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{
"id": "mp-1044167",
"created_at": "2022-09-04T14:48:29.819350Z",
"structure_string": "Mg4 Mn4 Bi4 O20\n1.0\n5.387377 -0.010904 0.000000\n-2.303038 7.295493 0.000000\n0.000000 0.000000 11.631331\nMg Mn Bi O\n4 4 4 20\ndirect\n0.624869 0.177492 0.920271 Mg\n0.375131 0.822508 0.079729 Mg\n0.875131 0.322508 0.420271 Mg\n0.124869 0.677492 0.579729 Mg\n0.782581 0.971447 0.647053 Mn\n0.217419 0.028553 0.352947 Mn\n0.717419 0.528553 0.147053 Mn\n0.282581 0.471447 0.852947 Mn\n0.115425 0.174726 0.100413 Bi\n0.884575 0.825274 0.899587 Bi\n0.615425 0.674726 0.399587 Bi\n0.384575 0.325274 0.600413 Bi\n0.577024 0.329815 0.072396 O\n0.029393 0.327942 0.929205 O\n0.489441 0.637646 0.179358 O\n0.756199 0.513101 0.525868 O\n0.803278 0.487902 0.286577 O\n0.303278 0.987902 0.213423 O\n0.529393 0.827942 0.570795 O\n0.470607 0.172058 0.429205 O\n0.243801 0.486899 0.474132 O\n0.922976 0.170185 0.572396 O\n0.196722 0.512098 0.713423 O\n0.422976 0.670185 0.927604 O\n0.077024 0.829815 0.427604 O\n0.696722 0.012098 0.786577 O\n0.743801 0.986899 0.025868 O\n0.256199 0.013101 0.974132 O\n0.510559 0.362354 0.820642 O\n0.970607 0.672058 0.070795 O\n0.010559 0.862354 0.679358 O\n0.989441 0.137646 0.320642 O\n",
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],
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"volume": 456.8607562346196,
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"formula_full": "Mg4 Mn4 Bi4 O20",
"formula_reduced": "MgMnBiO5",
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"spacegroup": 14
},
{
"id": "mp-780324",
"created_at": "2022-09-04T14:48:29.851158Z",
"structure_string": "Co10 O15 F5\n1.0\n3.025188 -3.162045 0.000000\n3.025188 3.162045 0.000000\n0.000000 0.000000 14.755064\nCo O F\n10 15 5\ndirect\n0.998527 0.001473 0.800221 Co\n0.998826 0.001174 0.599984 Co\n0.998826 0.001174 0.400016 Co\n0.998527 0.001473 0.199779 Co\n0.987946 0.012054 0.000000 Co\n0.473208 0.526792 0.700160 Co\n0.473208 0.526792 0.299840 Co\n0.524332 0.475668 0.500000 Co\n0.522432 0.477568 0.899881 Co\n0.522432 0.477568 0.100119 Co\n0.807840 0.192160 0.500000 O\n0.804410 0.195590 0.100860 O\n0.804410 0.195590 0.899140 O\n0.302787 0.310446 0.800162 O\n0.305361 0.306370 0.600038 O\n0.302787 0.310446 0.199838 O\n0.314535 0.294280 0.000000 O\n0.305361 0.306370 0.399962 O\n0.689554 0.697213 0.800162 O\n0.693630 0.694639 0.600038 O\n0.693630 0.694639 0.399962 O\n0.689554 0.697213 0.199838 O\n0.705720 0.685465 0.000000 O\n0.190592 0.809408 0.700080 O\n0.190592 0.809408 0.299920 O\n0.779731 0.220269 0.700492 F\n0.779731 0.220269 0.299508 F\n0.218549 0.781451 0.500000 F\n0.211481 0.788519 0.902791 F\n0.211481 0.788519 0.097209 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.437228365870216,
"density_atomic": 0.10627466538776381,
"volume": 282.28740961488006,
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"formula_full": "Co10 O15 F5",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
"energy": -193.95163225,
"energy_per_atom": -6.465054408333333,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.771000Z",
"spacegroup": 38
},
{
"id": "mp-760962",
"created_at": "2022-09-04T14:48:29.877096Z",
