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{
"id": "mp-684959",
"created_at": "2022-09-04T14:39:31.302315Z",
"structure_string": "Sm10 Se18\n1.0\n9.105114 0.000000 0.000000\n-0.069278 9.258020 0.000000\n-1.787323 -3.634931 8.426431\nSm Se\n10 18\ndirect\n0.694849 0.637244 0.741116 Sm\n0.305151 0.362756 0.258884 Sm\n0.485306 0.238391 0.720885 Sm\n0.103939 0.960550 0.274726 Sm\n0.305997 0.852096 0.738926 Sm\n0.907186 0.565058 0.286097 Sm\n0.092814 0.434942 0.713903 Sm\n0.694003 0.147904 0.261074 Sm\n0.896061 0.039450 0.725274 Sm\n0.514694 0.761609 0.279115 Sm\n0.637354 0.508447 0.996242 Se\n0.455145 0.159693 0.997918 Se\n0.544855 0.840307 0.002082 Se\n0.771411 0.295619 0.630763 Se\n0.362646 0.491553 0.003758 Se\n0.417885 0.091672 0.359709 Se\n0.582115 0.908328 0.640291 Se\n0.037427 0.368660 0.999650 Se\n0.139854 0.046148 0.000042 Se\n0.228589 0.704381 0.369237 Se\n0.860146 0.953852 0.999958 Se\n0.371648 0.503822 0.625613 Se\n0.015409 0.294695 0.357882 Se\n0.962573 0.631340 0.000350 Se\n0.171745 0.104913 0.630599 Se\n0.828255 0.895087 0.369401 Se\n0.984591 0.705305 0.642118 Se\n0.628352 0.496178 0.374387 Se\n",
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{
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"created_at": "2022-09-04T14:44:53.257332Z",
"structure_string": "Pr6 Ni3 Sn14\n1.0\n4.585308 0.000000 0.000000\n0.000000 4.594830 0.000000\n0.000000 0.000000 27.693889\nPr Ni Sn\n6 3 14\ndirect\n0.000000 0.000000 0.814869 Pr\n0.000000 0.500000 0.314712 Pr\n0.000000 0.500000 0.685249 Pr\n0.000000 0.000000 0.185430 Pr\n0.500000 0.500000 0.000025 Pr\n0.500000 0.000000 0.497987 Pr\n0.500000 0.500000 0.129030 Ni\n0.500000 0.500000 0.871565 Ni\n0.500000 0.000000 0.371003 Ni\n0.000000 0.000000 0.593112 Sn\n0.000000 0.500000 0.089955 Sn\n0.000000 0.500000 0.910213 Sn\n0.000000 0.000000 0.409797 Sn\n0.500000 0.000000 0.910173 Sn\n0.500000 0.500000 0.409822 Sn\n0.500000 0.500000 0.593650 Sn\n0.500000 0.000000 0.089829 Sn\n0.500000 0.000000 0.713428 Sn\n0.500000 0.500000 0.218887 Sn\n0.500000 0.500000 0.781091 Sn\n0.500000 0.000000 0.281240 Sn\n0.000000 0.000000 0.000108 Sn\n0.000000 0.500000 0.500424 Sn\n",
"nsites": 23,
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"density": 7.637009003222001,
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"volume": 583.4745370951881,
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"formula_full": "Pr6 Ni3 Sn14",
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"spacegroup": 25
},
{
"id": "mp-1207837",
"created_at": "2022-09-04T14:44:58.089457Z",
"structure_string": "Tm12 Ru4\n1.0\n0.000000 0.000000 6.205671\n7.249994 0.000000 0.000000\n0.000000 9.021951 0.000000\nTm Ru\n12 4\ndirect\n0.633280 0.041213 0.250000 Tm\n0.366720 0.958787 0.750000 Tm\n0.133280 0.458787 0.750000 Tm\n0.866720 0.541213 0.250000 Tm\n0.169317 0.175968 0.063727 Tm\n0.830683 0.824032 0.936273 Tm\n0.669317 0.324032 0.936273 Tm\n0.830683 0.824032 0.563727 Tm\n0.330683 0.675968 0.063727 Tm\n0.169317 0.175968 0.436273 Tm\n0.330683 0.675968 0.436273 Tm\n0.669317 0.324032 0.563727 Tm\n0.461532 0.384823 0.250000 Ru\n0.538468 0.615177 0.750000 Ru\n0.961532 0.115177 0.750000 Ru\n0.038468 0.884823 0.250000 Ru\n",
