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{
"id": "jvasp-85958",
"created_at": "2022-09-04T14:36:20.024914Z",
"updated_at": "2022-09-04T14:36:20.024943Z",
"structure_string": "Cu2 Bi4 O8\n1.0\n4.997565 0.000000 2.421270\n2.498783 6.249322 1.210633\n-0.225998 -0.000000 6.834654\nCu Bi O\n2 4 8\ndirect\n0.680076 -0.000000 0.000000 Cu\n0.180032 -0.000000 0.000000 Cu\n0.656222 0.500054 0.164250 Bi\n0.820472 0.835750 0.500054 Bi\n0.156277 0.164250 0.499946 Bi\n0.320526 0.499946 0.835750 Bi\n0.763786 0.091567 0.704285 O\n0.355323 0.908497 0.704273 O\n0.559639 0.908433 0.295715 O\n0.468071 0.295715 0.091567 O\n0.059597 0.295727 0.908496 O\n0.968093 0.091503 0.295727 O\n0.855354 0.704285 0.908433 O\n0.263820 0.704273 0.091503 O\n",
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{
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"structure_string": "Cu2 Bi4 Se8 O24\n1.0\n7.213546 0.000000 0.000000\n0.000000 7.680633 -2.921817\n0.000000 -0.013448 10.666387\nCu Bi Se O\n2 4 8 24\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.131006 0.260619 0.406866 Bi\n0.631006 0.239381 0.593134 Bi\n0.868995 0.739381 0.593134 Bi\n0.368994 0.760618 0.406866 Bi\n0.335451 0.884832 0.131041 Se\n0.829932 0.857813 0.307008 Se\n0.670068 0.357813 0.307008 Se\n0.164549 0.384832 0.131041 Se\n0.329932 0.642186 0.692992 Se\n0.835451 0.615167 0.868959 Se\n0.170068 0.142186 0.692992 Se\n0.664550 0.115167 0.868959 Se\n0.115654 0.935838 0.685946 O\n0.374505 0.323598 0.049500 O\n0.384346 0.435838 0.685946 O\n0.007700 0.197139 0.595474 O\n0.992301 0.802860 0.404526 O\n0.507700 0.302861 0.404526 O\n0.386934 0.684930 0.149511 O\n0.647114 0.918357 0.425249 O\n0.613066 0.315069 0.850488 O\n0.886935 0.815069 0.850488 O\n0.625495 0.676401 0.950500 O\n0.781461 0.520638 0.701651 O\n0.718539 0.020638 0.701651 O\n0.884346 0.064161 0.314054 O\n0.113066 0.184930 0.149512 O\n0.352887 0.081642 0.574750 O\n0.218539 0.479361 0.298349 O\n0.125495 0.823598 0.049499 O\n0.492300 0.697139 0.595474 O\n0.852887 0.418357 0.425250 O\n0.147114 0.581642 0.574750 O\n0.281461 0.979361 0.298349 O\n0.874506 0.176402 0.950500 O\n0.615654 0.564161 0.314053 O\n",
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],
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"density": 5.562495536145786,
"density_atomic": 0.0643322566927715,
"volume": 590.6834604213373,
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"formula_full": "Cu2 Bi4 Se8 O24",
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"formula_anonymous": "AB2C4D12",
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{
"id": "jvasp-100007",
"created_at": "2022-09-04T14:36:31.931843Z",
"updated_at": "2022-09-04T14:36:31.931871Z",
"structure_string": "Cu2 Br1 Cl1\n1.0\n3.550090 -0.006612 5.319555\n1.607137 3.165486 5.319555\n-0.010796 -0.006612 6.395365\nCu Br Cl\n2 1 1\ndirect\n0.245971 0.245972 0.245971 Cu\n0.754027 0.754031 0.754029 Cu\n0.000000 0.000000 0.000000 Br\n0.499999 0.500001 0.500000 Cl\n",
"nsites": 4,
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"elements": [
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"formula_full": "Cu2 Br1 Cl1",
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},
{
"id": "jvasp-8582",
"created_at": "2022-09-04T14:37:03.827490Z",
"updated_at": "2022-09-04T14:37:03.827515Z",
"structure_string": "Cu2 Br2\n1.0\n2.075312 -3.594545 0.000000\n2.075312 3.594545 0.000000\n0.000000 -0.000000 5.957572\nCu Br\n2 2\ndirect\n0.000000 0.000000 0.750000 Cu\n0.000000 0.000000 0.250000 Cu\n0.666666 0.333333 0.750000 Br\n0.333333 0.666666 0.250000 Br\n",
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"elements": [
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"volume": 88.88461948631331,
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"spacegroup": 194
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{
"id": "jvasp-5176",
"created_at": "2022-09-04T14:35:52.151133Z",
"updated_at": "2022-09-04T14:35:52.151158Z",
"structure_string": "Cu2 Br2\n1.0\n3.895575 0.000000 0.000000\n0.000000 3.895575 0.000000\n0.000000 0.000000 5.818320\nCu Br\n2 2\ndirect\n0.499999 0.499999 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.499999 0.000000 0.277828 Br\n0.000000 0.499999 0.722172 Br\n",
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{
"id": "jvasp-12060",
"created_at": "2022-09-04T14:37:06.899353Z",
"updated_at": "2022-09-04T14:37:06.899378Z",
