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{
"id": "mp-706605",
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"structure_string": "K16 Zr4 H40 C32 O84\n1.0\n11.030730 0.000000 -1.062527\n0.000000 12.634438 0.000000\n-0.304729 0.000000 16.533247\nK Zr H C O\n16 4 40 32 84\ndirect\n0.505149 0.576749 0.816594 K\n0.494851 0.076749 0.683406 K\n0.494851 0.423251 0.183406 K\n0.505149 0.923251 0.316594 K\n0.866309 0.346676 0.760842 K\n0.133691 0.846676 0.739158 K\n0.133691 0.653324 0.239158 K\n0.866309 0.153323 0.260842 K\n0.597232 0.159992 0.092827 K\n0.402768 0.659992 0.407173 K\n0.402768 0.840008 0.907173 K\n0.597232 0.340008 0.592827 K\n0.016271 0.737673 0.005792 K\n0.983729 0.237673 0.494208 K\n0.983729 0.262327 0.994208 K\n0.016271 0.762327 0.505792 K\n0.250657 0.344049 0.827582 Zr\n0.749343 0.844049 0.672418 Zr\n0.749343 0.655951 0.172418 Zr\n0.250657 0.155951 0.327582 Zr\n0.895087 0.388132 0.341402 H\n0.104913 0.888132 0.158598 H\n0.104913 0.611868 0.658598 H\n0.895087 0.111868 0.841402 H\n0.789237 0.370215 0.397142 H\n0.210763 0.870215 0.102858 H\n0.210763 0.629785 0.602858 H\n0.789237 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"elements": [
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"updated_at": "2021-11-28T01:35:50.503000Z",
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},
{
"id": "mp-735783",
"created_at": "2022-09-04T14:40:24.039529Z",
"structure_string": "Ba4 Na4 Fe16 P24 H12 O100\n1.0\n9.424024 0.000000 -0.306487\n0.000000 22.913140 0.000000\n-0.005591 0.000000 9.141725\nBa Na Fe P H O\n4 4 16 24 12 100\ndirect\n0.342145 0.082490 0.963413 Ba\n0.657855 0.582490 0.536587 Ba\n0.657855 0.917510 0.036587 Ba\n0.342145 0.417510 0.463413 Ba\n0.285544 0.511362 0.881314 Na\n0.714456 0.011362 0.618686 Na\n0.714456 0.488638 0.118686 Na\n0.285544 0.988638 0.381314 Na\n0.082769 0.210890 0.718112 Fe\n0.917231 0.710890 0.781888 Fe\n0.917231 0.789110 0.281888 Fe\n0.082769 0.289110 0.218112 Fe\n0.834341 0.124337 0.459836 Fe\n0.165659 0.624337 0.040164 Fe\n0.165659 0.875663 0.540164 Fe\n0.834341 0.375663 0.959836 Fe\n0.336580 0.375926 0.966981 Fe\n0.663420 0.875926 0.533019 Fe\n0.663420 0.624074 0.033019 Fe\n0.336580 0.124074 0.466981 Fe\n0.582002 0.208475 0.206338 Fe\n0.417998 0.708475 0.293662 Fe\n0.417998 0.791525 0.793662 Fe\n0.582002 0.291525 0.706338 Fe\n0.832121 0.251880 0.961141 P\n0.167879 0.751880 0.538859 P\n0.167879 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"density": 3.2725003317820964,
"density_atomic": 0.0810549376434433,
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"volume_molar": 7.42970253890158,
"formula_full": "Ba4 Na4 Fe16 P24 H12 O100",
"formula_reduced": "BaNaFe4P6H3O25",
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"energy": -1177.86355984,
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"updated_at": "2021-11-28T01:34:53.854000Z",
"spacegroup": 14
},
{
"id": "mp-1202462",
"created_at": "2022-09-04T14:39:25.794356Z",
"structure_string": "Sr20 Ti32 O84\n1.0\n-5.650871 0.039405 0.000000\n0.000000 0.000000 -15.712114\n0.225822 -32.015309 0.000000\nSr Ti O\n20 32 84\ndirect\n0.512280 -0.000000 0.178561 Sr\n0.487720 -0.000000 0.821439 Sr\n0.508623 0.745375 0.178076 Sr\n0.508623 0.254625 0.178076 Sr\n0.491377 0.254625 0.821924 Sr\n0.491377 0.745375 0.821924 Sr\n0.499384 0.500000 0.182329 Sr\n0.500616 0.500000 0.817671 Sr\n0.003407 -0.000000 0.088347 Sr\n0.996593 -0.000000 0.911653 Sr\n0.002401 0.755180 0.085547 Sr\n0.002401 0.244820 0.085547 Sr\n0.997599 0.244820 0.914453 Sr\n0.997599 0.755180 0.914453 Sr\n0.998562 0.500000 0.083445 Sr\n0.001438 0.500000 0.916555 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.753656 0.000000 Sr\n0.500000 0.246344 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.342287 0.893429 0.270899 Ti\n0.342287 0.106571 0.270899 Ti\n0.657713 0.106571 0.729101 Ti\n0.657713 0.893429 0.729101 Ti\n0.846128 0.816067 0.275807 Ti\n0.846128 0.183933 0.275807 Ti\n0.153872 0.183933 0.724193 Ti\n0.153872 0.816067 0.724193 Ti\n0.993022 0.608894 0.254304 Ti\n0.993022 0.391106 0.254304 Ti\n0.006978 0.391106 0.745696 Ti\n0.006978 0.608894 0.745696 Ti\n0.007724 0.872903 0.174772 Ti\n0.007724 0.127097 0.174772 Ti\n0.992276 0.127097 0.825228 Ti\n0.992276 0.872903 0.825228 Ti\n0.018869 0.624221 0.166429 Ti\n0.018869 0.375779 0.166429 Ti\n0.981131 0.375779 0.833571 Ti\n0.981131 0.624221 0.833571 Ti\n0.500981 0.876009 0.088357 Ti\n0.500981 0.123991 0.088357 Ti\n0.499019 0.123991 0.911643 Ti\n0.499019 0.876009 0.911643 Ti\n0.503454 0.624835 0.085855 Ti\n0.503454 0.375165 0.085855 Ti\n0.496546 0.375165 0.914145 Ti\n0.496546 0.624835 0.914145 Ti\n0.000000 0.876555 0.000000 Ti\n0.000000 0.123445 0.000000 Ti\n0.000000 0.627549 0.000000 Ti\n0.000000 0.372451 0.000000 Ti\n0.060867 0.892716 0.297057 O\n0.060867 0.107284 0.297057 O\n0.939133 0.107284 0.702943 O\n0.939133 0.892716 0.702943 O\n0.553346 0.823982 0.298271 O\n0.553346 0.176018 0.298271 O\n0.446654 0.176018 0.701729 O\n0.446654 0.823982 0.701729 O\n0.964124 0.708847 0.283935 O\n0.964124 0.291153 0.283935 O\n0.035876 0.291153 0.716065 O\n0.035876 0.708847 0.716065 O\n0.471608 -0.000000 0.263377 O\n0.528392 -0.000000 0.736623 O\n0.982307 0.500000 0.276984 O\n0.017693 0.500000 0.723016 O\n0.279867 0.861858 0.217200 O\n0.279867 0.138142 