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"volume": 405.90729678631914,
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"formula_full": "Tm12 Ru4",
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{
"id": "mp-29139",
"created_at": "2022-09-04T14:42:48.607800Z",
"structure_string": "Na4 Au4 Se8\n1.0\n8.595048 0.000000 0.000000\n0.000000 6.863241 0.000000\n0.000000 1.880721 6.881114\nNa Au Se\n4 4 8\ndirect\n0.867577 0.013053 0.271034 Na\n0.367577 0.486947 0.728966 Na\n0.132423 0.986947 0.728966 Na\n0.632423 0.513053 0.271034 Na\n0.132225 0.492483 0.215176 Au\n0.632225 0.007517 0.784824 Au\n0.867775 0.507517 0.784824 Au\n0.367775 0.992483 0.215176 Au\n0.425351 0.786356 0.982042 Se\n0.925352 0.713644 0.017958 Se\n0.574649 0.213644 0.017958 Se\n0.074649 0.286356 0.982042 Se\n0.169280 0.750831 0.410860 Se\n0.669280 0.749169 0.589140 Se\n0.830720 0.249169 0.589140 Se\n0.330720 0.250831 0.410860 Se\n",
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"density": 6.183330760682199,
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"volume": 405.91612924712314,
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"formula_full": "Na4 Au4 Se8",
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"updated_at": "2021-11-28T01:35:49.951000Z",
"spacegroup": 14
},
{
"id": "mp-1246357",
"created_at": "2022-09-04T14:41:52.797225Z",
"structure_string": "Bi8 Se6 N4\n1.0\n7.182235 0.000000 0.000000\n0.000000 15.759687 0.000000\n0.000000 0.000000 4.034480\nBi Se N\n8 6 4\ndirect\n0.705060 0.934105 0.500000 Bi\n0.294940 0.065895 0.500000 Bi\n0.205060 0.565895 0.000000 Bi\n0.794940 0.434105 0.000000 Bi\n0.781531 0.647485 0.500000 Bi\n0.218469 0.352515 0.500000 Bi\n0.281531 0.852515 0.000000 Bi\n0.718469 0.147485 0.000000 Bi\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.848116 0.287968 0.500000 Se\n0.151884 0.712032 0.500000 Se\n0.348116 0.212032 0.000000 Se\n0.651884 0.787968 0.000000 Se\n0.616019 0.075697 0.500000 N\n0.383981 0.924303 0.500000 N\n0.116019 0.424303 0.000000 N\n0.883981 0.575697 0.000000 N\n",
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"formula_full": "Bi8 Se6 N4",
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"spacegroup": 58
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{
"id": "mp-1209691",
"created_at": "2022-09-04T14:48:19.239181Z",
