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{
"id": "mp-1080365",
"created_at": "2022-09-04T14:44:59.126315Z",
"structure_string": "Ce24 Se48\n1.0\n0.003329 0.000000 -12.523875\n16.195017 0.000000 2.530254\n0.000000 -33.138286 0.000000\nCe Se\n24 48\ndirect\n0.060650 0.784791 0.502655 Ce\n0.939350 0.215209 0.002655 Ce\n0.939350 0.215209 0.497345 Ce\n0.060650 0.784791 0.997345 Ce\n0.077623 0.025742 0.606664 Ce\n0.922377 0.974258 0.106664 Ce\n0.922377 0.974258 0.393336 Ce\n0.077623 0.025742 0.893336 Ce\n0.692170 0.655657 0.556941 Ce\n0.307830 0.344343 0.056941 Ce\n0.307830 0.344343 0.443059 Ce\n0.692170 0.655657 0.943059 Ce\n0.708652 0.880561 0.671050 Ce\n0.291348 0.119439 0.171050 Ce\n0.291348 0.119439 0.328950 Ce\n0.708652 0.880561 0.828950 Ce\n0.409695 0.670531 0.445652 Ce\n0.590305 0.329469 0.945652 Ce\n0.590305 0.329469 0.554348 Ce\n0.409695 0.670531 0.054348 Ce\n0.465430 0.115959 0.670925 Ce\n0.534570 0.884041 0.170925 Ce\n0.534570 0.884041 0.329075 Ce\n0.465430 0.115959 0.829075 Ce\n0.126599 0.909808 0.554627 Se\n0.873401 0.090192 0.054627 Se\n0.873401 0.090192 0.445373 Se\n0.126599 0.909808 0.945373 Se\n0.978721 0.846123 0.435634 Se\n0.021279 0.153877 0.935634 Se\n0.021279 0.153877 0.564366 Se\n0.978721 0.846123 0.064366 Se\n0.230263 0.708628 0.482189 Se\n0.769737 0.291372 0.982189 Se\n0.769737 0.291372 0.517811 Se\n0.230263 0.708628 0.017811 Se\n0.905193 0.675137 0.538369 Se\n0.094807 0.324863 0.038369 Se\n0.094807 0.324863 0.461631 Se\n0.905193 0.675137 0.961631 Se\n0.909760 0.959209 0.653779 Se\n0.090240 0.040791 0.153779 Se\n0.090240 0.040791 0.346221 Se\n0.909760 0.959209 0.846221 Se\n0.252027 0.079690 0.653410 Se\n0.747973 0.920310 0.153410 Se\n0.747973 0.920310 0.346590 Se\n0.252027 0.079690 0.846590 Se\n0.582091 0.711005 0.494960 Se\n0.417909 0.288995 0.994960 Se\n0.417909 0.288995 0.505040 Se\n0.582091 0.711005 0.005040 Se\n0.617201 0.493697 0.569690 Se\n0.382799 0.506303 0.069690 Se\n0.382799 0.506303 0.430310 Se\n0.617201 0.493697 0.930310 Se\n0.664672 0.743740 0.624344 Se\n0.335328 0.256260 0.124344 Se\n0.335328 0.256260 0.375656 Se\n0.664672 0.743740 0.875656 Se\n0.562857 0.982728 0.655935 Se\n0.437143 0.017272 0.155935 Se\n0.437143 0.017272 0.344065 Se\n0.562857 0.982728 0.844065 Se\n0.697590 0.836656 0.750000 Se\n0.302410 0.163344 0.250000 Se\n0.443754 0.756010 0.375645 Se\n0.556246 0.243990 0.875645 Se\n0.556246 0.243990 0.624355 Se\n0.443754 0.756010 0.124355 Se\n0.490437 0.156775 0.750000 Se\n0.509563 0.843225 0.250000 Se\n",
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"elements": [
"Ce",
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],
"chemical_system": "Ce-Se",
"density": 1.76709889437723,
"density_atomic": 0.01071184516211894,
"volume": 6721.531063072002,
"volume_molar": 56.21945303407227,
"formula_full": "Ce24 Se48",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -410.57686522,
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"band_gap": 1.0171,
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"updated_at": "2021-11-28T01:36:47.927000Z",
"spacegroup": 11
},
{
"id": "mp-1206226",
"created_at": "2022-09-04T14:40:16.713893Z",
"structure_string": "Ag1 Bi3 Te6\n1.0\n-5.906626 -10.230575 0.000000\n-5.481141 9.984922 0.000000\n0.000000 0.000000 -58.248389\nAg Bi Te\n1 3 6\ndirect\n0.000000 -0.000000 0.000000 Ag\n0.000000 -0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.000000 Bi\n0.000000 -0.000000 0.768996 Te\n0.000000 -0.000000 0.231004 Te\n0.752544 0.752340 -0.000000 Te\n0.247456 0.247660 0.000000 Te\n0.000204 0.247660 -0.000000 Te\n0.999796 0.752340 0.000000 Te\n",
