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{
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{
"id": "mp-1101952",
"created_at": "2022-09-04T14:39:29.019052Z",
"structure_string": "Hf4 Si4 Ni4\n1.0\n3.790045 0.000000 0.000000\n0.000000 6.427177 0.000000\n0.000000 0.000000 7.223274\nHf Si Ni\n4 4 4\ndirect\n0.250000 0.016888 0.314922 Hf\n0.250000 0.516888 0.185078 Hf\n0.750000 0.983112 0.685078 Hf\n0.750000 0.483112 0.814922 Hf\n0.250000 0.272150 0.614878 Si\n0.250000 0.772150 0.885122 Si\n0.750000 0.727850 0.385122 Si\n0.750000 0.227850 0.114878 Si\n0.250000 0.140029 0.938567 Ni\n0.250000 0.640029 0.561433 Ni\n0.750000 0.859971 0.061433 Ni\n0.750000 0.359971 0.438567 Ni\n",
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"formula_full": "Hf4 Si4 Ni4",
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"spacegroup": 62
},
{
"id": "mp-1184047",
"created_at": "2022-09-04T14:39:29.016360Z",
"structure_string": "Cs1 Np3\n1.0\n0.000000 3.494265 3.494265\n3.494265 0.000000 3.494265\n3.494265 3.494265 0.000000\nCs Np\n1 3\ndirect\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Np\n0.500001 0.500001 0.500001 Np\n0.250000 0.250000 0.250000 Np\n",
"nsites": 4,
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"density": 16.422731021990636,
"density_atomic": 0.0468772882979044,
"volume": 85.32916781747412,
"volume_molar": 12.846606488262278,
"formula_full": "Cs1 Np3",
"formula_reduced": "CsNp3",
"formula_anonymous": "AB3",
"energy": -32.06967355,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.459000Z",
"spacegroup": 225
},
{
"id": "mp-1183063",
"created_at": "2022-09-04T14:39:29.010994Z",
"structure_string": "Ac2 Cd1 Ge1\n1.0\n0.000000 3.980658 3.980658\n3.980658 0.000000 3.980658\n3.980658 3.980658 0.000000\nAc Cd Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.41182096739983,
"density_atomic": 0.03170774785180349,
"volume": 126.1521322389501,
"volume_molar": 18.992647437927285,
"formula_full": "Ac2 Cd1 Ge1",
"formula_reduced": "Ac2CdGe",
"formula_anonymous": "ABC2",
"energy": -15.37135124,
"energy_per_atom": -3.84283781,
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"energy_uncorrected": -15.37135124,
"band_gap": 0.0,
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"total_magnetization": 0.0059307,
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"updated_at": "2021-11-28T01:34:30.712000Z",
"spacegroup": 225
},
{
"id": "mp-1194695",
"created_at": "2022-09-04T14:39:29.010466Z",
"structure_string": "Hg4 Te8 Kr6 O8 F52\n1.0\n18.083879 0.000000 0.000000\n0.000000 9.207152 0.000000\n0.000000 5.351505 8.714249\nHg Te Kr O F\n4 8 6 8 52\ndirect\n0.609488 0.437030 0.522671 Hg\n0.890512 0.437030 0.022671 Hg\n0.390512 0.562970 0.477329 Hg\n0.109488 0.562970 0.977329 Hg\n0.549910 0.666843 0.136351 Te\n0.950090 0.666843 0.636351 Te\n0.450090 0.333157 0.863649 Te\n0.049910 0.333157 0.363649 Te\n0.752761 0.161255 0.765428 Te\n0.747239 0.161255 0.265428 Te\n0.247239 0.838745 0.234572 Te\n0.252761 0.838745 0.734572 Te\n0.500000 0.000000 0.500000 Kr\n0.000000 0.000000 0.000000 Kr\n0.687092 0.655797 0.763204 Kr\n0.812908 0.655797 0.263204 Kr\n0.312908 0.344203 0.236796 Kr\n0.187092 0.344203 0.736796 Kr\n0.531769 0.560602 0.348893 O\n0.968231 0.560602 0.848893 O\n0.468231 0.439398 0.651107 O\n0.031769 0.439398 0.151107 O\n0.678885 0.326463 0.710620 O\n0.821115 0.326463 0.210620 O\n0.321115 0.673537 0.289380 O\n0.178885 0.673537 0.789380 O\n0.557430 0.883267 0.111009 F\n0.942570 0.883267 0.611009 F\n0.442570 0.116733 0.888991 F\n0.057430 0.116733 0.388991 F\n0.544989 0.460564 0.139269 F\n0.955011 0.460564 0.639269 F\n0.455011 0.539436 0.860731 F\n0.044989 0.539436 0.360731 F\n0.565053 0.774484 0.923202 F\n0.934947 0.774484 0.423202 F\n0.434947 0.225516 0.076798 F\n0.065053 0.225516 0.576798 F\n0.653585 0.640498 0.157554 F\n0.846415 0.640498 0.657554 F\n0.346415 0.359502 0.842446 F\n0.153585 0.359502 0.342446 F\n0.448140 0.698973 0.094896 F\n0.051860 0.698973 