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{
"id": "mp-1222801",
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"structure_string": "La1 Nd1 Cu1 O4\n1.0\n-1.895259 1.895259 6.522991\n1.895259 -1.895259 6.522991\n1.895259 1.895259 -6.522991\nLa Nd Cu O\n1 1 1 4\ndirect\n0.359623 0.359623 0.000000 La\n0.636293 0.636293 0.000000 Nd\n0.000276 0.000276 0.000000 Cu\n0.813639 0.813639 0.000000 O\n0.183783 0.183783 0.000000 O\n0.003193 0.503193 0.500000 O\n0.503193 0.003193 0.500000 O\n",
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{
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"structure_string": "V2 O3 F3\n1.0\n-5.185264 0.000000 0.000000\n2.579059 4.572316 0.000000\n-0.021480 -2.982946 -4.439797\nV O F\n2 3 3\ndirect\n0.983665 0.031380 0.977613 V\n0.490317 0.544831 0.456404 V\n0.186827 0.671288 0.260766 O\n0.749500 0.809650 0.265841 O\n0.825685 0.309605 0.759225 O\n0.339346 0.246020 0.262240 F\n0.260629 0.164188 0.751094 F\n0.664028 0.723038 0.766818 F\n",
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{
"id": "mp-1212141",
"created_at": "2022-09-04T14:48:19.361690Z",
"structure_string": "La14 Br6 O36\n1.0\n7.978597 -13.819335 0.000000\n7.978597 13.819335 0.000000\n0.000000 0.000000 4.462011\nLa Br O\n14 6 36\ndirect\n0.535318 0.876187 0.750000 La\n0.464682 0.123813 0.250000 La\n0.340869 0.464682 0.750000 La\n0.659131 0.535318 0.250000 La\n0.123813 0.659131 0.750000 La\n0.876187 0.340869 0.250000 La\n0.917607 0.152733 0.750000 La\n0.082393 0.847267 0.250000 La\n0.235127 0.082393 0.750000 La\n0.764873 0.917607 0.250000 La\n0.847267 0.764873 0.750000 La\n0.152733 0.235127 0.250000 La\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.561259 0.621406 0.750000 Br\n0.438741 0.378594 0.250000 Br\n0.060147 0.438741 0.750000 Br\n0.939853 0.561259 0.250000 Br\n0.378594 0.939853 0.750000 Br\n0.621406 0.060147 0.250000 Br\n0.833132 0.358703 0.750000 O\n0.166868 0.641297 0.250000 O\n0.525570 0.166868 0.750000 O\n0.474430 0.833132 0.250000 O\n0.641297 0.474430 0.750000 O\n0.358703 0.525570 0.250000 O\n0.709998 0.952365 0.750000 O\n0.290002 0.047635 0.250000 O\n0.242367 0.290002 0.750000 O\n0.757633 0.709998 0.250000 O\n0.047635 0.757633 0.750000 O\n0.952365 0.242367 0.250000 O\n0.855691 0.976353 0.750000 O\n0.144309 0.023647 0.250000 O\n0.120662 0.144309 0.750000 O\n0.879338 0.855691 0.250000 O\n0.023647 0.879338 0.750000 O\n0.976353 0.120662 0.250000 O\n0.823803 0.261427 0.750000 O\n0.176197 0.738573 0.250000 O\n0.437624 0.176197 0.750000 O\n0.562376 0.823803 0.250000 O\n0.738573 0.562376 0.750000 O\n0.261427 0.437624 0.250000 O\n0.727701 0.824601 0.750000 O\n0.272299 0.175399 0.250000 O\n0.096901 0.272299 0.750000 O\n0.903099 0.727701 0.250000 O\n0.175399 0.903099 0.750000 O\n0.824601 0.096901 0.250000 O\n0.426508 0.695883 0.750000 O\n0.573492 0.304117 0.250000 O\n0.269375 0.573492 0.750000 O\n0.730625 0.426508 0.250000 O\n0.304117 0.730625 0.750000 O\n0.695883 0.269375 0.250000 O\n",
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"formula_full": "La14 Br6 O36",
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"spacegroup": 176
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{
"id": "mp-758748",
"created_at": "2022-09-04T14:48:19.363879Z",
