.583377 0.723903 0.847179 Cr\n0.581242 0.447326 0.103901 Cr\n0.583854 0.926969 0.081834 Cr\n0.749194 0.427946 0.417674 Cr\n0.750806 0.427946 0.917674 Cr\n0.747781 0.212463 0.655193 Cr\n0.752219 0.212463 0.155193 Cr\n0.751496 0.947932 0.396149 Cr\n0.748504 0.947932 0.896149 Cr\n0.751698 0.738749 0.172745 Cr\n0.748302 0.738749 0.672745 Cr\n0.916645 0.236283 0.327970 Cr\n0.918984 0.238657 0.827650 Cr\n0.918758 0.447326 0.603901 Cr\n0.916853 0.443951 0.099479 Cr\n0.916623 0.723903 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{
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{
"id": "mp-1205011",
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{
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{
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{
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{
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"elements": [
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"chemical_system": "Ba-Mo-O",
"density": 3.9290190845599446,
"density_atomic": 0.06217787397381899,
"volume": 2573.2626378857954,
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"formula_full": "Ba8 Mo32 O120",
"formula_reduced": "BaMo4O15",
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"energy": -1208.26126986,
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"updated_at": "2021-11-28T01:38:12.888000Z",
"spacegroup": 60
},
{
"id": "mp-653631",
"created_at": "2022-09-04T14:41:58.608729Z",
"structure_string": "Ba8 Na32 Cu24 F96\n1.0\n-8.127937 8.127937 8.127937\n8.127937 -8.127937 8.127937\n8.127937 8.127937 -8.127937\nBa Na Cu F\n8 32 24 96\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.251896 0.251896 0.251896 Na\n0.250000 0.774462 0.524462 Na\n0.751896 0.500000 0.000000 Na\n0.748104 0.748104 0.748104 Na\n0.750000 0.225538 0.475538 Na\n0.504460 0.254460 0.250000 Na\n0.248104 0.500000 0.000000 Na\n0.000000 0.751896 0.500000 Na\n0.004460 0.754460 0.250000 Na\n0.754460 0.250000 0.004460 Na\n0.250000 0.274462 0.024462 Na\n0.995540 0.245540 0.750000 Na\n0.475538 0.750000 0.225538 Na\n0.750000 0.495540 0.745540 Na\n0.975538 0.750000 0.725538 Na\n0.274462 0.024462 0.250000 Na\n0.024462 0.250000 0.274462 Na\n0.000000 0.248104 0.500000 Na\n0.750000 0.995540 0.245540 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"updated_at": "2021-11-28T01:35:37.200000Z",
"spacegroup": 206
}
]
}