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{
"id": "jvasp-12602",
"created_at": "2022-09-04T14:37:27.187104Z",
"updated_at": "2022-09-04T14:37:27.187131Z",
"structure_string": "K4 H2 Br2 O2\n1.0\n0.000000 6.642707 0.013242\n4.242655 0.000000 0.000000\n0.000000 -2.618088 -8.022059\nK H Br O\n4 2 2 2\ndirect\n0.711180 0.750001 0.964843 K\n0.288820 0.250000 0.035157 K\n0.294988 0.250000 0.616769 K\n0.705012 0.750001 0.383231 K\n0.846224 0.250000 0.213393 H\n0.153776 0.750001 0.786608 H\n0.820019 0.250000 0.699397 Br\n0.179981 0.750001 0.300604 Br\n0.691245 0.250000 0.172843 O\n0.308756 0.750001 0.827157 O\n",
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{
"id": "jvasp-34427",
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"updated_at": "2022-09-04T14:37:26.995270Z",
"structure_string": "K2 Al2 Sb2 O7\n1.0\n2.850169 -4.936638 -0.000000\n2.850169 4.936638 0.000000\n-0.000000 -0.000000 8.028296\nK Al Sb O\n2 2 2 7\ndirect\n0.333333 0.666667 0.409165 K\n0.666667 0.333333 0.590835 K\n0.000000 0.000000 0.215752 Al\n0.000000 0.000000 0.784248 Al\n0.333333 0.666667 0.845148 Sb\n0.666667 0.333333 0.154852 Sb\n0.337579 0.168790 0.294294 O\n0.662421 0.831211 0.705706 O\n0.168790 0.337579 0.705706 O\n0.831211 0.168789 0.294294 O\n0.000000 0.000000 0.000000 O\n0.831211 0.662421 0.294294 O\n0.168789 0.831211 0.705706 O\n",
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{
"id": "jvasp-34187",
"created_at": "2022-09-04T14:37:08.961753Z",
"updated_at": "2022-09-04T14:37:08.961771Z",
"structure_string": "Nb10 C7\n1.0\n6.356194 -0.004245 -0.003001\n7.935796 13.744925 0.056028\n3.174318 3.675878 2.599239\nNb C\n10 7\ndirect\n0.017384 0.207909 0.956354 Nb\n0.991042 0.804619 0.996406 Nb\n0.508957 0.395381 0.003595 Nb\n0.986692 0.600000 0.026567 Nb\n0.482616 0.207909 0.004102 Nb\n0.991042 0.395381 0.019500 Nb\n0.482617 0.992091 0.043648 Nb\n0.513308 0.600000 0.973435 Nb\n0.508958 0.804619 0.980501 Nb\n0.017385 0.992090 0.995899 Nb\n0.750000 0.801364 0.496590 C\n0.750000 0.600000 0.500001 C\n0.250001 0.802362 0.494095 C\n0.750000 0.398635 0.503412 C\n0.250000 0.397637 0.505906 C\n0.250000 0.200540 0.498651 C\n0.250001 0.999460 0.501350 C\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.07525296856951222,
"volume": 225.90470945072238,
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"formula_full": "Nb10 C7",
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{
"id": "jvasp-52127",
"created_at": "2022-09-04T14:37:01.429477Z",
"updated_at": "2022-09-04T14:37:01.429505Z",
"structure_string": "Nb10 C7\n1.0\n6.356194 -0.004245 -0.003001\n7.935796 13.744925 0.056028\n3.174318 3.675878 2.599239\nNb C\n10 7\ndirect\n0.017384 0.207909 0.956354 Nb\n0.991042 0.804619 0.996406 Nb\n0.508957 0.395381 0.003595 Nb\n0.986692 0.600000 0.026567 Nb\n0.482616 0.207909 0.004102 Nb\n0.991042 0.395381 0.019500 Nb\n0.482617 0.992091 0.043648 Nb\n0.513308 0.600000 0.973435 Nb\n0.508958 0.804619 0.980501 Nb\n0.017385 0.992090 0.995899 Nb\n0.750000 0.801364 0.496590 C\n0.750000 0.600000 0.500001 C\n0.250001 0.802362 0.494095 C\n0.750000 0.398635 0.503412 C\n0.250000 0.397637 0.505906 C\n0.250000 0.200540 0.498651 C\n0.250001 0.999460 0.501350 C\n",
"nsites": 17,
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{
"id": "jvasp-36484",
"created_at": "2022-09-04T14:37:34.106865Z",
"updated_at": "2022-09-04T14:37:34.106882Z",
