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{
"id": "mp-1225762",
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"structure_string": "Er6 Sc6 Si6\n1.0\n0.000263 0.000115 -6.124510\n-8.575977 0.291892 0.000379\n-4.540714 7.866989 0.000037\nEr Sc Si\n6 6 6\ndirect\n0.749976 0.266380 0.708032 Er\n0.749942 0.733731 0.974832 Er\n0.750033 0.999464 0.304996 Er\n0.250017 0.745813 0.253581 Er\n0.250017 0.254459 0.999367 Er\n0.249967 0.000164 0.752200 Er\n0.497836 0.310075 0.347435 Sc\n0.497595 0.689922 0.657415 Sc\n0.002334 0.689933 0.657490 Sc\n0.002217 0.309962 0.347497 Sc\n0.750005 0.631117 0.363266 Sc\n0.750017 0.368408 0.994831 Sc\n0.553526 0.000339 0.022732 Si\n0.946473 0.000339 0.022703 Si\n0.749936 0.999919 0.615555 Si\n0.250019 0.405368 0.582784 Si\n0.250078 0.594711 0.988327 Si\n0.250013 0.999898 0.406956 Si\n",
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{
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"nsites": 54,
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"formula_full": "Ba10 Y6 F38",
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"spacegroup": 2
},
{
"id": "mp-1105535",
"created_at": "2022-09-04T14:39:30.508344Z",
"structure_string": "Ba4 P14 Br2\n1.0\n6.962774 0.000000 0.000000\n0.000000 6.384208 0.000000\n0.000000 1.238847 11.990576\nBa P Br\n4 14 2\ndirect\n0.750000 0.288386 0.046378 Ba\n0.250000 0.711614 0.953622 Ba\n0.750000 0.067649 0.647660 Ba\n0.250000 0.932351 0.352340 Ba\n0.750000 0.494897 0.448120 P\n0.250000 0.505103 0.551880 P\n0.750000 0.830739 0.223575 P\n0.250000 0.169261 0.776425 P\n0.750000 0.831638 0.405421 P\n0.250000 0.168362 0.594579 P\n0.506554 0.625528 0.197730 P\n0.006554 0.374472 0.802270 P\n0.493446 0.374472 0.802270 P\n0.993446 0.625528 0.197730 P\n0.580823 0.359907 0.314073 P\n0.080823 0.640093 0.685927 P\n0.419177 0.640093 0.685927 P\n0.919177 0.359907 0.314073 P\n0.750000 0.844921 0.914494 Br\n0.250000 0.155079 0.085506 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Br-P",
"density": 3.560167637785876,
"density_atomic": 0.037523265179342805,
"volume": 533.0026559365185,
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"formula_full": "Ba4 P14 Br2",
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"updated_at": "2021-11-28T01:34:25.044000Z",
"spacegroup": 11
},
{
"id": "mp-1225564",
"created_at": "2022-09-04T14:39:30.729130Z",
"structure_string": "Er2 Fe2 Ni2\n1.0\n-2.444190 2.584617 3.656323\n2.444190 -2.584617 3.656323\n2.444190 2.584617 -3.656323\nEr Fe Ni\n2 2 2\ndirect\n0.128302 0.878302 0.250000 Er\n0.871698 0.121698 0.750000 Er\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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"density": 10.129321828869195,
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"formula_full": "Er2 Fe2 Ni2",
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{
"id": "mp-1074429",
"created_at": "2022-09-04T14:39:30.141834Z",
"structure_string": "Mg16 Si12\n1.0\n6.246878 0.000000 0.000000\n-1.713695 6.544546 0.000000\n-0.335489 -0.686124 13.187557\nMg Si\n16 12\ndirect\n0.790967 0.982176 0.004908 Mg\n0.715386 0.551583 0.878337 Mg\n0.978029 0.728490 0.434721 Mg\n0.184394 0.572562 0.252381 Mg\n0.086595 0.943069 0.821740 Mg\n0.119087 0.370040 0.920063 Mg\n0.526458 0.804638 0.404876 Mg\n0.320261 0.169214 0.374336 Mg\n0.270528 0.848783 0.622948 Mg\n0.409108 0.304355 0.704087 Mg\n0.896107 0.876017 0.224217 Mg\n0.845940 0.236426 0.369965 Mg\n0.954762 0.439558 0.686714 Mg\n0.721109 0.798351 0.669248 Mg\n0.501360 0.532230 0.083011 Mg\n0.447742 0.007795 0.169750 Mg\n0.630069 0.117009 0.549694 Si\n0.225284 0.466830 0.509096 Si\n0.448569 0.170776 0.934380 Si\n0.000282 0.684981 0.051706 Si\n0.360306 0.664803 0.792518 Si\n0.736696 0.146531 0.817035 Si\n0.660613 0.503730 0.278523 Si\n0.137384 0.213885 0.138906 Si\n0.619237 0.477770 0.523945 Si\n0.019854 0.100355 0.556160 Si\n0.347645 0.792802 0.965585 Si\n0.827176 0.352079 0.125276 Si\n",