"nsites": 10,
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"elements": [
"Ag",
"Bi",
"Te"
],
"chemical_system": "Ag-Bi-Te",
"density": 0.3717741440146665,
"density_atomic": 0.0014921768864941403,
"volume": 6701.618347336108,
"volume_molar": 403.5808900745661,
"formula_full": "Ag1 Bi3 Te6",
"formula_reduced": "Ag(BiTe2)3",
"formula_anonymous": "AB3C6",
"energy": -24.477988880000005,
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"updated_at": "2021-11-28T01:34:52.207000Z",
"spacegroup": 65
},
{
"id": "mp-1215014",
"created_at": "2022-09-04T14:41:10.115658Z",
"structure_string": "Cd2 N24 Cl12\n1.0\n-9.037840 -15.653997 0.507711\n-9.635273 15.998926 -0.253855\n0.310463 0.537738 -22.658020\nCd N Cl\n2 24 12\ndirect\n0.000000 -0.000000 0.000000 Cd\n0.500000 -0.000000 0.500000 Cd\n0.582759 0.604012 0.749862 N\n0.417241 0.395988 0.250138 N\n0.749913 0.145331 0.000681 N\n0.521253 0.604012 0.750138 N\n0.250087 0.854669 0.999319 N\n0.478747 0.395988 0.249862 N\n0.000605 0.250588 0.604647 N\n0.895418 0.145331 0.499319 N\n0.999395 0.749412 0.395353 N\n0.104582 0.854669 0.500681 N\n0.749983 0.250588 0.895353 N\n0.250017 0.749412 0.104647 N\n0.004044 0.000681 0.751894 N\n0.995956 0.999319 0.248106 N\n0.747973 0.752450 0.996213 N\n0.496637 0.000681 0.748106 N\n0.252027 0.247550 0.003787 N\n0.503363 0.999319 0.251894 N\n0.994469 0.247421 0.993452 N\n0.504476 0.752450 0.503787 N\n0.005531 0.752579 0.006548 N\n0.495524 0.247550 0.496213 N\n0.752952 0.247421 0.506548 N\n0.247048 0.752579 0.493452 N\n0.718206 0.789712 0.940823 Cl\n0.281794 0.210288 0.059177 Cl\n0.942631 0.223455 0.930504 Cl\n0.571506 0.789712 0.559177 Cl\n0.057369 0.776545 0.069496 Cl\n0.428494 0.210288 0.440823 Cl\n0.919997 0.986359 0.714122 Cl\n0.780823 0.223455 0.569496 Cl\n0.080003 0.013641 0.285878 Cl\n0.219177 0.776545 0.430504 Cl\n0.566363 0.986359 0.785878 Cl\n0.433637 0.013641 0.214122 Cl\n",
"nsites": 38,
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"elements": [
"Cd",
"N",
"Cl"
],
"chemical_system": "Cd-Cl-N",
"density": 0.2448915464327776,
"density_atomic": 0.005681289918070567,
"volume": 6688.621870736224,
"volume_molar": 105.99953262102125,
"formula_full": "Cd2 N24 Cl12",
"formula_reduced": "Cd(N2Cl)6",
"formula_anonymous": "AB6C12",
"energy": -150.97115657999998,
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"updated_at": "2021-11-28T01:35:10.662000Z",
"spacegroup": 15
},
{
"id": "mp-680053",
"created_at": "2022-09-04T14:39:29.003791Z",
"structure_string": "Bi96 Ru12 Br80\n1.0\n14.184137 0.000000 0.000000\n0.000000 14.182394 0.000000\n0.000000 0.000000 33.167627\nBi Ru Br\n96 12 80\ndirect\n0.090300 0.845930 0.749590 Bi\n0.299998 0.398179 0.639871 Bi\n0.846403 0.090180 0.249463 Bi\n0.590540 0.153755 0.250465 Bi\n0.182174 0.397489 0.557129 Bi\n0.693891 0.911315 0.541225 Bi\n0.749798 0.249328 0.830908 Bi\n0.909460 0.153755 0.750465 Bi\n0.249956 0.249937 0.788153 Bi\n0.210096 0.789990 0.999934 Bi\n0.193891 0.411315 0.958775 Bi\n0.250202 0.749328 0.169092 Bi\n0.789904 0.289990 0.000066 Bi\n0.389612 0.315989 0.358267 Bi\n0.315902 0.102247 0.557412 Bi\n0.104848 0.199939 0.140031 Bi\n0.604848 0.699939 0.359969 Bi\n0.196871 0.104909 0.639973 Bi\n0.601860 0.803194 0.860139 Bi\n0.587101 0.806331 0.041762 Bi\n0.682174 0.897489 0.942871 Bi\n0.890162 0.685131 