0.217200 O\n0.720133 0.138142 0.782800 O\n0.720133 0.861858 0.782800 O\n0.785907 0.847573 0.221133 O\n0.785907 0.152427 0.221133 O\n0.214093 0.152427 0.778867 O\n0.214093 0.847573 0.778867 O\n0.238095 0.618341 0.219235 O\n0.238095 0.381659 0.219235 O\n0.761905 0.381659 0.780765 O\n0.761905 0.618341 0.780765 O\n0.771647 0.619042 0.211870 O\n0.771647 0.380958 0.211870 O\n0.228353 0.380958 0.788130 O\n0.228353 0.619042 0.788130 O\n0.999591 -0.000000 0.179215 O\n0.000409 -0.000000 0.820785 O\n0.028803 0.748462 0.166011 O\n0.028803 0.251538 0.166011 O\n0.971197 0.251538 0.833989 O\n0.971197 0.748462 0.833989 O\n0.018903 0.500000 0.163757 O\n0.981097 0.500000 0.836243 O\n0.256912 0.883440 0.131365 O\n0.256912 0.116560 0.131365 O\n0.743088 0.116560 0.868635 O\n0.743088 0.883440 0.868635 O\n0.752122 0.878280 0.134048 O\n0.752122 0.121720 0.134048 O\n0.247878 0.121720 0.865952 O\n0.247878 0.878280 0.865952 O\n0.311607 0.622048 0.135057 O\n0.311607 0.377952 0.135057 O\n0.688393 0.377952 0.864943 O\n0.688393 0.622048 0.864943 O\n0.793576 0.626996 0.122361 O\n0.793576 0.373004 0.122361 O\n0.206424 0.373004 0.877639 O\n0.206424 0.626996 0.877639 O\n0.503038 0.752347 0.087993 O\n0.503038 0.247653 0.087993 O\n0.496962 0.247653 0.912007 O\n0.496962 0.752347 0.912007 O\n0.515060 -0.000000 0.085598 O\n0.484940 -0.000000 0.914402 O\n0.511321 0.500000 0.083236 O\n0.488679 0.500000 0.916764 O\n0.255729 0.876118 0.043440 O\n0.255729 0.123882 0.043440 O\n0.744271 0.123882 0.956560 O\n0.744271 0.876118 0.956560 O\n0.758610 0.874711 0.044611 O\n0.758610 0.125289 0.044611 O\n0.241390 0.125289 0.955389 O\n0.241390 0.874711 0.955389 O\n0.226680 0.627627 0.048339 O\n0.226680 0.372373 0.048339 O\n0.773320 0.372373 0.951661 O\n0.773320 0.627627 0.951661 O\n0.726706 0.627937 0.037920 O\n0.726706 0.372063 0.037920 O\n0.273294 0.372063 0.962080 O\n0.273294 0.627937 0.962080 O\n0.000000 -0.000000 0.000000 O\n0.000000 0.751105 0.000000 O\n0.000000 0.248895 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.7037397156385814,
"density_atomic": 0.04784676257667396,
"volume": 2842.4075669082386,
"volume_molar": 12.586307695007743,
"formula_full": "Sr20 Ti32 O84",
"formula_reduced": "Sr5Ti8O21",
"formula_anonymous": "A5B8C21",
"energy": -1177.93142452,
"energy_per_atom": -8.661260474411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1120.22342452,
"band_gap": 1.8658,
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"is_magnetic": false,
"total_magnetization": 9.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.511000Z",
"spacegroup": 10
},
{
"id": "mp-1247722",
"created_at": "2022-09-04T14:40:40.158066Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O90\n1.0\n10.869341 -0.001869 -0.101859\n-0.001934 15.187126 0.008099\n-0.099701 0.006147 10.811688\nSr Ca Mn Al O\n4 28 28 4 90\ndirect\n0.002314 0.119452 0.500681 Sr\n0.498677 0.371655 0.990960 Sr\n0.244603 0.376718 0.247991 Sr\n0.257081 0.122980 0.237573 Sr\n0.007120 0.110886 0.004674 Ca\n0.017148 0.629242 0.499085 Ca\n0.019261 0.626847 0.996091 Ca\n0.535000 0.125233 0.495643 Ca\n0.530439 0.123733 0.995170 Ca\n0.524355 0.634107 0.510732 Ca\n0.523878 0.624785 0.979631 Ca\n0.496400 0.371408 0.509050 Ca\n0.480887 0.873272 0.998905 Ca\n0.478985 0.873490 0.508906 Ca\n0.973663 0.383011 0.004597 Ca\n0.961485 0.384381 0.499038 Ca\n0.978721 0.873660 0.006345 Ca\n0.973868 0.872587 0.503031 Ca\n0.234171 0.391119 0.763368 Ca\n0.233157 0.875779 0.245406 Ca\n0.227759 0.872027 0.748180 Ca\n0.738261 0.364627 0.244789 Ca\n0.733473 0.374430 0.749198 Ca\n0.733238 0.874344 0.245347 Ca\n0.728801 0.876065 0.741814 Ca\n0.264435 0.114448 0.758319 Ca\n0.240414 0.634030 0.242277 Ca\n0.268836 0.628476 0.755391 Ca\n0.767295 0.120476 0.255052 Ca\n0.778103 0.122157 0.756020 Ca\n0.777268 0.626761 0.254901 Ca\n0.772099 0.625410 0.755077 Ca\n0.002040 -0.000475 0.250902 Mn\n0.997632 0.995473 0.752778 Mn\n0.000726 0.499010 0.251838 Mn\n0.995398 0.499498 0.751582 Mn\n0.496185 0.000516 0.745205 Mn\n0.512055 0.490600 0.241967 Mn\n0.499108 0.500722 0.746494 Mn\n0.250717 0.000127 -0.000769 Mn\n0.249242 0.501934 0.002412 Mn\n0.237451 0.499242 0.511740 Mn\n0.750579 0.996560 0.995394 Mn\n0.745681 0.998371 0.496584 Mn\n0.753360 0.502483 0.999548 Mn\n0.744240 0.504069 0.500555 Mn\n0.252266 0.240394 0.478433 Mn\n0.249557 0.751367 0.998710 Mn\n0.249874 0.750557 0.498772 Mn\n0.762841 0.246286 0.005630 Mn\n0.749451 0.250544 0.503173 Mn\n0.749054 0.750193 0.998968 Mn\n0.748382 0.750778 0.498536 Mn\n0.004292 0.251211 0.762820 Mn\n0.998404 0.752498 0.250375 Mn\n0.998256 0.750080 0.749526 Mn\n0.501649 0.242828 0.247883 Mn\n0.515328 0.242618 0.751689 Mn\n0.497149 0.760063 0.254032 Mn\n0.499271 0.752025 0.751079 Mn\n0.515656 0.998984 0.228702 Al\n0.227378 0.992969 0.516023 Al\n0.275178 0.247013 0.975182 Al\n0.983255 0.250888 0.270220 Al\n0.106472 0.769900 0.106073 O\n0.104772 0.771195 0.604561 O\n0.616365 0.264870 0.116601 O\n0.606218 0.262738 0.603808 O\n0.601581 0.766099 0.105608 O\n0.603119 0.768223 0.604378 O\n0.403856 0.223019 0.393662 O\n0.408851 0.228165 0.886661 O\n0.389893 0.717559 0.388437 O\n0.394310 0.732354 0.895814 O\n0.886082 0.240433 0.398987 O\n0.908650 0.232186 0.911414 O\n0.891608 0.730761 0.392833 O\n0.893438 0.728782 0.894524 O\n0.131895 0.236861 0.348787 O\n0.174059 0.247029 0.816985 O\n0.139740 