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"results": [
{
"id": "mp-1197574",
"created_at": "2022-09-04T14:39:45.845035Z",
"structure_string": "Ba12 Na4 Mn16 Si24 O88 F4\n1.0\n0.000000 0.000000 -7.089688\n0.000000 -12.865414 0.000000\n-23.107424 0.000000 0.000000\nBa Na Mn Si O F\n12 4 16 24 88 4\ndirect\n0.515753 0.750000 0.496169 Ba\n0.984247 0.750000 0.996169 Ba\n0.484247 0.250000 0.503831 Ba\n0.015753 0.250000 0.003831 Ba\n0.017905 0.990404 0.298626 Ba\n0.482095 0.509596 0.798626 Ba\n0.982095 0.490404 0.701374 Ba\n0.517905 0.009596 0.201374 Ba\n0.982095 0.009596 0.701374 Ba\n0.517905 0.490404 0.201374 Ba\n0.017905 0.509596 0.298626 Ba\n0.482095 0.990404 0.798626 Ba\n0.385358 0.750000 0.093954 Na\n0.114642 0.750000 0.593954 Na\n0.614642 0.250000 0.906046 Na\n0.885358 0.250000 0.406046 Na\n0.505597 0.883960 0.341577 Mn\n0.994403 0.616040 0.841577 Mn\n0.494403 0.383960 0.658423 Mn\n0.005597 0.116040 0.158423 Mn\n0.494403 0.116040 0.658423 Mn\n0.005597 0.383960 0.158423 Mn\n0.505597 0.616040 0.341577 Mn\n0.994403 0.883960 0.841577 Mn\n0.007155 0.878498 0.153329 Mn\n0.492845 0.621502 0.653329 Mn\n0.992845 0.378498 0.846671 Mn\n0.507155 0.121502 0.346671 Mn\n0.992845 0.121502 0.846671 Mn\n0.507155 0.378498 0.346671 Mn\n0.007155 0.621502 0.153329 Mn\n0.492845 0.878498 0.653329 Mn\n0.748972 0.991374 0.438538 Si\n0.751028 0.508626 0.938538 Si\n0.251028 0.491374 0.561462 Si\n0.248972 0.008626 0.061462 Si\n0.251028 0.008626 0.561462 Si\n0.248972 0.491374 0.061462 Si\n0.748972 0.508626 0.438538 Si\n0.751028 0.991374 0.938538 Si\n0.731661 0.750000 0.240463 Si\n0.768339 0.750000 0.740463 Si\n0.268339 0.250000 0.759537 Si\n0.231661 0.250000 0.259537 Si\n0.332115 0.750000 0.238182 Si\n0.167885 0.750000 0.738182 Si\n0.667885 0.250000 0.761818 Si\n0.832115 0.250000 0.261818 Si\n0.193954 0.966125 0.437122 Si\n0.306046 0.533875 0.937122 Si\n0.806046 0.466125 0.562878 Si\n0.693954 0.033875 0.062878 Si\n0.806046 0.033875 0.562878 Si\n0.693954 0.466125 0.062878 Si\n0.193954 0.533875 0.437122 Si\n0.306046 0.966125 0.937122 Si\n0.534393 0.750000 0.199930 O\n0.965607 0.750000 0.699930 O\n0.465607 0.250000 0.800070 O\n0.034393 0.250000 0.300070 O\n0.178158 0.750000 0.186494 O\n0.321842 0.750000 0.686494 O\n0.821842 0.250000 0.813506 O\n0.678158 0.250000 0.313506 O\n0.473923 0.996380 0.080401 O\n0.026077 0.503620 0.580401 O\n0.526077 0.496380 0.919599 O\n0.973923 0.003620 0.419599 O\n0.526077 0.003620 0.919599 O\n0.973923 0.496380 0.419599 O\n0.473923 0.503620 0.080401 O\n0.026077 0.996380 0.580401 O\n0.653185 0.750000 0.309155 O\n0.846815 0.750000 0.809155 O\n0.346815 0.250000 0.690845 O\n0.153185 0.250000 0.190845 O\n0.310012 0.994185 0.376842 O\n0.189988 0.505815 0.876842 O\n0.689988 0.494185 0.623158 O\n0.810012 0.005815 0.123158 O\n0.689988 0.005815 0.623158 O\n0.810012 0.494185 0.123158 O\n0.310012 0.505815 0.376842 O\n0.189988 0.994185 0.876842 O\n0.631096 0.010235 0.310205 O\n0.868904 0.489765 0.810205 O\n0.368904 