"structure_string": "Na4 Mn8 O16\n1.0\n4.950635 0.000000 0.000000\n0.000000 5.704737 0.000000\n0.000000 0.000000 11.414637\nNa Mn O\n4 8 16\ndirect\n0.020031 0.750000 0.250000 Na\n0.357780 0.750000 0.750000 Na\n0.642220 0.250000 0.250000 Na\n0.979969 0.250000 0.750000 Na\n0.004150 0.250000 0.004884 Mn\n0.995850 0.750000 0.995116 Mn\n0.004150 0.250000 0.495116 Mn\n0.995850 0.750000 0.504884 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.167164 0.002862 0.591852 O\n0.167164 0.002862 0.908148 O\n0.167164 0.497138 0.591852 O\n0.167164 0.497138 0.908148 O\n0.337909 0.250000 0.091075 O\n0.337909 0.250000 0.408925 O\n0.326276 0.750000 0.086222 O\n0.326276 0.750000 0.413778 O\n0.673724 0.250000 0.586222 O\n0.673724 0.250000 0.913778 O\n0.662091 0.750000 0.591075 O\n0.662091 0.750000 0.908925 O\n0.832836 0.997138 0.408148 O\n0.832836 0.502862 0.408148 O\n0.832836 0.997138 0.091852 O\n0.832836 0.502862 0.091852 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.056164510626792,
"density_atomic": 0.08685591327381408,
"volume": 322.3729846893641,
"volume_molar": 6.933483896502413,
"formula_full": "Na4 Mn8 O16",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -210.61041916,
"energy_per_atom": -7.521800684285714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:41.601000Z",
"spacegroup": 59
},
{
"id": "mp-752519",
"created_at": "2022-09-04T14:48:30.523715Z",
"structure_string": "Mn5 O3 F5\n1.0\n3.149969 5.489059 0.000000\n-3.149969 5.489059 0.000000\n0.000000 3.322577 5.225476\nMn O F\n5 3 5\ndirect\n0.374630 0.374630 0.875225 Mn\n0.726959 0.726959 0.768351 Mn\n0.862784 0.384120 0.363828 Mn\n0.384120 0.862784 0.363828 Mn\n0.011506 0.011506 0.009528 Mn\n0.605778 0.605778 0.610940 O\n0.143031 0.143031 0.145138 O\n0.632309 0.632309 0.143780 O\n0.634232 0.123225 0.632416 F\n0.123225 0.634232 0.632416 F\n0.114204 0.114204 0.610772 F\n0.620954 0.121545 0.121963 F\n0.121545 0.620954 0.121963 F\n",
"nsites": 13,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8382495217752277,
"density_atomic": 0.07194213475310249,
"volume": 180.70078187997302,
"volume_molar": 8.37081187633273,
"formula_full": "Mn5 O3 F5",
"formula_reduced": "Mn5O3F5",
"formula_anonymous": "A3B5C5",
"energy": -102.3017207,
"energy_per_atom": -7.869363130769231,
"energy_above_hull": null,
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"energy_uncorrected": -89.5907207,
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"updated_at": "2021-11-28T01:39:52.809000Z",
"spacegroup": 8
},
{
"id": "mp-1184264",
"created_at": "2022-09-04T14:48:29.818119Z",
"structure_string": "Eu1 Zn1 Au2\n1.0\n0.000000 3.537034 3.537034\n3.537034 0.000000 3.537034\n3.537034 3.537034 0.000000\nEu Zn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-Eu-Zn",
"density": 11.469913817239776,
"density_atomic": 0.045197279230562645,
"volume": 88.50090244580869,
"volume_molar": 13.324122297892204,
"formula_full": "Eu1 Zn1 Au2",
"formula_reduced": "EuZnAu2",
"formula_anonymous": "ABC2",
"energy": -20.07828465,
"energy_per_atom": -5.0195711625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:41.902000Z",
"spacegroup": 225
},
{
"id": "mp-1272781",