0.641610 Bi\n0.102766 0.182454 0.557176 Bi\n0.249564 0.750022 0.830958 Bi\n0.395152 0.199939 0.640031 Bi\n0.307901 0.088110 0.958467 Bi\n0.109838 0.185131 0.358390 Bi\n0.750044 0.749937 0.211847 Bi\n0.696871 0.604909 0.860027 Bi\n0.895152 0.699939 0.859969 Bi\n0.200002 0.398179 0.139871 Bi\n0.184098 0.102247 0.057412 Bi\n0.807901 0.588110 0.541533 Bi\n0.654264 0.409395 0.249595 Bi\n0.250436 0.750022 0.330958 Bi\n0.806109 0.911315 0.041225 Bi\n0.684512 0.890320 0.141887 Bi\n0.845736 0.409395 0.749595 Bi\n0.390162 0.185131 0.858390 Bi\n0.154264 0.909395 0.250405 Bi\n0.089949 0.192211 0.958963 Bi\n0.750202 0.249328 0.330908 Bi\n0.817826 0.897489 0.442871 Bi\n0.602140 0.815969 0.442616 Bi\n0.610388 0.815989 0.641733 Bi\n0.110388 0.315989 0.858267 Bi\n0.306109 0.411315 0.458775 Bi\n0.410051 0.192211 0.458963 Bi\n0.315488 0.390320 0.858113 Bi\n0.101860 0.303194 0.639861 Bi\n0.315321 0.110482 0.358434 Bi\n0.153597 0.590180 0.750537 Bi\n0.345736 0.909395 0.750405 Bi\n0.799998 0.898179 0.860129 Bi\n0.303129 0.104909 0.139973 Bi\n0.692099 0.588110 0.041533 Bi\n0.289904 0.789990 0.499934 Bi\n0.684679 0.610483 0.641566 Bi\n0.397234 0.182454 0.057176 Bi\n0.653597 0.090180 0.749463 Bi\n0.700002 0.898179 0.360129 Bi\n0.409460 0.653755 0.749535 Bi\n0.749956 0.749937 0.711847 Bi\n0.889612 0.815989 0.141733 Bi\n0.912899 0.806331 0.541762 Bi\n0.087101 0.306331 0.458238 Bi\n0.803129 0.604909 0.360027 Bi\n0.409700 0.845930 0.249590 Bi\n0.750436 0.250022 0.169042 Bi\n0.250044 0.249937 0.288153 Bi\n0.102140 0.315969 0.057384 Bi\n0.397860 0.315969 0.557384 Bi\n0.909700 0.345930 0.250410 Bi\n0.684098 0.602247 0.442588 Bi\n0.815488 0.890320 0.641887 Bi\n0.398140 0.303194 0.139861 Bi\n0.249798 0.749328 0.669092 Bi\n0.898140 0.803194 0.360139 Bi\n0.589949 0.692211 0.541037 Bi\n0.346403 0.590180 0.250537 Bi\n0.910051 0.692211 0.041037 Bi\n0.090540 0.653755 0.249535 Bi\n0.815902 0.602247 0.942588 Bi\n0.317826 0.397489 0.057129 Bi\n0.815321 0.610483 0.141566 Bi\n0.602766 0.682454 0.942824 Bi\n0.749564 0.250022 0.669042 Bi\n0.590300 0.345930 0.750410 Bi\n0.897234 0.682454 0.442824 Bi\n0.609838 0.685131 0.141610 Bi\n0.897860 0.815969 0.942616 Bi\n0.412899 0.306331 0.958238 Bi\n0.184512 0.390320 0.358113 Bi\n0.192099 0.088110 0.458467 Bi\n0.710096 0.289990 0.500066 Bi\n0.184679 0.110482 0.858434 Bi\n0.250229 0.250106 0.417050 Ru\n0.750229 0.750106 0.082950 Ru\n0.250191 0.249868 0.004660 Ru\n0.249809 0.249868 0.504660 Ru\n0.749971 0.249739 0.249979 Ru\n0.249771 0.250106 0.917050 Ru\n0.749809 0.749868 0.995340 Ru\n0.249971 0.749739 0.250021 Ru\n0.749771 0.750106 0.582950 Ru\n0.250029 0.749739 0.750021 Ru\n0.750191 0.749868 0.495340 Ru\n0.750029 0.249739 0.749979 Ru\n0.823332 0.550368 0.257544 Br\n0.979700 0.370878 0.952337 Br\n0.374719 0.509786 0.951517 Br\n0.990090 0.121409 0.451123 Br\n0.571262 0.368485 0.660056 Br\n0.949743 0.676827 0.757179 Br\n0.568997 0.137000 0.342926 Br\n0.124797 0.979649 0.952233 Br\n0.550257 0.676827 0.257179 Br\n0.363409 0.568375 0.341690 Br\n0.479700 0.870878 0.547663 Br\n0.949852 0.823317 0.257537 Br\n0.520300 0.370878 0.452336 Br\n0.449743 0.176827 0.742821 Br\n0.067751 0.861696 0.658614 Br\n0.130613 0.571008 0.660032 Br\n0.509910 0.121409 0.951123 Br\n0.550148 0.823317 0.757537 Br\n0.677522 0.411292 0.950052 Br\n0.429367 0.631206 0.839731 Br\n0.676668 0.550368 0.757544 Br\n0.071262 0.868485 0.839944 Br\n0.630613 0.071008 0.839968 Br\n0.932249 0.361696 0.341386 Br\n0.068997 0.637000 0.157074 