0.510235 0.689795 O\n0.131096 0.989765 0.189795 O\n0.368904 0.989765 0.689795 O\n0.131096 0.510235 0.189795 O\n0.631096 0.489765 0.310205 O\n0.868904 0.010235 0.810205 O\n0.763805 0.958806 0.007893 O\n0.736195 0.541194 0.507893 O\n0.236195 0.458806 0.992107 O\n0.263805 0.041194 0.492107 O\n0.236195 0.041194 0.992107 O\n0.263805 0.458806 0.492107 O\n0.763805 0.541194 0.007893 O\n0.736195 0.958806 0.507893 O\n0.217702 0.848352 0.455178 O\n0.282298 0.651648 0.955178 O\n0.782298 0.348352 0.544822 O\n0.717702 0.151648 0.044822 O\n0.782298 0.151648 0.544822 O\n0.717702 0.348352 0.044822 O\n0.217702 0.651648 0.455178 O\n0.282298 0.848352 0.955178 O\n0.841767 0.857756 0.224884 O\n0.658233 0.642244 0.724884 O\n0.158233 0.357756 0.775116 O\n0.341767 0.142244 0.275116 O\n0.158233 0.142244 0.775116 O\n0.341767 0.357756 0.275116 O\n0.841767 0.642244 0.224884 O\n0.658233 0.857756 0.724884 O\n0.328672 0.856519 0.278368 O\n0.171328 0.643481 0.778368 O\n0.671328 0.356519 0.721632 O\n0.828672 0.143481 0.221632 O\n0.671328 0.143481 0.721632 O\n0.828672 0.356519 0.221632 O\n0.328672 0.643481 0.278368 O\n0.171328 0.856519 0.778368 O\n0.653239 0.888065 0.408406 O\n0.846761 0.611935 0.908406 O\n0.346761 0.388065 0.591594 O\n0.153239 0.111935 0.091594 O\n0.346761 0.111935 0.591594 O\n0.153239 0.388065 0.091594 O\n0.653239 0.611935 0.408406 O\n0.846761 0.888065 0.908406 O\n0.152179 0.897732 0.081064 O\n0.347821 0.602268 0.581064 O\n0.847821 0.397732 0.918936 O\n0.652179 0.102268 0.418936 O\n0.847821 0.102268 0.918936 O\n0.652179 0.397732 0.418936 O\n0.152179 0.602268 0.081064 O\n0.347821 0.897732 0.581064 O\n0.530526 0.750000 0.002887 O\n0.969474 0.750000 0.502887 O\n0.469474 0.250000 0.997113 O\n0.030526 0.250000 0.497113 O\n0.884312 0.750000 0.115857 F\n0.615688 0.750000 0.615857 F\n0.115688 0.250000 0.884143 F\n0.384312 0.250000 0.384143 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "Ba-F-Mn-Na-O-Si",
"density": 3.7634957102489484,
"density_atomic": 0.07021975221834188,
"volume": 2107.669072083985,
"volume_molar": 8.576135018640773,
"formula_full": "Ba12 Na4 Mn16 Si24 O88 F4",
"formula_reduced": "Ba3NaMn4Si6O22F",
"formula_anonymous": "ABC3D4E6F22",
"energy": -1155.9330074,
"energy_per_atom": -7.810358158108108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1066.9410074,
"band_gap": 0.6761000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 71.9999976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.109000Z",
"spacegroup": 62
},
{
"id": "mp-1199473",
"created_at": "2022-09-04T14:42:06.896442Z",
