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{
"id": "mp-21130",
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"structure_string": "Np1 Co2 Si2\n1.0\n-1.917095 1.917095 4.833691\n1.917095 -1.917095 4.833691\n1.917095 1.917095 -4.833691\nNp Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.622240 0.622240 0.000000 Si\n0.377760 0.377760 0.000000 Si\n",
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{
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},
{
"id": "mp-999072",
"created_at": "2022-09-04T14:44:11.795970Z",
"structure_string": "Ti2 Al1 Zn1\n1.0\n0.000000 3.205500 3.205500\n3.205500 0.000000 3.205500\n3.205500 3.205500 0.000000\nTi Al Zn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Zn\n",
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"volume": 65.87450113274998,
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"formula_full": "Ti2 Al1 Zn1",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "mp-758818",
"created_at": "2022-09-04T14:44:11.728714Z",
"structure_string": "Li4 Mn6 P8 O32\n1.0\n7.644661 0.000000 0.000000\n-1.577137 7.541662 0.000000\n-2.965132 -3.665132 9.898411\nLi Mn P O\n4 6 8 32\ndirect\n0.528098 0.782128 0.269266 Li\n0.771139 0.252192 0.012241 Li\n0.480430 0.521343 0.484979 Li\n0.031283 0.275704 0.269484 Li\n0.003408 0.749408 0.225205 Mn\n0.956201 0.704803 0.719729 Mn\n0.501665 0.254058 0.221989 Mn\n0.490313 0.742364 0.790894 Mn\n0.446456 0.196551 0.715303 Mn\n0.996470 0.245648 0.786135 Mn\n0.710305 0.952306 0.097956 P\n0.871701 0.621663 0.399819 P\n0.638578 0.888963 0.599954 P\n0.203541 0.456649 0.093988 P\n0.784275 0.536053 0.905042 P\n0.369031 0.118150 0.397475 P\n0.134931 0.385040 0.596543 P\n0.283263 0.034651 0.906139 P\n0.920443 0.952315 0.164924 O\n0.819108 0.564612 0.056290 O\n0.557244 0.806441 0.105798 O\n0.820309 0.763152 0.327203 O\n0.532007 0.775221 0.452347 O\n0.504086 0.952950 0.678083 O\n0.002722 0.452730 0.675652 O\n0.698054 0.743761 0.671239 O\n0.696761 0.460388 0.381391 O\n0.204813 0.950142 0.377638 O\n0.933894 0.681278 0.885739 O\n0.683822 0.936116 0.946461 O\n0.714415 0.167334 0.162808 O\n0.206515 0.665071 0.166357 O\n0.410500 0.454079 0.168351 O\n0.321294 0.070547 0.057010 O\n0.273932 0.827370 0.830689 O\n0.778988 0.325456 0.838767 O\n0.577407 0.528371 0.830725 O\n0.045497 0.307010 0.098542 O\n0.310940 0.552410 0.621867 O\n0.807254 0.056366 0.624510 O\n0.316372 0.272179 0.337021 O\n0.010391 0.560100 0.326728 O\n0.509370 0.068936 0.323089 O\n0.475392 0.223322 0.551508 O\n0.976051 0.725020 0.553030 O\n0.033037 0.285513 0.448380 O\n0.200625 0.251253 0.674668 O\n0.438060 0.180116 0.887537 O\n0.184904 0.432109 0.943945 O\n0.077369 0.031824 0.832223 O\n",
"nsites": 50,
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"elements": [
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],
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"density_atomic": 0.08761515343317045,
"volume": 570.6775373981183,
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"formula_full": "Li4 Mn6 P8 O32",
"formula_reduced": "Li2Mn3(PO4)4",
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"updated_at": "2021-11-28T01:36:33.460000Z",
"spacegroup": 1
},
{
"id": "mp-779913",