Br\n0.323339 0.449990 0.742843 Br\n0.361304 0.931613 0.842795 Br\n0.780179 0.137830 0.950343 Br\n0.676661 0.949990 0.257157 Br\n0.570633 0.131206 0.160269 Br\n0.177522 0.911292 0.549948 Br\n0.428738 0.868485 0.339944 Br\n0.567751 0.361696 0.841386 Br\n0.009910 0.621409 0.548877 Br\n0.070633 0.631206 0.339731 Br\n0.449852 0.323317 0.242463 Br\n0.490090 0.621409 0.048877 Br\n0.861304 0.431613 0.657205 Br\n0.322478 0.911292 0.049948 Br\n0.136591 0.568375 0.841690 Br\n0.632172 0.429192 0.339772 Br\n0.137927 0.780295 0.450144 Br\n0.863409 0.068375 0.158310 Br\n0.869387 0.071008 0.339968 Br\n0.588160 0.178625 0.549928 Br\n0.625281 0.009786 0.048483 Br\n0.862073 0.280295 0.549856 Br\n0.050257 0.176827 0.242821 Br\n0.088160 0.678625 0.950072 Br\n0.624797 0.479649 0.547767 Br\n0.431003 0.637000 0.657074 Br\n0.176668 0.050368 0.742456 Br\n0.432249 0.861696 0.158614 Br\n0.911840 0.178625 0.049928 Br\n0.375203 0.979649 0.452233 Br\n0.280179 0.637830 0.549657 Br\n0.822478 0.411292 0.450052 Br\n0.125281 0.509786 0.451517 Br\n0.369387 0.571008 0.160032 Br\n0.637927 0.280295 0.049856 Br\n0.875203 0.479649 0.047767 Br\n0.931003 0.137000 0.842926 Br\n0.411840 0.678625 0.450072 Br\n0.636591 0.068375 0.658310 Br\n0.928738 0.368485 0.160056 Br\n0.176661 0.449990 0.242843 Br\n0.132172 0.929192 0.160228 Br\n0.138696 0.931613 0.342795 Br\n0.367828 0.929192 0.660228 Br\n0.719821 0.137830 0.450343 Br\n0.874719 0.009786 0.548483 Br\n0.050148 0.323317 0.742463 Br\n0.362073 0.780295 0.950144 Br\n0.823339 0.949990 0.757157 Br\n0.219821 0.637830 0.049657 Br\n0.020300 0.870878 0.047663 Br\n0.867828 0.429192 0.839772 Br\n0.323332 0.050368 0.242456 Br\n0.638696 0.431613 0.157205 Br\n0.929367 0.131206 0.660269 Br\n",
"nsites": 188,
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"elements": [
"Bi",
"Ru",
"Br"
],
"chemical_system": "Bi-Br-Ru",
"density": 6.885709133400088,
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"volume": 6672.166331692315,
"volume_molar": 21.372725969991475,
"formula_full": "Bi96 Ru12 Br80",
"formula_reduced": "Bi24Ru3Br20",
"formula_anonymous": "A3B20C24",
"energy": -738.14213094,
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"updated_at": "2021-11-28T01:34:37.091000Z",
"spacegroup": 33
},
{
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"nsites": 260,
"nelements": 4,
"elements": [
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"S",
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],
"chemical_system": "Ba-F-In-S",
"density": 4.500447797011929,
"density_atomic": 0.03998513210162641,
"volume": 6502.416931853138,
"volume_molar": 15.06095001685651,
"formula_full": "Ba72 In32 S84 F72",
"formula_reduced": "Ba18In8(S7F6)3",
"formula_anonymous": "A8B18C18D21",
"energy": -1405.9236205,
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"band_gap": 2.3067,
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"updated_at": "2021-11-28T01:34:42.554000Z",
"spacegroup": 138
},
{
"id": "mp-1200099",
"created_at": "2022-09-04T14:44:08.583255Z",