"structure_string": "Sm12 In1 Co6\n1.0\n-4.939381 4.939381 4.939381\n4.939381 -4.939381 4.939381\n4.939381 4.939381 -4.939381\nSm In Co\n12 1 6\ndirect\n0.807947 0.695008 0.502955 Sm\n0.192053 0.304992 0.497045 Sm\n0.192053 0.695008 0.887061 Sm\n0.807947 0.304992 0.112939 Sm\n0.695008 0.502955 0.807947 Sm\n0.304992 0.497045 0.192053 Sm\n0.695008 0.887061 0.192053 Sm\n0.304992 0.112939 0.807947 Sm\n0.502955 0.807947 0.695008 Sm\n0.497045 0.192053 0.304992 Sm\n0.112939 0.807947 0.304992 Sm\n0.887061 0.192053 0.695008 Sm\n0.000000 0.000000 0.000000 In\n0.888311 0.388311 0.500000 Co\n0.111689 0.611689 0.500000 Co\n0.388311 0.500000 0.888311 Co\n0.611689 0.500000 0.111689 Co\n0.500000 0.888311 0.388311 Co\n0.500000 0.111689 0.611689 Co\n",
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"formula_full": "Sm12 In1 Co6",
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{
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"structure_string": "Cs1 F1\n1.0\n3.702137 0.000000 0.000000\n0.000000 3.702137 0.000000\n0.000000 0.000000 3.702137\nCs F\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 F\n",
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{
"id": "mp-570445",
"created_at": "2022-09-04T14:42:40.506661Z",
"structure_string": "Rb4 Nb12 V4 Cl44\n1.0\n6.895980 0.000000 0.000000\n0.000000 13.652875 0.000000\n0.000000 0.000000 17.246632\nRb Nb V Cl\n4 12 4 44\ndirect\n0.250000 0.506840 0.738705 Rb\n0.750000 0.493160 0.261295 Rb\n0.750000 0.993160 0.238705 Rb\n0.250000 0.006840 0.761295 Rb\n0.750000 0.190491 0.646795 Nb\n0.044098 0.252623 0.012660 Nb\n0.250000 0.309509 0.146795 Nb\n0.544098 0.747377 0.987340 Nb\n0.955902 0.747377 0.987340 Nb\n0.455902 0.752623 0.487340 Nb\n0.750000 0.690491 0.853205 Nb\n0.044098 0.752623 0.487340 Nb\n0.455902 0.252623 0.012660 Nb\n0.250000 0.809509 0.353205 Nb\n0.955902 0.247377 0.512660 Nb\n0.544098 0.247377 0.512660 Nb\n0.750000 0.681388 0.664022 V\n0.250000 0.318612 0.335978 V\n0.750000 0.181388 0.835978 V\n0.250000 0.818612 0.164022 V\n0.002075 0.110607 0.918895 Cl\n0.250000 0.321865 0.584108 Cl\n0.750000 0.158626 0.419454 Cl\n0.250000 0.143073 0.090371 Cl\n0.250000 0.177940 0.427584 Cl\n0.995643 0.089899 0.580959 Cl\n0.250000 0.341374 0.919454 Cl\n0.504357 0.589899 0.919041 Cl\n0.750000 0.356927 0.590371 Cl\n0.510856 0.254138 0.747025 Cl\n0.989144 0.754138 0.752975 Cl\n0.750000 0.322060 0.927584 Cl\n0.002075 0.610607 0.581105 Cl\n0.497925 0.610607 0.581105 Cl\n0.489144 0.245862 0.247025 Cl\n0.250000 0.643073 0.409629 Cl\n0.489144 0.745862 0.252975 Cl\n0.250000 0.841374 0.580546 Cl\n0.750000 0.043025 0.746224 Cl\n0.995643 0.589899 0.919041 Cl\n0.010856 0.745862 0.252975 Cl\n0.250000 0.956975 0.253776 Cl\n0.750000 0.822060 0.572416 Cl\n0.010856 0.245862 0.247025 Cl\n0.497925 0.110607 0.918895 Cl\n0.750000 0.178135 0.084108 Cl\n0.750000 0.678135 0.415892 Cl\n0.004357 0.410101 0.080959 Cl\n0.495643 0.410101 0.080959 Cl\n0.504357 0.089899 0.580959 Cl\n0.989144 0.254138 0.747025 Cl\n0.250000 0.677940 0.072416 Cl\n0.250000 0.821865 0.915892 Cl\n0.502075 0.889393 0.081105 Cl\n0.750000 0.658626 0.080546 Cl\n0.495643 0.910101 0.419041 Cl\n0.510856 0.754138 0.752975 Cl\n0.250000 0.456975 0.246224 Cl\n0.997925 0.389393 0.418895 Cl\n0.750000 0.543025 0.753776 Cl\n0.997925 0.889393 0.081105 Cl\n0.502075 0.389393 0.418895 Cl\n0.004357 0.910101 0.419041 Cl\n0.750000 0.856927 0.909629 Cl\n",
