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{
"id": "jvasp-110670",
"created_at": "2022-09-04T14:38:37.450779Z",
"updated_at": "2022-09-04T14:38:37.450806Z",
"structure_string": "Na3 Pr1 Cl6\n1.0\n6.573416 -0.000000 3.795163\n2.191139 6.197476 3.795163\n-0.000000 -0.000000 7.590327\nNa Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Pr\n0.746612 0.253389 0.253388 Cl\n0.253389 0.253389 0.746611 Cl\n0.253389 0.746612 0.746611 Cl\n0.253389 0.746612 0.253388 Cl\n0.746612 0.253389 0.746611 Cl\n0.746612 0.746612 0.253388 Cl\n",
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{
"id": "jvasp-110669",
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"structure_string": "K3 Cr1 F6\n1.0\n5.348888 -0.000000 3.088182\n1.782963 5.042980 3.088182\n-0.000000 -0.000000 6.176364\nK Cr F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.749999 K\n0.500000 0.500000 0.499999 K\n0.000000 0.000000 0.000000 Cr\n0.780579 0.219421 0.219421 F\n0.219421 0.780579 0.780578 F\n0.219421 0.780579 0.219421 F\n0.780579 0.219421 0.780578 F\n0.219421 0.219421 0.780578 F\n0.780579 0.780579 0.219421 F\n",
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{
"id": "jvasp-110668",
"created_at": "2022-09-04T14:38:37.530663Z",
"updated_at": "2022-09-04T14:38:37.530696Z",
"structure_string": "K2 Li1 Mo1 Br6\n1.0\n6.449971 -0.000000 3.723893\n2.149990 6.081091 3.723893\n-0.000000 -0.000000 7.447785\nK Li Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.753416 0.246584 0.246584 Br\n0.246584 0.246584 0.753417 Br\n0.246584 0.753416 0.753417 Br\n0.246584 0.753416 0.246584 Br\n0.753416 0.246584 0.753417 Br\n0.753416 0.753416 0.246583 Br\n",
"nsites": 10,
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"elements": [
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"Mo",
"Br"
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"density": 3.7545386200556914,
"density_atomic": 0.03423210491336461,
"volume": 292.12343282156405,
"volume_molar": 17.592084317458625,
"formula_full": "K2 Li1 Mo1 Br6",
"formula_reduced": "K2LiMoBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-110666",
"created_at": "2022-09-04T14:38:50.090125Z",
"updated_at": "2022-09-04T14:38:50.090135Z",
"structure_string": "Na2 In1 Cu1 Br6\n1.0\n6.506439 -0.000000 3.756495\n2.168813 6.134330 3.756495\n-0.000000 -0.000000 7.512989\nNa In Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.744333 0.255667 0.255666 Br\n0.255667 0.255667 0.744333 Br\n0.255667 0.744333 0.744333 Br\n0.255667 0.744333 0.255667 Br\n0.744333 0.255667 0.744333 Br\n0.744333 0.744333 0.255666 Br\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.03334853415503384,
"volume": 299.8632549638029,
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"formula_full": "Na2 In1 Cu1 Br6",
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{
"id": "jvasp-110665",
"created_at": "2022-09-04T14:38:37.204880Z",
"updated_at": "2022-09-04T14:38:37.204903Z",
"structure_string": "K3 In1 F6\n1.0\n5.567154 -0.000000 3.214198\n1.855718 5.248763 3.214198\n-0.000000 -0.000000 6.428395\nK In F\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 In\n0.770491 0.229508 0.229509 F\n0.229508 0.229508 0.770493 F\n0.229509 0.770491 0.770493 F\n0.229509 0.770491 0.229509 F\n0.770491 0.229508 0.770493 F\n0.770492 0.770491 0.229509 F\n",
"nsites": 10,
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"elements": [
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"volume": 187.84202133467943,
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"formula_full": "K3 In1 F6",
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{
"id": "jvasp-110664",
"created_at": "2022-09-04T14:38:46.508839Z",
"updated_at": "2022-09-04T14:38:46.508859Z",
"structure_string": "K3 Sb1 F6\n1.0\n5.708948 -0.000000 3.296063\n1.902983 5.382448 3.296063\n-0.000000 -0.000000 6.592126\nK Sb F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.765453 0.234548 0.234547 F\n0.234547 0.234548 0.765453 F\n0.234547 0.765453 0.765453 F\n0.234547 0.765453 0.234547 F\n0.765453 0.234548 0.765453 F\n0.765452 0.765453 0.234547 F\n",
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"elements": [
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"density": 2.89413060269962,
"density_atomic": 0.049367208472831645,
"volume": 202.56361073167264,
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"formula_full": "K3 Sb1 F6",
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{
"id": "jvasp-110663",