"created_at": "2022-09-04T14:48:29.832549Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n-2.903718 2.870353 -4.285714\n2.870372 -2.903649 -4.285679\n-3.046707 -3.046709 -4.310175\nCr Cu O\n4 2 8\ndirect\n0.624992 0.874997 0.750003 Cr\n0.124998 0.375008 0.250001 Cr\n0.625019 0.375019 0.249978 Cr\n0.624977 0.374990 0.750023 Cr\n0.253330 0.746664 0.500011 Cu\n0.996784 0.003243 0.999978 Cu\n0.398648 0.158917 0.221192 O\n0.377422 0.622502 0.780587 O\n0.872511 0.127533 0.719423 O\n0.851289 0.591012 0.278897 O\n0.841078 0.601348 0.778811 O\n0.377494 0.622574 0.219420 O\n0.872464 0.127483 0.280576 O\n0.408994 0.148711 0.721099 O\n",
"nsites": 14,
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"elements": [
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"Cu",
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],
"chemical_system": "Cr-Cu-O",
"density": 5.127784902010984,
"density_atomic": 0.09335994578077841,
"volume": 149.95724218685672,
"volume_molar": 6.450454431647581,
"formula_full": "Cr4 Cu2 O8",
"formula_reduced": "Cr2CuO4",
"formula_anonymous": "AB2C4",
"energy": -113.48711345,
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"updated_at": "2021-11-28T01:39:42.629000Z",
"spacegroup": 74
},
{
"id": "mp-1206250",
"created_at": "2022-09-04T14:48:29.844254Z",
"structure_string": "La4 Cd2 Pd4\n1.0\n7.934637 0.000000 0.000000\n0.000000 7.934637 0.000000\n0.000000 0.000000 3.980387\nLa Cd Pd\n4 2 4\ndirect\n0.678944 0.178944 0.500000 La\n0.321056 0.821056 0.500000 La\n0.178944 0.321056 0.500000 La\n0.821056 0.678944 0.500000 La\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.125580 0.625580 0.000000 Pd\n0.874420 0.374420 0.000000 Pd\n0.625580 0.874420 0.000000 Pd\n0.374420 0.125580 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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"Cd",
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],
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"density": 7.992112494088012,
"density_atomic": 0.039904380655978094,
"volume": 250.59905292633317,
"volume_molar": 15.091427710450684,
"formula_full": "La4 Cd2 Pd4",
"formula_reduced": "La2CdPd2",
"formula_anonymous": "AB2C2",
"energy": -50.032257060000006,
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"spacegroup": 127
},
{
"id": "mp-988070",
"created_at": "2022-09-04T14:48:29.849448Z",
"structure_string": "La24 Al12 I21\n1.0\n4.330909 0.000000 0.000000\n2.166034 18.008834 0.000000\n2.152514 5.447980 24.865957\nLa Al I\n24 12 21\ndirect\n0.200992 0.899326 0.297718 La\n0.799008 0.100674 0.702282 La\n0.960749 0.302859 0.978277 La\n0.490608 0.738277 0.236982 La\n0.229197 0.128639 0.918728 La\n0.564910 0.588859 0.641019 La\n0.370937 0.780097 0.601972 La\n0.879507 0.742831 0.473941 La\n0.629063 0.219903 0.398028 La\n0.039251 0.697141 0.021723 La\n0.234941 0.514042 0.065365 La\n0.853655 0.427946 0.576864 La\n0.492362 0.953368 0.876704 La\n0.146345 0.572054 0.423136 La\n0.435090 0.411141 0.358981 La\n0.120493 0.257169 0.526059 La\n0.765059 0.485958 0.934635 La\n0.020420 0.095856 0.245448 La\n0.979580 0.904144 0.754552 La\n0.249675 0.438682 0.812355 La\n0.750325 0.561318 0.187645 La\n0.509392 0.261723 0.763018 La\n0.507638 0.046632 0.123296 La\n0.770803 0.871361 0.081272 La\n0.949735 0.256659 0.860655 Al\n0.449484 0.672479 0.117574 Al\n0.822400 