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"density": 3.293371193347428,
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"formula_full": "Rb4 Nb12 V4 Cl44",
"formula_reduced": "RbNb3VCl11",
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"energy": -352.80910933,
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{
"id": "mp-1229037",
"created_at": "2022-09-04T14:42:07.950898Z",
"structure_string": "As3 Se9 Br9 F18\n1.0\n8.304829 0.004120 0.386933\n2.341867 9.938348 1.903732\n0.003287 -0.003164 11.989629\nAs Se Br F\n3 9 9 18\ndirect\n0.499737 0.000202 0.000321 As\n0.303631 0.571944 0.688285 As\n0.697885 0.427222 0.311132 As\n0.200263 0.644671 0.307943 Se\n0.799375 0.355643 0.692112 Se\n0.274198 0.670183 0.086454 Se\n0.725357 0.330649 0.911946 Se\n0.532549 0.910981 0.665435 Se\n0.475860 0.103501 0.361616 Se\n0.935194 0.746545 0.311225 Se\n0.064445 0.251752 0.688822 Se\n0.538879 0.116412 0.575474 Se\n0.801921 0.777364 0.652226 Br\n0.200830 0.220327 0.347129 Br\n0.019615 0.793528 0.020999 Br\n0.979869 0.206670 0.978556 Br\n0.916026 0.976299 0.323362 Br\n0.076190 0.023442 0.678048 Br\n0.273533 0.455479 0.059468 Br\n0.726536 0.544925 0.940023 Br\n0.454502 0.883389 0.397083 Br\n0.484316 0.617792 0.625619 F\n0.517424 0.376883 0.374151 F\n0.433289 0.433820 0.780239 F\n0.566871 0.564509 0.220643 F\n0.636426 0.074587 0.903476 F\n0.362933 0.925537 0.097136 F\n0.585667 0.841666 0.960086 F\n0.414029 0.158378 0.041274 F\n0.306604 0.465183 0.587742 F\n0.692158 0.532953 0.412171 F\n0.125747 0.522612 0.752344 F\n0.875795 0.476555 0.247440 F\n0.301579 0.676187 0.790111 F\n0.699311 0.322764 0.209883 F\n0.349409 0.036652 0.892573 F\n0.649799 0.963820 0.108578 F\n0.178137 0.707986 0.596020 F\n0.824108 0.290986 0.402854 F\n",
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{
"id": "mp-532059",
"created_at": "2022-09-04T14:43:40.888392Z",
"structure_string": "Er20 Cd10 S40\n1.0\n32.439775 -3.980492 0.000000\n32.439775 3.980492 0.000000\n31.951352 0.000000 6.877091\nEr Cd S\n20 10 40\ndirect\n0.999800 0.999800 0.999800 Er\n0.399603 0.399603 0.399603 Er\n0.380237 0.872188 0.872188 Er\n0.872188 0.380237 0.872188 Er\n0.778963 0.272915 0.272915 Er\n0.872188 0.872188 0.380237 Er\n0.272915 0.778963 0.272915 Er\n0.174966 0.674975 0.674975 Er\n0.272915 0.272915 0.778963 Er\n0.474892 0.474892 0.474892 Er\n0.674975 0.174966 0.674975 Er\n0.674975 0.674975 0.174966 Er\n0.574987 0.074942 0.074942 Er\n0.874967 0.874967 0.874967 Er\n0.074942 0.574987 0.074942 Er\n0.975885 0.474474 0.474474 Er\n0.074942 0.074942 0.574987 Er\n0.474474 0.975885 0.474474 Er\n0.274893 0.274893 0.274893 Er\n0.474474 0.474474 0.975885 Er\n0.350391 0.350391 0.350391 Cd\n0.675693 0.675693 0.675693 Cd\n0.750533 0.750533 0.750533 Cd\n0.799844 0.799844 0.799844 Cd\n0.075576 0.075576 0.075576 Cd\n0.150125 0.150125 0.150125 Cd\n0.199911 0.199911 0.199911 Cd\n0.549971 