0.732049 0.359214 O\n0.145013 0.732674 0.852448 O\n0.647345 0.227474 0.355473 O\n0.661252 0.229578 0.861527 O\n0.640305 0.728322 0.353937 O\n0.643824 0.728113 0.854735 O\n0.359873 0.260336 0.134718 O\n0.352454 0.761276 0.147417 O\n0.356039 0.770287 0.644076 O\n0.876929 0.272340 0.142698 O\n0.868051 0.274464 0.640140 O\n0.854210 0.770712 0.145367 O\n0.854909 0.772846 0.642993 O\n0.361172 0.508054 0.161066 O\n0.357413 0.485228 0.639688 O\n0.359444 0.984939 0.142450 O\n0.355739 0.979076 0.633550 O\n0.852714 0.480698 0.150564 O\n0.848782 0.479502 0.646714 O\n0.860862 0.975606 0.139357 O\n0.854678 0.980427 0.643414 O\n0.146446 0.014502 0.364966 O\n0.143038 0.012718 0.855413 O\n0.154730 0.515609 0.356882 O\n0.147279 0.518773 0.853365 O\n0.633418 0.023594 0.359537 O\n0.641908 0.024734 0.852706 O\n0.623708 0.532905 0.359587 O\n0.645095 0.516670 0.851492 O\n0.392633 0.022589 0.892923 O\n0.392595 0.512566 0.895197 O\n0.884952 0.014489 0.384183 O\n0.890839 0.017116 0.890898 O\n0.893496 0.519232 0.396282 O\n0.896761 0.519276 0.899619 O\n0.104859 0.483530 0.107212 O\n0.094158 0.475694 0.612262 O\n0.109248 0.982617 0.107866 O\n0.098865 0.975532 0.613556 O\n0.609866 0.491875 0.100977 O\n0.599022 0.487969 0.599773 O\n0.613633 0.976689 0.099976 O\n0.602942 0.981264 0.602479 O\n0.011963 0.374782 0.283099 O\n0.010536 0.376037 0.792727 O\n0.011321 0.875111 0.289314 O\n0.006752 0.873159 0.793401 O\n0.494055 0.372923 0.293550 O\n0.497316 0.370763 0.761442 O\n0.493951 0.889967 0.294537 O\n0.511022 0.876374 0.787522 O\n0.493015 0.118754 0.215270 O\n0.480263 0.124970 0.701119 O\n0.487241 0.626464 0.719939 O\n0.992742 0.128006 0.219176 O\n0.999156 0.126322 0.724821 O\n0.998143 0.625785 0.213944 O\n0.988213 0.625088 0.711545 O\n0.220623 0.136954 0.015585 O\n0.241422 0.122229 0.535776 O\n0.235802 0.626146 0.030178 O\n0.238324 0.624916 0.539659 O\n0.750637 0.121491 0.041704 O\n0.751794 0.125395 0.539926 O\n0.740673 0.626687 0.039000 O\n0.743083 0.627290 0.540248 O\n0.268990 0.362959 0.499508 O\n0.248130 0.369041 0.985464 O\n0.262945 0.877348 0.461230 O\n0.264275 0.875883 0.963213 O\n0.741781 0.378775 0.461047 O\n0.754821 0.376198 0.965975 O\n0.753296 0.874176 0.459152 O\n0.758673 0.873627 0.955761 O\n",
"nsites": 154,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.241945946327293,
"density_atomic": 0.08629508863969271,
"volume": 1784.5743300988443,
"volume_molar": 6.97854403411555,
"formula_full": "Sr4 Ca28 Mn28 Al4 O90",
"formula_reduced": "Sr2Ca14Mn14Al2O45",
"formula_anonymous": "A2B2C14D14E45",
"energy": -1178.05434703,
"energy_per_atom": -7.6497035521428565,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1069.52034703,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 92.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.063000Z",
"spacegroup": 1
},
{
"id": "mp-667397",
"created_at": "2022-09-04T14:48:12.523140Z",
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"elements": [
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"formula_full": "P4 Ru16 C60 O56 F12",
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"updated_at": "2021-11-28T01:38:28.307000Z",
"spacegroup": 2
},
{
"id": "mp-684010",
"created_at": "2022-09-04T14:44:26.543217Z",
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0.646838 K\n0.088698 0.203936 0.802633 K\n0.808733 0.720551 0.648442 K\n0.055646 0.344209 0.197492 K\n0.746198 0.430396 0.550159 K\n0.929391 0.744673 0.496347 Ti\n0.570609 0.244673 0.996347 Ti\n0.579490 0.882828 0.183327 Ti\n0.881820 0.954983 0.904919 Ti\n0.381820 0.545017 0.595081 Ti\n0.421145 0.404314 0.195663 Ti\n0.878921 0.546032 0.101883 Ti\n0.118180 0.045017 0.095081 Ti\n0.078855 0.904314 0.695663 Ti\n0.621079 0.046032 0.601883 Ti\n0.429391 0.755327 0.003653 Ti\n0.921145 0.095686 0.304337 Ti\n0.420510 0.117172 0.816673 Ti\n0.378921 0.953968 0.398117 Ti\n0.578855 0.595686 0.804337 Ti\n0.121079 0.453968 0.898117 Ti\n0.070609 0.255327 0.503653 Ti\n0.618180 0.454983 0.404919 Ti\n0.079490 0.617172 0.316673 Ti\n0.920510 0.382828 0.683327 Ti\n0.587769 0.624291 0.113633 P\n0.915900 0.485398 0.424990 P\n0.415900 0.014602 0.075010 P\n0.084100 0.514602 0.575010 P\n0.412231 0.375709 0.886367 P\n0.584100 0.985398 0.924990 P\n0.087769 0.875709 0.386367 P\n0.912231 0.124291 0.613633 P\n0.101967 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"formula_full": "K32 Ti20 P8 O32 F88",
"formula_reduced": "K8Ti5P2(O4F11)2",
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"updated_at": "2021-11-28T01:36:34.248000Z",
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},
{
"id": "mp-1247613",
"created_at": "2022-09-04T14:41:17.571278Z",