"structure_string": "Sr3 Sb2\n1.0\n6.090324 -0.000000 -0.000000\n0.000000 6.090324 -0.000000\n0.000000 -0.000000 6.090324\nSr Sb\n3 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.022133434632757434,
"volume": 225.90258055114552,
"volume_molar": 27.208342762524733,
"formula_full": "Sr3 Sb2",
"formula_reduced": "Sr3Sb2",
"formula_anonymous": "A2B3",
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},
{
"id": "jvasp-64111",
"created_at": "2022-09-04T14:36:02.336018Z",
"updated_at": "2022-09-04T14:36:02.336043Z",
"structure_string": "Ba4 Tc1 Cl1\n1.0\n-0.000000 4.833881 4.833881\n4.833881 0.000000 4.833881\n4.833881 4.833881 -0.000000\nBa Tc Cl\n4 1 1\ndirect\n0.122387 0.625871 0.625871 Ba\n0.625871 0.625871 0.625871 Ba\n0.625871 0.122387 0.625871 Ba\n0.625871 0.625871 0.122387 Ba\n0.000000 0.000000 0.000000 Tc\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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"elements": [
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"Tc",
"Cl"
],
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"density_atomic": 0.026560325335158157,
"volume": 225.90084738373827,
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"formula_full": "Ba4 Tc1 Cl1",
"formula_reduced": "Ba4TcCl",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-97802",
"created_at": "2022-09-04T14:35:50.081590Z",
"updated_at": "2022-09-04T14:35:50.081626Z",
"structure_string": "Y4 Pd4 Pb2\n1.0\n3.648443 0.000000 -0.000000\n0.000000 7.868507 0.000000\n-0.000000 0.000000 7.868507\nY Pd Pb\n4 4 2\ndirect\n0.500000 0.171952 0.671952 Y\n0.500000 0.328048 0.171952 Y\n0.500000 0.671952 0.828049 Y\n0.500000 0.828049 0.328048 Y\n0.000000 0.374742 0.874742 Pd\n0.000000 0.125258 0.374742 Pd\n0.000000 0.874742 0.625258 Pd\n0.000000 0.625258 0.125258 Pd\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Pb-Pd-Y",
"density": 8.789826950415101,
"density_atomic": 0.04426982073458518,
"volume": 225.88751962547795,
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"formula_full": "Y4 Pd4 Pb2",
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"spacegroup": 127
},
{
"id": "jvasp-117354",
"created_at": "2022-09-04T14:38:26.032703Z",
"updated_at": "2022-09-04T14:38:26.032731Z",
"structure_string": "Ho4 Mg2 Ti2 O12\n1.0\n5.602922 0.000000 0.000000\n-0.000000 4.362470 2.977802\n-0.000000 0.021931 9.256101\nHo Mg Ti O\n4 2 2 12\ndirect\n0.068554 0.729582 0.751818 Ho\n0.931446 0.270418 0.248182 Ho\n0.568553 0.270418 0.748182 Ho\n0.431446 0.729582 0.251818 Ho\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.688097 0.358125 0.443631 O\n0.311902 0.641875 0.556369 O\n0.702588 0.753385 0.062351 O\n0.297412 0.246614 0.937649 O\n0.202588 0.246614 0.437649 O\n0.543069 0.128249 0.255995 O\n0.043069 0.871751 0.244005 O\n0.956931 0.128248 0.755994 O\n0.811902 0.358124 0.943631 O\n0.456931 0.871751 0.744005 O\n0.797411 0.753385 0.562351 O\n0.188098 0.641875 0.056369 O\n",
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],
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"density": 7.322537484944496,
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"volume": 225.87707578735942,
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"formula_full": "Ho4 Mg2 Ti2 O12",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-39990",
"created_at": "2022-09-04T14:37:28.386246Z",
"updated_at": "2022-09-04T14:37:28.386266Z",