"created_at": "2022-09-04T14:44:11.731838Z",
"structure_string": "Fe6 O2 F10\n1.0\n3.406868 4.674282 0.000000\n-3.406868 4.674282 0.000000\n0.000000 2.723227 6.989213\nFe O F\n6 2 10\ndirect\n0.500000 0.500000 0.000000 Fe\n0.145710 0.145710 0.849118 Fe\n0.500000 0.500000 0.500000 Fe\n0.163757 0.163757 0.327471 Fe\n0.836243 0.836243 0.672529 Fe\n0.854290 0.854290 0.150882 Fe\n0.066406 0.066406 0.123973 O\n0.933594 0.933594 0.876027 O\n0.464417 0.863371 0.823770 F\n0.798482 0.201518 0.500000 F\n0.742829 0.742829 0.446449 F\n0.383385 0.383385 0.810682 F\n0.616615 0.616615 0.189318 F\n0.257171 0.257171 0.553551 F\n0.201518 0.798482 0.500000 F\n0.863371 0.464417 0.823770 F\n0.535583 0.136629 0.176230 F\n0.136629 0.535583 0.176230 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"density": 4.155439802602553,
"density_atomic": 0.08086191392942943,
"volume": 222.6017061098644,
"volume_molar": 7.447437820054197,
"formula_full": "Fe6 O2 F10",
"formula_reduced": "Fe3OF5",
"formula_anonymous": "AB3C5",
"energy": -122.87551796,
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"updated_at": "2021-11-28T01:36:26.565000Z",
"spacegroup": 12
},
{
"id": "mp-1093762",
"created_at": "2022-09-04T14:44:11.804447Z",
"structure_string": "K1 Na2 Pb1\n1.0\n-5.874457 6.842160 8.814197\n5.874457 -6.842160 8.814197\n5.874457 6.842160 -8.814197\nK Na Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.277970 0.000000 0.277970 Na\n0.722030 0.000000 0.722030 Na\n0.500000 0.000000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.3424847871945752,
"density_atomic": 0.002822645202959832,
"volume": 1417.1104451262918,
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"formula_full": "K1 Na2 Pb1",
"formula_reduced": "KNa2Pb",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:29.564000Z",
"spacegroup": 71
},
{
"id": "mp-1175566",
"created_at": "2022-09-04T14:44:11.807065Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.136470 0.000000 0.000000\n-1.673624 7.534672 0.000000\n-1.612328 -1.570887 7.458723\nLi Mn Co O\n9 2 5 16\ndirect\n0.500487 0.875666 0.626422 Li\n0.490402 0.747837 0.244198 Li\n0.499513 0.124334 0.373578 Li\n0.500000 0.000000 0.000000 Li\n0.504282 0.380693 0.119256 Li\n0.509598 0.252163 0.755802 Li\n0.495718 0.619307 0.880744 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.005167 0.749393 0.751697 Mn\n0.994833 0.250607 0.248303 Mn\n0.004432 0.623983 0.369514 Co\n0.995568 0.376017 0.630486 Co\n0.007273 0.136469 0.878341 Co\n0.000000 0.000000 0.500000 Co\n0.992727 0.863531 0.121659 Co\n0.782058 0.876557 0.869271 O\n0.781092 0.748991 0.511905 O\n0.767270 0.124214 0.625691 O\n0.772886 0.014300 0.256075 O\n0.772952 0.373127 0.369398 O\n0.772104 0.244115 0.016313 O\n0.761166 0.643658 0.134335 O\n0.775741 0.507848 0.740132 O\n0.232730 0.875786 0.374309 O\n0.227896 0.755885 0.983687 O\n0.217942 0.123443 0.130729 O\n0.227114 0.985700 0.743925 O\n0.238834 0.356342 0.865665 O\n0.218908 0.251009 0.488095 O\n0.227048 0.626873 0.630602 O\n0.224259 0.492152 0.259868 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 2
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{
"id": "mp-1110712",
"created_at": "2022-09-04T14:44:11.863311Z",
