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{
"id": "mp-759139",
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"structure_string": "Li8 V4 O8 F4\n1.0\n6.012931 0.000000 0.000000\n3.006112 5.218986 0.000000\n1.498545 2.585086 7.359192\nLi V O F\n8 4 8 4\ndirect\n0.814483 0.419057 0.864871 Li\n0.347328 0.880337 0.853013 Li\n0.839102 0.893359 0.856146 Li\n0.334796 0.420067 0.863768 Li\n0.650486 0.585021 0.144959 Li\n0.170230 0.088198 0.151147 Li\n0.651326 0.122858 0.140224 Li\n0.194051 0.583457 0.142794 Li\n0.495770 0.251133 0.491816 V\n0.999236 0.749115 0.501040 V\n0.496859 0.759590 0.494713 V\n0.006807 0.250650 0.493196 V\n0.501094 0.501933 0.997585 O\n0.660706 0.849706 0.645564 O\n0.169598 0.339740 0.644328 O\n0.833292 0.158255 0.354720 O\n0.337385 0.656196 0.353725 O\n0.829352 0.652293 0.355467 O\n0.166651 0.847835 0.646627 O\n0.333000 0.159340 0.342713 O\n0.998778 0.000778 0.999523 F\n0.501446 0.001416 0.997250 F\n0.668189 0.330304 0.664239 F\n0.000036 0.499327 0.000570 F\n",
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"formula_full": "Li8 V4 O8 F4",
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{
"id": "mp-1147776",
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"structure_string": "K3 V1 Se4\n1.0\n-3.740650 3.740650 5.747755\n3.740650 -3.740650 5.747755\n3.740650 3.740650 -5.747755\nK V Se\n3 1 4\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.000000 0.000000 0.000000 V\n0.291003 0.929028 0.000000 Se\n0.929028 0.291003 0.000000 Se\n0.708997 0.708997 0.638025 Se\n0.070972 0.070972 0.361975 Se\n",
"nsites": 8,
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"elements": [
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"V",
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"density": 2.498679876297605,
"density_atomic": 0.02486781331945722,
"volume": 321.70098340494593,
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"formula_full": "K3 V1 Se4",
"formula_reduced": "K3VSe4",
"formula_anonymous": "AB3C4",
"energy": -35.90777953,
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"updated_at": "2021-11-28T01:34:33.587000Z",
"spacegroup": 121
},
{
"id": "mp-7236",
"created_at": "2022-09-04T14:39:27.576899Z",
"structure_string": "Ho1\n1.0\n-1.991490 1.991490 1.991490\n1.991490 -1.991490 1.991490\n1.991490 1.991490 -1.991490\nHo\n1\ndirect\n0.000000 0.000000 0.000000 Ho\n",
"nsites": 1,
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"formula_full": "Ho1",
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"updated_at": "2021-11-28T01:34:25.655000Z",
"spacegroup": 229
},
{
"id": "mp-1097273",
"created_at": "2022-09-04T14:39:27.578603Z",
"structure_string": "Mg2 Zn1 Ir1\n1.0\n-5.268767 5.592930 7.919557\n5.268767 -5.592930 7.919557\n5.268767 5.592930 -7.919557\nMg Zn Ir\n2 1 1\ndirect\n0.000000 0.261691 0.261691 Mg\n0.000000 0.738309 0.738309 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ir\n",
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"volume": 933.4891131270102,
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"formula_full": "Mg2 Zn1 Ir1",
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},
{
"id": "mp-1021166",
"created_at": "2022-09-04T14:39:27.601377Z",
