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{
"id": "jvasp-117532",
"created_at": "2022-09-04T14:38:35.583552Z",
"updated_at": "2022-09-04T14:38:35.583576Z",
"structure_string": "Ba2 Br1 Cl3\n1.0\n5.310661 -0.000000 -0.000000\n-2.655330 4.599167 0.000000\n0.000000 0.000000 7.202771\nBa Br Cl\n2 1 3\ndirect\n0.666666 0.333333 0.234347 Ba\n0.333332 0.666667 0.765653 Ba\n0.000000 0.000000 0.500000 Br\n0.000000 0.000000 0.000000 Cl\n0.666666 0.333333 0.774861 Cl\n0.333332 0.666667 0.225139 Cl\n",
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{
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"structure_string": "Li8 Ni4 O12\n1.0\n4.867525 -0.001539 0.422151\n-2.489897 4.182489 0.422151\n0.000380 0.000669 9.493206\nLi Ni O\n8 4 12\ndirect\n0.837204 0.673506 0.500207 Li\n0.673505 0.837206 0.000207 Li\n0.499999 0.000000 0.500000 Li\n0.084051 0.915949 0.750000 Li\n0.915947 0.084052 0.250000 Li\n0.326494 0.162795 0.999794 Li\n-0.000000 0.500000 -0.000000 Li\n0.162794 0.326494 0.499793 Li\n0.582837 0.417162 0.250000 Ni\n0.249684 0.750315 0.250000 Ni\n0.750314 0.249685 0.750000 Ni\n0.417162 0.582838 0.750000 Ni\n0.402186 0.878561 0.862159 O\n0.233692 0.046110 0.363538 O\n0.597813 0.121440 0.137841 O\n0.477386 0.309440 0.637959 O\n0.878559 0.402187 0.362159 O\n0.690559 0.522614 0.862041 O\n0.046110 0.233693 0.863538 O\n0.953889 0.766308 0.136462 O\n0.309440 0.477387 0.137959 O\n0.121439 0.597814 0.637841 O\n0.522613 0.690560 0.362041 O\n0.766306 0.953891 0.636463 O\n",
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"formula_full": "Li8 Ni4 O12",
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{
"id": "jvasp-58472",
"created_at": "2022-09-04T14:38:34.745067Z",
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"structure_string": "Ca4 Cr2 N6\n1.0\n4.967248 0.000000 0.000000\n0.000000 6.417646 -1.473342\n-0.000000 -0.241153 6.580180\nCa Cr N\n4 2 6\ndirect\n0.750000 0.112142 0.887859 Ca\n0.750000 0.195793 0.395189 Ca\n0.250000 0.889784 0.110218 Ca\n0.750000 0.604812 0.804208 Ca\n0.750000 0.702471 0.297530 Cr\n0.250000 0.283870 0.716130 Cr\n0.750000 0.441200 0.186180 N\n0.250000 0.119959 0.880042 N\n0.750000 0.875515 0.124486 N\n0.250000 0.175424 0.449705 N\n0.250000 0.550295 0.824577 N\n0.750000 0.813821 0.558801 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.7809808688219233,
"density_atomic": 0.057692760091565515,
"volume": 207.99836896266572,
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"formula_full": "Ca4 Cr2 N6",
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{
"id": "jvasp-26119",
"created_at": "2022-09-04T14:38:35.209319Z",
"updated_at": "2022-09-04T14:38:35.209337Z",
"structure_string": "Mo12 Pd8 N4\n1.0\n6.864144 -0.000000 0.000000\n-0.000000 6.864144 -0.000000\n0.000000 -0.000000 6.864144\nMo Pd N\n12 8 4\ndirect\n0.797362 0.047363 0.125000 Mo\n0.375000 0.202637 0.547362 Mo\n0.952637 0.625000 0.702637 Mo\n0.625000 0.702637 0.952637 Mo\n0.452637 0.874999 0.297362 Mo\n0.297362 0.452637 0.874999 Mo\n0.702637 0.952637 0.625000 Mo\n0.125000 0.797362 0.047363 Mo\n0.874999 0.297362 0.452637 Mo\n0.547362 0.375000 0.202637 Mo\n0.047363 0.125000 0.797362 Mo\n0.202637 0.547362 0.375000 Mo\n0.560278 0.560278 0.560278 Pd\n0.810278 0.689721 0.310278 Pd\n0.689721 0.310278 0.810278 Pd\n0.310278 0.810278 0.689721 Pd\n0.060279 0.939721 0.439721 Pd\n0.439721 0.060279 0.939721 Pd\n0.189721 0.189721 0.189721 Pd\n0.939721 0.439721 0.060279 Pd\n0.625000 0.125000 0.375000 N\n0.874999 0.874999 0.874999 N\n0.125000 0.375000 0.625000 N\n0.375000 0.625000 0.125000 N\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Mo12 Pd8 N4",
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{
"id": "jvasp-113440",
"created_at": "2022-09-04T14:38:45.872464Z",
"updated_at": "2022-09-04T14:38:45.872480Z",