0.366860 0.454173 Al\n0.786734 0.133603 0.821973 Al\n0.813024 0.941525 0.199475 Al\n0.213266 0.866397 0.178027 Al\n0.050265 0.743341 0.139345 Al\n0.576646 0.557624 0.523352 Al\n0.423354 0.442376 0.476648 Al\n0.550516 0.327521 0.882426 Al\n0.186976 0.058475 0.800525 Al\n0.177600 0.633140 0.545827 Al\n0.176232 0.546802 0.294698 I\n0.772566 0.832116 0.958446 I\n0.962271 0.578730 0.810428 I\n0.823768 0.453198 0.705302 I\n0.930485 0.109633 0.468866 I\n0.283859 0.799524 0.828596 I\n0.531013 0.376515 0.056996 I\n0.416266 0.057595 0.342651 I\n0.753954 0.735445 0.700651 I\n0.398770 0.132879 0.599372 I\n0.583734 0.942405 0.657349 I\n0.601230 0.867121 0.400628 I\n0.716141 0.200476 0.171404 I\n0.069515 0.890367 0.531134 I\n0.888259 0.705668 0.347885 I\n0.111741 0.294332 0.652115 I\n0.227434 0.167884 0.041554 I\n0.468987 0.623485 0.943004 I\n0.246046 0.264555 0.299349 I\n0.037729 0.421270 0.189572 I\n0.500000 0.000000 0.000000 I\n",
"nsites": 57,
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"I"
],
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"density": 5.413377978841496,
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"volume": 1939.4108982364223,
"volume_molar": 20.490184948522405,
"formula_full": "La24 Al12 I21",
"formula_reduced": "La8Al4I7",
"formula_anonymous": "A4B7C8",
"energy": -217.07191887,
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"updated_at": "2021-11-28T01:39:47.249000Z",
"spacegroup": 2
},
{
"id": "mp-1235116",
"created_at": "2022-09-04T14:48:29.862465Z",
"structure_string": "Sr4 Li1 Tb2 Ru2 O12\n1.0\n5.840091 0.000850 -0.141222\n0.000784 5.962943 -0.039225\n-0.167091 -0.056521 8.344451\nSr Li Tb Ru O\n4 1 2 2 12\ndirect\n0.942535 0.430080 0.790274 Sr\n0.513088 0.952718 0.742961 Sr\n0.482141 0.043298 0.243319 Sr\n0.001353 0.547974 0.233894 Sr\n0.151671 0.583952 0.560344 Li\n0.476774 0.499810 0.996792 Tb\n0.008847 0.019427 0.494895 Tb\n0.986009 0.994765 0.000887 Ru\n0.529508 0.499964 0.492285 Ru\n0.709249 0.198419 0.962946 O\n0.825727 0.677343 0.540487 O\n0.252008 0.790933 0.041752 O\n0.232730 0.316902 0.449184 O\n0.780882 0.726105 0.962426 O\n0.700740 0.222168 0.545676 O\n0.183146 0.271443 0.041261 O\n0.325796 0.791986 0.458267 O\n0.418390 0.526005 0.723305 O\n0.062909 0.015418 0.770184 O\n0.581836 0.481475 0.263602 O\n0.917994 0.982731 0.232135 O\n",
"nsites": 21,
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"elements": [
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"Tb",
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],
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"density": 6.114243882147329,
"density_atomic": 0.07230543574032798,
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"volume_molar": 8.328752462854164,
"formula_full": "Sr4 Li1 Tb2 Ru2 O12",
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{
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},
{
"id": "mp-1210263",
"created_at": "2022-09-04T14:48:29.872237Z",