"structure_string": "Na2 Mg12 Si2\n1.0\n5.043741 0.000000 0.000000\n0.000000 6.375303 0.000000\n0.000000 0.000000 11.009891\nNa Mg Si\n2 12 2\ndirect\n0.500000 0.500000 0.170197 Na\n0.500000 0.000000 0.670197 Na\n0.000000 0.245445 0.082178 Mg\n0.000000 0.754555 0.082178 Mg\n0.000000 0.500000 0.832498 Mg\n0.500000 0.241933 0.914620 Mg\n0.500000 0.758067 0.914620 Mg\n0.500000 0.500000 0.665002 Mg\n0.000000 0.745445 0.582178 Mg\n0.000000 0.254555 0.582178 Mg\n0.000000 0.000000 0.332498 Mg\n0.500000 0.741933 0.414620 Mg\n0.500000 0.258067 0.414620 Mg\n0.500000 0.000000 0.165002 Mg\n0.000000 0.500000 0.338706 Si\n0.000000 0.000000 0.838706 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.8471399632550116,
"density_atomic": 0.04519426791029768,
"volume": 354.0271972489312,
"volume_molar": 13.325010091883428,
"formula_full": "Na2 Mg12 Si2",
"formula_reduced": "NaMg6Si",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:34:37.718000Z",
"spacegroup": 38
},
{
"id": "mp-17017",
"created_at": "2022-09-04T14:39:27.711130Z",
"structure_string": "Al36 Co12 Cu3\n1.0\n4.016126 7.618923 0.000000\n-4.016126 7.618923 0.000000\n0.000000 3.866277 11.757396\nAl Co Cu\n36 12 3\ndirect\n0.964623 0.393312 0.163200 Al\n0.393312 0.964623 0.163200 Al\n0.972820 0.397897 0.385667 Al\n0.397897 0.972820 0.385667 Al\n0.150108 0.591905 0.389171 Al\n0.591905 0.150108 0.389171 Al\n0.260196 0.722260 0.173260 Al\n0.722260 0.260196 0.173260 Al\n0.163013 0.576264 0.020990 Al\n0.576264 0.163013 0.020990 Al\n0.252602 0.747398 0.500000 Al\n0.747398 0.252602 0.500000 Al\n0.035377 0.606688 0.836800 Al\n0.606688 0.035377 0.836800 Al\n0.027180 0.602103 0.614333 Al\n0.520479 0.520479 0.331654 Al\n0.238627 0.238627 0.538306 Al\n0.056561 0.056561 0.324627 Al\n0.235615 0.235615 0.966780 Al\n0.479521 0.479521 0.668346 Al\n0.761373 0.761373 0.461694 Al\n0.943439 0.943439 0.675373 Al\n0.764385 0.764385 0.033220 Al\n0.075313 0.075313 0.912388 Al\n0.299590 0.299590 0.730687 Al\n0.924687 0.924687 0.087612 Al\n0.700410 0.700410 0.269313 Al\n0.668099 0.668099 0.780507 Al\n0.331901 0.331901 0.219493 Al\n0.423736 0.836987 0.979010 Al\n0.836987 0.423736 0.979010 Al\n0.277740 0.739804 0.826740 Al\n0.739804 0.277740 0.826740 Al\n0.408095 0.849892 0.610829 Al\n0.849892 0.408095 0.610829 Al\n0.602103 0.027180 0.614333 Al\n0.038812 0.597049 0.219350 Co\n0.597049 0.038812 0.219350 Co\n0.961188 0.402951 0.780650 Co\n0.402951 0.961188 0.780650 Co\n0.913219 0.913219 0.890013 Co\n0.907670 0.907670 0.496113 Co\n0.600828 0.600828 0.482706 Co\n0.396607 0.396607 0.869365 Co\n0.086781 0.086781 0.109987 Co\n0.092330 0.092330 0.503887 Co\n0.399172 0.399172 0.517294 Co\n0.603393 0.603393 0.130635 Co\n0.910173 0.910173 0.287263 Cu\n0.089827 0.089827 0.712737 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Al",
"Co",
"Cu"
],
"chemical_system": "Al-Co-Cu",
"density": 4.313762648159755,
"density_atomic": 0.07088071999870459,
"volume": 719.518650500899,
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"formula_full": "Al36 Co12 Cu3",
"formula_reduced": "Al12Co4Cu",
"formula_anonymous": "AB4C12",
"energy": -253.58838671,
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"updated_at": "2021-11-28T01:34:34.997000Z",