"structure_string": "Ca32 Mn28 Cr4 O88\n1.0\n10.853459 -0.031173 -0.084184\n-0.041456 15.516678 0.029834\n-0.081217 0.020366 10.849396\nCa Mn Cr O\n32 28 4 88\ndirect\n0.001738 0.106827 0.505177 Ca\n0.997174 0.111021 0.007886 Ca\n0.019683 0.628462 0.497810 Ca\n0.016382 0.629122 0.997105 Ca\n0.536826 0.126604 0.481793 Ca\n0.543245 0.127349 0.984608 Ca\n0.522306 0.624907 0.500502 Ca\n0.523689 0.624529 0.998184 Ca\n0.496920 0.390731 0.001595 Ca\n0.491398 0.391979 0.500609 Ca\n0.496264 0.857656 0.000017 Ca\n0.495461 0.858168 0.500476 Ca\n0.965737 0.386225 0.002051 Ca\n0.966645 0.387367 0.504241 Ca\n0.969201 0.872955 0.007789 Ca\n0.970892 0.873549 0.508538 Ca\n0.231710 0.394727 0.259113 Ca\n0.236318 0.398519 0.758068 Ca\n0.225408 0.873172 0.254004 Ca\n0.225758 0.872710 0.750532 Ca\n0.735475 0.387684 0.250494 Ca\n0.732609 0.386086 0.753840 Ca\n0.739984 0.862332 0.251386 Ca\n0.740378 0.862631 0.750532 Ca\n0.225148 0.115643 0.241222 Ca\n0.222941 0.110418 0.728647 Ca\n0.268919 0.630346 0.260698 Ca\n0.267999 0.630599 0.757489 Ca\n0.780707 0.115657 0.253141 Ca\n0.780659 0.122239 0.752879 Ca\n0.772353 0.625464 0.255849 Ca\n0.771294 0.625071 0.756671 Ca\n0.992578 0.994243 0.755580 Mn\n0.000969 0.502809 0.252383 Mn\n0.001185 0.502797 0.751129 Mn\n0.506177 0.986171 0.234372 Mn\n0.508131 0.986843 0.735116 Mn\n0.497841 0.504475 0.252567 Mn\n0.497879 0.503933 0.753624 Mn\n0.242708 0.996820 0.507150 Mn\n0.249154 0.510845 0.008530 Mn\n0.250036 0.503820 0.504313 Mn\n0.743785 0.997779 0.996709 Mn\n0.743447 0.998399 0.497270 Mn\n0.750185 0.503446 0.003734 Mn\n0.749133 0.503252 0.503276 Mn\n0.266202 0.243020 0.449763 Mn\n0.251392 0.754306 0.005516 Mn\n0.252031 0.751973 0.504764 Mn\n0.756025 0.249678 0.003861 Mn\n0.748434 0.251611 0.505468 Mn\n0.751172 0.747071 0.001782 Mn\n0.750999 0.746799 0.501667 Mn\n0.991668 0.255702 0.758705 Mn\n0.002521 0.750010 0.252351 Mn\n0.002351 0.749750 0.751018 Mn\n0.520983 0.255047 0.252470 Mn\n0.511313 0.253506 0.751264 Mn\n0.500006 0.746271 0.253289 Mn\n0.499926 0.746465 0.753817 Mn\n0.993056 0.993781 0.254242 Cr\n0.236419 0.995514 0.011439 Cr\n0.265209 0.231740 0.940053 Cr\n0.990560 0.254463 0.269172 Cr\n0.108622 0.778562 0.107068 O\n0.108479 0.776030 0.606344 O\n0.585052 0.258960 0.092008 O\n0.565119 0.256931 0.583046 O\n0.611265 0.763862 0.112600 O\n0.610747 0.764342 0.612426 O\n0.401232 0.192864 0.341307 O\n0.392141 0.181489 0.850793 O\n0.398163 0.728948 0.399678 O\n0.397787 0.729044 0.900293 O\n0.926523 0.236995 0.419082 O\n0.912839 0.237443 0.922276 O\n0.893561 0.728555 0.393200 O\n0.893367 0.730780 0.893376 O\n0.160815 0.251734 0.287429 O\n0.172530 0.247846 0.800577 O\n0.148732 0.734228 0.356168 O\n0.148451 0.736462 0.855700 O\n0.659405 0.222070 0.343898 O\n0.657002 0.226082 0.854292 O\n0.644367 0.725424 0.358729 O\n0.644234 0.725817 0.858900 O\n0.358390 0.775947 0.148820 O\n0.357382 0.773107 0.649465 O\n0.862934 0.276395 0.156912 O\n0.848350 0.275135 0.656285 O\n0.861042 0.769434 0.142675 O\n0.860389 0.769036 0.641740 O\n0.357838 0.482596 0.143873 O\n0.357486 0.485875 0.644271 O\n0.347459 0.999762 0.164445 O\n0.349865 0.996891 0.661607 O\n0.859126 0.481556 0.145617 O\n0.857844 0.480498 0.645398 O\n0.840447 0.977745 0.146562 O\n0.844421 0.979728 0.648489 O\n0.144393 0.011514 0.362097 O\n0.140500 0.016268 0.861920 O\n0.147754 0.521120 0.356086 O\n0.148531 0.518319 0.857878 O\n0.628965 0.028254 0.344276 O\n0.630781 0.030160 0.844274 O\n0.643261 0.520343 0.358014 O\n0.642470 0.518948 0.859251 O\n0.394958 0.519868 0.396794 O\n0.392206 0.515012 0.898735 O\n0.884633 0.015048 0.396570 O\n0.885327 0.016604 0.894686 O\n0.895319 0.520731 0.397080 O\n0.895266 0.517962 0.896496 O\n0.108446 0.475330 0.108001 O\n0.108908 0.477086 0.608365 O\n0.095813 0.980190 0.107639 O\n0.096968 0.982732 0.617157 O\n0.609980 0.485305 0.113276 O\n0.609407 0.483658 0.613570 O\n0.584556 0.992477 0.078126 O\n0.586400 0.991757 0.579439 O\n0.009692 0.381278 0.295192 O\n0.015125 0.377829 0.788200 O\n0.004260 0.870224 0.295512 O\n0.002195 0.873530 0.793055 O\n0.496927 0.376606 0.281040 O\n0.489346 0.376697 0.782459 O\n0.516134 0.869871 0.288899 O\n0.515899 0.870524 0.789149 O\n0.484855 0.626195 0.210879 O\n0.486241 0.626455 0.714377 O\n0.996479 0.127692 0.222733 O\n0.997668 0.130380 0.718458 O\n0.995014 0.625625 0.211387 O\n0.995442 0.625578 0.714309 O\n0.222933 0.137444 0.030894 O\n0.232693 0.129249 0.520647 O\n0.235310 0.634711 0.044070 O\n0.237468 0.629383 0.541544 O\n0.751233 0.124688 0.040315 O\n0.746861 0.126073 0.538302 O\n0.746726 0.624576 0.039248 O\n0.744449 0.624156 0.541408 O\n0.272830 0.364766 0.478395 O\n0.289491 0.332209 0.006044 O\n0.281820 0.881588 0.464487 O\n0.282008 0.883583 0.962411 O\n0.747711 0.376210 0.465825 O\n0.748163 0.375651 0.969965 O\n0.747138 0.873032 0.465676 O\n0.745400 0.873963 0.964448 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.032422842043693,
"density_atomic": 0.08319575971248969,
"volume": 1827.0161907924874,
"volume_molar": 7.238518862994326,
"formula_full": "Ca32 Mn28 Cr4 O88",
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"updated_at": "2021-11-28T01:35:16.971000Z",
"spacegroup": 1
},
{
"id": "mp-850091",
"created_at": "2022-09-04T14:47:20.512509Z",