"structure_string": "Cs8 Si16 H144 C48 N8\n1.0\n13.422846 0.000000 0.000000\n0.000000 13.553988 0.000000\n0.000000 0.000000 16.189523\nCs Si H C N\n8 16 144 48 8\ndirect\n0.356872 0.007309 0.935808 Cs\n0.856872 0.492691 0.064192 Cs\n0.643128 0.507309 0.564192 Cs\n0.143128 0.992691 0.435808 Cs\n0.643128 0.992691 0.064192 Cs\n0.143128 0.507309 0.935808 Cs\n0.356872 0.492691 0.435808 Cs\n0.856872 0.007309 0.564192 Cs\n0.494249 0.246801 0.025398 Si\n0.994249 0.253199 0.974602 Si\n0.505751 0.746801 0.474602 Si\n0.005751 0.753199 0.525398 Si\n0.505751 0.753199 0.974602 Si\n0.005751 0.746801 0.025398 Si\n0.494249 0.253199 0.525398 Si\n0.994249 0.246801 0.474602 Si\n0.395859 0.128609 0.165113 Si\n0.895859 0.371391 0.834887 Si\n0.604141 0.628609 0.334887 Si\n0.104141 0.871391 0.665113 Si\n0.604141 0.871391 0.834887 Si\n0.104141 0.628609 0.165113 Si\n0.395859 0.371391 0.665113 Si\n0.895859 0.128609 0.334887 Si\n0.579797 0.284873 0.892128 H\n0.079797 0.215127 0.107872 H\n0.420203 0.784873 0.607872 H\n0.920203 0.715127 0.392128 H\n0.420203 0.715127 0.107872 H\n0.920203 0.784873 0.892128 H\n0.579797 0.215127 0.392128 H\n0.079797 0.284873 0.607872 H\n0.623040 0.170677 0.930169 H\n0.123040 0.329323 0.069831 H\n0.376960 0.670677 0.569831 H\n0.876960 0.829323 0.430169 H\n0.376960 0.829323 0.069831 H\n0.876960 0.670677 0.930169 H\n0.623040 0.329323 0.430169 H\n0.123040 0.170677 0.569831 H\n0.506087 0.178487 0.878958 H\n0.006087 0.321513 0.121042 H\n0.493913 0.678487 0.621042 H\n0.993913 0.821513 0.378958 H\n0.493913 0.821513 0.121042 H\n0.993913 0.678487 0.878958 H\n0.506087 0.321513 0.378958 H\n0.006087 0.178487 0.621042 H\n0.611606 0.388760 0.048158 H\n0.111606 0.111240 0.951842 H\n0.388394 0.888760 0.451842 H\n0.888394 0.611240 0.548158 H\n0.388394 0.611240 0.951842 H\n0.888394 0.888760 0.048158 H\n0.611606 0.111240 0.548158 H\n0.111606 0.388760 0.451842 H\n0.570472 0.341062 0.144724 H\n0.070472 0.158938 0.855276 H\n0.429528 0.841062 0.355276 H\n0.929528 0.658938 0.644724 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"nsites": 224,
"nelements": 5,
"elements": [
"Cs",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-Cs-H-N-Si",
"density": 1.3227902499738784,
"density_atomic": 0.07605053277371687,
"volume": 2945.4100034577878,
"volume_molar": 7.918604302113788,
"formula_full": "Cs8 Si16 H144 C48 N8",
"formula_reduced": "CsSi2H18C6N",
"formula_anonymous": "ABC2D6E18",
"energy": -1155.78073893,
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"updated_at": "2021-11-28T01:35:39.355000Z",
"spacegroup": 61
},
{
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{
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"created_at": "2022-09-04T14:40:58.105939Z",
"structure_string": "Sr28 Ca4 Ti12 Mn20 O80\n1.0\n-0.007598 -0.019368 11.189410\n11.341399 0.006915 -0.007799\n-5.657755 15.966381 -5.617056\nSr Ca Ti Mn O\n28 4 12 20 80\ndirect\n0.305211 0.065004 0.611901 Sr\n0.302242 0.558100 0.612067 Sr\n0.810204 0.062120 0.609653 Sr\n0.809134 0.564991 0.113106 Sr\n0.812870 0.561030 0.610253 Sr\n0.194021 0.435719 0.389091 Sr\n0.195605 0.438172 0.890152 Sr\n0.193552 0.939641 0.386695 Sr\n0.198059 0.939648 0.890566 Sr\n0.698978 0.438753 0.388930 Sr\n0.696899 0.440868 0.889199 Sr\n0.697810 0.936671 0.388468 Sr\n0.693516 0.939392 0.888076 Sr\n0.059691 0.296619 0.112917 Sr\n0.062800 0.300121 0.610699 Sr\n0.058717 0.799966 0.611197 