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{
"id": "mp-1210689",
"created_at": "2022-09-04T14:43:19.996938Z",
"structure_string": "Mg1 H6 Cl2\n1.0\n5.542126 6.183287 0.000000\n-5.542126 6.183287 0.000000\n0.000000 0.057059 3.774271\nMg H Cl\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.249705 0.249705 0.609708 H\n0.750295 0.750295 0.390292 H\n0.737029 0.245460 0.405012 H\n0.262971 0.754540 0.594988 H\n0.754540 0.262971 0.594988 H\n0.245460 0.737029 0.405012 H\n0.318141 0.318141 0.865351 Cl\n0.681859 0.681859 0.134649 Cl\n",
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{
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"structure_string": "Pr1 Ga2\n1.0\n2.150669 -3.725068 0.000000\n2.150669 3.725068 0.000000\n0.000000 0.000000 4.350824\nPr Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n",
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},
{
"id": "mp-27399",
"created_at": "2022-09-04T14:43:20.040897Z",
"structure_string": "Sb4 Br12\n1.0\n4.463073 0.000000 0.000000\n0.000000 12.336965 0.000000\n0.000000 0.000000 14.099441\nSb Br\n4 12\ndirect\n0.247503 0.541229 0.461348 Sb\n0.747503 0.958771 0.538652 Sb\n0.752497 0.041229 0.038652 Sb\n0.252497 0.458771 0.961348 Sb\n0.518366 0.386789 0.376869 Br\n0.018366 0.113211 0.623131 Br\n0.481634 0.886789 0.123131 Br\n0.981634 0.613211 0.876869 Br\n0.962222 0.474522 0.116837 Br\n0.462222 0.025478 0.883163 Br\n0.037778 0.974522 0.383163 Br\n0.537778 0.525478 0.616837 Br\n0.941005 0.307138 0.884415 Br\n0.441005 0.192862 0.115585 Br\n0.058995 0.807138 0.615585 Br\n0.558995 0.692862 0.384415 Br\n",
"nsites": 16,
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"elements": [
"Sb",
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"chemical_system": "Br-Sb",
"density": 3.09271238296949,
"density_atomic": 0.02060989432860483,
"volume": 776.3261540741295,
"volume_molar": 29.219658596899095,
"formula_full": "Sb4 Br12",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:10.459000Z",
"spacegroup": 19
},
{
"id": "mp-998712",
"created_at": "2022-09-04T14:43:20.063149Z",
"structure_string": "Tl1 Ge1 F3\n1.0\n4.720373 0.000000 0.000000\n-0.030609 4.731682 0.000000\n-0.324698 -1.000543 4.744551\nTl Ge F\n1 1 3\ndirect\n0.104629 0.033400 0.962179 Tl\n0.518156 0.498888 0.494567 Ge\n0.919565 0.533056 0.551512 F\n0.477935 0.537093 0.886558 F\n0.479715 0.907560 0.545182 F\n",
"nsites": 5,
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"elements": [
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"F"
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"density": 5.233987064051521,
"density_atomic": 0.04718272482021453,
"volume": 105.97098872631973,
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"formula_full": "Tl1 Ge1 F3",
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"spacegroup": 1
},
{
"id": "mp-1043067",
"created_at": "2022-09-04T14:43:19.891084Z",
"structure_string": "Co8 Cu6 O24\n1.0\n-2.914887 5.048713 4.122618\n-2.915516 -5.049215 4.122779\n5.832690 0.000302 4.124317\nCo Cu O\n8 6 24\ndirect\n0.250003 0.250000 0.249999 Co\n0.749997 0.749999 0.750000 Co\n0.250004 0.749999 0.750001 Co\n0.749996 0.250001 0.249999 Co\n0.250004 0.749999 0.249999 Co\n0.749996 0.250001 0.750002 Co\n0.749997 0.750000 0.249998 Co\n0.250004 0.250001 0.750001 Co\n0.499984 0.999944 0.500003 Cu\n0.000005 0.500012 0.499992 Cu\n0.500002 0.500036 0.000015 Cu\n0.000013 0.500058 0.999996 Cu\n0.499992 0.999985 0.000009 Cu\n0.000001 0.999964 0.499986 Cu\n0.814578 0.500046 0.318501 O\n0.314577 0.000032 0.818503 O\n0.685419 0.999954 0.181499 O\n0.185428 0.499968 0.681495 O\n0.185421 0.499964 0.318526 O\n0.685419 0.999996 0.818513 O\n0.181556 0.685383 0.999971 O\n0.681570 0.185408 0.499986 O\n0.999982 0.818511 0.314546 O\n0.500024 0.318514 0.814529 O\n0.499980 0.681493 0.814602 O\n0.999999 0.181499 0.314595 O\n0.181596 0.314583 0.999994 O\n0.681599 0.814578 0.499970 O\n0.500020 0.681481 0.185458 O\n0.999975 0.181496 0.685469 O\n0.314582 0.000035 0.181475 O\n0.814578 0.500004 0.681486 O\n0.318435 0.814608 0.500028 O\n0.818439 0.314601 0.000015 O\n0.000021 0.818499 0.685395 O\n0.500000 0.318509 0.185407 O\n0.318396 0.185427 0.500007 O\n0.818410 0.685412 0.000029 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Co-Cu-O",