"spacegroup": 12
},
{
"id": "mp-1105500",
"created_at": "2022-09-04T14:39:27.712152Z",
"structure_string": "Ba4 Ge12\n1.0\n-3.962700 3.962700 6.466136\n3.962700 -3.962700 6.466136\n3.962700 3.962700 -6.466136\nBa Ge\n4 12\ndirect\n0.826205 0.826205 0.000000 Ba\n0.173795 0.173795 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.340019 0.000000 0.340019 Ge\n0.659981 0.000000 0.659981 Ge\n0.000000 0.659981 0.659981 Ge\n0.000000 0.340019 0.340019 Ge\n0.220400 0.220400 0.636744 Ge\n0.583656 0.583656 0.363256 Ge\n0.220400 0.583656 0.000000 Ge\n0.583656 0.220400 0.000000 Ge\n0.779600 0.779600 0.363256 Ge\n0.416344 0.416344 0.636744 Ge\n0.779600 0.416344 0.000000 Ge\n0.416344 0.779600 0.000000 Ge\n",
"nsites": 16,
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"elements": [
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"Ge"
],
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"density": 5.809681071584107,
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"volume": 406.15070915182173,
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"formula_full": "Ba4 Ge12",
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"energy": -68.19388168,
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"spacegroup": 139
},
{
"id": "mp-1023274",
"created_at": "2022-09-04T14:39:27.737764Z",
"structure_string": "Ca2 Mg12 Mn2\n1.0\n5.116230 0.000000 0.000000\n0.000000 6.534927 0.000000\n0.000000 0.000000 11.337584\nCa Mg Mn\n2 12 2\ndirect\n0.000000 0.500000 0.329321 Ca\n0.000000 0.000000 0.829321 Ca\n0.000000 0.261845 0.083467 Mg\n0.000000 0.738155 0.083467 Mg\n0.000000 0.000000 0.336069 Mg\n0.500000 0.758631 0.422539 Mg\n0.500000 0.241369 0.422539 Mg\n0.500000 0.000000 0.166280 Mg\n0.000000 0.761845 0.583467 Mg\n0.000000 0.238155 0.583467 Mg\n0.000000 0.500000 0.836069 Mg\n0.500000 0.258631 0.922539 Mg\n0.500000 0.741369 0.922539 Mg\n0.500000 0.500000 0.666280 Mg\n0.500000 0.500000 0.156317 Mn\n0.500000 0.000000 0.656317 Mn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.1101206807230493,
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"volume": 379.0629326674918,
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"formula_full": "Ca2 Mg12 Mn2",
"formula_reduced": "CaMg6Mn",
"formula_anonymous": "ABC6",
"energy": -39.43504962,
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},
{
"id": "mp-1233175",
"created_at": "2022-09-04T14:39:27.757826Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.874050 4.709575 -2.925155\n5.144169 4.975402 -2.927120\n-0.132921 -4.848069 -2.934428\nMg Fe O F\n1 8 14 2\ndirect\n0.130415 0.635637 0.768352 Mg\n0.754448 0.233709 0.497720 Fe\n0.498399 0.997210 0.972738 Fe\n0.256177 0.234531 0.518081 Fe\n0.729992 0.782176 0.464232 Fe\n0.518363 0.454989 0.015672 Fe\n0.962447 0.028395 0.985329 Fe\n0.264152 0.754346 0.459356 Fe\n0.994709 0.483432 0.054807 Fe\n0.984889 0.172583 0.355375 O\n0.911187 0.232780 0.852203 O\n0.584053 0.249947 0.150755 O\n0.329472 0.013409 0.629676 O\n0.525726 0.325147 0.663528 O\n0.764502 0.574130 0.162160 O\n0.710966 0.910388 0.810336 O\n0.246953 0.414900 0.869888 O\n0.487433 0.660305 0.324621 O\n0.650031 0.975866 0.306975 O\n0.173777 0.506678 0.398322 O\n0.383366 0.756134 0.812147 O\n0.088910 0.745326 0.133768 O\n0.992137 0.837993 0.639713 O\n0.865672 0.508661 0.673727 F\n0.256639 0.085402 0.135282 F\n",