Sr\n0.553826 0.296863 0.111599 Sr\n0.554222 0.298527 0.610846 Sr\n0.560428 0.799205 0.111812 Sr\n0.559291 0.802343 0.610878 Sr\n0.445602 0.199891 0.385101 Sr\n0.438502 0.199647 0.887654 Sr\n0.447473 0.697334 0.386046 Sr\n0.442299 0.699424 0.888422 Sr\n0.948025 0.199469 0.386948 Sr\n0.951817 0.203584 0.891406 Sr\n0.945758 0.697360 0.386576 Sr\n0.948929 0.699045 0.890845 Sr\n0.299018 0.069736 0.111276 Ca\n0.301741 0.561119 0.110553 Ca\n0.802750 0.064173 0.106960 Ca\n0.049727 0.795891 0.109861 Ca\n0.001426 0.999823 0.999303 Ti\n0.006142 0.499957 0.003906 Ti\n0.502272 0.999767 0.002860 Ti\n0.501381 0.000778 0.498831 Ti\n0.500375 0.502289 0.002450 Ti\n0.504970 0.502751 0.504471 Ti\n0.254219 0.752760 0.009242 Ti\n0.253124 0.749890 0.499913 Ti\n0.747973 0.250011 0.997790 Ti\n0.755577 0.248770 0.498980 Ti\n0.752583 0.750830 0.997513 Ti\n0.755470 0.750140 0.499910 Ti\n0.003397 0.999252 0.498645 Mn\n0.002760 0.499346 0.498539 Mn\n0.255170 0.251525 0.003627 Mn\n0.251870 0.248284 0.499279 Mn\n0.105008 0.088869 0.243767 Mn\n0.108521 0.095364 0.750708 Mn\n0.118351 0.595740 0.249978 Mn\n0.112444 0.599348 0.754951 Mn\n0.608951 0.096015 0.247880 Mn\n0.612534 0.097080 0.749325 Mn\n0.610613 0.592871 0.247935 Mn\n0.611926 0.596359 0.750023 Mn\n0.361030 0.402601 0.250960 Mn\n0.366563 0.405495 0.752678 Mn\n0.356569 0.904012 0.247314 Mn\n0.365380 0.904123 0.750116 Mn\n0.857520 0.398282 0.245561 Mn\n0.861912 0.405401 0.749871 Mn\n0.858727 0.906955 0.245077 Mn\n0.862381 0.905258 0.750309 Mn\n0.120587 0.117458 0.493194 O\n0.122247 0.113686 0.996479 O\n0.126627 0.622746 0.492269 O\n0.128413 0.625210 0.993484 O\n0.624993 0.122762 0.490528 O\n0.628425 0.123451 0.991707 O\n0.627004 0.623766 0.491820 O\n0.629699 0.627307 0.993414 O\n0.133227 0.392151 0.015478 O\n0.124914 0.379965 0.503798 O\n0.139196 0.876967 0.015894 O\n0.134693 0.873036 0.505097 O\n0.637269 0.376482 0.009754 O\n0.630224 0.378294 0.504728 O\n0.641342 0.879872 0.011376 O\n0.635321 0.875170 0.506023 O\n0.378878 0.112072 0.488835 O\n0.382730 0.113458 0.995665 O\n0.377378 0.619899 0.490755 O\n0.377531 0.620679 0.992433 O\n0.870683 0.122103 0.490412 O\n0.876226 0.117895 0.996079 O\n0.875904 0.621323 0.492331 O\n0.879090 0.626208 0.997296 O\n0.389143 0.392104 0.013348 O\n0.384292 0.383448 0.502804 O\n0.385342 0.881196 0.012076 O\n0.385763 0.878679 0.507123 O\n0.886862 0.384630 0.012853 O\n0.880003 0.379226 0.505962 O\n0.888901 0.882357 0.015015 O\n0.881430 0.876764 0.504718 O\n0.078544 0.081824 0.130268 O\n0.073873 0.084877 0.638037 O\n0.079795 0.596838 0.128765 O\n0.079897 0.590564 0.642718 O\n0.587235 0.080527 0.125148 O\n0.576230 0.079887 0.623750 O\n0.581801 0.585441 0.125965 O\n0.574440 0.582236 0.624264 O\n0.445204 0.422605 0.367243 O\n0.452071 0.420022 0.878293 O\n0.447776 0.915295 0.370876 O\n0.450814 0.916173 0.877124 O\n0.935000 0.411993 0.357900 O\n0.948205 0.422852 0.877867 O\n0.938824 0.912751 0.356355 O\n0.948808 0.915981 0.877784 O\n0.327222 0.290254 0.140802 