"structure_string": "Rb48 Zn24 Br96\n1.0\n-13.691085 0.000000 7.886810\n0.012701 0.000000 -15.810786\n0.000000 -29.672565 0.000000\nRb Zn Br\n48 24 96\ndirect\n0.451735 0.171210 0.247190 Rb\n0.451735 0.671210 0.752810 Rb\n0.976965 0.165575 0.914558 Rb\n0.976965 0.665575 0.085442 Rb\n0.024862 0.815418 0.253927 Rb\n0.024862 0.315418 0.746073 Rb\n0.965264 0.669316 0.419548 Rb\n0.965264 0.169316 0.580452 Rb\n0.469906 0.672510 0.087670 Rb\n0.469906 0.172510 0.912330 Rb\n0.317185 0.400017 0.873655 Rb\n0.317185 0.900017 0.126345 Rb\n0.468172 0.668562 0.422252 Rb\n0.468172 0.168562 0.577748 Rb\n0.949779 0.168767 0.245117 Rb\n0.949779 0.668767 0.754883 Rb\n0.551754 0.313266 0.412962 Rb\n0.551754 0.813266 0.587038 Rb\n0.816913 0.408106 0.209675 Rb\n0.816913 0.908106 0.790325 Rb\n0.192643 0.097667 0.042091 Rb\n0.192643 0.597667 0.957909 Rb\n0.842274 0.901208 0.456812 Rb\n0.842274 0.401208 0.543188 Rb\n0.034145 0.316148 0.078595 Rb\n0.034145 0.816148 0.921405 Rb\n0.328403 0.889869 0.457877 Rb\n0.328403 0.389869 0.542123 Rb\n0.522246 0.815862 0.253524 Rb\n0.522246 0.315862 0.746476 Rb\n0.314731 0.391130 0.208458 Rb\n0.314731 0.891130 0.791542 Rb\n0.166516 0.583178 0.290378 Rb\n0.166516 0.083178 0.709622 Rb\n0.042521 0.319773 0.413942 Rb\n0.042521 0.819773 0.586058 Rb\n0.547193 0.817475 0.920493 Rb\n0.547193 0.317475 0.079507 Rb\n0.669288 0.582480 0.626934 Rb\n0.669288 0.082480 0.373066 Rb\n0.669815 0.082250 0.042537 Rb\n0.669815 0.582250 0.957463 Rb\n0.654032 0.587817 0.292453 Rb\n0.654032 0.087817 0.707547 Rb\n0.170463 0.097942 0.374775 Rb\n0.170463 0.597942 0.625225 Rb\n0.829973 0.890654 0.124865 Rb\n0.829973 0.390654 0.875135 Rb\n0.334091 0.414977 0.008972 Zn\n0.334091 0.914977 0.991028 Zn\n0.839636 0.910976 0.993001 Zn\n0.839636 0.410976 0.006999 Zn\n0.660956 0.577409 0.156235 Zn\n0.660956 0.077409 0.843765 Zn\n0.156428 0.568245 0.158090 Zn\n0.156428 0.068245 0.841910 Zn\n0.667504 0.070999 0.175386 Zn\n0.667504 0.570999 0.824614 Zn\n0.169436 0.072011 0.176432 Zn\n0.169436 0.572011 0.823568 Zn\n0.828879 0.411965 0.342279 Zn\n0.828879 0.911965 0.657721 Zn\n0.335498 0.910425 0.324166 Zn\n0.335498 0.410425 0.675834 Zn\n0.843885 0.916983 0.323900 Zn\n0.843885 0.416983 0.676100 Zn\n0.328766 0.412785 0.343425 Zn\n0.328766 0.912785 0.656575 Zn\n0.165748 0.574110 0.491518 Zn\n0.165748 0.074110 0.508482 Zn\n0.667647 0.569522 0.492590 Zn\n0.667647 0.069522 0.507410 Zn\n0.173601 0.360801 0.974989 Br\n0.173601 0.860801 0.025011 Br\n0.394606 0.306489 0.986340 Br\n0.394606 0.806489 0.013660 Br\n0.440403 0.576252 0.975192 Br\n0.440403 0.076252 0.024808 Br\n0.319455 0.415703 0.089727 Br\n0.319455 0.915703 0.910273 Br\n0.829860 0.910880 0.911761 Br\n0.829860 0.410880 0.088239 Br\n0.678382 0.862401 0.025311 Br\n0.678382 0.362401 0.974689 Br\n0.954686 0.069168 0.026337 Br\n0.954686 0.569168 0.973663 Br\n0.884298 0.790397 0.016130 Br\n0.884298 0.290397 0.983870 Br\n0.565159 0.416547 0.191745 Br\n0.565159 0.916547 0.808255 Br\n0.641101 0.571086 0.075621 Br\n0.641101 0.071086 0.924379 Br\n0.605561 0.685241 0.186908 Br\n0.605561 0.185241 0.813092 Br\n0.829408 0.640761 0.179912 Br\n0.829408 0.140761 0.820088 Br\n0.319787 0.622476 0.187694 Br\n0.319787 0.122476 0.812306 Br\n0.101125 0.676232 0.188582 Br\n0.101125 0.176232 0.811418 Br\n0.048691 0.405437 0.189231 Br\n0.048691 0.905437 0.810769 Br\n0.151687 0.574126 0.077009 Br\n0.151687 0.074126 0.922991 Br\n0.822717 0.117732 0.137290 Br\n0.822717 0.617732 0.862710 Br\n0.614955 0.188365 0.158329 Br\n0.614955 0.688365 0.841671 Br\n0.690358 0.065260 0.255753 Br\n0.690358 0.565260 0.744247 Br\n0.548723 0.913332 0.141994 Br\n0.548723 0.413332 0.858006 Br\n0.332796 0.137663 0.142069 Br\n0.332796 0.637663 0.857931 Br\n0.069388 0.911587 0.141753 Br\n0.069388 0.411587 0.858247 Br\n0.104014 0.176416 0.155357 Br\n0.104014 0.676416 0.844643 Br\n0.189091 0.067911 0.256928 Br\n0.189091 0.567911 0.743072 Br\n0.940515 0.359676 