"structure_string": "Rb2 Li1 Ce1 Br6\n1.0\n0.000000 5.644457 5.644457\n5.644457 0.000000 5.644457\n5.644457 5.644457 0.000000\nRb Li Ce Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.743664 0.256336 0.256336 Br\n0.256336 0.256336 0.743664 Br\n0.256336 0.743664 0.743664 Br\n0.256336 0.743664 0.256336 Br\n0.743664 0.256336 0.743664 Br\n0.743664 0.743664 0.256336 Br\n",
"nsites": 10,
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"elements": [
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],
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"volume": 359.66361272676545,
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"formula_full": "Rb2 Li1 Ce1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -40.56017215,
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{
"id": "mp-1044122",
"created_at": "2022-09-04T14:44:11.890779Z",
"structure_string": "Mg2 P4 W4 O20\n1.0\n0.000000 6.118898 7.834927\n3.790241 0.000000 7.834927\n3.790241 6.118898 0.000000\nMg P W O\n2 4 4 20\ndirect\n0.500437 0.999563 0.999563 Mg\n0.250437 0.749563 0.749563 Mg\n0.043597 0.555737 0.955304 P\n0.694263 0.206403 0.804638 P\n0.445362 0.955304 0.555737 P\n0.294696 0.804638 0.206403 P\n0.871725 0.379657 0.380388 W\n0.368230 0.380388 0.379657 W\n0.870343 0.378275 0.881770 W\n0.869612 0.881770 0.378275 W\n0.559240 0.720004 0.474074 O\n0.662060 0.175862 0.335443 O\n0.307030 0.676013 0.398551 O\n0.775926 0.003319 0.690760 O\n0.211390 0.063648 0.758039 O\n0.430114 0.086054 0.365865 O\n0.074138 0.587940 0.423364 O\n0.826636 0.335443 0.175862 O\n0.914557 0.423364 0.587940 O\n0.186352 0.038610 0.283076 O\n0.246681 0.474074 0.720004 O\n0.491961 0.283076 0.038610 O\n0.966924 0.758039 0.063648 O\n0.163946 0.819886 0.132032 O\n0.117968 0.365865 0.086054 O\n0.884135 0.132032 0.819886 O\n0.851449 0.631594 0.942970 O\n0.618406 0.398551 0.676013 O\n0.529996 0.690760 0.003319 O\n0.573987 0.942970 0.631594 O\n",
"nsites": 30,
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"formula_full": "Mg2 P4 W4 O20",
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"energy": -247.83775728,
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"spacegroup": 43
},
{
"id": "mp-771579",
"created_at": "2022-09-04T14:44:12.038145Z",
"structure_string": "Li7 W5 O16\n1.0\n6.053349 -0.030151 -0.008284\n-3.052592 5.277176 0.009855\n-0.014379 0.011836 9.921407\nLi W O\n7 5 16\ndirect\n0.166718 0.825739 0.212736 Li\n0.347170 0.677530 0.912757 Li\n0.008502 0.001362 0.997389 Li\n0.033165 0.019943 0.479103 Li\n0.167649 0.340187 0.211921 Li\n0.328313 0.167166 0.714999 Li\n0.661640 0.329679 0.400593 Li\n0.303768 0.644296 0.475137 W\n0.653204 0.825770 0.221797 W\n0.661609 0.327527 0.993920 W\n0.825257 0.661277 0.712058 W\n0.828573 0.174431 0.712106 W\n0.134171 0.797313 0.601473 O\n0.033636 0.519905 0.359102 O\n0.363564 0.682406 0.109078 O\n0.989904 0.993342 0.292292 O\n0.993144 0.997467 0.810927 O\n0.148315 0.325314 0.591330 O\n0.502507 0.964727 0.355161 O\n0.498039 0.530462 0.353040 O\n0.350078 0.178239 0.071845 O\n0.654394 0.818208 0.599146 O\n0.547455 0.500270 0.843574 O\n0.542014 0.053182 0.851254 O\n0.658842 0.333448 0.603415 O\n0.811390 0.647320 0.085585 O\n0.971665 0.495558 0.847340 O\n0.815314 0.168232 0.088759 O\n",