0.594896 F\n0.551860 0.301027 0.905104 F\n0.948140 0.301027 0.405104 F\n0.829466 0.000585 0.826170 F\n0.670534 0.000585 0.326170 F\n0.170534 0.999415 0.173830 F\n0.329466 0.999415 0.673830 F\n0.811358 0.266270 0.846547 F\n0.688642 0.266270 0.346547 F\n0.188642 0.733730 0.153453 F\n0.311358 0.733730 0.653453 F\n0.712768 0.017797 0.961458 F\n0.787232 0.017797 0.461458 F\n0.287232 0.982203 0.038542 F\n0.212768 0.982203 0.538542 F\n0.803772 0.284772 0.576744 F\n0.696228 0.284772 0.076744 F\n0.196228 0.715228 0.423256 F\n0.303772 0.715228 0.923256 F\n0.701253 0.037525 0.694529 F\n0.798747 0.037525 0.194529 F\n0.298747 0.962475 0.305471 F\n0.201253 0.962475 0.805471 F\n0.535435 0.145239 0.572151 F\n0.964565 0.145239 0.072151 F\n0.464565 0.854761 0.427849 F\n0.035435 0.854761 0.927849 F\n0.763016 0.645599 0.900494 F\n0.736984 0.645599 0.400494 F\n0.236984 0.354401 0.099506 F\n0.263016 0.354401 0.599506 F\n0.610010 0.667819 0.625546 F\n0.889990 0.667819 0.125546 F\n0.389990 0.332181 0.374454 F\n0.110010 0.332181 0.874454 F\n",
"nsites": 78,
"nelements": 5,
"elements": [
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"Te",
"Kr",
"O",
"F"
],
"chemical_system": "F-Hg-Kr-O-Te",
"density": 3.9390858754239386,
"density_atomic": 0.05375857299752338,
"volume": 1450.9313705851791,
"volume_molar": 11.202196085594453,
"formula_full": "Hg4 Te8 Kr6 O8 F52",
"formula_reduced": "Hg2Te4Kr3(O2F13)2",
"formula_anonymous": "A2B3C4D4E26",
"energy": -299.15475203,
"energy_per_atom": -3.8353173337179487,
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"band_gap": 2.397,
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"updated_at": "2021-11-28T01:34:26.300000Z",
"spacegroup": 14
},
{
"id": "mp-765472",
"created_at": "2022-09-04T14:39:29.007677Z",
"structure_string": "K2 Ti12 O24\n1.0\n-5.143813 5.143813 4.474238\n5.143813 -5.143813 4.474238\n5.143813 5.143813 -4.474238\nK Ti O\n2 12 24\ndirect\n0.727091 0.727091 0.000000 K\n0.272909 0.272909 0.000000 K\n0.668199 0.150218 0.818416 Ti\n0.816605 0.999209 0.483521 Ti\n0.183395 0.000791 0.516479 Ti\n0.515687 0.333084 0.516479 Ti\n0.666916 0.183395 0.182604 Ti\n0.331801 0.849782 0.181584 Ti\n0.333084 0.816605 0.817396 Ti\n0.000791 0.484313 0.817396 Ti\n0.150218 0.331801 0.482019 Ti\n0.484313 0.666916 0.483521 Ti\n0.849782 0.668199 0.517981 Ti\n0.999209 0.515687 0.182604 Ti\n0.627986 0.989163 0.951122 O\n0.665533 0.960272 0.625806 O\n0.372967 0.999556 0.706121 O\n0.706565 0.333154 0.706121 O\n0.627033 0.000444 0.293879 O\n0.676864 0.627986 0.638823 O\n0.344245 0.295553 0.639797 O\n0.010837 0.961959 0.638823 O\n0.334467 0.039728 0.374194 O\n0.666846 0.372967 0.373411 O\n0.295553 0.655755 0.951308 O\n0.961959 0.323136 0.951122 O\n0.704447 0.344245 0.048692 O\n0.372014 0.010837 0.048878 O\n0.999556 0.293435 0.626589 O\n0.333154 0.627033 0.626589 O\n0.655755 0.704447 0.360203 O\n0.989163 0.038041 0.361177 O\n0.323136 0.372014 0.361177 O\n0.039728 0.665533 0.705261 O\n0.960272 0.334467 0.294739 O\n0.293435 0.666846 0.293879 O\n0.000444 0.706565 0.373411 O\n0.038041 0.676864 0.048878 O\n",
"nsites": 38,
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"elements": [
"K",
"Ti",
"O"
],
"chemical_system": "K-O-Ti",
"density": 3.63500576145939,
"density_atomic": 0.08024799306863283,
"volume": 473.5320915440235,
"volume_molar": 7.504412920145567,
"formula_full": "K2 Ti12 O24",
"formula_reduced": "KTi6O12",
"formula_anonymous": "AB6C12",
"energy": -344.58679937,
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"energy_uncorrected": -328.09879937000005,
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"updated_at": "2021-11-28T01:34:24.901000Z",
"spacegroup": 87
},
{
"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,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"Br"
],
"chemical_system": "Bi-Br-Ru",
"density": 6.885709133400088,
"density_atomic": 0.028176755592409827,
"volume": 6672.166331692315,
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