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{
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{
"id": "mp-1245484",
"created_at": "2022-09-04T14:40:34.267966Z",
"structure_string": "Mn12 V32 N36\n1.0\n6.496956 0.000000 0.093211\n0.000000 8.193003 0.000000\n-4.273363 0.000000 14.038920\nMn V N\n12 32 36\ndirect\n0.501281 0.115325 0.754252 Mn\n0.498719 0.615325 0.745748 Mn\n0.498719 0.884675 0.245748 Mn\n0.501281 0.384675 0.254252 Mn\n0.861749 0.884958 0.522098 Mn\n0.138251 0.384958 0.977902 Mn\n0.138251 0.115042 0.477902 Mn\n0.861749 0.615042 0.022098 Mn\n0.840733 0.353728 0.528364 Mn\n0.159267 0.853728 0.971636 Mn\n0.159267 0.646272 0.471636 Mn\n0.840733 0.146272 0.028364 Mn\n0.565657 0.874203 0.069911 V\n0.434343 0.374203 0.430089 V\n0.434343 0.125797 0.930089 V\n0.565657 0.625797 0.569911 V\n0.594744 0.118986 0.568880 V\n0.405256 0.618986 0.931120 V\n0.405256 0.881014 0.431120 V\n0.594744 0.381014 0.068880 V\n0.773230 0.872988 0.706863 V\n0.226770 0.372988 0.793137 V\n0.226770 0.127012 0.293137 V\n0.773230 0.627012 0.206863 V\n0.774862 0.376408 0.702542 V\n0.225138 0.876408 0.797458 V\n0.225138 0.623592 0.297458 V\n0.774862 0.123592 0.202542 V\n0.703537 0.373494 0.895169 V\n0.296463 0.873494 0.604831 V\n0.296463 0.626506 0.104831 V\n0.703537 0.126506 0.395169 V\n0.948681 0.122011 0.836233 V\n0.051319 0.622011 0.663767 V\n0.051319 0.877989 0.163767 V\n0.948681 0.377989 0.336233 V\n0.041499 0.120052 0.654471 V\n0.958501 0.620052 0.845529 V\n0.958501 0.879948 0.345529 V\n0.041499 0.379948 0.154471 V\n0.315009 0.372243 0.622166 V\n0.684991 0.872243 0.877834 V\n0.684991 0.627757 0.377834 V\n0.315009 0.127757 0.122166 V\n0.580364 0.374002 0.567949 N\n0.419636 0.874002 0.932051 N\n0.419636 0.625998 0.432051 N\n0.580364 0.125998 0.067949 N\n0.510108 0.366158 0.755067 N\n0.489892 0.866158 0.744933 N\n0.489892 0.633842 0.244933 N\n0.510108 0.133842 0.255067 N\n0.704955 0.120568 0.894923 N\n0.295045 0.620568 0.605077 N\n0.295045 0.879432 0.105077 N\n0.704955 0.379432 0.394923 N\n0.593565 0.871556 0.567918 N\n0.406436 0.371556 0.932082 N\n0.406436 0.128444 0.432082 N\n0.593565 0.628444 0.067918 N\n0.771900 0.123278 0.704698 N\n0.228100 0.623278 0.795302 N\n0.228100 0.876722 0.295302 N\n0.771900 0.376722 0.204698 N\n0.037931 0.372324 0.651534 N\n0.962069 0.872324 0.848466 N\n0.962069 0.627676 0.348466 N\n0.037931 0.127676 0.151534 N\n0.962171 0.371067 0.845094 N\n0.037829 0.871067 0.654906 N\n0.037829 0.628933 0.154906 N\n0.962171 0.128933 0.345094 N\n0.312928 0.122689 0.608317 N\n0.687072 0.622689 0.891683 N\n0.687072 0.877311 0.391683 N\n0.312928 0.377311 0.108317 N\n0.224883 0.124060 0.793366 N\n0.775117 0.624060 0.706634 N\n0.775117 0.875940 0.206634 N\n0.224883 0.375940 0.293366 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"V",
"N"
],
"chemical_system": "Mn-N-V",
"density": 6.180706250007188,
"density_atomic": 0.10658860280008114,
"volume": 750.5492885580736,
"volume_molar": 5.649891828768221,
"formula_full": "Mn12 V32 N36",
"formula_reduced": "Mn3V8N9",
"formula_anonymous": "A3B8C9",
"energy": -777.0667776,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.803000Z",
"spacegroup": 14
},
{
"id": "mp-1245343",
"created_at": "2022-09-04T14:41:07.706656Z",