"structure_string": "Co6 O2 F10\n1.0\n4.713902 0.000000 0.000000\n0.000000 4.717604 0.000000\n0.000000 0.000000 9.525872\nCo O F\n6 2 10\ndirect\n0.782850 0.028863 0.000000 Co\n0.753485 0.989106 0.338683 Co\n0.753485 0.989106 0.661317 Co\n0.246515 0.489106 0.161317 Co\n0.246515 0.489106 0.838683 Co\n0.217150 0.528863 0.500000 Co\n0.948040 0.796148 0.500000 O\n0.051960 0.296148 0.000000 O\n0.947013 0.802595 0.164848 F\n0.947013 0.802595 0.835152 F\n0.052987 0.302595 0.335152 F\n0.052987 0.302595 0.664848 F\n0.440621 0.690211 0.667196 F\n0.466760 0.711164 0.000000 F\n0.440621 0.690211 0.332804 F\n0.559379 0.190211 0.167196 F\n0.559379 0.190211 0.832804 F\n0.533240 0.211164 0.500000 F\n",
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"elements": [
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"chemical_system": "Co-F-O",
"density": 4.511796768413725,
"density_atomic": 0.08497002206945713,
"volume": 211.83941773354186,
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"formula_full": "Co6 O2 F10",
"formula_reduced": "Co3OF5",
"formula_anonymous": "AB3C5",
"energy": -109.17413466,
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"spacegroup": 31
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{
"id": "mp-1248448",
"created_at": "2022-09-04T14:48:19.387812Z",
"structure_string": "Al2 Fe4 O8\n1.0\n-2.661471 2.661471 5.226377\n2.661471 -2.661471 5.226377\n2.661471 2.661471 -5.226377\nAl Fe O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.375000 0.625000 0.250000 Fe\n0.375000 0.125000 0.750000 Fe\n0.375000 0.625000 0.750000 Fe\n0.875000 0.625000 0.250000 Fe\n0.781211 0.260045 0.108846 O\n0.151199 0.672365 0.891154 O\n0.968789 0.989955 0.391154 O\n0.598801 0.577635 0.608846 O\n0.010045 0.401199 0.978834 O\n0.422365 0.031211 0.021166 O\n0.327635 0.218789 0.478834 O\n0.739955 0.848801 0.521166 O\n",
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"elements": [
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"density": 4.545299579555693,
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"volume": 148.08265829306112,
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"formula_full": "Al2 Fe4 O8",
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"energy": -106.65174308,
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{
"id": "mp-1226906",
"created_at": "2022-09-04T14:48:19.393820Z",
"structure_string": "Ce2 Fe3 Rh1\n1.0\n4.654634 -2.491784 0.000000\n4.654634 2.491784 0.000000\n3.320697 0.000000 4.104580\nCe Fe Rh\n2 3 1\ndirect\n0.121424 0.121424 0.121424 Ce\n0.878576 0.878576 0.878576 Ce\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Rh\n",
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"volume": 95.21264953940704,
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"formula_full": "Ce2 Fe3 Rh1",
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{
"id": "mp-980666",