O\n0.328468 0.295156 0.633067 O\n0.327709 0.779065 0.126369 O\n0.324897 0.792005 0.624767 O\n0.822922 0.290483 0.128780 O\n0.821521 0.296143 0.624567 O\n0.829222 0.797782 0.132142 O\n0.824912 0.795076 0.625812 O\n0.182692 0.187682 0.358156 O\n0.188020 0.200368 0.864624 O\n0.199624 0.705716 0.373479 O\n0.192890 0.704426 0.872925 O\n0.691407 0.205286 0.371834 O\n0.705026 0.209266 0.877859 O\n0.694825 0.702339 0.371362 O\n0.703380 0.710003 0.877404 O\n0.420857 0.068382 0.239254 O\n0.432480 0.073897 0.751884 O\n0.424161 0.559764 0.239961 O\n0.432344 0.575549 0.751844 O\n0.924752 0.070686 0.239648 O\n0.932874 0.076793 0.751964 O\n0.937605 0.554298 0.247751 O\n0.933772 0.576519 0.751989 O\n0.186760 0.425646 0.250283 O\n0.184403 0.441713 0.753127 O\n0.169415 0.924776 0.240849 O\n0.183947 0.938304 0.752013 O\n0.683454 0.424030 0.247655 O\n0.680711 0.429191 0.750647 O\n0.688938 0.929237 0.249271 O\n0.682072 0.929561 0.751337 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.56398840308542,
"density_atomic": 0.07109731081025218,
"volume": 2025.3930614100711,
"volume_molar": 8.470279243151927,
"formula_full": "Sr28 Ca4 Ti12 Mn20 O80",
"formula_reduced": "Sr7CaTi3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1153.17222435,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1064.85222435,
"band_gap": 0.2943000000000002,
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"is_magnetic": true,
"total_magnetization": 91.6508082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.153000Z",
"spacegroup": 1
},
{
"id": "mp-1076759",
"created_at": "2022-09-04T14:45:36.947014Z",
"structure_string": "La16 Sm16 Co32 O80\n1.0\n-0.002196 -0.000614 10.838647\n11.550995 -0.004700 -0.002433\n-5.780748 15.513634 -5.418796\nLa Sm Co O\n16 16 32 80\ndirect\n0.306999 0.065195 0.609385 La\n0.308786 0.568169 0.612200 La\n0.805643 0.065877 0.610129 La\n0.806109 0.567766 0.612589 La\n0.195355 0.433288 0.387373 La\n0.193986 0.437015 0.891062 La\n0.694218 0.433205 0.387584 La\n0.690949 0.931465 0.386194 La\n0.056826 0.293802 0.610424 La\n0.054922 0.795584 0.611709 La\n0.557834 0.295557 0.612339 La\n0.443547 0.203762 0.386628 La\n0.447013 0.205936 0.890099 La\n0.945059 0.204135 0.386379 La\n0.944035 0.205210 0.890116 La\n0.945106 0.706038 0.387381 La\n0.301033 0.068093 0.107956 Sm\n0.302375 0.568745 0.111774 Sm\n0.800362 0.065855 0.106833 Sm\n0.801469 0.568341 0.108587 Sm\n0.195356 0.929941 0.388525 Sm\n0.193576 0.931964 0.892896 Sm\n0.695181 0.435487 0.892227 Sm\n0.692550 0.930249 0.890594 Sm\n0.051615 0.291010 0.109181 Sm\n0.049553 0.792011 0.109695 Sm\n0.551521 0.291447 0.108807 Sm\n0.551344 0.790477 0.107904 Sm\n0.554019 0.791173 0.608955 Sm\n0.443679 0.709330 0.390779 Sm\n0.445775 0.710290 0.893285 Sm\n0.941554 0.711162 0.894051 Sm\n0.004834 0.999543 0.001473 Co\n0.004481 0.999329 0.497955 Co\n0.005737 0.501679 0.002222 Co\n0.004986 0.499746 0.499616 Co\n0.506062 0.999620 0.001315 Co\n0.504621 0.999133 0.499476 Co\n0.506421 