0.314898 Br\n0.940515 0.859676 0.685102 Br\n0.878409 0.571317 0.307959 Br\n0.878409 0.071317 0.692041 Br\n0.665855 0.296760 0.313173 Br\n0.665855 0.796760 0.686827 Br\n0.820886 0.414019 0.423305 Br\n0.820886 0.914019 0.576695 Br\n0.440360 0.855796 0.360758 Br\n0.440360 0.355796 0.639242 Br\n0.165871 0.794394 0.341701 Br\n0.165871 0.294394 0.658299 Br\n0.381460 0.068223 0.358463 Br\n0.381460 0.568223 0.641537 Br\n0.364203 0.917872 0.243866 Br\n0.364203 0.417872 0.756134 Br\n0.673468 0.809811 0.344103 Br\n0.673468 0.309811 0.655897 Br\n0.868029 0.919691 0.243445 Br\n0.868029 0.419691 0.756555 Br\n0.946548 0.859878 0.359693 Br\n0.946548 0.359878 0.640307 Br\n0.896845 0.077156 0.358294 Br\n0.896845 0.577156 0.641706 Br\n0.654411 0.570335 0.411493 Br\n0.654411 0.070335 0.588507 Br\n0.623652 0.409522 0.524543 Br\n0.623652 0.909522 0.475457 Br\n0.555443 0.615515 0.527431 Br\n0.555443 0.115515 0.472569 Br\n0.834425 0.688533 0.513960 Br\n0.834425 0.188533 0.486040 Br\n0.155280 0.574303 0.410530 Br\n0.155280 0.074303 0.589470 Br\n0.110078 0.413742 0.525605 Br\n0.110078 0.913742 0.474395 Br\n0.059639 0.631785 0.522833 Br\n0.059639 0.131785 0.477167 Br\n0.333226 0.683118 0.516272 Br\n0.333226 0.183118 0.483728 Br\n0.313158 0.412341 0.424192 Br\n0.313158 0.912341 0.575808 Br\n0.165556 0.310573 0.311424 Br\n0.165556 0.810573 0.688576 Br\n0.431381 0.347985 0.317173 Br\n0.431381 0.847985 0.682827 Br\n0.398324 0.576671 0.310872 Br\n0.398324 0.076671 0.689128 Br\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.451111206818376,
"density_atomic": 0.026167599342721667,
"volume": 6420.153327772806,
"volume_molar": 23.013730381327527,
"formula_full": "Rb48 Zn24 Br96",
"formula_reduced": "Rb2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -527.5425646599999,
"energy_per_atom": -3.1401343134523807,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -476.27856466,
"band_gap": 3.7189,
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"is_magnetic": false,
"total_magnetization": 0.0006852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.118000Z",
"spacegroup": 7
},
{
"id": "mp-1206203",
"created_at": "2022-09-04T14:43:01.197399Z",
"structure_string": "Yb2 Se2 I2\n1.0\n10.609857 0.000000 0.000000\n-0.000000 14.156487 0.000000\n0.000000 0.000000 42.735190\nYb Se I\n2 2 2\ndirect\n0.500000 0.500000 0.114592 Yb\n0.500000 0.500000 0.885408 Yb\n0.500000 0.500000 0.670480 Se\n0.500000 0.500000 0.329520 Se\n0.500000 0.500000 0.049016 I\n0.500000 0.500000 0.950984 I\n",
"nsites": 6,
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"elements": [
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"Se",
"I"
],
"chemical_system": "I-Se-Yb",
"density": 0.19604607768119967,
"density_atomic": 0.0009347610037301024,
"volume": 6418.753003235473,
"volume_molar": 644.2439014859459,
"formula_full": "Yb2 Se2 I2",
"formula_reduced": "YbSeI",
"formula_anonymous": "ABC",
"energy": -10.00202404,
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"band_gap": 0.0575000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.802000Z",
"spacegroup": 47
},
{
"id": "mp-1196459",
"created_at": "2022-09-04T14:44:26.637629Z",