"nsites": 25,
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"elements": [
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"F"
],
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"density": 4.28208302561698,
"density_atomic": 0.0879448431384565,
"volume": 284.2690839830267,
"volume_molar": 6.8476337498481925,
"formula_full": "Mg1 Fe8 O14 F2",
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"formula_anonymous": "AB2C8D14",
"energy": -183.3536679,
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"spacegroup": 1
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{
"id": "mp-780872",
"created_at": "2022-09-04T14:39:27.577327Z",
"structure_string": "Li8 Mn8 Si8 O32\n1.0\n10.283891 0.000000 0.000000\n0.000000 5.727886 0.000000\n0.000000 0.107962 10.329427\nLi Mn Si O\n8 8 8 32\ndirect\n0.159945 0.879458 0.852063 Li\n0.340055 0.879458 0.352063 Li\n0.627764 0.636238 0.604059 Li\n0.872236 0.636238 0.104059 Li\n0.127764 0.363762 0.895941 Li\n0.372236 0.363762 0.395941 Li\n0.659945 0.120542 0.647937 Li\n0.840055 0.120542 0.147937 Li\n0.873310 0.845273 0.519472 Mn\n0.626690 0.845273 0.019472 Mn\n0.409390 0.637851 0.776883 Mn\n0.090610 0.637851 0.276883 Mn\n0.909390 0.362149 0.723117 Mn\n0.590610 0.362149 0.223117 Mn\n0.373310 0.154727 0.980528 Mn\n0.126690 0.154727 0.480528 Mn\n0.892562 0.876023 0.829829 Si\n0.607438 0.876023 0.329829 Si\n0.147486 0.625464 0.584489 Si\n0.352514 0.625464 0.084489 Si\n0.647486 0.374536 0.915511 Si\n0.852514 0.374536 0.415511 Si\n0.392562 0.123977 0.670171 Si\n0.107438 0.123977 0.170171 Si\n0.800822 0.882306 0.961751 O\n0.489382 0.892555 0.669555 O\n0.699178 0.882306 0.461751 O\n0.010618 0.892555 0.169555 O\n0.803764 0.884316 0.694402 O\n0.050218 0.853064 0.580440 O\n0.696236 0.884316 0.194402 O\n0.449782 0.853064 0.080440 O\n0.246755 0.673418 0.700654 O\n0.981048 0.636582 0.836125 O\n0.253245 0.673418 0.200654 O\n0.518952 0.636582 0.336125 O\n0.566035 0.619659 0.882194 O\n0.292169 0.582125 0.939681 O\n0.933965 0.619659 0.382194 O\n0.207831 0.582125 0.439681 O\n0.792169 0.417875 0.560319 O\n0.066035 0.380341 0.617806 O\n0.707831 0.417875 0.060319 O\n0.433965 0.380341 0.117806 O\n0.481048 0.363418 0.663875 O\n0.746755 0.326582 0.799346 O\n0.018952 0.363418 0.163875 O\n0.753245 0.326582 0.299346 O\n0.550218 0.146936 0.919560 O\n0.303764 0.115684 0.805598 O\n0.949782 0.146936 0.419560 O\n0.196236 0.115684 0.305598 O\n0.989382 0.107445 0.830445 O\n0.300822 0.117694 0.538249 O\n0.510618 0.107445 0.330445 O\n0.199178 0.117694 0.038249 O\n",
"nsites": 56,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.3614369998892464,
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"volume": 608.4544355487427,
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"formula_full": "Li8 Mn8 Si8 O32",
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{
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"elements": [
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],
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{
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}