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{
"id": "jvasp-47731",
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"structure_string": "Li2 P2 W1 O8\n1.0\n2.460147 -4.261098 0.000000\n2.460147 4.261098 0.000000\n-0.000000 -0.000000 7.209092\nLi P W O\n2 2 1 8\ndirect\n0.666668 0.333334 0.297002 Li\n0.333334 0.666668 0.702998 Li\n0.666668 0.333334 0.752513 P\n0.333334 0.666668 0.247487 P\n0.000000 0.000000 0.000000 W\n0.953992 0.641652 0.833046 O\n0.666668 0.333334 0.547454 O\n0.687662 0.046010 0.833046 O\n0.358350 0.312339 0.833046 O\n0.641652 0.687662 0.166954 O\n0.312339 0.953992 0.166954 O\n0.333334 0.666668 0.452545 O\n0.046010 0.358349 0.166954 O\n",
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{
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"structure_string": "Th1 Al8 Cu4\n1.0\n6.738602 0.040093 -0.970042\n-5.054052 4.457233 -0.970042\n-0.015018 -0.040093 6.808048\nTh Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Th\n-0.000000 0.349769 0.349769 Al\n-0.000000 0.650231 0.650231 Al\n0.650230 0.000000 0.650231 Al\n0.349769 0.000000 0.349769 Al\n0.500000 0.279269 0.779269 Al\n0.499999 0.720730 0.220731 Al\n0.720730 0.499999 0.220731 Al\n0.279269 0.500000 0.779269 Al\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 -0.000000 -0.000000 Cu\n-0.000000 0.500000 0.000000 Cu\n",
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{
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"created_at": "2022-09-04T14:38:42.492501Z",
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"structure_string": "Ba2 Sr1 P2 O8\n1.0\n5.182405 -0.006301 5.635484\n2.193079 4.695504 5.635484\n-0.009911 -0.006301 7.656102\nBa Sr P O\n2 1 2 8\ndirect\n0.206747 0.206747 0.206747 Ba\n0.793252 0.793252 0.793252 Ba\n0.000000 0.000000 0.000000 Sr\n0.403578 0.403578 0.403578 P\n0.596421 0.596421 0.596421 P\n0.276295 0.734287 0.276294 O\n0.276295 0.276295 0.734287 O\n0.734287 0.276295 0.276294 O\n0.723705 0.265713 0.723705 O\n0.723705 0.723705 0.265712 O\n0.265713 0.723705 0.723705 O\n0.329850 0.329850 0.329850 O\n0.670149 0.670150 0.670149 O\n",
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"density_atomic": 0.06960128213579711,
"volume": 186.77816846298987,
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"formula_full": "Ba2 Sr1 P2 O8",
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{
"id": "jvasp-112036",
"created_at": "2022-09-04T14:38:43.706136Z",
"updated_at": "2022-09-04T14:38:43.706161Z",
"structure_string": "H3 C6 S2 N1 O1\n1.0\n3.727682 0.028704 0.030479\n0.354214 5.288701 1.636983\n0.051932 0.022215 7.520348\nH C S N O\n3 6 2 1 1\ndirect\n0.765834 0.820538 0.675195 H\n0.783062 0.823007 0.330852 H\n0.257066 0.216738 0.006301 H\n0.891626 0.668515 0.628708 C\n0.901689 0.668270 0.443225 C\n0.076983 0.450741 0.417065 C\n0.062949 0.449394 0.748792 C\n0.001259 0.512923 0.061462 C\n0.152137 0.366872 0.255414 C\n0.744261 0.781010 0.011365 S\n0.234532 0.241954 0.629830 S\n0.109478 0.383433 0.939227 N\n0.346193 0.167601 0.269451 O\n",
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{
"id": "jvasp-44400",