"density": 5.638310015375993,
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"volume": 364.2286001133127,
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"formula_full": "Co8 Cu6 O24",
"formula_reduced": "Co4(CuO4)3",
"formula_anonymous": "A3B4C12",
"energy": -236.28156184,
"energy_per_atom": -6.2179358378947365,
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"spacegroup": 204
},
{
"id": "mp-1201106",
"created_at": "2022-09-04T14:43:19.892364Z",
"structure_string": "Nd2 H20 S6 N6 O22\n1.0\n8.028994 0.000000 0.000000\n-0.386312 9.255869 0.000000\n-0.863071 -4.354885 8.237761\nNd H S N O\n2 20 6 6 22\ndirect\n0.781348 0.616241 0.778929 Nd\n0.218652 0.383759 0.221071 Nd\n0.807132 0.563675 0.269562 H\n0.192868 0.436325 0.730438 H\n0.846770 0.767308 0.374518 H\n0.153230 0.232692 0.625482 H\n0.308944 0.895902 0.327064 H\n0.691056 0.104098 0.672936 H\n0.120082 0.964741 0.309498 H\n0.879918 0.035259 0.690502 H\n0.624889 0.208013 0.227422 H\n0.375111 0.791987 0.772578 H\n0.619963 0.090100 0.317886 H\n0.380037 0.909900 0.682114 H\n0.726858 0.970868 0.855088 H\n0.273142 0.029132 0.144912 H\n0.705297 0.964219 0.022376 H\n0.294703 0.035781 0.977624 H\n0.505029 0.660886 0.004638 H\n0.494971 0.339114 0.995362 H\n0.676610 0.670342 0.113050 H\n0.323390 0.329658 0.886950 H\n0.599462 0.679730 0.415727 S\n0.400538 0.320270 0.584273 S\n0.145232 0.718722 0.101136 S\n0.854768 0.281278 0.898864 S\n0.867315 0.235759 0.380044 S\n0.132685 0.764241 0.619956 S\n0.755333 0.672577 0.306182 N\n0.244667 0.327423 0.693818 N\n0.216642 0.905043 0.248208 N\n0.783358 0.094957 0.751792 N\n0.692027 0.131292 0.256335 N\n0.307973 0.868708 0.743665 N\n0.511440 0.818603 0.430424 O\n0.488560 0.181397 0.569576 O\n0.497140 0.481148 0.683663 O\n0.502860 0.518852 0.316337 O\n0.671100 0.698984 0.574865 O\n0.328900 0.301016 0.425135 O\n0.981644 0.744229 0.036521 O\n0.018356 0.255771 0.963479 O\n0.270103 0.670748 0.987755 O\n0.729897 0.329252 0.012245 O\n0.874190 0.392514 0.826456 O\n0.125810 0.607486 0.173544 O\n0.939261 0.124611 0.433552 O\n0.060739 0.875389 0.566448 O\n0.823083 0.388315 0.513084 O\n0.176917 0.611685 0.486916 O\n0.032593 0.726882 0.725196 O\n0.967407 0.273118 0.274804 O\n0.702911 0.897470 0.903678 O\n0.297089 0.102530 0.096322 O\n0.628342 0.669943 0.010827 O\n0.371658 0.330057 0.989173 O\n",
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"formula_full": "Nd2 H20 S6 N6 O22",
"formula_reduced": "NdH10S3N3O11",
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"spacegroup": 2
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{
"id": "mp-554272",
"created_at": "2022-09-04T14:43:19.929288Z",
"structure_string": "Cu24 Sb8 S24\n1.0\n10.269470 0.000000 0.000000\n0.000000 7.843571 0.000000\n0.000000 0.062265 13.404488\nCu Sb S\n24 8 24\ndirect\n0.402359 0.805019 0.080595 Cu\n0.104187 0.307104 0.170096 Cu\n0.960539 0.061360 0.864580 Cu\n0.097898 0.157472 0.701807 Cu\n0.539461 0.061360 0.364580 Cu\n0.039461 0.938640 0.135420 Cu\n0.097641 0.805019 0.580595 Cu\n0.529066 0.565501 0.899161 Cu\n0.604187 0.692896 0.329904 Cu\n0.460539 0.938640 0.635420 Cu\n0.902102 0.842528 0.298193 Cu\n0.398909 0.651221 0.547599 Cu\n0.029066 0.434499 0.600839 Cu\n0.601091 0.348779 0.452401 Cu\n0.597898 0.842528 0.798193 Cu\n0.470934 0.434499 0.100839 Cu\n0.898909 0.348779 0.952401 Cu\n0.902359 0.194981 0.419405 Cu\n0.970934 0.565501 0.399161 Cu\n0.597641 0.194981 0.919405 Cu\n0.395813 0.307104 0.670096 Cu\n0.402102 0.157472 0.201807 Cu\n0.895813 0.692896 0.829904 Cu\n0.101091 0.651221 0.047599 Cu\n0.245062 0.213438 0.444756 Sb\n0.252845 0.716989 0.304467 Sb\n0.745062 