"structure_string": "Mn12 Ru32 N36\n1.0\n6.053841 0.000000 0.310367\n0.000000 8.858037 0.000000\n-3.411285 0.000000 16.938456\nMn Ru N\n12 32 36\ndirect\n0.541509 0.193011 0.755406 Mn\n0.458491 0.693011 0.744594 Mn\n0.458491 0.806989 0.244594 Mn\n0.541509 0.306989 0.255406 Mn\n0.729359 0.867291 0.540055 Mn\n0.270641 0.367291 0.959945 Mn\n0.270641 0.132709 0.459945 Mn\n0.729359 0.632709 0.040055 Mn\n0.884156 0.378252 0.595565 Mn\n0.115844 0.878252 0.904435 Mn\n0.115844 0.621748 0.404435 Mn\n0.884156 0.121748 0.095565 Mn\n0.515568 0.874919 0.098899 Ru\n0.484432 0.374919 0.401101 Ru\n0.484432 0.125081 0.901101 Ru\n0.515568 0.625081 0.598899 Ru\n0.552727 0.185543 0.588419 Ru\n0.447273 0.685543 0.911581 Ru\n0.447273 0.814457 0.411581 Ru\n0.552727 0.314457 0.088419 Ru\n0.733962 0.903634 0.724852 Ru\n0.266038 0.403634 0.775148 Ru\n0.266038 0.096366 0.275148 Ru\n0.733962 0.596366 0.224852 Ru\n0.784411 0.500562 0.716522 Ru\n0.215589 0.000562 0.783478 Ru\n0.215589 0.499438 0.283477 Ru\n0.784411 0.999438 0.216523 Ru\n0.660472 0.420066 0.899387 Ru\n0.339528 0.920066 0.600613 Ru\n0.339528 0.579934 0.100613 Ru\n0.660472 0.079934 0.399387 Ru\n0.937994 0.162106 0.884107 Ru\n0.062006 0.662106 0.615893 Ru\n0.062006 0.837894 0.115893 Ru\n0.937994 0.337894 0.384107 Ru\n0.004570 0.096959 0.641396 Ru\n0.995430 0.596959 0.858604 Ru\n0.995430 0.903041 0.358604 Ru\n0.004570 0.403041 0.141396 Ru\n0.245106 0.430436 0.522949 Ru\n0.754894 0.930436 0.977051 Ru\n0.754894 0.569564 0.477051 Ru\n0.245106 0.069564 0.022949 Ru\n0.602429 0.411199 0.614175 N\n0.397571 0.911199 0.885825 N\n0.397571 0.588801 0.385825 N\n0.602429 0.088801 0.114175 N\n0.605735 0.387427 0.784403 N\n0.394265 0.887427 0.715597 N\n0.394265 0.612573 0.215597 N\n0.605735 0.112573 0.284403 N\n0.929209 0.128485 0.994973 N\n0.070791 0.628485 0.505027 N\n0.070791 0.871515 0.005026 N\n0.929209 0.371515 0.494974 N\n0.446129 0.786536 0.525075 N\n0.553871 0.286536 0.974925 N\n0.553871 0.213464 0.474925 N\n0.446129 0.713464 0.025075 N\n0.731266 0.133889 0.691838 N\n0.268734 0.633889 0.808162 N\n0.268734 0.866111 0.308162 N\n0.731266 0.366111 0.191838 N\n0.073827 0.464340 0.677186 N\n0.926173 0.964340 0.822814 N\n0.926173 0.535660 0.322814 N\n0.073827 0.035660 0.177186 N\n0.079585 0.366365 0.867677 N\n0.920415 0.866365 0.632323 N\n0.920415 0.633635 0.132323 N\n0.079585 0.133635 0.367677 N\n0.216139 0.116274 0.562300 N\n0.783861 0.616274 0.937700 N\n0.783861 0.883726 0.437700 N\n0.216139 0.383726 0.062300 N\n0.225437 0.192801 0.726592 N\n0.774563 0.692801 0.773408 N\n0.774563 0.807199 0.273408 N\n0.225437 0.307199 0.226592 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Ru",
"N"
],
"chemical_system": "Mn-N-Ru",
"density": 7.957470139883565,
"density_atomic": 0.08717392100318595,
"volume": 917.7056518666429,
"volume_molar": 6.908190764735601,
"formula_full": "Mn12 Ru32 N36",
"formula_reduced": "Mn3Ru8N9",
"formula_anonymous": "A3B8C9",
"energy": -694.14012506,
"energy_per_atom": -8.676751563249999,
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"updated_at": "2021-11-28T01:35:08.818000Z",
"spacegroup": 14
},
{
"id": "mp-1245346",
"created_at": "2022-09-04T14:40:15.239007Z",