"created_at": "2022-09-04T14:38:34.811995Z",
"updated_at": "2022-09-04T14:38:34.812010Z",
"structure_string": "Li6 Fe1 O6\n1.0\n5.383323 0.026458 0.001366\n2.396537 4.818415 0.001361\n2.413640 1.504475 4.570757\nLi Fe O\n6 1 6\ndirect\n0.716938 0.493276 0.076088 Li\n0.923895 0.282629 0.506479 Li\n0.506744 0.923991 0.282773 Li\n0.493256 0.076009 0.717228 Li\n0.076105 0.717371 0.493522 Li\n0.283062 0.506724 0.923914 Li\n0.000000 0.000000 0.000000 Fe\n0.904360 0.651705 0.202465 O\n0.797183 0.095361 0.348258 O\n0.348050 0.797219 0.095826 O\n0.651949 0.202781 0.904175 O\n0.202816 0.904640 0.651743 O\n0.095640 0.348295 0.797536 O\n",
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{
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"created_at": "2022-09-04T14:38:37.165160Z",
"updated_at": "2022-09-04T14:38:37.165183Z",
"structure_string": "Yb1 Ga6 Fe6\n1.0\n6.442999 -0.006893 -1.073213\n-1.606038 4.325320 -4.623453\n-0.014276 0.006893 6.531755\nYb Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.322958 -0.000000 0.322959 Ga\n0.677041 -0.000000 0.677042 Ga\n0.659379 0.659380 0.000001 Ga\n0.340621 0.340621 0.000000 Ga\n0.177231 0.677231 0.500000 Ga\n0.822768 0.322769 0.500001 Ga\n0.753944 0.500000 0.253945 Fe\n0.246055 0.500000 0.746057 Fe\n-0.000000 -0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500001 Fe\n",
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"formula_full": "Yb1 Ga6 Fe6",
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{
"id": "jvasp-54927",
"created_at": "2022-09-04T14:38:34.546940Z",
"updated_at": "2022-09-04T14:38:34.546949Z",
"structure_string": "Pr3 Al4 Si6\n1.0\n2.112959 -3.659752 0.000000\n2.112959 3.659752 -0.000000\n-0.000000 0.000000 18.126949\nPr Al Si\n3 4 6\ndirect\n0.000000 0.000000 0.612298 Pr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.387702 Pr\n0.333333 0.666667 0.754675 Al\n0.666667 0.333333 0.861079 Al\n0.333333 0.666667 0.138921 Al\n0.666667 0.333333 0.245325 Al\n0.333333 0.666667 0.896382 Si\n0.666667 0.333333 0.496351 Si\n0.333333 0.666667 0.503649 Si\n0.333333 0.666667 0.280185 Si\n0.666667 0.333333 0.103618 Si\n0.666667 0.333333 0.719816 Si\n",
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"volume": 280.3479826908902,
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"formula_full": "Pr3 Al4 Si6",
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{
"id": "jvasp-34414",
"created_at": "2022-09-04T14:38:34.221146Z",
"updated_at": "2022-09-04T14:38:34.221171Z",
"structure_string": "Al1 Mo4 S8\n1.0\n6.010295 0.015965 3.443832\n2.003311 5.666626 3.443832\n0.022514 0.015965 6.926986\nAl Mo S\n1 4 8\ndirect\n0.004152 0.004152 0.004152 Al\n0.401789 0.401789 0.811240 Mo\n0.401798 0.401798 0.401798 Mo\n0.811239 0.401790 0.401789 Mo\n0.401789 0.811240 0.401789 Mo\n0.638126 0.638126 0.638126 S\n0.102229 0.638131 0.638131 S\n0.638131 0.102230 0.638131 S\n0.138447 0.601282 0.138447 S\n0.138441 0.138441 0.138441 S\n0.138447 0.138447 0.601282 S\n0.601281 0.138448 0.138447 S\n0.638131 0.638132 0.102229 S\n",
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{
"id": "jvasp-113116",