"structure_string": "Al16 Sb40 Se48 Br72\n1.0\n0.000000 9.779849 0.000000\n-0.085970 0.000000 23.982609\n27.104946 0.000000 -5.865254\nAl Sb Se Br\n16 40 48 72\ndirect\n0.773690 0.855261 0.313162 Al\n0.773690 0.644739 0.686838 Al\n0.226310 0.144739 0.686838 Al\n0.226310 0.355261 0.313162 Al\n0.740582 0.586169 0.435873 Al\n0.740582 0.913831 0.564127 Al\n0.259418 0.413831 0.564127 Al\n0.259418 0.086169 0.435873 Al\n0.737841 0.462371 0.193630 Al\n0.737841 0.037629 0.806370 Al\n0.262159 0.537629 0.806370 Al\n0.262159 0.962371 0.193630 Al\n0.230526 0.596371 0.042671 Al\n0.230526 0.903629 0.957329 Al\n0.769474 0.403629 0.957329 Al\n0.769474 0.096371 0.042671 Al\n0.291608 0.750000 0.500000 Sb\n0.708392 0.250000 0.500000 Sb\n0.047752 0.842938 0.435628 Sb\n0.047752 0.657062 0.564372 Sb\n0.952248 0.157062 0.564372 Sb\n0.952248 0.342938 0.435628 Sb\n0.425963 0.852831 0.412561 Sb\n0.425963 0.647169 0.587439 Sb\n0.574037 0.147169 0.587439 Sb\n0.574037 0.352831 0.412561 Sb\n0.234836 0.712687 0.346098 Sb\n0.234836 0.787313 0.653902 Sb\n0.765164 0.287313 0.653902 Sb\n0.765164 0.212687 0.346098 Sb\n0.084017 0.549354 0.300462 Sb\n0.084017 0.950646 0.699538 Sb\n0.915983 0.450646 0.699538 Sb\n0.915983 0.049354 0.300462 Sb\n0.469853 0.574532 0.300889 Sb\n0.469853 0.925468 0.699111 Sb\n0.530147 0.425468 0.699111 Sb\n0.530147 0.074532 0.300889 Sb\n0.241334 0.627271 0.201285 Sb\n0.241334 0.872729 0.798715 Sb\n0.758666 0.372729 0.798715 Sb\n0.758666 0.127271 0.201285 Sb\n0.796698 0.750000 0.000000 Sb\n0.203302 0.250000 0.000000 Sb\n0.548207 0.878438 0.040651 Sb\n0.548207 0.621562 0.959349 Sb\n0.451793 0.121562 0.959349 Sb\n0.451793 0.378438 0.040651 Sb\n0.922466 0.905437 0.066004 Sb\n0.922466 0.594563 0.933996 Sb\n0.077534 0.094563 0.933996 Sb\n0.077534 0.405437 0.066004 Sb\n0.722947 0.814260 0.148260 Sb\n0.722947 0.685740 0.851740 Sb\n0.277053 0.185740 0.851740 Sb\n0.277053 0.314260 0.148260 Sb\n0.269792 0.869989 0.494334 Se\n0.269792 0.630011 0.505666 Se\n0.730208 0.130011 0.505666 Se\n0.730208 0.369989 0.494334 Se\n0.075977 0.730481 0.434905 Se\n0.075977 0.769519 0.565095 Se\n0.924023 0.269519 0.565095 Se\n0.924023 0.230481 0.434905 Se\n0.458611 0.741099 0.401110 Se\n0.458611 0.758901 0.598890 Se\n0.541389 0.258901 0.598890 Se\n0.541389 0.241099 0.401110 Se\n0.201821 0.846482 0.358594 Se\n0.201821 0.653518 0.641406 Se\n0.798179 0.153518 0.641406 Se\n0.798179 0.346482 0.358594 Se\n0.265082 0.607305 0.369307 Se\n0.265082 0.892695 0.630693 Se\n0.734918 0.392695 0.630693 Se\n0.734918 0.107305 0.369307 Se\n0.437038 0.669384 0.267671 Se\n0.437038 0.830616 0.732329 Se\n0.562962 0.330616 0.732329 Se\n0.562962 0.169384 0.267671 Se\n0.031392 0.637844 0.262691 Se\n0.031392 0.862156 0.737309 Se\n0.968608 0.362156 0.737309 Se\n0.968608 0.137844 0.262691 Se\n0.292182 0.510631 0.243175 Se\n0.292182 0.989369 0.756825 Se\n0.707818 0.489369 0.756825 Se\n0.707818 0.010631 0.243175 Se\n0.770303 0.863962 0.983812 Se\n0.770303 0.636038 0.016188 Se\n0.229697 0.136038 0.016188 Se\n0.229697 0.363962 0.983812 Se\n0.575280 0.773766 0.063304 Se\n0.575280 0.726234 0.936696 Se\n0.424720 0.226234 0.936696 Se\n0.424720 0.273766 0.063304 Se\n0.950290 0.808607 0.097013 Se\n0.950290 0.691393 0.902987 Se\n0.049710 0.191393 0.902987 Se\n0.049710 0.308607 0.097013 Se\n0.691261 0.936443 0.113831 Se\n0.691261 0.563557 0.886169 Se\n0.308739 0.063557 0.886169 Se\n0.308739 0.436443 0.113831 Se\n0.199705 0.729716 0.190259 Br\n0.199705 0.770284 0.809741 Br\n0.800295 0.270284 0.809741 Br\n0.800295 0.229716 0.190259 Br\n0.752620 0.712262 0.161574 Br\n0.752620 0.787738 0.838426 Br\n0.247380 0.287738 0.838426 Br\n0.247380 0.212262 0.161574 Br\n0.843785 0.780559 0.350489 Br\n0.843785 0.719441 0.649511 Br\n0.156215 0.219441 0.649511 Br\n0.156215 0.280559 