"created_at": "2022-09-04T14:38:37.129404Z",
"updated_at": "2022-09-04T14:38:37.129425Z",
"structure_string": "Li3 Sc1 Cl6\n1.0\n6.010099 -0.000000 3.469932\n2.003366 5.666376 3.469932\n-0.000000 -0.000000 6.939865\nLi Sc Cl\n3 1 6\ndirect\n0.750000 0.750001 0.749999 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Sc\n0.749580 0.250421 0.250420 Cl\n0.250421 0.250421 0.749579 Cl\n0.250421 0.749580 0.749578 Cl\n0.250421 0.749580 0.250419 Cl\n0.749580 0.250421 0.749579 Cl\n0.749580 0.749580 0.250419 Cl\n",
"nsites": 10,
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"elements": [
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"Sc",
"Cl"
],
"chemical_system": "Cl-Li-Sc",
"density": 1.9567324351316755,
"density_atomic": 0.04231184494459573,
"volume": 236.34043878479585,
"volume_molar": 14.232753896422038,
"formula_full": "Li3 Sc1 Cl6",
"formula_reduced": "Li3ScCl6",
"formula_anonymous": "AB3C6",
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"spacegroup": 225
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{
"id": "jvasp-110662",
"created_at": "2022-09-04T14:38:36.539043Z",
"updated_at": "2022-09-04T14:38:36.539071Z",
"structure_string": "K2 Li1 Nd1 Cl6\n1.0\n6.367488 -0.000000 3.676271\n2.122496 6.003325 3.676271\n-0.000000 -0.000000 7.352541\nK Li Nd Cl\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.740221 0.259779 0.259779 Cl\n0.259780 0.259779 0.740220 Cl\n0.259780 0.740220 0.740220 Cl\n0.259780 0.740220 0.259779 Cl\n0.740221 0.259779 0.740220 Cl\n0.740221 0.740220 0.259779 Cl\n",
"nsites": 10,
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"elements": [
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"density": 2.6119797724090033,
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"volume": 281.0589667671998,
"volume_molar": 16.925766597322394,
"formula_full": "K2 Li1 Nd1 Cl6",
"formula_reduced": "K2LiNdCl6",
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{
"id": "jvasp-110661",
"created_at": "2022-09-04T14:38:36.085566Z",
"updated_at": "2022-09-04T14:38:36.085598Z",
"structure_string": "K2 Li1 Sb1 Br6\n1.0\n6.679493 -0.000000 3.856407\n2.226498 6.297487 3.856407\n-0.000000 -0.000000 7.712815\nK Li Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.744066 0.255934 0.255934 Br\n0.255934 0.255934 0.744066 Br\n0.255934 0.744066 0.744066 Br\n0.255934 0.744066 0.255934 Br\n0.744066 0.255934 0.744066 Br\n0.744066 0.744066 0.255934 Br\n",
"nsites": 10,
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"density_atomic": 0.030823099399724864,
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"formula_full": "K2 Li1 Sb1 Br6",
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},
{
"id": "jvasp-110660",
"created_at": "2022-09-04T14:38:36.529598Z",
"updated_at": "2022-09-04T14:38:36.529632Z",
"structure_string": "K2 Na1 Nd1 Br6\n1.0\n6.941896 -0.000000 4.007905\n2.313965 6.544882 4.007905\n-0.000000 -0.000000 8.015811\nK Na Nd Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748127 0.251873 0.251874 Br\n0.251874 0.251873 0.748127 Br\n0.251874 0.748126 0.748127 Br\n0.251874 0.748126 0.251874 Br\n0.748127 0.251873 0.748127 Br\n0.748128 0.748126 0.251874 Br\n",
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"formula_full": "K2 Na1 Nd1 Br6",
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},
{
"id": "jvasp-11066",
"created_at": "2022-09-04T14:37:11.122458Z",
"updated_at": "2022-09-04T14:37:11.122484Z",
"structure_string": "Ba2 Pr1 Ru1 O6\n1.0\n5.261033 -0.000000 3.037459\n1.753678 4.960150 3.037459\n0.000000 0.000000 6.074918\nBa Pr Ru O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ru\n0.271291 0.728709 0.728709 O\n0.271291 0.728709 0.271291 O\n0.728709 0.271291 0.728709 O\n0.271291 0.271291 0.728709 O\n0.728709 0.271291 0.271292 O\n0.728709 0.728709 0.271292 O\n",
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"formula_full": "Ba2 Pr1 Ru1 O6",
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{
"id": "jvasp-110659",
"created_at": "2022-09-04T14:38:37.411558Z",
"updated_at": "2022-09-04T14:38:37.411578Z",
"structure_string": "K2 Rb1 Y1 Br6\n1.0\n7.259742 0.000000 4.191414\n2.419914 6.844550 4.191414\n-0.000000 -0.000000 8.382828\nK Rb Y Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.766431 0.233568 0.233568 Br\n0.233568 0.233568 0.766432 Br\n0.233568 0.766432 0.766432 Br\n0.233568 0.766432 0.233568 Br\n0.766431 0.233568 0.766431 Br\n0.766431 0.766432 0.233568 Br\n",
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}
]
}