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"elements": [
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"volume": 539.1466347160635,
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"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
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{
"id": "mp-1042338",
"created_at": "2022-09-04T14:39:30.174556Z",
"structure_string": "Zn2 Sb1 W1 O6\n1.0\n5.188113 0.000000 0.000000\n2.051118 5.289219 0.000000\n1.113283 0.577876 6.021666\nZn Sb W O\n2 1 1 6\ndirect\n0.566484 0.703960 0.964334 Zn\n0.278826 0.015675 0.445873 Zn\n0.479528 0.381978 0.559950 Sb\n0.995516 0.092671 0.946895 W\n0.233393 0.909707 0.171355 O\n0.879124 0.199967 0.637536 O\n0.722289 0.345375 0.089429 O\n0.841552 0.844979 0.983926 O\n0.273960 0.259186 0.835645 O\n0.402851 0.731446 0.690272 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "O-Sb-W-Zn",
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"formula_full": "Zn2 Sb1 W1 O6",
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{
"id": "mp-572625",
"created_at": "2022-09-04T14:39:30.221731Z",
"structure_string": "Cs6 Sr2 Cu4 C14 S14 N14\n1.0\n-5.496544 5.496544 10.126404\n5.496544 -5.496544 10.126404\n5.496544 5.496544 -10.126404\nCs Sr Cu C S N\n6 2 4 14 14 14\ndirect\n0.961699 0.437185 0.000000 Cs\n0.437185 0.961699 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.038301 0.038301 0.475486 Cs\n0.000000 0.500000 0.500000 Cs\n0.562815 0.562815 0.524514 Cs\n0.403980 0.403980 0.000000 Sr\n0.596020 0.596020 0.000000 Sr\n0.951456 0.951456 0.704791 Cu\n0.048544 0.753335 0.000000 Cu\n0.246665 0.246665 0.295209 Cu\n0.753335 0.048544 0.000000 Cu\n0.429870 0.039089 0.760633 C\n0.793364 0.793364 0.000000 C\n0.705958 0.705958 0.420072 C\n0.721544 0.960911 0.390781 C\n0.039089 0.429870 0.760633 C\n0.570130 0.330763 0.609219 C\n0.714114 0.294042 0.000000 C\n0.669237 0.278456 0.239367 C\n0.285886 0.285886 0.579928 C\n0.278456 0.669237 0.239367 C\n0.206636 0.206636 0.000000 C\n0.960911 0.721544 0.390781 C\n0.330763 0.570130 0.609219 C\n0.294042 0.714114 0.000000 C\n0.829118 0.077943 0.600703 S\n0.228414 0.477240 0.399297 S\n0.803483 0.803483 0.631040 S\n0.077943 0.829118 0.600703 S\n0.875443 0.875443 0.000000 S\n0.827557 0.196517 0.000000 S\n0.170882 0.771586 0.248825 S\n0.771586 0.170882 0.248825 S\n0.477240 0.228414 0.399297 S\n0.522760 0.922057 0.751175 S\n0.124557 0.124557 0.000000 S\n0.172443 0.172443 0.368960 S\n0.922057 0.522760 0.751175 S\n0.196517 0.827557 0.000000 S\n0.634670 0.366716 0.000000 N\n0.366716 0.634670 0.000000 N\n0.735008 0.735008 0.000000 N\n0.595589 0.356679 0.232594 N\n0.643321 0.875915 0.238910 N\n0.633284 0.633284 0.267954 N\n0.362995 0.124085 0.767406 N\n0.404411 0.637005 0.761090 N\n0.124085 0.362995 0.767406 N\n0.365330 0.365330 0.732046 N\n0.637005 0.404411 0.761090 N\n0.264992 0.264992 0.000000 N\n0.875915 0.643321 0.238910 N\n0.356679 0.595589 0.232594 N\n",
"nsites": 54,
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"elements": [
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"formula_full": "Cs6 Sr2 Cu4 C14 S14 N14",
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"energy": -356.14805148,
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"spacegroup": 121
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{
"id": "mp-772516",