"structure_string": "Li9 Nb10 Cr6 P24 O96\n1.0\n8.761777 0.000436 -0.003222\n0.000452 8.844140 0.003631\n-0.009068 0.010080 24.525321\nLi Nb Cr P O\n9 10 6 24 96\ndirect\n0.999105 0.974343 0.993504 Li\n0.998721 0.526151 0.494444 Li\n0.467615 0.966912 0.713745 Li\n0.499384 0.503854 0.998338 Li\n0.499738 0.996459 0.497633 Li\n0.535161 0.035022 0.287232 Li\n0.533743 0.467114 0.786811 Li\n0.964664 0.534070 0.287601 Li\n0.963454 0.962222 0.787415 Li\n0.004952 0.210087 0.320073 Nb\n0.004832 0.288915 0.819988 Nb\n0.495973 0.785270 0.823437 Nb\n0.495292 0.710937 0.321105 Nb\n0.500908 0.222866 0.179055 Nb\n0.501278 0.286221 0.678221 Nb\n0.002046 0.725705 0.179886 Nb\n0.000937 0.774248 0.679121 Nb\n0.000436 0.212016 0.566129 Nb\n0.001362 0.288231 0.065685 Nb\n0.998825 0.787089 0.431913 Cr\n0.999265 0.713769 0.932257 Cr\n0.500334 0.286530 0.432607 Cr\n0.500283 0.211722 0.932866 Cr\n0.500402 0.714403 0.565452 Cr\n0.499742 0.785392 0.066251 Cr\n0.139408 0.353851 0.199239 P\n0.140295 0.142418 0.699777 P\n0.157203 0.643494 0.050271 P\n0.157671 0.857367 0.550026 P\n0.208915 0.501425 0.381100 P\n0.208117 0.998042 0.880689 P\n0.291756 0.002625 0.381005 P\n0.289690 0.496830 0.881538 P\n0.353340 0.130312 0.050188 P\n0.351449 0.368524 0.549500 P\n0.365397 0.651487 0.697495 P\n0.365791 0.853693 0.196980 P\n0.640844 0.148855 0.802317 P\n0.641550 0.354340 0.303257 P\n0.654125 0.631948 0.449803 P\n0.655793 0.866928 0.951019 P\n0.709213 0.509843 0.120901 P\n0.707512 0.990171 0.620939 P\n0.782811 -0.000010 0.120374 P\n0.785230 0.499477 0.619926 P\n0.840919 0.129785 0.447312 P\n0.841991 0.371263 0.947175 P\n0.857527 0.645399 0.803669 P\n0.856944 0.852823 0.303006 P\n0.071973 0.743760 0.009618 O\n0.071216 0.757074 0.509623 O\n0.076652 0.242899 0.242294 O\n0.080139 0.253786 0.743443 O\n0.083235 0.305140 0.142654 O\n0.084981 0.196425 0.643757 O\n0.086542 0.517165 0.213230 O\n0.078730 0.981709 0.713971 O\n0.103805 0.692890 0.108345 O\n0.105963 0.807742 0.608325 O\n0.100622 0.421014 0.338883 O\n0.096232 0.085077 0.840337 O\n0.109825 0.589249 0.421393 O\n0.106015 0.913647 0.921020 O\n0.109163 0.473516 0.044006 O\n0.109197 0.027024 0.544178 O\n0.175798 0.151897 0.046585 O\n0.174290 0.348924 0.545424 O\n0.188241 0.846910 0.200901 O\n0.188340 0.657069 0.701582 O\n0.187181 0.606886 0.910552 O\n0.187088 0.893790 0.410437 O\n0.201845 0.111995 0.342294 O\n0.192768 0.386283 0.844627 O\n0.305698 0.612828 0.344380 O\n0.296820 0.889367 0.842209 O\n0.311046 0.107145 0.910704 O\n0.311764 0.392332 0.410586 O\n0.315642 0.343904 0.200738 O\n0.317018 0.138202 0.702016 O\n0.330793 0.644010 0.044576 O\n0.331285 0.856571 0.544153 O\n0.382446 0.535830 0.543451 O\n0.382027 0.963300 0.043367 O\n0.392309 0.087104 0.421564 O\n0.388733 0.409291 0.921859 O\n0.398372 0.576519 0.839049 O\n0.402848 0.915831 0.340663 O\n0.402029 0.183469 0.109157 O\n0.398061 0.312883 0.608813 O\n0.417970 0.019528 0.211361 O\n0.418409 0.489820 0.714114 O\n0.423618 0.704816 0.642794 O\n0.424437 0.800168 0.142925 O\n0.425977 0.752845 0.244414 O\n0.424866 0.764293 0.742193 O\n0.431176 0.238870 0.010444 O\n0.429845 0.260644 0.510009 O\n0.570784 0.740681 0.488581 O\n0.572114 0.758047 0.989552 O\n0.579366 0.244711 0.257734 O\n0.582325 0.264409 0.758202 O\n0.584799 0.203560 0.857052 O\n0.583321 0.290505 0.356419 O\n0.585564 0.517930 0.291421 O\n0.584523 0.988332 0.785995 O\n0.597226 0.683493 0.390431 O\n0.601084 0.813207 0.891408 O\n0.605371 0.411016 0.158616 O\n0.599545 0.076635 0.661016 O\n0.610176 0.589431 0.079216 O\n0.612754 0.910063 0.577826 O\n0.614842 0.465713 0.456214 O\n0.614810 0.033099 0.956960 O\n0.668880 0.145618 0.454175 O\n0.669608 0.353545 0.953501 O\n0.680612 0.638561 0.799325 O\n0.678938 0.851408 0.298877 O\n0.684499 0.601765 0.586457 O\n0.684942 0.897855 0.086186 O\n0.686956 0.110007 0.156313 O\n0.697438 0.387651 0.656710 O\n0.805632 0.612597 0.158236 O\n0.805731 0.884276 0.656933 O\n0.813465 0.103759 0.591306 O\n0.816529 0.400323 0.089808 O\n0.819184 0.146961 0.798228 O\n0.818397 0.357876 0.298024 O\n0.829019 0.646754 0.453585 O\n0.830182 0.853467 0.954972 O\n0.885897 0.965926 0.455733 O\n0.885990 0.534505 0.956085 O\n0.887336 0.093164 0.082007 O\n0.890624 0.410551 0.580594 O\n0.894402 0.586570 0.658927 O\n0.890164 0.914751 0.160333 O\n0.899643 0.188939 0.390437 O\n0.900985 0.315076 0.890162 O\n0.905105 0.016736 0.289643 O\n0.914140 0.481640 0.791838 O\n0.914135 0.706688 0.857408 O\n0.914361 0.792694 0.357068 O\n0.917130 0.738903 0.258811 O\n0.917957 0.756403 0.758900 O\n0.923737 0.235396 0.489362 O\n0.925602 0.264122 0.988771 O\n",
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"elements": [
"Li",
"Nb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Nb-O-P",
"density": 3.1304874658214406,
"density_atomic": 0.07629667837139234,
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"volume_molar": 7.893057585922403,
"formula_full": "Li9 Nb10 Cr6 P24 O96",
"formula_reduced": "Li9Nb10Cr6(PO4)24",
"formula_anonymous": "A6B9C10D24E96",
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"updated_at": "2021-11-28T01:38:07.478000Z",
"spacegroup": 1
},
{
"id": "mp-1099903",
"created_at": "2022-09-04T14:46:28.789221Z",
"structure_string": "K20 Na12 Ta24 Nb8 O80\n1.0\n-0.014175 -0.016057 11.431894\n11.470636 -0.025113 -0.013850\n-5.762660 15.836514 -5.730667\nK Na Ta Nb O\n20 12 24 8 80\ndirect\n0.307692 0.062870 0.120554 K\n0.308519 0.562123 0.121968 K\n0.809027 0.057551 0.119982 K\n0.808307 0.556707 0.120837 K\n0.814489 0.573001 0.625411 K\n0.188592 0.942571 0.380733 K\n0.191175 0.927048 0.877550 K\n0.691987 0.440159 0.381216 K\n0.682919 0.424969 0.879133 K\n0.687860 0.937653 0.378685 K\n0.691129 0.921561 0.877092 K\n0.057933 0.310422 0.121232 K\n0.058312 0.811166 0.120626 K\n0.558231 0.309570 0.121203 K\n0.559381 0.808844 0.122422 K\n0.438826 0.191903 0.380069 K\n0.439753 0.692794 0.379824 K\n0.442555 0.704279 0.890141 K\n0.941201 0.688844 0.381425 K\n0.937169 0.694986 0.875186 K\n0.297776 0.073308 0.606090 Na\n0.302981 0.567891 0.603216 Na\n0.799273 0.067810 0.603656 Na\n0.192132 0.433500 0.384059 