"structure_string": "Np8 Mo16 O64\n1.0\n9.693930 0.000000 0.000000\n0.000000 10.309950 0.000000\n0.000000 0.000000 14.477927\nNp Mo O\n8 16 64\ndirect\n0.277144 0.966175 0.610391 Np\n0.722856 0.033825 0.389609 Np\n0.222856 0.466175 0.389609 Np\n0.722856 0.533825 0.110391 Np\n0.777144 0.533825 0.610391 Np\n0.277144 0.466175 0.889609 Np\n0.777144 0.033825 0.889609 Np\n0.222856 0.966175 0.110391 Np\n0.001271 0.724160 0.940577 Mo\n0.998729 0.275840 0.059423 Mo\n0.498729 0.224160 0.059423 Mo\n0.998729 0.775840 0.440577 Mo\n0.501271 0.775840 0.940577 Mo\n0.001271 0.224160 0.559423 Mo\n0.501271 0.275840 0.559423 Mo\n0.498729 0.724160 0.440577 Mo\n0.181369 0.604918 0.651785 Mo\n0.818631 0.395082 0.348215 Mo\n0.318631 0.104918 0.348215 Mo\n0.818631 0.895082 0.151785 Mo\n0.681369 0.895082 0.651785 Mo\n0.181369 0.104918 0.848215 Mo\n0.681369 0.395082 0.848215 Mo\n0.318631 0.604918 0.151785 Mo\n0.387567 0.673165 0.875315 O\n0.612433 0.326835 0.124685 O\n0.112433 0.173165 0.124685 O\n0.612433 0.826835 0.375315 O\n0.887567 0.826835 0.875315 O\n0.387567 0.173165 0.624685 O\n0.887567 0.326835 0.624685 O\n0.112433 0.673165 0.375315 O\n0.237621 0.570652 0.536767 O\n0.762379 0.429348 0.463233 O\n0.262379 0.070652 0.463233 O\n0.762379 0.929348 0.036767 O\n0.737621 0.929348 0.536767 O\n0.237621 0.070652 0.963233 O\n0.737621 0.429348 0.963233 O\n0.262379 0.570652 0.036767 O\n0.119472 0.831385 0.997310 O\n0.880528 0.168615 0.002690 O\n0.380528 0.331385 0.002690 O\n0.880528 0.668615 0.497310 O\n0.619472 0.668615 0.997310 O\n0.119472 0.331385 0.502690 O\n0.619472 0.168615 0.502690 O\n0.380528 0.831385 0.497310 O\n0.229583 0.769232 0.677543 O\n0.770417 0.230768 0.322457 O\n0.270417 0.269232 0.322457 O\n0.770417 0.730768 0.177543 O\n0.729583 0.730768 0.677543 O\n0.229583 0.269232 0.822457 O\n0.729583 0.230768 0.822457 O\n0.270417 0.769232 0.177543 O\n0.094360 0.608187 0.868716 O\n0.905640 0.391813 0.131284 O\n0.405640 0.108187 0.131284 O\n0.905640 0.891813 0.368716 O\n0.594360 0.891813 0.868716 O\n0.094360 0.108187 0.631284 O\n0.594360 0.391813 0.631284 O\n0.405640 0.608187 0.368716 O\n0.264642 0.997562 0.768038 O\n0.735358 0.002438 0.231962 O\n0.235358 0.497562 0.231962 O\n0.735358 0.502438 0.268038 O\n0.764642 0.502438 0.768038 O\n0.264642 0.497562 0.731962 O\n0.764642 0.002438 0.731962 O\n0.235358 0.997562 0.268038 O\n0.093580 0.862273 0.526780 O\n0.906420 0.137727 0.473220 O\n0.406420 0.362273 0.473220 O\n0.906420 0.637727 0.026780 O\n0.593580 0.637727 0.526780 O\n0.093580 0.362273 0.973220 O\n0.593580 0.137727 0.973220 O\n0.406420 0.862273 0.026780 O\n0.998077 0.582027 0.655918 O\n0.001923 0.417973 0.344082 O\n0.501923 0.082027 0.344082 O\n0.001923 0.917973 0.155918 O\n0.498077 0.917973 0.655918 O\n0.998077 0.082027 0.844082 O\n0.498077 0.417973 0.844082 O\n0.501923 0.582027 0.155918 O\n",
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{
"id": "mp-1187991",
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"structure_string": "Yb6 P2\n1.0\n6.621897 0.008710 -0.002964\n-3.303406 5.741928 0.001827\n-0.002356 0.000338 5.212722\nYb P\n6 2\ndirect\n0.175372 0.351001 0.250021 Yb\n0.649129 0.824751 0.250073 Yb\n0.175425 0.824662 0.249937 Yb\n0.824482 0.648664 0.749966 Yb\n0.351281 0.175477 0.749925 Yb\n0.824437 0.175527 0.750085 Yb\n0.333261 0.666701 0.749897 P\n0.666617 0.333220 0.250093 P\n",
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"updated_at": "2021-11-28T01:39:49.272000Z",
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}
]
}