"created_at": "2022-09-04T14:38:47.194867Z",
"updated_at": "2022-09-04T14:38:47.194892Z",
"structure_string": "Ba1 Sr1 Nd1 Cu3 O7\n1.0\n3.813453 0.000000 0.000000\n0.000000 3.938505 0.000000\n-0.000000 0.000000 11.652193\nBa Sr Nd Cu O\n1 1 1 3 7\ndirect\n0.500000 0.499999 0.177785 Ba\n0.500000 0.499999 0.818964 Sr\n0.500000 0.499999 0.503615 Nd\n0.000000 0.000000 0.348755 Cu\n0.000000 0.000000 0.658241 Cu\n0.000000 0.000000 0.995775 Cu\n0.000000 0.000000 0.156321 O\n0.000000 0.000000 0.836458 O\n0.500000 0.000000 0.374445 O\n-0.000000 0.499999 0.371518 O\n0.500000 0.000000 0.633440 O\n-0.000000 0.499999 0.638373 O\n-0.000000 0.499999 0.986308 O\n",
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"volume": 175.00782552849338,
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"formula_full": "Ba1 Sr1 Nd1 Cu3 O7",
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{
"id": "jvasp-116881",
"created_at": "2022-09-04T14:38:47.036604Z",
"updated_at": "2022-09-04T14:38:47.036618Z",
"structure_string": "Mn4 Te1 O8\n1.0\n5.198359 -0.007701 -2.905552\n1.854055 5.209974 -2.796656\n-0.143747 0.065953 5.845903\nMn Te O\n4 1 8\ndirect\n0.499996 0.500006 0.499999 Mn\n0.499998 0.500006 0.000003 Mn\n-0.000001 -0.000004 -0.000004 Mn\n-0.000002 0.500005 0.000003 Mn\n0.500002 0.000001 0.000005 Te\n0.245657 0.305724 0.797133 O\n0.754346 0.694264 0.202864 O\n0.738635 0.307719 0.785107 O\n0.261364 0.692275 0.214887 O\n0.266653 0.739984 0.773404 O\n0.766877 0.740175 0.773554 O\n0.733347 0.260017 0.226594 O\n0.233120 0.259823 0.226444 O\n",
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{
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"created_at": "2022-09-04T14:38:43.429035Z",
"updated_at": "2022-09-04T14:38:43.429067Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.676745 -0.134560 0.013331\n-0.826828 4.368357 -1.484192\n0.474636 -0.098655 7.573698\nCd H C O\n1 4 4 4\ndirect\n0.250570 0.744028 0.726473 Cd\n0.996450 0.033788 0.252633 H\n0.541338 0.904068 0.165660 H\n-0.040358 0.583985 0.287270 H\n0.504551 0.454255 0.200268 H\n0.588301 0.160611 0.458452 C\n0.728243 0.104294 0.258910 C\n0.772761 0.383756 0.194004 C\n0.912758 0.327486 0.994475 C\n0.372830 0.934758 0.490514 O\n0.685645 0.430661 0.583111 O\n0.815493 0.057462 0.869783 O\n0.128205 0.553392 0.962456 O\n",
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{
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"created_at": "2022-09-04T14:38:43.013042Z",
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"structure_string": "H3 C6 S2 N1 O1\n1.0\n4.559346 0.050744 0.192501\n0.445855 4.708872 1.206999\n0.053595 0.067481 7.411773\nH C S N O\n3 6 2 1 1\ndirect\n0.653417 0.788034 0.732527 H\n0.652046 0.856392 0.368292 H\n0.748933 0.483466 0.090223 H\n0.794599 0.655441 0.658660 C\n0.793502 0.692808 0.462832 C\n0.003740 0.503881 0.403907 C\n0.001995 0.435022 0.747235 C\n0.140098 0.472707 0.223638 C\n0.104855 0.331996 0.935843 C\n0.197552 0.277678 0.587716 S\n0.374110 0.066384 0.984891 S\n0.976447 0.459229 0.075666 N\n0.414323 0.441426 0.218583 O\n",
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]
}