Na\n0.194217 0.434346 0.895718 Na\n0.046216 0.284377 0.604971 Na\n0.060674 0.796722 0.613557 Na\n0.554124 0.294219 0.607157 Na\n0.560049 0.791944 0.613430 Na\n0.441376 0.206414 0.895383 Na\n0.944274 0.199762 0.384262 Na\n0.943744 0.209042 0.896874 Na\n0.996574 0.998791 0.996273 Ta\n0.001463 0.000531 0.502550 Ta\n0.997287 0.498291 0.998057 Ta\n0.004936 0.503109 0.505296 Ta\n0.498255 0.998765 0.997460 Ta\n0.501872 0.003057 0.504770 Ta\n0.496276 0.498768 0.998140 Ta\n0.502310 0.500904 0.502522 Ta\n0.246506 0.246752 0.997124 Ta\n0.251504 0.255017 0.503628 Ta\n0.246314 0.747267 0.997381 Ta\n0.254294 0.752440 0.503343 Ta\n0.747064 0.245979 0.998974 Ta\n0.753305 0.251554 0.501175 Ta\n0.748282 0.745109 0.998935 Ta\n0.753499 0.754844 0.505216 Ta\n0.115189 0.123452 0.251280 Ta\n0.119720 0.616826 0.251422 Ta\n0.629839 0.114658 0.250247 Ta\n0.629848 0.610603 0.251567 Ta\n0.369686 0.387171 0.251065 Ta\n0.368749 0.892212 0.250887 Ta\n0.880680 0.376710 0.253112 Ta\n0.876371 0.881199 0.251323 Ta\n0.090056 0.083293 0.747641 Nb\n0.145058 0.564806 0.749533 Nb\n0.589826 0.079767 0.748138 Nb\n0.589240 0.578185 0.746577 Nb\n0.344565 0.424978 0.748099 Nb\n0.383145 0.927756 0.747125 Nb\n0.864482 0.391289 0.748228 Nb\n0.885279 0.934391 0.748660 Nb\n0.124286 0.127382 0.502004 O\n0.118409 0.123895 0.995798 O\n0.129716 0.625556 0.501740 O\n0.120460 0.619454 0.993002 O\n0.625580 0.125532 0.501628 O\n0.618566 0.123036 0.995317 O\n0.626328 0.628369 0.503415 O\n0.621948 0.622626 0.999001 O\n0.122331 0.372598 0.997862 O\n0.129111 0.379464 0.507335 O\n0.123706 0.873067 0.998308 O\n0.132541 0.882019 0.513882 O\n0.618208 0.370827 0.997424 O\n0.629609 0.377320 0.507671 O\n0.625458 0.874971 0.001162 O\n0.628846 0.882059 0.509966 O\n0.374677 0.128504 0.502402 O\n0.370396 0.122456 0.993425 O\n0.374612 0.623133 0.498338 O\n0.369348 0.620862 0.997966 O\n0.874692 0.123149 0.494329 O\n0.869455 0.121405 0.994052 O\n0.880633 0.627986 0.503309 O\n0.871926 0.620157 0.996318 O\n0.368369 0.370634 0.993957 O\n0.376735 0.379871 0.506615 O\n0.375285 0.876290 0.001701 O\n0.379312 0.880453 0.508315 O\n0.872333 0.370577 0.999780 O\n0.883123 0.378142 0.508493 O\n0.873645 0.870880 0.997917 O\n0.876716 0.880469 0.505794 O\n0.060616 0.070975 0.127199 O\n0.056569 0.080248 0.630925 O\n0.063683 0.569701 0.128100 O\n0.083510 0.578413 0.635243 O\n0.563203 0.070806 0.126641 O\n0.560293 0.083151 0.632984 O\n0.560125 0.565424 0.126543 O\n0.561841 0.569008 0.629823 O\n0.436830 0.428312 0.374306 O\n0.429562 0.438173 0.867246 O\n0.435322 0.933588 0.375362 O\n0.437713 0.929984 0.865799 O\n0.940466 0.427330 0.376757 O\n0.931728 0.421059 0.870782 O\n0.940667 0.925018 0.375354 O\n0.936837 0.934114 0.867279 O\n0.309930 0.308643 0.125873 O\n0.315382 0.309850 0.632445 O\n0.309333 0.809626 0.127282 O\n0.332602 0.801184 0.633770 O\n0.811132 0.303516 0.126965 O\n0.822856 0.293804 0.626963 O\n0.813746 0.804700 0.127683 O\n0.826327 0.814141 0.631363 O\n0.184904 0.200493 0.375984 O\n0.176387 0.182949 0.866684 O\n0.186257 0.698578 0.376483 O\n0.194039 0.685184 0.867587 O\n0.687069 0.196814 0.373537 O\n0.676448 0.180382 0.866761 O\n0.686483 0.693634 0.374880 O\n0.675809 0.673037 0.868023 O\n0.500358 0.000471 0.250871 O\n0.414050 0.099433 0.747707 O\n0.499063 0.497418 0.250517 O\n0.414988 0.579739 0.738358 O\n0.995558 0.006843 0.254096 O\n0.915967 0.106909 0.748906 O\n0.998030 0.500276 0.252572 O\n0.975620 0.517735 0.749583 O\n0.242596 0.495830 0.255035 O\n0.169096 0.391132 0.748772 O\n0.244167 0.003586 0.252407 O\n0.205548 0.954759 0.739076 O\n0.753412 0.498647 0.251545 O\n0.700457 0.442115 0.738754 O\n0.753868 0.001928 0.252482 O\n0.701832 0.951374 0.739058 O\n",
"nsites": 144,
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"elements": [
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"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.943992533592285,
"density_atomic": 0.06943295617428367,
"volume": 2073.9430946674024,
"volume_molar": 8.673317530775767,
"formula_full": "K20 Na12 Ta24 Nb8 O80",
"formula_reduced": "K5Na3Ta6Nb2O20",
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"energy": -1180.30405695,
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"band_gap": 0.0,
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"total_magnetization": 2.3744006,
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"updated_at": "2021-11-28T01:37:37.604000Z",
"spacegroup": 1
},
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 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C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
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"elements": [
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"H",
"C",
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"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
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"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
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"updated_at": "2021-11-28T01:37:50.528000Z",
"spacegroup": 96
},
{
"id": "mp-1247668",
"created_at": "2022-09-04T14:44:00.585626Z",