0.549971 0.549971 Cd\n0.599916 0.599916 0.599916 Cd\n0.949860 0.949860 0.949860 Cd\n0.534894 0.534894 0.007252 S\n0.534894 0.007252 0.534894 S\n0.723516 0.723516 0.723516 S\n0.007252 0.534894 0.534894 S\n0.935068 0.935068 0.406983 S\n0.745048 0.213809 0.213809 S\n0.026593 0.026593 0.026593 S\n0.213809 0.745048 0.213809 S\n0.123491 0.123491 0.123491 S\n0.935068 0.406983 0.935068 S\n0.213809 0.213809 0.745048 S\n0.406983 0.935068 0.935068 S\n0.146603 0.613328 0.613328 S\n0.336242 0.336242 0.804192 S\n0.336242 0.804192 0.336242 S\n0.426498 0.426498 0.426498 S\n0.613328 0.146603 0.613328 S\n0.523393 0.523393 0.523393 S\n0.613328 0.613328 0.146603 S\n0.804192 0.336242 0.336242 S\n0.736250 0.736250 0.204222 S\n0.546004 0.013740 0.013740 S\n0.013740 0.546004 0.013740 S\n0.826595 0.826595 0.826595 S\n0.923392 0.923392 0.923392 S\n0.736250 0.204222 0.736250 S\n0.013740 0.013740 0.546004 S\n0.204222 0.736250 0.736250 S\n0.136174 0.136174 0.604244 S\n0.945981 0.413767 0.413767 S\n0.226633 0.226633 0.226633 S\n0.413767 0.945981 0.413767 S\n0.323413 0.323413 0.323413 S\n0.136174 0.604244 0.136174 S\n0.413767 0.413767 0.945981 S\n0.604244 0.136174 0.136174 S\n0.343667 0.814538 0.814538 S\n0.814538 0.343667 0.814538 S\n0.626658 0.626658 0.626658 S\n0.814538 0.814538 0.343667 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Er",
"Cd",
"S"
],
"chemical_system": "Cd-Er-S",
"density": 5.3778701752683284,
"density_atomic": 0.03941383412576498,
"volume": 1776.026147992558,
"volume_molar": 15.279256366645395,
"formula_full": "Er20 Cd10 S40",
"formula_reduced": "Er2CdS4",
"formula_anonymous": "AB2C4",
"energy": -400.45509537,
"energy_per_atom": -5.720787076714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.33509537,
"band_gap": 1.0895,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.728000Z",
"spacegroup": 160
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"As",
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"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
},
{
"id": "mp-1039273",
"created_at": "2022-09-04T14:47:31.780084Z",
"structure_string": "Ca1 Mg5\n1.0\n2.853043 -4.941616 0.000000\n2.853043 4.941616 0.000000\n0.000000 0.000000 5.398895\nCa Mg\n1 5\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.641785 0.000000 Mg\n0.641785 0.000000 0.000000 Mg\n0.358215 0.358215 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n",
"nsites": 6,
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"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.762732158375463,
"density_atomic": 0.03941296083705419,
"volume": 152.23418572397856,
"volume_molar": 15.279594915229689,
"formula_full": "Ca1 Mg5",
"formula_reduced": "CaMg5",
"formula_anonymous": "AB5",
"energy": -10.14196833,
"energy_per_atom": -1.690328055,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0066427,
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"updated_at": "2021-11-28T01:38:11.058000Z",
"spacegroup": 189
}
]
}