"created_at": "2022-09-04T14:39:30.234296Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n5.121292 0.000000 0.000000\n0.000000 8.638736 0.000000\n0.000000 0.999258 15.426519\nLi Co P O\n8 8 8 32\ndirect\n0.757474 0.796765 0.001719 Li\n0.230555 0.376415 0.742324 Li\n0.730555 0.623585 0.757676 Li\n0.257474 0.203235 0.498281 Li\n0.742526 0.796765 0.501719 Li\n0.269445 0.376415 0.242324 Li\n0.769445 0.623585 0.257676 Li\n0.242526 0.203235 0.998281 Li\n0.703284 0.431098 0.917176 Co\n0.259039 0.909985 0.847498 Co\n0.759039 0.090015 0.652502 Co\n0.203284 0.568902 0.582824 Co\n0.796716 0.431098 0.417176 Co\n0.240961 0.909985 0.347498 Co\n0.740961 0.090015 0.152502 Co\n0.296716 0.568902 0.082824 Co\n0.207589 0.565684 0.891530 P\n0.750662 0.095072 0.867488 P\n0.250662 0.904928 0.632512 P\n0.707589 0.434316 0.608470 P\n0.292411 0.565684 0.391530 P\n0.749338 0.095072 0.367488 P\n0.249338 0.904928 0.132512 P\n0.792411 0.434316 0.108470 P\n0.250293 0.454363 0.974281 O\n0.615703 0.212824 0.925194 O\n0.101630 0.724619 0.913691 O\n0.011875 0.484557 0.831618 O\n0.478091 0.579596 0.846358 O\n0.048489 0.086732 0.888966 O\n0.624353 0.932802 0.889256 O\n0.701174 0.150177 0.771468 O\n0.201174 0.849823 0.728532 O\n0.124353 0.067198 0.610744 O\n0.548489 0.913268 0.611034 O\n0.978091 0.420404 0.653642 O\n0.511875 0.515443 0.668382 O\n0.601630 0.275381 0.586309 O\n0.115703 0.787176 0.574806 O\n0.750293 0.545637 0.525719 O\n0.249707 0.454363 0.474281 O\n0.884297 0.212824 0.425194 O\n0.398370 0.724619 0.413691 O\n0.488125 0.484557 0.331618 O\n0.021909 0.579596 0.346358 O\n0.451511 0.086732 0.388966 O\n0.875647 0.932802 0.389256 O\n0.798826 0.150177 0.271468 O\n0.298826 0.849823 0.228532 O\n0.375647 0.067198 0.110744 O\n0.951511 0.913268 0.111034 O\n0.521909 0.420404 0.153642 O\n0.988125 0.515443 0.168382 O\n0.898370 0.275381 0.086309 O\n0.384297 0.787176 0.074806 O\n0.749707 0.545637 0.025719 O\n",
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"formula_full": "Li8 Co8 P8 O32",
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{
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"structure_string": "Na4 Ni4 B4 O12\n1.0\n5.026552 0.002041 -0.067500\n0.003611 8.819080 0.000245\n-1.008086 -0.000236 5.508634\nNa Ni B O\n4 4 4 12\ndirect\n0.499874 0.164376 0.749668 Na\n0.999873 0.664379 0.749668 Na\n0.498914 0.834481 0.247343 Na\n0.998914 0.334478 0.247343 Na\n0.500270 0.498680 0.498507 Ni\n0.499449 0.498401 0.998290 Ni\n0.000267 0.998680 0.498507 Ni\n0.999450 0.998401 0.998290 Ni\n0.000121 0.330093 0.747962 B\n0.500125 0.830093 0.747964 B\n0.499603 0.166865 0.248680 B\n0.999606 0.666865 0.248682 B\n0.497497 0.672715 0.748350 O\n0.997499 0.172717 0.748349 O\n0.004631 0.824171 0.249855 O\n0.504633 0.324173 0.249854 O\n0.224622 0.406507 0.699328 O\n0.724631 0.906520 0.699356 O\n0.278624 0.909462 0.796790 O\n0.778619 0.409444 0.796814 O\n0.220246 0.586750 0.199399 O\n0.720241 0.086732 0.199423 O\n0.273835 0.091204 0.296011 O\n0.773845 0.591217 0.296040 O\n",
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"updated_at": "2021-11-28T01:34:31.873000Z",
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},
{
"id": "mp-1228295",
"created_at": "2022-09-04T14:39:30.371894Z",
"structure_string": "Al2 Si6 O16\n1.0\n7.316038 0.000000 0.000000\n-3.469772 6.894671 0.000000\n-1.888374 -3.396006 6.742487\nAl Si O\n2 6 16\ndirect\n0.232804 0.552441 0.780635 Al\n0.767196 0.447559 0.219365 Al\n0.618866 0.836264 0.657467 Si\n0.954900 0.168323 0.342885 Si\n0.381134 0.163736 0.342533 Si\n0.045100 0.831677 0.657115 Si\n0.458907 0.782545 0.231896 Si\n0.541093 0.217455 0.768104 Si\n0.089044 0.681889 0.748560 O\n0.350923 0.928561 0.258258 O\n0.910956 0.318111 0.251440 O\n0.649077 0.071439 0.741742 O\n0.482521 0.715355 0.413916 O\n0.051419 0.289006 0.582811 O\n0.517479 0.284645 0.586084 O\n0.948581 0.710994 0.417189 O\n0.869765 0.877977 0.721411 O\n0.130235 0.122023 0.278589 O\n0.302556 0.572876 0.018960 O\n0.697444 0.427124 0.981040 O\n0.479300 0.693259 0.750181 O\n0.714445 0.934847 0.251076 O\n0.520700 0.306741 0.249819 O\n0.285555 0.065153 0.748924 O\n",