0.501308 0.001844 Co\n0.504427 0.500004 0.498726 Co\n0.256307 0.251854 0.002161 Co\n0.254898 0.248422 0.498394 Co\n0.255632 0.751608 0.002196 Co\n0.255104 0.749439 0.499344 Co\n0.756127 0.250999 0.001687 Co\n0.754379 0.250023 0.499284 Co\n0.754184 0.749487 0.000706 Co\n0.753832 0.749418 0.499077 Co\n0.105022 0.089662 0.246687 Co\n0.109661 0.092585 0.752589 Co\n0.106872 0.593534 0.246678 Co\n0.108651 0.597920 0.753366 Co\n0.604432 0.090662 0.245517 Co\n0.608750 0.091629 0.751668 Co\n0.602643 0.592264 0.246461 Co\n0.608898 0.597755 0.753379 Co\n0.355230 0.407095 0.246941 Co\n0.361093 0.409738 0.752603 Co\n0.353214 0.903436 0.247141 Co\n0.360262 0.904933 0.752703 Co\n0.854914 0.404818 0.245516 Co\n0.857144 0.410509 0.753484 Co\n0.856685 0.904433 0.246074 Co\n0.855557 0.904650 0.752572 Co\n0.118961 0.114640 0.478693 O\n0.119496 0.118040 0.983450 O\n0.119016 0.618829 0.482138 O\n0.114579 0.622824 0.982048 O\n0.617907 0.118237 0.481862 O\n0.619455 0.117112 0.982475 O\n0.614744 0.621317 0.480794 O\n0.618738 0.620498 0.979378 O\n0.138665 0.384026 0.025495 O\n0.136679 0.380785 0.517307 O\n0.135916 0.881932 0.021367 O\n0.136564 0.880854 0.515199 O\n0.638309 0.383425 0.022810 O\n0.636811 0.382684 0.518077 O\n0.637573 0.876982 0.019716 O\n0.633615 0.878284 0.519036 O\n0.364060 0.107457 0.477787 O\n0.365357 0.109345 0.981677 O\n0.370794 0.616291 0.480828 O\n0.371014 0.615938 0.982940 O\n0.868173 0.113090 0.481366 O\n0.864399 0.107800 0.980694 O\n0.868202 0.613411 0.481982 O\n0.864122 0.613175 0.980542 O\n0.388799 0.392418 0.025134 O\n0.386510 0.386687 0.517796 O\n0.386933 0.889605 0.020894 O\n0.387767 0.882859 0.516201 O\n0.886275 0.391550 0.022239 O\n0.886489 0.386459 0.517746 O\n0.884083 0.886074 0.020176 O\n0.885807 0.885684 0.516343 O\n0.102172 0.115870 0.141706 O\n0.091527 0.110393 0.642292 O\n0.101836 0.617854 0.140890 O\n0.090798 0.614017 0.642505 O\n0.601708 0.115822 0.140478 O\n0.590313 0.112239 0.642145 O\n0.601146 0.617109 0.141126 O\n0.589473 0.614609 0.642069 O\n0.446888 0.387402 0.356945 O\n0.459446 0.388207 0.860270 O\n0.448080 0.886076 0.357842 O\n0.462128 0.884885 0.860211 O\n0.947045 0.388539 0.356639 O\n0.951416 0.387535 0.861163 O\n0.956290 0.887969 0.356005 O\n0.960195 0.885605 0.859987 O\n0.352999 0.275521 0.142140 O\n0.341483 0.280645 0.641856 O\n0.351464 0.774782 0.141550 O\n0.348801 0.781260 0.641842 O\n0.852012 0.273764 0.140414 O\n0.839304 0.282003 0.643150 O\n0.853658 0.774237 0.142126 O\n0.839513 0.779870 0.641505 O\n0.196939 0.220238 0.356595 O\n0.201601 0.224864 0.860312 O\n0.205116 0.720378 0.356764 O\n0.212160 0.725077 0.860346 O\n0.696283 0.218641 0.356747 O\n0.700456 0.225274 0.859616 O\n0.697591 0.719222 0.356988 O\n0.711628 0.725830 0.858127 O\n0.414530 0.066186 0.243715 O\n0.420115 0.068059 0.750737 O\n0.414735 0.574389 0.249771 O\n0.421974 0.576243 0.756368 O\n0.914473 0.067933 0.242937 O\n0.920005 0.066899 0.750508 O\n0.916691 0.568361 0.244206 O\n0.922300 0.575829 0.757285 O\n0.164749 0.426688 0.243738 O\n0.171733 0.433095 0.750990 O\n0.164865 0.925098 0.249038 O\n0.173682 0.930559 0.756753 O\n0.664601 0.426739 0.243797 O\n0.669423 0.433589 0.755798 O\n0.666177 0.925633 0.244065 O\n0.666266 0.925835 0.751257 O\n",