0.350489 Br\n0.548393 0.837895 0.287794 Br\n0.548393 0.662105 0.712206 Br\n0.451607 0.162105 0.712206 Br\n0.451607 0.337895 0.287794 Br\n0.914261 0.856274 0.245702 Br\n0.914261 0.643726 0.754298 Br\n0.085739 0.143726 0.754298 Br\n0.085739 0.356274 0.245702 Br\n0.795953 0.939070 0.371562 Br\n0.795953 0.560930 0.628438 Br\n0.204047 0.060930 0.628438 Br\n0.204047 0.439070 0.371562 Br\n0.683776 0.661553 0.501624 Br\n0.683776 0.838447 0.498376 Br\n0.316224 0.338447 0.498376 Br\n0.316224 0.161553 0.501624 Br\n0.778659 0.624069 0.365934 Br\n0.778659 0.875931 0.634066 Br\n0.221341 0.375931 0.634066 Br\n0.221341 0.124069 0.365934 Br\n0.562721 0.520916 0.420643 Br\n0.562721 0.979084 0.579357 Br\n0.437279 0.479084 0.579357 Br\n0.437279 0.020916 0.420643 Br\n0.942984 0.545036 0.454239 Br\n0.942984 0.954964 0.545761 Br\n0.057016 0.454964 0.545761 Br\n0.057016 0.045036 0.454239 Br\n0.721279 0.458974 0.275446 Br\n0.721279 0.041026 0.724554 Br\n0.278721 0.541026 0.724554 Br\n0.278721 0.958974 0.275446 Br\n0.617724 0.542045 0.181392 Br\n0.617724 0.957955 0.818608 Br\n0.382276 0.457955 0.818608 Br\n0.382276 0.042045 0.181392 Br\n0.664530 0.378252 0.141096 Br\n0.664530 0.121748 0.858904 Br\n0.335470 0.621748 0.858904 Br\n0.335470 0.878252 0.141096 Br\n0.970524 0.475031 0.177268 Br\n0.970524 0.024969 0.822732 Br\n0.029476 0.524969 0.822732 Br\n0.029476 0.975031 0.177268 Br\n0.164889 0.673484 0.007586 Br\n0.164889 0.826516 0.992414 Br\n0.835111 0.326516 0.992414 Br\n0.835111 0.173484 0.007586 Br\n0.431226 0.620628 0.087029 Br\n0.431226 0.879372 0.912971 Br\n0.568774 0.379372 0.912971 Br\n0.568774 0.120628 0.087029 Br\n0.055820 0.578022 0.093613 Br\n0.055820 0.921978 0.906387 Br\n0.944180 0.421978 0.906387 Br\n0.944180 0.078022 0.093613 Br\n0.269894 0.519196 0.978709 Br\n0.269894 0.980804 0.021291 Br\n0.730106 0.480804 0.021291 Br\n0.730106 0.019196 0.978709 Br\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Al",
"Sb",
"Se",
"Br"
],
"chemical_system": "Al-Br-Sb-Se",
"density": 3.880584647091189,
"density_atomic": 0.027705918612095204,
"volume": 6352.433300051854,
"volume_molar": 21.735936080354307,
"formula_full": "Al16 Sb40 Se48 Br72",
"formula_reduced": "Al2Sb5(Se2Br3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -689.0520045400001,
"energy_per_atom": -3.9150682076136367,
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"formation_energy": null,
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"energy_uncorrected": -627.94800454,
"band_gap": 1.81,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.061000Z",
"spacegroup": 13
},
{
"id": "mp-1206872",
"created_at": "2022-09-04T14:47:22.607097Z",
"structure_string": "Ho2 Se2 I2\n1.0\n10.560054 0.000000 0.000000\n0.000000 14.255980 0.000000\n0.000000 0.000000 42.052962\nHo Se I\n2 2 2\ndirect\n0.500000 0.500000 0.114557 Ho\n0.500000 0.500000 0.885443 Ho\n0.500000 0.500000 0.670395 Se\n0.500000 0.500000 0.329605 Se\n0.500000 0.500000 0.049182 I\n0.500000 0.500000 0.950818 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"Se",
"I"
],
"chemical_system": "Ho-I-Se",
"density": 0.19451491567637336,
"density_atomic": 0.0009477448719229258,
"volume": 6330.817689180747,
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"formula_full": "Ho2 Se2 I2",
"formula_reduced": "HoSeI",
"formula_anonymous": "ABC",
"energy": -13.01343259,
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"updated_at": "2021-11-28T01:38:03.337000Z",
"spacegroup": 47
}
]
}