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"structure_string": "Sr4 Dy8 S16\n1.0\n4.002278 0.000000 0.000000\n0.000000 12.001529 0.000000\n0.000000 0.000000 14.378517\nSr Dy S\n4 8 16\ndirect\n0.250000 0.756993 0.161345 Sr\n0.750000 0.743007 0.661345 Sr\n0.250000 0.256993 0.338655 Sr\n0.750000 0.243007 0.838655 Sr\n0.250000 0.429605 0.109642 Dy\n0.750000 0.070395 0.609642 Dy\n0.250000 0.929605 0.390358 Dy\n0.750000 0.570395 0.890358 Dy\n0.250000 0.420458 0.601377 Dy\n0.750000 0.079542 0.101377 Dy\n0.250000 0.920458 0.898623 Dy\n0.750000 0.579542 0.398623 Dy\n0.250000 0.020599 0.215830 S\n0.750000 0.479401 0.715830 S\n0.250000 0.520599 0.284170 S\n0.750000 0.979401 0.784170 S\n0.250000 0.131529 0.974510 S\n0.750000 0.368471 0.474510 S\n0.250000 0.631529 0.525490 S\n0.750000 0.868471 0.025490 S\n0.250000 0.208648 0.676102 S\n0.750000 0.291352 0.176102 S\n0.250000 0.708648 0.823898 S\n0.750000 0.791352 0.323898 S\n0.250000 0.416274 0.920782 S\n0.750000 0.083726 0.420782 S\n0.250000 0.916274 0.579218 S\n0.750000 0.583726 0.079218 S\n",
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{
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"structure_string": "Mn1 Cd3 F6\n1.0\n-3.074166 -4.917792 0.107478\n-4.630849 5.915746 -0.431500\n0.101767 1.090543 -12.372978\nMn Cd F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.915595 0.225127 0.922027 F\n0.084405 0.774873 0.077973 F\n0.926370 0.973769 0.653105 F\n0.073630 0.026231 0.346895 F\n0.698580 0.805302 0.935761 F\n0.301420 0.194698 0.064239 F\n",
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"formula_full": "Mn1 Cd3 F6",
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{
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"created_at": "2022-09-04T14:48:19.408795Z",
"structure_string": "Mg6 Sb2\n1.0\n3.129330 -5.420158 0.000000\n3.129330 5.420158 0.000000\n0.000000 0.000000 5.439521\nMg Sb\n6 2\ndirect\n0.329159 0.164579 0.250000 Mg\n0.835421 0.164579 0.250000 Mg\n0.835421 0.670841 0.250000 Mg\n0.670841 0.835421 0.750000 Mg\n0.164579 0.329159 0.750000 Mg\n0.164579 0.835421 0.750000 Mg\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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"formula_full": "Mg6 Sb2",
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{
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"structure_string": "Hg3 O3\n1.0\n1.878648 -3.253913 0.000000\n1.878648 3.253913 0.000000\n0.000000 0.000000 8.951613\nHg O\n3 3\ndirect\n0.227662 0.227662 0.000000 Hg\n0.000000 0.772338 0.666667 Hg\n0.772338 0.000000 0.333333 Hg\n0.560642 0.560642 0.500000 O\n0.000000 0.439358 0.166667 O\n0.439358 0.000000 0.833333 O\n",
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{
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"structure_string": "Na4 Cu8 O8\n1.0\n2.981081 0.000000 0.000000\n0.000000 6.200034 0.000000\n0.000000 0.000000 13.296174\nNa Cu O\n4 8 8\ndirect\n0.750000 0.851295 0.922488 Na\n0.250000 0.148705 0.077512 Na\n0.750000 0.351295 0.577512 Na\n0.250000 0.648705 0.422488 Na\n0.750000 0.366334 0.887083 Cu\n0.250000 0.633666 0.112917 Cu\n0.750000 0.866334 0.612917 Cu\n0.250000 0.133666 0.387083 Cu\n0.750000 0.886473 0.242040 Cu\n0.250000 0.113527 0.757960 Cu\n0.750000 0.386473 0.257960 Cu\n0.250000 0.613527 0.742040 Cu\n0.750000 0.851679 0.102609 O\n0.250000 0.148321 0.897391 O\n0.750000 0.351679 0.397391 O\n0.250000 0.648321 0.602609 O\n0.750000 0.420934 0.120020 O\n0.250000 0.579066 0.879980 O\n0.750000 0.920934 0.379980 O\n0.250000 0.079066 0.620020 O\n",
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0178357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.206000Z",
"spacegroup": 62
},
{