0.786562 0.055244 Sb\n0.747155 0.283011 0.695533 Sb\n0.254938 0.213438 0.944756 Sb\n0.752845 0.283011 0.195533 Sb\n0.247155 0.716989 0.804467 Sb\n0.754938 0.786562 0.555244 Sb\n0.245010 0.949218 0.673235 S\n0.433936 0.817861 0.411778 S\n0.069597 0.317302 0.840672 S\n0.749895 0.554426 0.926069 S\n0.750105 0.554426 0.426069 S\n0.430001 0.826237 0.912573 S\n0.566064 0.182139 0.588222 S\n0.066064 0.817861 0.911778 S\n0.569999 0.173763 0.087427 S\n0.933463 0.670544 0.664360 S\n0.930001 0.173763 0.587427 S\n0.433463 0.329456 0.835640 S\n0.566537 0.670544 0.164360 S\n0.569597 0.682698 0.659328 S\n0.933936 0.182139 0.088222 S\n0.069999 0.826237 0.412573 S\n0.745010 0.050782 0.826765 S\n0.250105 0.445574 0.073931 S\n0.249895 0.445574 0.573931 S\n0.754990 0.050782 0.326765 S\n0.430403 0.317302 0.340672 S\n0.066537 0.329456 0.335640 S\n0.254990 0.949218 0.173235 S\n0.930403 0.682698 0.159328 S\n",
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"volume": 1079.7223541718013,
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"formula_full": "Cu24 Sb8 S24",
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{
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"structure_string": "Nd2 Fe3 Co1 Si4\n1.0\n3.995483 0.000000 0.000000\n0.000000 3.995483 0.000000\n0.000000 0.000000 9.770320\nNd Fe Co Si\n2 3 1 4\ndirect\n0.500000 0.000000 0.749484 Nd\n0.000000 0.500000 0.250516 Nd\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.886607 Si\n0.500000 0.000000 0.388193 Si\n0.500000 0.000000 0.113393 Si\n0.000000 0.500000 0.611807 Si\n",
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{
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{
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{
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"formula_full": "Mn2 P8 O24",
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{
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"created_at": "2022-09-04T14:43:19.928033Z",
"structure_string": "Li1 Mg30 Al1 O32\n1.0\n8.487521 0.000000 0.000000\n0.000000 8.487521 0.000000\n0.000000 0.000000 8.498886\nLi Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.247950 0.253921 Mg\n0.000000 0.247950 0.746079 Mg\n0.000000 0.752050 0.253921 Mg\n0.000000 0.752050 0.746079 Mg\n0.500000 0.249760 0.251348 Mg\n0.500000 0.249760 0.748652 Mg\n0.500000 0.750240 0.251348 Mg\n0.500000 0.750240 0.748652 Mg\n0.247950 0.000000 0.253921 Mg\n0.247950 0.000000 0.746079 Mg\n0.249760 0.500000 0.251348 Mg\n0.249760 0.500000 0.748652 Mg\n0.752050 0.000000 0.253921 Mg\n0.752050 0.000000 0.746079 Mg\n0.750240 0.500000 0.251348 Mg\n0.750240 0.500000 0.748652 Mg\n0.250007 0.250007 0.000000 Mg\n0.247328 0.247328 0.500000 Mg\n0.250007 0.749993 0.000000 Mg\n0.247328 0.752672 0.500000 Mg\n0.749993 0.250007 0.000000 Mg\n0.752672 0.247328 0.500000 Mg\n0.749993 0.749993 0.000000 Mg\n0.752672 0.752672 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.237208 0.000000 0.000000 O\n0.253721 0.000000 0.500000 O\n0.248073 0.500000 0.000000 O\n0.250556 0.500000 0.500000 O\n0.762792 0.000000 0.000000 O\n0.746279 0.000000 0.500000 O\n0.751927 0.500000 0.000000 O\n0.749444 0.500000 0.500000 O\n0.249664 0.249664 0.249251 O\n0.249664 0.249664 0.750749 O\n0.249664 0.750336 0.249251 O\n0.249664 0.750336 0.750749 O\n0.750336 0.249664 0.249251 O\n0.750336 0.249664 0.750749 O\n0.750336 0.750336 0.249251 O\n0.750336 0.750336 0.750749 O\n0.000000 0.000000 0.226252 O\n0.000000 0.000000 0.773748 O\n0.000000 0.500000 0.246148 O\n0.000000 0.500000 0.753852 O\n0.500000 0.000000 0.246148 O\n0.500000 0.000000 0.753852 O\n0.500000 0.500000 0.248595 O\n0.500000 0.500000 0.751405 O\n0.000000 0.237208 0.000000 O\n0.000000 0.253721 0.500000 O\n0.000000 0.762792 0.000000 O\n0.000000 0.746279 0.500000 O\n0.500000 0.248073 0.000000 O\n0.500000 0.250556 0.500000 O\n0.500000 0.751927 0.000000 O\n0.500000 0.749444 0.500000 O\n",
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]
}