"structure_string": "Cu2 H12 Br2 N4\n1.0\n-2.430667 0.000024 5.176654\n6.827289 -0.000126 0.152849\n3.413528 6.324428 0.076399\nCu H Br N\n2 12 2 4\ndirect\n-0.000023 -0.000008 -0.000036 Cu\n0.499977 -0.000044 0.000035 Cu\n0.212996 0.825218 0.770508 H\n0.286999 0.404254 0.770503 H\n0.513614 0.860519 0.743481 H\n0.986401 0.396013 0.743481 H\n0.411963 0.092028 0.617617 H\n0.088027 0.290396 0.617571 H\n0.911974 0.709655 0.382381 H\n0.013620 0.604015 0.256503 H\n0.486405 0.139494 0.256532 H\n0.713001 0.595736 0.229485 H\n0.787004 0.174761 0.229504 H\n0.588036 0.907976 0.382428 H\n0.250008 0.365908 0.268183 Br\n0.750001 0.634082 0.731816 Br\n0.098166 0.302485 0.757174 N\n0.598171 0.059662 0.242832 N\n0.901830 0.697532 0.242793 N\n0.401825 0.940322 0.757198 N\n",
"nsites": 20,
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"formula_full": "Cu2 H12 Br2 N4",
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"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:36:03.061515Z",
"updated_at": "2022-09-04T14:36:03.061544Z",
"structure_string": "Ba4 Hf1 V1\n1.0\n-0.000000 4.833583 4.833583\n4.833583 0.000000 4.833583\n4.833583 4.833583 0.000000\nBa Hf V\n4 1 1\ndirect\n0.124668 0.625111 0.625111 Ba\n0.625111 0.625111 0.625111 Ba\n0.625111 0.124668 0.625111 Ba\n0.625111 0.625111 0.124668 Ba\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 V\n",
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"volume": 225.85907082621952,
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"formula_full": "Ba4 Hf1 V1",
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"formula_anonymous": "ABC4",
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{
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"created_at": "2022-09-04T14:36:34.413423Z",
"updated_at": "2022-09-04T14:36:34.413449Z",
"structure_string": "Na6 S2 O9\n1.0\n5.919895 0.000000 3.417852\n1.973298 5.581330 3.417852\n0.000000 0.000000 6.835706\nNa S O\n6 2 9\ndirect\n0.762911 0.762912 0.237088 Na\n0.237088 0.762912 0.762912 Na\n0.762911 0.237088 0.237088 Na\n0.237088 0.762912 0.237088 Na\n0.762911 0.237088 0.762912 Na\n0.237088 0.237088 0.762912 Na\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.750000 S\n0.000000 0.000000 0.000000 O\n0.661167 0.661167 0.661167 O\n0.016499 0.661167 0.661167 O\n0.983501 0.338833 0.338833 O\n0.338833 0.983501 0.338833 O\n0.338833 0.338833 0.338833 O\n0.661167 0.661167 0.016498 O\n0.661167 0.016499 0.661168 O\n0.338833 0.338833 0.983502 O\n",
"nsites": 17,
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{
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"created_at": "2022-09-04T14:36:49.238852Z",
"updated_at": "2022-09-04T14:36:49.238885Z",
"structure_string": "La2 Ga2 Sb4\n1.0\n11.766558 0.000605 0.000000\n-10.939180 4.334309 0.000000\n-0.000000 0.000000 4.427826\nLa Ga Sb\n2 2 4\ndirect\n0.862741 0.137261 0.250000 La\n0.137261 0.862740 0.750001 La\n0.154335 0.154335 -0.000000 Ga\n0.845666 0.845666 0.500000 Ga\n0.589779 0.410223 0.250000 Sb\n0.410222 0.589779 0.750001 Sb\n0.249795 0.750206 0.250000 Sb\n0.750206 0.249796 0.750001 Sb\n",
"nsites": 8,
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"volume": 225.84797967274082,
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"formula_full": "La2 Ga2 Sb4",
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"formula_anonymous": "ABC2",
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"spacegroup": 20
}
]
}