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"elements": [
"La",
"Sm",
"Co",
"O"
],
"chemical_system": "Co-La-O-Sm",
"density": 6.664681664517533,
"density_atomic": 0.07415304034001831,
"volume": 1941.9298162247737,
"volume_molar": 8.121232430101749,
"formula_full": "La16 Sm16 Co32 O80",
"formula_reduced": "LaSmCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -1153.06065484,
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"updated_at": "2021-11-28T01:37:09.908000Z",
"spacegroup": 1
},
{
"id": "mp-1077704",
"created_at": "2022-09-04T14:44:23.536334Z",
"structure_string": "K20 Na12 Ta12 Nb20 O80\n1.0\n-0.027542 0.004242 11.498810\n11.512651 -0.024677 -0.026904\n-5.775876 15.842554 -5.729655\nK Na Ta Nb O\n20 12 12 20 80\ndirect\n0.306471 0.057654 0.122957 K\n0.308506 0.557003 0.120667 K\n0.797792 0.060935 0.111922 K\n0.809982 0.560410 0.123047 K\n0.813275 0.570842 0.625760 K\n0.200342 0.938747 0.386977 K\n0.190161 0.927120 0.876709 K\n0.693676 0.445261 0.384463 K\n0.683466 0.427106 0.877835 K\n0.693948 0.938856 0.378437 K\n0.687485 0.920589 0.873900 K\n0.055875 0.306559 0.122461 K\n0.062475 0.800347 0.116861 K\n0.556638 0.312099 0.120804 K\n0.561713 0.810409 0.123157 K\n0.436666 0.186486 0.380025 K\n0.444942 0.689384 0.383906 K\n0.443935 0.703674 0.889630 K\n0.942994 0.690933 0.381346 K\n0.933351 0.690666 0.872927 K\n0.297008 0.077621 0.605143 Na\n0.302369 0.566472 0.602274 Na\n0.801060 0.063819 0.598886 Na\n0.200356 0.441859 0.391268 Na\n0.196101 0.427616 0.894290 Na\n0.050113 0.281335 0.605995 Na\n0.057656 0.793739 0.609691 Na\n0.549935 0.292865 0.605543 Na\n0.557704 0.792134 0.610019 Na\n0.440864 0.211167 0.895263 Na\n0.951562 0.211142 0.401350 Na\n0.945989 0.211154 0.898706 Na\n0.998488 0.997111 0.999694 Ta\n0.998205 0.496186 0.998654 Ta\n0.497994 0.000081 0.999519 Ta\n0.505097 0.001874 0.504864 Ta\n0.497191 0.499201 0.998476 Ta\n0.505399 0.501187 0.504096 Ta\n0.247236 0.246583 0.998868 Ta\n0.248016 0.745241 0.997521 Ta\n0.255884 0.752844 0.504495 Ta\n0.745823 0.246359 0.997816 Ta\n0.754807 0.250265 0.501666 Ta\n0.749881 0.747219 0.000497 Ta\n0.003650 0.000609 0.501913 Nb\n0.006947 0.502769 0.505532 Nb\n0.252326 0.254624 0.503430 Nb\n0.758497 0.753015 0.504418 Nb\n0.107541 0.098127 0.254260 Nb\n0.085067 0.089103 0.747215 Nb\n0.124416 0.610674 0.253165 Nb\n0.143194 0.564074 0.749645 Nb\n0.622645 0.113460 0.251600 Nb\n0.582040 0.085540 0.746463 Nb\n0.621568 0.614715 0.252454 Nb\n0.589931 0.579619 0.746602 Nb\n0.372310 0.385567 0.253177 Nb\n0.346404 0.423920 0.747604 Nb\n0.371456 0.881287 0.251173 Nb\n0.371612 0.927777 0.745741 Nb\n0.869179 0.384307 0.253868 Nb\n0.867579 0.386340 0.747538 Nb\n0.895709 0.921054 0.253398 Nb\n0.875066 0.938141 0.748454 