"id": "mp-680422",
"created_at": "2022-09-04T14:48:16.695661Z",
"structure_string": "C16 Br64\n1.0\n6.312682 11.128880 0.000000\n-6.312682 11.128880 0.000000\n0.000000 7.793672 20.532795\nC Br\n16 64\ndirect\n0.557835 0.189887 0.623244 C\n0.054721 0.635218 0.628577 C\n0.635218 0.054721 0.128577 C\n0.872025 0.935492 0.878248 C\n0.945279 0.364782 0.371423 C\n0.810113 0.442165 0.876756 C\n0.680371 0.561008 0.120493 C\n0.064508 0.127975 0.621752 C\n0.364782 0.945279 0.871423 C\n0.127975 0.064508 0.121752 C\n0.442165 0.810113 0.376756 C\n0.935492 0.872025 0.378248 C\n0.561008 0.680371 0.620493 C\n0.189887 0.557835 0.123244 C\n0.438992 0.319629 0.379507 C\n0.319629 0.438992 0.879507 C\n0.890217 0.775519 0.644208 Br\n0.362745 0.895944 0.299832 Br\n0.183874 0.165298 0.045778 Br\n0.847536 0.542687 0.106415 Br\n0.542687 0.847536 0.606415 Br\n0.895944 0.362745 0.799832 Br\n0.688134 0.397918 0.138787 Br\n0.602962 0.807815 0.356937 Br\n0.608833 0.659457 0.042148 Br\n0.046082 0.999316 0.602836 Br\n0.900909 0.268600 0.641214 Br\n0.868530 0.427054 0.294339 Br\n0.157543 0.690353 0.553354 Br\n0.664270 0.101793 0.550562 Br\n0.040575 0.502527 0.610852 Br\n0.192185 0.397038 0.143063 Br\n0.309647 0.842457 0.946646 Br\n0.359526 0.535292 0.099657 Br\n0.834702 0.816126 0.454222 Br\n0.101793 0.664270 0.050562 Br\n0.340543 0.391167 0.457852 Br\n0.953918 0.000684 0.397164 Br\n0.842457 0.309647 0.446646 Br\n0.497473 0.959425 0.889148 Br\n0.637255 0.104056 0.700168 Br\n0.268600 0.900909 0.141214 Br\n0.602082 0.311866 0.361213 Br\n0.576780 0.645690 0.194462 Br\n0.731400 0.099091 0.858786 Br\n0.000684 0.953918 0.897164 Br\n0.572946 0.131470 0.205661 Br\n0.311866 0.602082 0.861213 Br\n0.645690 0.576780 0.694462 Br\n0.427054 0.868530 0.794339 Br\n0.640474 0.464708 0.900343 Br\n0.659457 0.608833 0.542148 Br\n0.152464 0.457313 0.893585 Br\n0.104056 0.637255 0.200168 Br\n0.131470 0.572946 0.705661 Br\n0.224481 0.109783 0.855792 Br\n0.502527 0.040575 0.110852 Br\n0.690353 0.157543 0.053354 Br\n0.816126 0.834702 0.954222 Br\n0.775519 0.890217 0.144208 Br\n0.959425 0.497473 0.389148 Br\n0.335730 0.898207 0.449438 Br\n0.146203 0.061775 0.697145 Br\n0.423220 0.354310 0.805538 Br\n0.457313 0.152464 0.393585 Br\n0.807815 0.602962 0.856937 Br\n0.165298 0.183874 0.545778 Br\n0.391167 0.340543 0.957852 Br\n0.397038 0.192185 0.643063 Br\n0.898207 0.335730 0.949438 Br\n0.099091 0.731400 0.358786 Br\n0.109783 0.224481 0.355792 Br\n0.999316 0.046082 0.102836 Br\n0.853797 0.938225 0.302855 Br\n0.397918 0.688134 0.638787 Br\n0.354310 0.423220 0.305538 Br\n0.938225 0.853797 0.802855 Br\n0.464708 0.640474 0.400343 Br\n0.535292 0.359526 0.599657 Br\n0.061775 0.146203 0.197145 Br\n",
"nsites": 80,
"nelements": 2,
"elements": [
"C",
"Br"
],
"chemical_system": "Br-C",
"density": 3.0540428815477614,
"density_atomic": 0.02772978793039352,
"volume": 2884.9841982496796,
"volume_molar": 21.717226165294147,
"formula_full": "C16 Br64",
"formula_reduced": "CBr4",
"formula_anonymous": "AB4",
"energy": -269.73779791,
"energy_per_atom": -3.371722473875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.56179791,
"band_gap": 2.9265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0692229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.465000Z",
"spacegroup": 15
}
]
}