"structure_string": "Mn12 Co32 N36\n1.0\n5.825857 0.000000 0.128823\n0.000000 8.424671 0.000000\n-3.710593 0.000000 15.593719\nMn Co N\n12 32 36\ndirect\n0.556710 0.130070 0.740687 Mn\n0.443290 0.630070 0.759313 Mn\n0.443290 0.869930 0.259313 Mn\n0.556710 0.369930 0.240687 Mn\n0.759395 0.822386 0.552842 Mn\n0.240605 0.322386 0.947158 Mn\n0.240605 0.177614 0.447158 Mn\n0.759395 0.677614 0.052842 Mn\n0.731501 0.428790 0.568784 Mn\n0.268499 0.928790 0.931216 Mn\n0.268499 0.571210 0.431216 Mn\n0.731501 0.071210 0.068784 Mn\n0.431297 0.821705 0.103103 Co\n0.568703 0.321705 0.396897 Co\n0.568703 0.178295 0.896897 Co\n0.431297 0.678295 0.603103 Co\n0.559721 0.100288 0.571977 Co\n0.440279 0.600288 0.928023 Co\n0.440279 0.899712 0.428023 Co\n0.559721 0.399712 0.071977 Co\n0.823211 0.885216 0.724914 Co\n0.176789 0.385216 0.775086 Co\n0.176789 0.114784 0.275086 Co\n0.823211 0.614784 0.224914 Co\n0.683266 0.407113 0.717176 Co\n0.316734 0.907113 0.782824 Co\n0.316734 0.592887 0.282824 Co\n0.683266 0.092887 0.217176 Co\n0.747458 0.453726 0.878279 Co\n0.252542 0.953726 0.621721 Co\n0.252542 0.546274 0.121721 Co\n0.747458 0.046274 0.378279 Co\n0.963898 0.115379 0.874080 Co\n0.036102 0.615379 0.625920 Co\n0.036102 0.884621 0.125920 Co\n0.963898 0.384621 0.374080 Co\n0.008624 0.193276 0.641623 Co\n0.991376 0.693276 0.858377 Co\n0.991376 0.806724 0.358377 Co\n0.008624 0.306724 0.141623 Co\n0.180632 0.384265 0.548990 Co\n0.819368 0.884265 0.951010 Co\n0.819368 0.615735 0.451010 Co\n0.180632 0.115735 0.048990 Co\n0.476985 0.451791 0.613384 N\n0.523015 0.951791 0.886616 N\n0.523015 0.548209 0.386616 N\n0.476985 0.048209 0.113384 N\n0.500951 0.312188 0.790342 N\n0.499049 0.812188 0.709658 N\n0.499049 0.687812 0.209658 N\n0.500951 0.187812 0.290342 N\n0.848528 0.107801 0.971607 N\n0.151472 0.607801 0.528393 N\n0.151472 0.892199 0.028393 N\n0.848528 0.392199 0.471607 N\n0.456210 0.874860 0.545629 N\n0.543790 0.374860 0.954371 N\n0.543790 0.125140 0.454371 N\n0.456210 0.625140 0.045629 N\n0.766214 0.088202 0.674265 N\n0.233786 0.588202 0.825735 N\n0.233786 0.911798 0.325735 N\n0.766214 0.411798 0.174265 N\n0.970805 0.409949 0.665423 N\n0.029195 0.909949 0.834577 N\n0.029195 0.590051 0.334577 N\n0.970805 0.090051 0.165423 N\n0.998644 0.327992 0.858166 N\n0.001356 0.827992 0.641834 N\n0.001356 0.672008 0.141834 N\n0.998644 0.172008 0.358166 N\n0.207613 0.152335 0.554276 N\n0.792387 0.652335 0.945724 N\n0.792387 0.847665 0.445724 N\n0.207613 0.347665 0.054276 N\n0.249191 0.086843 0.713265 N\n0.750809 0.586843 0.786735 N\n0.750809 0.913157 0.286735 N\n0.249191 0.413157 0.213265 N\n",
"nsites": 80,
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"elements": [
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"N"
],
"chemical_system": "Co-Mn-N",
"density": 6.581368031667438,
"density_atomic": 0.103979654625787,
"volume": 769.3812822124913,
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"formula_full": "Mn12 Co32 N36",
"formula_reduced": "Mn3Co8N9",
"formula_anonymous": "A3B8C9",
"energy": -635.97504594,
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"updated_at": "2021-11-28T01:34:49.578000Z",
"spacegroup": 14
},
{
"id": "mp-1245427",
"created_at": "2022-09-04T14:44:29.651872Z",