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"chemical_system": "Al-O-Si",
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"formula_full": "Al2 Si6 O16",
"formula_reduced": "AlSi3O8",
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"updated_at": "2021-11-28T01:34:34.300000Z",
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},
{
"id": "mp-1831269",
"created_at": "2022-09-04T14:39:30.230775Z",
"structure_string": "Sb2 F10\n1.0\n5.202602 -0.058448 -1.890279\n-2.244020 5.024670 -0.713343\n0.048246 0.059499 7.932331\nSb F\n2 10\ndirect\n0.995022 0.999650 0.999366 Sb\n0.499728 0.000448 0.498448 Sb\n0.332986 0.083063 0.247921 F\n0.659751 0.917525 0.749834 F\n0.595613 0.751612 0.382097 F\n0.868822 0.217139 0.117195 F\n0.767508 0.702835 0.050181 F\n0.149222 0.727022 0.449391 F\n0.224769 0.297446 0.950565 F\n0.851499 0.272828 0.547121 F\n0.117044 0.780756 0.878801 F\n0.406283 0.251324 0.614959 F\n",
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"elements": [
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"chemical_system": "F-Sb",
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"formula_full": "Sb2 F10",
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"formula_anonymous": "AB5",
"energy": -58.26619227,
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"spacegroup": 2
},
{
"id": "mp-680308",
"created_at": "2022-09-04T14:39:28.529450Z",
"structure_string": "Re4 Se16 Cl24\n1.0\n10.817216 0.000000 0.000000\n0.000000 10.840820 0.000000\n0.000000 0.000000 11.252207\nRe Se Cl\n4 16 24\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.500000 0.500000 Re\n0.608112 0.477912 0.602046 Se\n0.391888 0.522088 0.397954 Se\n0.088407 0.572593 0.900432 Se\n0.391888 0.022088 0.102046 Se\n0.891888 0.977912 0.602046 Se\n0.911593 0.927407 0.400432 Se\n0.608112 0.977912 0.897954 Se\n0.911593 0.427407 0.099568 Se\n0.411593 0.572593 0.599568 Se\n0.108112 0.522088 0.102046 Se\n0.088407 0.072593 0.599568 Se\n0.891888 0.477912 0.897954 Se\n0.588407 0.427407 0.400432 Se\n0.411593 0.072593 0.900432 Se\n0.588407 0.927407 0.099568 Se\n0.108112 0.022088 0.397954 Se\n0.345237 0.153434 0.473610 Cl\n0.914171 0.616680 0.657914 Cl\n0.845237 0.846566 0.973610 Cl\n0.585829 0.116680 0.657914 Cl\n0.373020 0.897252 0.635569 Cl\n0.414171 0.383320 0.157914 Cl\n0.873020 0.102748 0.135569 Cl\n0.845237 0.346566 0.526390 Cl\n0.126980 0.397252 0.635569 Cl\n0.585829 0.616680 0.842086 Cl\n0.626980 0.602748 0.135569 Cl\n0.126980 0.897252 0.864431 Cl\n0.626980 0.102748 0.364431 Cl\n0.873020 0.602748 0.364431 Cl\n0.085829 0.383320 0.342086 Cl\n0.654763 0.846566 0.526390 Cl\n0.414171 0.883320 0.342086 Cl\n0.345237 0.653434 0.026390 Cl\n0.085829 0.883320 0.157914 Cl\n0.154763 0.153434 0.026390 Cl\n0.914171 0.116680 0.842086 Cl\n0.654763 0.346566 0.973610 Cl\n0.373020 0.397252 0.864431 Cl\n0.154763 0.653434 0.473610 Cl\n",
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],
"chemical_system": "Cl-Re-Se",
"density": 3.59796569823066,
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"volume": 1319.5180893714667,
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"formula_full": "Re4 Se16 Cl24",
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"formula_anonymous": "AB4C6",
"energy": -181.70601905,
"energy_per_atom": -4.129682251136364,
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}
]
}