"structure_string": "Ca32 Mn28 Al4 O90\n1.0\n10.887831 0.003382 -0.076352\n0.005266 15.149936 0.002955\n-0.075171 0.002416 10.746709\nCa Mn Al O\n32 28 4 90\ndirect\n0.013340 0.116501 0.495613 Ca\n0.018158 0.115802 0.996952 Ca\n0.021522 0.627892 0.497638 Ca\n0.022128 0.626151 0.994589 Ca\n0.534360 0.124432 0.496045 Ca\n0.526184 0.124751 0.995074 Ca\n0.527427 0.632796 0.508220 Ca\n0.525685 0.625578 0.979236 Ca\n0.484288 0.372639 0.994871 Ca\n0.491071 0.371674 0.506406 Ca\n0.478917 0.873757 0.999761 Ca\n0.479047 0.873171 0.509093 Ca\n0.971454 0.380138 0.002115 Ca\n0.964299 0.382481 0.500420 Ca\n0.977839 0.874456 0.005316 Ca\n0.973803 0.873101 0.504357 Ca\n0.234182 0.379653 0.247354 Ca\n0.232028 0.389756 0.765765 Ca\n0.231497 0.876342 0.244916 Ca\n0.228637 0.873911 0.748370 Ca\n0.729731 0.367089 0.240676 Ca\n0.728355 0.375301 0.748121 Ca\n0.730158 0.875173 0.245244 Ca\n0.727028 0.875312 0.743484 Ca\n0.262530 0.124894 0.238388 Ca\n0.267631 0.116752 0.759253 Ca\n0.245811 0.633383 0.245150 Ca\n0.270337 0.628228 0.754340 Ca\n0.773062 0.120144 0.256934 Ca\n0.776525 0.122933 0.755717 Ca\n0.779771 0.626168 0.256508 Ca\n0.774627 0.626745 0.753679 Ca\n0.003816 0.001848 0.249459 Mn\n0.997326 0.997888 0.750268 Mn\n0.000795 0.497694 0.250178 Mn\n0.996443 0.499250 0.750250 Mn\n0.497550 0.000953 0.745687 Mn\n0.510075 0.489454 0.239513 Mn\n0.500377 0.499725 0.748139 Mn\n0.251111 0.001099 0.002553 Mn\n0.249772 0.500833 0.003148 Mn\n0.240304 0.497917 0.507850 Mn\n0.750265 0.998606 0.996984 Mn\n0.748087 0.999754 0.497861 Mn\n0.751850 0.501235 0.997813 Mn\n0.746756 0.501924 0.499813 Mn\n0.250745 0.242363 0.471949 Mn\n0.249770 0.751016 0.999228 Mn\n0.251324 0.750918 0.498339 Mn\n0.756049 0.246459 0.005988 Mn\n0.750859 0.249682 0.502628 Mn\n0.749828 0.750179 0.000255 Mn\n0.750400 0.750606 0.498342 Mn\n0.998024 0.249369 0.760993 Mn\n0.999602 0.752626 0.250387 Mn\n0.999718 0.750478 0.749688 Mn\n0.498870 0.245106 0.249568 Mn\n0.513662 0.245058 0.753771 Mn\n0.498804 0.760121 0.253693 Mn\n0.499604 0.751347 0.750368 Mn\n0.515086 0.000623 0.230283 Al\n0.228844 0.995109 0.513909 Al\n0.271499 0.246596 0.983281 Al\n0.982167 0.249224 0.269964 Al\n0.105614 0.769713 0.104764 O\n0.106033 0.770388 0.603372 O\n0.601509 0.269203 0.107337 O\n0.604672 0.266858 0.603910 O\n0.601309 0.766596 0.104677 O\n0.603984 0.767702 0.603775 O\n0.407674 0.224888 0.400992 O\n0.400242 0.230520 0.885550 O\n0.392989 0.718280 0.388836 O\n0.394285 0.731481 0.895486 O\n0.894850 0.232171 0.407373 O\n0.899994 0.230007 0.910464 O\n0.894824 0.730227 0.394312 O\n0.894700 0.729157 0.896076 O\n0.135098 0.231846 0.341235 O\n0.155859 0.237126 0.846084 O\n0.141975 0.732421 0.357635 O\n0.145706 0.731291 0.852919 O\n0.649824 0.228399 0.350286 O\n0.657456 0.227729 0.861398 O\n0.642685 0.728342 0.353024 O\n0.644650 0.729013 0.854053 O\n0.347760 0.266108 0.144251 O\n0.353455 0.762017 0.147659 O\n0.355964 0.770978 0.644128 O\n0.868064 0.271074 0.147906 O\n0.861830 0.275675 0.644660 O\n0.854019 0.770507 0.147423 O\n0.854871 0.771841 0.644934 O\n0.355573 0.498429 0.163176 O\n0.360356 0.478434 0.637980 O\n0.356627 0.985127 0.147391 O\n0.356075 0.982578 0.631709 O\n0.852232 0.479835 0.150370 O\n0.850553 0.478509 0.646288 O\n0.857604 0.978288 0.144595 O\n0.852631 0.979208 0.645937 O\n0.153619 0.021218 0.359987 O\n0.142732 0.017664 0.855323 O\n0.155562 0.514691 0.353065 O\n0.148834 0.518773 0.853780 O\n0.637016 0.024088 0.357479 O\n0.643111 0.023467 0.851376 O\n0.625014 0.530788 0.355836 O\n0.647109 0.520275 0.850195 O\n0.392547 0.021732 0.894326 O\n0.394562 0.512916 0.898124 O\n0.893720 0.018987 0.391377 O\n0.892875 0.020405 0.893252 O\n0.896754 0.518122 0.396159 O\n0.897424 0.518512 0.899666 O\n0.105305 0.478741 0.105782 O\n0.096780 0.476616 0.610339 O\n0.106707 0.981404 0.105291 O\n0.097834 0.978754 0.608584 O\n0.604334 0.484977 0.094722 O\n0.602099 0.483271 0.601215 O\n0.610102 0.978481 0.098305 O\n0.602975 0.980650 0.601763 O\n0.017042 0.371756 0.281691 O\n0.015966 0.374322 0.787824 O\n0.012729 0.876526 0.290120 O\n0.010333 0.874680 0.791803 O\n0.500435 0.371857 0.294879 O\n0.501444 0.372101 0.778135 O\n0.497365 0.890686 0.294821 O\n0.508899 0.876245 0.786779 O\n0.482969 0.120102 0.218641 O\n0.482528 0.126335 0.703694 O\n0.486894 0.625208 0.717693 O\n0.993221 0.128614 0.212512 O\n0.994774 0.126750 0.710150 O\n0.998843 0.624755 0.212793 O\n0.989988 0.624891 0.710967 O\n0.233119 0.131638 0.030460 O\n0.236847 0.126920 0.538351 O\n0.238456 0.625009 0.033735 O\n0.244455 0.623667 0.536684 O\n0.741305 0.122897 0.044615 O\n0.744979 0.125578 0.542052 O\n0.738764 0.625835 0.041094 O\n0.743738 0.625840 0.538217 O\n0.265909 0.366581 0.480867 O\n0.253183 0.371060 0.981172 O\n0.263249 0.878309 0.460635 O\n0.262745 0.875923 0.963948 O\n0.749579 0.376801 0.457394 O\n0.757099 0.375675 0.963521 O\n0.756450 0.874946 0.459069 O\n0.760536 0.874588 0.957903 O\n",
"nsites": 154,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.092497397605531,
"density_atomic": 0.08687892370647163,
"volume": 1772.5818119053022,
"volume_molar": 6.931647519421801,
"formula_full": "Ca32 Mn28 Al4 O90",
"formula_reduced": "Ca16Mn14Al2O45",
"formula_anonymous": "A2B14C16D45",
"energy": -1180.3217893800002,
"energy_per_atom": -7.664427203766235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1071.78778938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.722000Z",
"spacegroup": 1
},
{
"id": "mp-1247571",