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"volume": 316.02107509614,
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"formula_full": "Li7 W5 O16",
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"spacegroup": 1
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{
"id": "mp-779308",
"created_at": "2022-09-04T14:44:12.053647Z",
"structure_string": "Sr1 Li1 La7 Co2 O16\n1.0\n6.892906 0.000000 0.000000\n-2.066147 7.283356 0.000000\n-2.066100 -0.627971 7.258828\nSr Li La Co O\n1 1 7 2 16\ndirect\n0.721958 0.934503 0.427187 Sr\n0.995039 0.749627 0.748048 Li\n0.725796 0.426663 0.935724 La\n0.260982 0.070738 0.558442 La\n0.723235 0.936200 0.937192 La\n0.280075 0.566091 0.567272 La\n0.734824 0.427185 0.428168 La\n0.267894 0.071561 0.069807 La\n0.271816 0.563530 0.073842 La\n0.001839 0.250977 0.751031 Co\n0.001032 0.749590 0.249978 Co\n0.001327 0.255433 0.993115 O\n0.004368 0.008593 0.751351 O\n0.321938 0.331545 0.831484 O\n0.675603 0.173661 0.673563 O\n0.004342 0.494698 0.755123 O\n0.007380 0.251352 0.510681 O\n0.363498 0.838654 0.842590 O\n0.638047 0.648777 0.671061 O\n0.377654 0.345855 0.343552 O\n0.622337 0.167999 0.141366 O\n0.005017 0.750562 0.494005 O\n0.002297 0.507514 0.245545 O\n0.315753 0.827484 0.328182 O\n0.672771 0.663485 0.163580 O\n0.002619 0.991854 0.251496 O\n0.000558 0.745875 0.006618 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Sr",
"Li",
"La",
"Co",
"O"
],
"chemical_system": "Co-La-Li-O-Sr",
"density": 6.565066937493569,
"density_atomic": 0.0740906430651273,
"volume": 364.41848637035594,
"volume_molar": 8.128071927660832,
"formula_full": "Sr1 Li1 La7 Co2 O16",
"formula_reduced": "SrLiLa7(CoO8)2",
"formula_anonymous": "ABC2D7E16",
"energy": -215.94550707,
"energy_per_atom": -7.997981743333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.67750707,
"band_gap": 0.3617999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0009162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.576000Z",
"spacegroup": 1
},
{
"id": "mp-672646",
"created_at": "2022-09-04T14:44:12.423762Z",
"structure_string": "Sm2 In3 Co9\n1.0\n4.033158 0.002903 0.001214\n0.003164 4.785019 -1.054661\n0.003477 -0.014748 11.370617\nSm In Co\n2 3 9\ndirect\n0.993988 0.324074 0.636399 Sm\n0.997996 0.686511 0.362579 Sm\n0.495599 0.206931 0.403102 In\n0.497888 0.806604 0.597313 In\n0.999586 0.997977 0.997828 In\n0.997911 0.118356 0.236121 Co\n0.497871 0.843483 0.183230 Co\n0.000221 0.883122 0.761831 Co\n0.498917 0.664474 0.816437 Co\n0.996442 0.438617 0.876185 Co\n0.496428 0.497333 0.000528 Co\n0.001368 0.558573 0.122064 Co\n0.502690 0.337286 0.184274 Co\n0.501171 0.152669 0.816811 Co\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sm",
"In",
"Co"
],
"chemical_system": "Co-In-Sm",
"density": 8.8983629551966,
"density_atomic": 0.06381746400340396,
"volume": 219.37568686924405,
"volume_molar": 9.436509040344797,
"formula_full": "Sm2 In3 Co9",
"formula_reduced": "Sm2(InCo3)3",
"formula_anonymous": "A2B3C9",
"energy": -82.26015324,
"energy_per_atom": -5.875725231428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.26015324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8386406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.926000Z",
"spacegroup": 38
}
]
}