"structure_string": "Mn12 Ni32 N36\n1.0\n5.848859 0.000000 0.470368\n0.000000 9.634362 0.000000\n-2.825662 0.000000 14.488294\nMn Ni N\n12 32 36\ndirect\n0.483106 0.057037 0.759948 Mn\n0.516894 0.557037 0.740052 Mn\n0.516894 0.942963 0.240052 Mn\n0.483106 0.442963 0.259948 Mn\n0.763938 0.831840 0.553435 Mn\n0.236062 0.331840 0.946565 Mn\n0.236062 0.168160 0.446565 Mn\n0.763938 0.668160 0.053435 Mn\n0.769550 0.369355 0.591001 Mn\n0.230450 0.869355 0.908999 Mn\n0.230450 0.630645 0.408999 Mn\n0.769550 0.130645 0.091001 Mn\n0.548582 0.878986 0.083531 Ni\n0.451418 0.378986 0.416469 Ni\n0.451418 0.121014 0.916469 Ni\n0.548582 0.621014 0.583531 Ni\n0.578650 0.067128 0.582418 Ni\n0.421350 0.567128 0.917582 Ni\n0.421350 0.932872 0.417582 Ni\n0.578650 0.432872 0.082418 Ni\n0.808043 0.842411 0.744548 Ni\n0.191957 0.342411 0.755452 Ni\n0.191957 0.157589 0.255452 Ni\n0.808043 0.657589 0.244548 Ni\n0.738767 0.320247 0.788830 Ni\n0.261233 0.820247 0.711170 Ni\n0.261233 0.679753 0.211170 Ni\n0.738767 0.179753 0.288830 Ni\n0.828831 0.328062 0.974488 Ni\n0.171169 0.828062 0.525512 Ni\n0.171169 0.671938 0.025512 Ni\n0.828831 0.171938 0.474488 Ni\n0.004433 0.095730 0.900626 Ni\n0.995567 0.595730 0.599374 Ni\n0.995567 0.904270 0.099374 Ni\n0.004433 0.404270 0.400626 Ni\n0.980553 0.105152 0.646250 Ni\n0.019447 0.605152 0.853750 Ni\n0.019447 0.894848 0.353750 Ni\n0.980553 0.394848 0.146250 Ni\n0.295810 0.324482 0.585832 Ni\n0.704190 0.824482 0.914168 Ni\n0.704190 0.675518 0.414168 Ni\n0.295810 0.175518 0.085832 Ni\n0.522891 0.444105 0.635093 N\n0.477109 0.944105 0.864907 N\n0.477109 0.555895 0.364907 N\n0.522891 0.055895 0.135093 N\n0.453855 0.228916 0.799152 N\n0.546145 0.728916 0.700848 N\n0.546145 0.771084 0.200848 N\n0.453855 0.271084 0.299152 N\n0.756874 0.132076 0.973337 N\n0.243126 0.632076 0.526663 N\n0.243126 0.867924 0.026663 N\n0.756874 0.367924 0.473337 N\n0.474003 0.885634 0.541796 N\n0.525997 0.385634 0.958204 N\n0.525997 0.114366 0.458204 N\n0.474003 0.614366 0.041796 N\n0.728946 0.031594 0.697093 N\n0.271054 0.531594 0.802907 N\n0.271054 0.968406 0.302907 N\n0.728946 0.468406 0.197093 N\n0.049629 0.415369 0.640319 N\n0.950371 0.915369 0.859681 N\n0.950371 0.584631 0.359681 N\n0.049629 0.084631 0.140319 N\n0.015268 0.279796 0.857478 N\n0.984732 0.779796 0.642522 N\n0.984732 0.720204 0.142522 N\n0.015268 0.220204 0.357478 N\n0.112873 0.172647 0.548085 N\n0.887127 0.672647 0.951915 N\n0.887127 0.827353 0.451915 N\n0.112873 0.327353 0.048085 N\n0.234965 0.011364 0.697449 N\n0.765035 0.511364 0.802551 N\n0.765035 0.988636 0.302551 N\n0.234965 0.488636 0.197449 N\n",
"nsites": 80,
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"elements": [
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"N"
],
"chemical_system": "Mn-N-Ni",
"density": 6.091067090419951,
"density_atomic": 0.09647611725247364,
"volume": 829.2207675672065,
"volume_molar": 6.242105229256201,
"formula_full": "Mn12 Ni32 N36",
"formula_reduced": "Mn3Ni8N9",
"formula_anonymous": "A3B8C9",
"energy": -589.1175465,
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"updated_at": "2021-11-28T01:36:41.683000Z",
"spacegroup": 14
},
{
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"volume_molar": 7.351487043074009,
"formula_full": "Li16 V6 P16 O58",
"formula_reduced": "Li8V3P8O29",
"formula_anonymous": "A3B8C8D29",
"energy": -719.2088140300001,
"energy_per_atom": -7.491758479479167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -669.16281403,
"band_gap": 0.6445000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0047869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.676000Z",
"spacegroup": 5
}
]
}