"created_at": "2022-09-04T14:41:57.146056Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O88\n1.0\n10.872479 -0.040400 -0.046283\n-0.054630 15.585573 0.004767\n-0.044657 0.002985 10.875683\nSr Ca Mn Cr O\n4 28 24 8 88\ndirect\n0.997511 0.114981 0.503125 Sr\n0.500102 0.387020 0.998768 Sr\n0.242461 0.392155 0.253052 Sr\n0.227907 0.114755 0.234720 Sr\n0.994026 0.108565 0.006080 Ca\n0.015876 0.629245 0.495069 Ca\n0.015591 0.629676 0.997205 Ca\n0.541636 0.127750 0.483997 Ca\n0.546574 0.126359 0.980249 Ca\n0.522416 0.624527 0.497912 Ca\n0.522154 0.623698 0.998619 Ca\n0.498063 0.391209 0.502651 Ca\n0.495253 0.857184 0.001342 Ca\n0.496305 0.857219 0.501519 Ca\n0.964970 0.388215 0.002957 Ca\n0.961616 0.387904 0.501168 Ca\n0.969801 0.871502 0.009216 Ca\n0.968963 0.871907 0.504943 Ca\n0.235342 0.397972 0.743923 Ca\n0.224435 0.871399 0.254502 Ca\n0.227459 0.869660 0.753048 Ca\n0.736406 0.389881 0.252163 Ca\n0.732052 0.385675 0.747634 Ca\n0.742519 0.862129 0.252149 Ca\n0.739261 0.862602 0.748982 Ca\n0.224998 0.110074 0.740961 Ca\n0.269008 0.631911 0.256574 Ca\n0.270246 0.631202 0.757854 Ca\n0.775506 0.117070 0.248035 Ca\n0.780178 0.119025 0.752394 Ca\n0.770096 0.625531 0.253166 Ca\n0.769865 0.624364 0.756285 Ca\n0.001231 0.504003 0.250330 Mn\n0.000863 0.502921 0.750849 Mn\n0.508429 0.983702 0.233778 Mn\n0.507395 0.984545 0.736264 Mn\n0.499704 0.506304 0.251880 Mn\n0.496644 0.505532 0.749923 Mn\n0.248199 0.513480 0.002857 Mn\n0.247370 0.514038 0.504339 Mn\n0.744730 0.995693 0.994672 Mn\n0.741880 0.997606 0.496403 Mn\n0.750818 0.504347 0.001454 Mn\n0.748817 0.504923 0.503104 Mn\n0.251163 0.753825 0.004721 Mn\n0.251502 0.754146 0.505022 Mn\n0.755680 0.249977 0.001905 Mn\n0.749260 0.251222 0.502982 Mn\n0.750570 0.747223 0.000732 Mn\n0.750483 0.746932 0.501693 Mn\n0.001870 0.749856 0.251236 Mn\n0.001565 0.748971 0.749916 Mn\n0.519533 0.255928 0.252957 Mn\n0.514512 0.254257 0.748488 Mn\n0.500356 0.747029 0.253418 Mn\n0.500661 0.746363 0.753842 Mn\n0.992144 0.993485 0.253734 Cr\n0.994251 0.991206 0.756393 Cr\n0.237278 0.991324 0.007698 Cr\n0.237761 0.992734 0.514888 Cr\n0.262792 0.234423 0.939057 Cr\n0.267488 0.233945 0.457334 Cr\n0.979912 0.256203 0.264856 Cr\n0.987559 0.256149 0.766784 Cr\n0.108830 0.778584 0.106582 O\n0.108474 0.779458 0.606309 O\n0.588433 0.249614 0.089615 O\n0.584950 0.257937 0.584748 O\n0.611758 0.765953 0.113323 O\n0.611484 0.765284 0.613458 O\n0.393937 0.196548 0.356418 O\n0.394860 0.187703 0.852596 O\n0.397451 0.728882 0.399986 O\n0.397811 0.728201 0.899978 O\n0.907435 0.244666 0.419912 O\n0.923481 0.239722 0.926593 O\n0.893215 0.730087 0.392718 O\n0.894296 0.730707 0.892277 O\n0.155169 0.246421 0.336418 O\n0.170997 0.250493 0.801688 O\n0.148452 0.735830 0.355202 O\n0.148007 0.735751 0.854304 O\n0.660749 0.222590 0.353831 O\n0.662217 0.226416 0.851557 O\n0.644003 0.726120 0.359085 O\n0.643785 0.725506 0.858724 O\n0.358146 0.775460 0.148786 O\n0.358894 0.774427 0.648800 O\n0.848504 0.279732 0.152523 O\n0.855715 0.276800 0.652421 O\n0.860677 0.768901 0.141512 O\n0.861292 0.770071 0.641367 O\n0.361836 0.491778 0.136187 O\n0.355778 0.491413 0.639828 O\n0.352711 0.994350 0.157295 O\n0.347574 0.994404 0.669888 O\n0.859940 0.483184 0.143861 O\n0.857615 0.481449 0.645609 O\n0.843144 0.976128 0.141718 O\n0.846233 0.979482 0.647701 O\n0.141315 0.010109 0.366267 O\n0.141257 0.008253 0.859116 O\n0.146113 0.523579 0.356220 O\n0.148146 0.520890 0.853127 O\n0.625984 0.029584 0.344515 O\n0.632677 0.027524 0.843083 O\n0.641356 0.522438 0.360572 O\n0.639814 0.518154 0.858979 O\n0.390256 0.513464 0.395176 O\n0.389329 0.517902 0.891979 O\n0.878050 0.013862 0.390219 O\n0.887984 0.012728 0.890054 O\n0.894108 0.519362 0.395130 O\n0.895994 0.520426 0.894371 O\n0.108158 0.479647 0.104088 O\n0.107619 0.476490 0.604167 O\n0.097603 0.982369 0.107437 O\n0.096833 0.979061 0.615061 O\n0.615459 0.488985 0.116668 O\n0.609117 0.486692 0.612170 O\n0.589958 0.991958 0.078739 O\n0.584800 0.992515 0.579815 O\n0.012038 0.381282 0.287600 O\n0.016708 0.380638 0.790992 O\n0.003128 0.870443 0.292848 O\n0.004054 0.872673 0.793744 O\n0.496004 0.378837 0.277400 O\n0.487039 0.378102 0.768480 O\n0.516716 0.870234 0.291671 O\n0.516453 0.869517 0.791515 O\n0.486756 0.628507 0.213366 O\n0.488067 0.627731 0.711830 O\n0.992397 0.130069 0.220827 O\n0.999116 0.126484 0.730099 O\n0.993095 0.626919 0.211514 O\n0.992810 0.626720 0.709946 O\n0.218988 0.135319 0.015381 O\n0.241823 0.131413 0.535693 O\n0.233696 0.636171 0.042380 O\n0.233600 0.636240 0.543401 O\n0.757409 0.122594 0.032544 O\n0.749613 0.125827 0.540293 O\n0.745948 0.625888 0.036747 O\n0.745512 0.625165 0.540725 O\n0.291448 0.331464 0.531322 O\n0.277692 0.329219 0.022115 O\n0.282492 0.881772 0.465039 O\n0.282030 0.880122 0.961592 O\n0.743264 0.377867 0.467672 O\n0.748350 0.376405 0.964657 O\n0.745830 0.872650 0.466834 O\n0.747586 0.872741 0.961987 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.158483196570186,
"density_atomic": 0.08248006164389642,
"volume": 1842.8696217063039,
"volume_molar": 7.301329121212707,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O88",
"formula_reduced": "SrCa7Mn6Cr2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1180.34399763,
"energy_per_atom": -7.7654210370394745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1063.86399763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.750000Z",
"spacegroup": 1
}
]
}