"structure_string": "Li2 B1 O3\n1.0\n4.104637 -2.366583 -0.068893\n4.104637 2.366583 -0.068893\n-0.172381 0.000000 2.787977\nLi B O\n2 1 3\ndirect\n0.827067 0.827067 0.908846 Li\n0.172934 0.172934 0.091158 Li\n0.500001 0.500001 0.500002 B\n0.642471 0.642471 0.341468 O\n1.000001 1.000001 0.500003 O\n0.357530 0.357530 0.658537 O\n",
"nsites": 6,
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"elements": [
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],
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"volume": 54.10840689009308,
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"formula_full": "Li2 B1 O3",
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"spacegroup": 12
},
{
"id": "jvasp-110155",
"created_at": "2022-09-04T14:38:36.951019Z",
"updated_at": "2022-09-04T14:38:36.951039Z",
"structure_string": "Tb1 Co2 Ni3\n1.0\n3.964836 0.000000 0.000000\n-0.000000 4.304811 2.372583\n-0.000000 0.001169 4.746082\nTb Co Ni\n1 2 3\ndirect\n0.000000 0.999981 0.000018 Tb\n0.500001 0.499984 0.500010 Co\n0.500001 0.499983 0.000021 Co\n0.500001 -0.000016 0.500015 Ni\n0.000000 0.340334 0.329774 Ni\n0.000000 0.659634 0.670259 Ni\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.284722244208865,
"density_atomic": 0.07407909303206316,
"volume": 80.99451214127393,
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"formula_full": "Tb1 Co2 Ni3",
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"energy_above_hull": 2.0072579,
"spacegroup": 65
},
{
"id": "jvasp-59172",
"created_at": "2022-09-04T14:38:36.355672Z",
"updated_at": "2022-09-04T14:38:36.355687Z",
"structure_string": "Rb12 Co4 O8\n1.0\n6.164626 0.000000 0.000000\n-0.000000 7.670757 0.000000\n0.000000 0.000000 12.274174\nRb Co O\n12 4 8\ndirect\n0.792003 0.750000 0.100089 Rb\n0.320796 0.999112 0.138250 Rb\n0.179204 0.500889 0.638249 Rb\n0.679204 0.499112 0.861750 Rb\n0.179204 0.999112 0.638249 Rb\n0.679204 0.000889 0.861750 Rb\n0.820797 0.000889 0.361750 Rb\n0.320796 0.500889 0.138250 Rb\n0.707998 0.750000 0.600088 Rb\n0.207998 0.250000 0.899911 Rb\n0.292003 0.250000 0.399911 Rb\n0.820797 0.499112 0.361750 Rb\n0.193601 0.750000 0.881611 Co\n0.693601 0.250000 0.618388 Co\n0.806400 0.250000 0.118388 Co\n0.306400 0.750000 0.381612 Co\n0.516618 0.750000 0.285425 O\n0.587448 0.250000 0.027523 O\n0.087448 0.750000 0.472477 O\n0.412552 0.750000 0.972477 O\n0.912553 0.250000 0.527523 O\n0.016617 0.250000 0.214575 O\n0.483383 0.250000 0.714575 O\n0.983383 0.750000 0.785425 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.974851394524926,
"density_atomic": 0.04134985656647556,
"volume": 580.413137864619,
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"formula_full": "Rb12 Co4 O8",
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},
{
"id": "jvasp-117459",
"created_at": "2022-09-04T14:38:45.216270Z",
"updated_at": "2022-09-04T14:38:45.216288Z",
"structure_string": "Ba2 B1 O3\n1.0\n-1.909948 2.333579 5.958813\n1.909948 -2.333579 5.958813\n1.909948 2.333579 -5.958813\nBa B O\n2 1 3\ndirect\n0.642222 0.642222 0.000000 Ba\n0.357777 0.357777 0.000000 Ba\n0.000000 0.000000 0.000000 B\n0.888422 0.888422 0.000000 O\n0.111577 0.111577 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 6,
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"volume": 106.23406482133088,
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"formula_full": "Ba2 B1 O3",
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"spacegroup": 71
},
{
"id": "jvasp-110134",
"created_at": "2022-09-04T14:38:36.347297Z",
"updated_at": "2022-09-04T14:38:36.347316Z",
"structure_string": "Y2 Ga3 Ni1\n1.0\n4.262288 0.000000 0.000000\n-2.131145 3.691250 0.000000\n-0.000000 -0.000000 7.506785\nY Ga Ni\n2 3 1\ndirect\n0.333334 0.666667 0.771948 Y\n0.333334 0.666667 0.234920 Y\n0.666667 0.333333 0.011741 Ga\n0.666667 0.333333 0.460065 Ga\n0.000000 0.000000 0.546955 Ga\n0.000000 0.000000 0.974374 Ni\n",
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"volume": 118.1055289123853,
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"formula_full": "Y2 Ga3 Ni1",
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"formula_anonymous": "AB2C3",