Nb\n0.127270 0.129677 0.503131 O\n0.117287 0.118326 0.992632 O\n0.133684 0.628996 0.504104 O\n0.118221 0.612566 0.986031 O\n0.627753 0.125705 0.502492 O\n0.614858 0.118976 0.988274 O\n0.627507 0.627636 0.506471 O\n0.624738 0.623147 0.999231 O\n0.122095 0.368848 0.996709 O\n0.133152 0.380128 0.508617 O\n0.120067 0.869464 0.994933 O\n0.141756 0.882129 0.517970 O\n0.618053 0.369275 0.994738 O\n0.633237 0.379328 0.514208 O\n0.623665 0.874124 0.999057 O\n0.637064 0.889191 0.520872 O\n0.380145 0.124419 0.503732 O\n0.368336 0.119341 0.987817 O\n0.377277 0.622107 0.500797 O\n0.368188 0.618045 0.992557 O\n0.874033 0.124651 0.494353 O\n0.868014 0.117367 0.987545 O\n0.881281 0.628669 0.504140 O\n0.871047 0.617899 0.992205 O\n0.368698 0.369665 0.993533 O\n0.381509 0.380532 0.509283 O\n0.372126 0.874603 0.998168 O\n0.388427 0.881321 0.516378 O\n0.871194 0.369428 0.997189 O\n0.885443 0.377565 0.515389 O\n0.869467 0.868439 0.990249 O\n0.883664 0.880807 0.508130 O\n0.051765 0.056829 0.121532 O\n0.061408 0.093388 0.637157 O\n0.062313 0.561486 0.121779 O\n0.091192 0.590025 0.643684 O\n0.557087 0.068168 0.120371 O\n0.563996 0.099808 0.639582 O\n0.556354 0.563260 0.121473 O\n0.562707 0.579785 0.634130 O\n0.443290 0.428994 0.378860 O\n0.430517 0.433969 0.864804 O\n0.442743 0.929061 0.381409 O\n0.434178 0.919558 0.856517 O\n0.937919 0.426099 0.377969 O\n0.932935 0.403372 0.865939 O\n0.949144 0.932891 0.372145 O\n0.937011 0.919935 0.856361 O\n0.307904 0.303822 0.121314 O\n0.319406 0.306528 0.637028 O\n0.306984 0.800998 0.119904 O\n0.340221 0.797201 0.641187 O\n0.804720 0.301179 0.119801 O\n0.826081 0.280907 0.631900 O\n0.822257 0.816492 0.124615 O\n0.849022 0.809255 0.645963 O\n0.188967 0.192456 0.374446 O\n0.174842 0.188147 0.862996 O\n0.192572 0.697976 0.381165 O\n0.194193 0.687091 0.861847 O\n0.689269 0.199511 0.377630 O\n0.673246 0.184928 0.861361 O\n0.686938 0.695750 0.378290 O\n0.671979 0.676444 0.866247 O\n0.491752 0.002663 0.250915 O\n0.408941 0.099721 0.747886 O\n0.494375 0.497440 0.250102 O\n0.415743 0.577497 0.737815 O\n0.944540 0.099312 0.264255 O\n0.911195 0.110102 0.747999 O\n0.993063 0.499169 0.251767 O\n0.974426 0.514197 0.748180 O\n0.234310 0.477727 0.256056 O\n0.172035 0.390888 0.749411 O\n0.238187 0.985662 0.249394 O\n0.197136 0.954654 0.735801 O\n0.744374 0.495593 0.250843 O\n0.718542 0.463342 0.740352 O\n0.736918 0.991841 0.246560 O\n0.698480 0.957628 0.736289 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.044701050062323,
"density_atomic": 0.0687058465479198,
"volume": 2095.891503200755,
"volume_molar": 8.76510670136315,
"formula_full": "K20 Na12 Ta12 Nb20 O80",
"formula_reduced": "K5Na3Ta3Nb5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1152.93955864,
"energy_per_atom": -8.006524712777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1097.97955864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2691874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.162000Z",
"spacegroup": 1
}
]
}