"structure_string": "Cu2 Br2 O4\n1.0\n-0.000000 -0.000000 3.753260\n6.360810 0.143604 -0.000000\n-2.518748 5.842639 0.000000\nCu Br O\n2 2 4\ndirect\n0.500000 0.264690 0.264690 Cu\n0.000000 0.735309 0.735309 Cu\n0.750000 0.641191 0.358808 Br\n0.250000 0.358808 0.641191 Br\n0.214373 -0.002230 0.183142 O\n0.285628 0.816858 0.002230 O\n0.785628 0.183142 -0.002230 O\n0.714373 0.002230 0.816858 O\n",
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"volume": 140.84340426268366,
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"formula_full": "Cu2 Br2 O4",
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"spacegroup": 20
},
{
"id": "jvasp-36807",
"created_at": "2022-09-04T14:38:08.239103Z",
"updated_at": "2022-09-04T14:38:08.239124Z",
"structure_string": "Cu2 Br2 O4\n1.0\n-3.655872 0.110594 -0.003382\n0.194481 6.492100 -0.008295\n-0.067041 -2.206923 -6.105297\nCu Br O\n2 2 4\ndirect\n0.479682 0.102107 0.311849 Cu\n0.979315 0.740796 0.672723 Cu\n0.479154 0.591802 0.821881 Br\n-0.020160 0.251212 0.162843 Br\n0.179828 0.101644 0.554910 O\n0.779312 0.859048 0.312024 O\n0.278637 0.983869 0.672547 O\n0.680270 0.741271 0.429671 O\n",
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"formula_full": "Cu2 Br2 O4",
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{
"id": "jvasp-29511",
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"updated_at": "2022-09-04T14:37:06.457874Z",
"structure_string": "Cu2 C2 Cl2 O2\n1.0\n3.631120 0.000000 0.000000\n0.000000 4.916052 0.000000\n0.000000 0.000000 8.092151\nCu C Cl O\n2 2 2 2\ndirect\n0.500000 0.501451 0.148287 Cu\n0.000000 0.001451 0.851713 Cu\n0.000000 0.216680 0.669731 C\n0.500000 0.716680 0.330269 C\n0.000000 0.190722 0.120952 Cl\n0.500000 0.690722 0.879048 Cl\n0.000000 0.346546 0.551661 O\n0.500000 0.846546 0.448339 O\n",
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"formula_full": "Cu2 C2 Cl2 O2",
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{
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"updated_at": "2022-09-04T14:37:12.760779Z",
"structure_string": "Cu2 C2 S2 N2\n1.0\n1.904891 -3.299369 0.000000\n1.904891 3.299369 -0.000000\n0.000000 0.000000 11.016318\nCu C S N\n2 2 2 2\ndirect\n0.666667 0.333333 0.501673 Cu\n0.333333 0.666667 0.001673 Cu\n0.333333 0.666667 0.280135 C\n0.666667 0.333333 0.780135 C\n0.666667 0.333333 0.930793 S\n0.333333 0.666667 0.430793 S\n0.666667 0.333333 0.673599 N\n0.333333 0.666667 0.173598 N\n",
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},
{
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"created_at": "2022-09-04T14:38:29.351271Z",
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"structure_string": "Cu2 C2 S2 N2\n1.0\n3.783844 0.019096 10.583023\n1.850763 3.300381 10.583023\n0.032415 0.019096 11.239074\nCu C S N\n2 2 2 2\ndirect\n0.000838 0.000838 0.000838 Cu\n0.500837 0.500839 0.500837 Cu\n0.093603 0.093603 0.093603 C\n0.593602 0.593604 0.593603 C\n0.143791 0.143791 0.143791 S\n0.643790 0.643792 0.643790 S\n0.558107 0.558109 0.558108 N\n0.058108 0.058108 0.058108 N\n",
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{
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"created_at": "2022-09-04T14:36:06.289818Z",
"updated_at": "2022-09-04T14:36:06.289830Z",
"structure_string": "Cu2 C8 O8\n1.0\n5.203732 -0.053357 1.917569\n1.834331 6.458236 1.796508\n-0.112537 0.653110 6.918222\nCu C O\n2 8 8\ndirect\n0.749999 0.110533 0.889467 Cu\n0.249999 0.889467 0.110534 Cu\n0.370641 0.976554 0.647752 C\n0.099158 0.549934 0.072404 C\n0.129358 0.352248 0.023446 C\n0.599158 0.072404 0.549934 C\n0.900841 0.450066 0.927597 C\n0.400841 0.927597 0.450067 C\n0.629358 0.023446 0.352248 C\n0.870641 0.647752 0.976554 C\n0.702301 0.821591 0.947485 O\n0.202301 0.947485 0.821591 O\n0.776008 0.402300 0.836206 O\n0.223991 0.597701 0.163794 O\n0.723991 0.163794 0.597701 O\n0.797698 0.052515 0.178409 O\n0.297698 0.178409 0.052515 O\n0.276008 0.836206 0.402300 O\n",
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{
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"created_at": "2022-09-04T14:36:53.092150Z",
"updated_at": "2022-09-04T14:36:53.092170Z",
"structure_string": "Cu2 Cl2 O4\n1.0\n0.000000 0.000000 3.658752\n6.135534 0.141178 0.000000\n-2.349108 5.669779 -0.000000\nCu Cl O\n2 2 4\ndirect\n0.500000 0.271661 0.271661 Cu\n0.000000 0.728338 0.728339 Cu\n0.750000 0.635578 0.364422 Cl\n0.250000 0.364421 0.635579 Cl\n0.286891 0.810029 0.005259 O\n0.713108 0.005259 0.810030 O\n0.213109 -0.005259 0.189971 O\n0.786891 0.189970 -0.005259 O\n",
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]
}