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"spacegroup": 156
},
{
"id": "jvasp-119184",
"created_at": "2022-09-04T14:38:36.324249Z",
"updated_at": "2022-09-04T14:38:36.324261Z",
"structure_string": "Hf8 Sc4 Ga12\n1.0\n3.889362 -0.000000 0.249950\n-0.015634 3.834811 0.243277\n-0.005665 -0.008071 30.473395\nHf Sc Ga\n8 4 12\ndirect\n0.732551 0.732550 0.534900 Hf\n0.066149 0.066148 0.867704 Hf\n0.981475 0.481475 0.037051 Hf\n0.314581 0.814580 0.370839 Hf\n0.647980 0.147980 0.704040 Hf\n0.935383 0.935382 0.129235 Hf\n0.267601 0.267601 0.464798 Hf\n0.601187 0.601186 0.797629 Hf\n0.518035 0.018034 0.963931 Sc\n0.399233 0.399233 0.201533 Sc\n0.850685 0.350685 0.298632 Sc\n0.184514 0.684512 0.630976 Sc\n0.222002 0.222001 0.555997 Ga\n0.472668 0.972667 0.054665 Ga\n0.805349 0.305349 0.389304 Ga\n0.139027 0.639026 0.721949 Ga\n0.444485 0.444484 0.111031 Ga\n0.777618 0.777617 0.444767 Ga\n0.111225 0.111225 0.777551 Ga\n0.361114 0.861112 0.277775 Ga\n0.694619 0.194619 0.610762 Ga\n0.028219 0.528218 0.943566 Ga\n0.888751 0.888750 0.222500 Ga\n0.555569 0.555568 0.888866 Ga\n",
"nsites": 24,
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"density": 8.930364300094649,
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},
{
"id": "jvasp-120565",
"created_at": "2022-09-04T14:38:45.964279Z",
"updated_at": "2022-09-04T14:38:45.964296Z",
"structure_string": "Rb8 Co4 O12\n1.0\n6.550448 -0.004739 -3.227654\n3.437276 7.376772 -1.295790\n-0.010071 0.047148 8.240704\nRb Co O\n8 4 12\ndirect\n0.816965 0.208997 0.531032 Rb\n0.816959 0.709001 0.031040 Rb\n0.505072 0.959003 0.281027 Rb\n0.505072 0.458996 0.781025 Rb\n0.494930 0.531029 0.208998 Rb\n0.494921 0.031036 0.709003 Rb\n0.183043 0.281028 0.959000 Rb\n0.183039 0.781027 0.458993 Rb\n0.927844 0.119995 0.119996 Co\n0.072159 0.369997 0.369997 Co\n0.927838 0.619996 0.619997 Co\n0.072162 0.869996 0.869996 Co\n0.119707 0.625282 0.864724 O\n0.679378 0.119963 0.119968 O\n0.679370 0.619963 0.619968 O\n0.320627 0.369975 0.369969 O\n0.320631 0.869973 0.869970 O\n0.880292 0.114724 0.875281 O\n0.880299 0.614725 0.375285 O\n0.880258 0.864724 0.625282 O\n0.880247 0.364725 0.125282 O\n0.119748 0.875282 0.114725 O\n0.119755 0.375286 0.614727 O\n0.119699 0.125282 0.364726 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.06030576674581084,
"volume": 397.9718905019505,
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"formula_full": "Rb8 Co4 O12",
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"spacegroup": 63
},
{
"id": "jvasp-21542",
"created_at": "2022-09-04T14:38:35.397447Z",
"updated_at": "2022-09-04T14:38:35.397474Z",
"structure_string": "Nd8 Si12 Rh4\n1.0\n4.142351 -7.174763 -0.000000\n4.142351 7.174763 0.000000\n0.000000 -0.000000 8.422604\nNd Si Rh\n8 12 4\ndirect\n-0.000016 0.499992 0.750000 Nd\n0.499992 -0.000016 0.250000 Nd\n0.499992 0.500008 0.250000 Nd\n0.000016 0.500008 0.250000 Nd\n0.500008 0.000016 0.750000 Nd\n0.500008 0.499992 0.750000 Nd\n0.000000 0.000000 0.750000 Nd\n0.000000 0.000000 0.250000 Nd\n0.166933 0.833067 -0.000010 Si\n0.166933 0.833067 0.500010 Si\n0.666132 0.833067 0.500010 Si\n0.666132 0.833067 -0.000010 Si\n0.166933 0.333867 -0.000010 Si\n0.833067 0.666132 0.000010 Si\n0.166933 0.333867 0.500010 Si\n0.333867 0.166933 0.000010 Si\n0.333867 0.166933 0.499990 Si\n0.833067 0.666132 0.499990 Si\n0.833067 0.166933 0.499990 Si\n0.833067 0.166933 0.000010 Si\n0.333333 0.666667 0.500000 Rh\n0.666667 0.333333 0.000000 Rh\n0.333333 0.666667 -0.000000 Rh\n0.666667 0.333333 0.499999 Rh\n",
"nsites": 24,
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],
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"density": 6.31047577775076,
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"volume": 500.646095596641,
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"formula_full": "Nd8 Si12 Rh4",
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"spacegroup": 191
}
]
}