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{
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{
"id": "jvasp-85938",
"created_at": "2022-09-04T14:35:58.625296Z",
"updated_at": "2022-09-04T14:35:58.625313Z",
"structure_string": "V2 S4 N6 Cl4\n1.0\n5.600634 0.021511 -0.902827\n-1.016200 6.780776 -0.656254\n0.069734 0.004218 7.714292\nV S N Cl\n2 4 6 4\ndirect\n0.763901 0.848326 0.021009 V\n0.236098 0.151675 0.978990 V\n0.742672 0.637171 0.357561 S\n0.812771 0.119155 0.664893 S\n0.257327 0.362829 0.642439 S\n0.187227 0.880846 0.335107 S\n0.986554 0.257095 0.571604 N\n0.068378 0.925629 0.145765 N\n0.013444 0.742906 0.428396 N\n0.658386 0.696671 0.167837 N\n0.341613 0.303330 0.832163 N\n0.931621 0.074372 0.854235 N\n0.377735 0.868811 0.827677 Cl\n0.183591 0.383796 0.190592 Cl\n0.622263 0.131190 0.172323 Cl\n0.816407 0.616204 0.809408 Cl\n",
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{
"id": "jvasp-8594",
"created_at": "2022-09-04T14:37:03.458782Z",
"updated_at": "2022-09-04T14:37:03.458804Z",
"structure_string": "K2 Sn1 Cl6\n1.0\n6.088527 -0.000000 3.515213\n2.029509 5.740318 3.515213\n-0.000000 -0.000000 7.030425\nK Sn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Sn\n0.247596 0.752404 0.752404 Cl\n0.247596 0.752404 0.247595 Cl\n0.752405 0.247596 0.752404 Cl\n0.752405 0.247596 0.247595 Cl\n0.752405 0.752404 0.247595 Cl\n0.247596 0.247596 0.752404 Cl\n",
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"formula_full": "K2 Sn1 Cl6",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-85940",
"created_at": "2022-09-04T14:36:05.609810Z",
"updated_at": "2022-09-04T14:36:05.609829Z",
"structure_string": "Na2 Pd1 Se2 O8\n1.0\n4.998917 0.005546 0.314742\n1.885590 5.449816 1.719791\n-0.032180 0.064554 7.215749\nNa Pd Se O\n2 1 2 8\ndirect\n0.798751 0.262293 0.808945 Na\n0.201250 0.737708 0.191055 Na\n0.500000 0.000000 0.500000 Pd\n0.120754 0.678752 0.719070 Se\n0.879246 0.321249 0.280929 Se\n0.262288 0.785862 0.500984 O\n0.793588 0.683557 0.654558 O\n0.292082 0.385578 0.823533 O\n0.206412 0.316443 0.345441 O\n0.103985 0.858146 0.856811 O\n0.896015 0.141855 0.143188 O\n0.737712 0.214139 0.499015 O\n0.707918 0.614423 0.176467 O\n",
"nsites": 13,
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"elements": [
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"density_atomic": 0.06631208399520633,
"volume": 196.04270016517296,
"volume_molar": 9.081513348962668,
"formula_full": "Na2 Pd1 Se2 O8",
"formula_reduced": "Na2Pd(SeO4)2",
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{
"id": "jvasp-85943",
"created_at": "2022-09-04T14:36:09.436683Z",
"updated_at": "2022-09-04T14:36:09.436707Z",
"structure_string": "Bi4 Pd2 O8\n1.0\n5.011659 -0.000029 2.428378\n2.505826 6.402537 1.214122\n-0.286082 -0.000073 6.975951\nBi Pd O\n4 2 8\ndirect\n0.653570 0.500003 0.160103 Bi\n0.813672 0.839897 0.499999 Bi\n0.153569 0.160103 0.500003 Bi\n0.313671 0.500000 0.839896 Bi\n0.671672 -0.000000 -0.000003 Pd\n0.171672 -0.000003 -0.000000 Pd\n0.553025 0.907282 0.302161 O\n0.960306 0.092721 0.302165 O\n0.053025 0.302163 0.907281 O\n0.762469 0.092721 0.697838 O\n0.355190 0.907279 0.697835 O\n0.855190 0.697837 0.907278 O\n0.460306 0.302165 0.092720 O\n0.262470 0.697838 0.092721 O\n",
"nsites": 14,
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"volume": 228.2881139811224,
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"formula_full": "Bi4 Pd2 O8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-85945",
"created_at": "2022-09-04T14:36:17.683225Z",
"updated_at": "2022-09-04T14:36:17.683240Z",
"structure_string": "Na2 Si4 Cu2 O11\n1.0\n5.183364 -0.010439 -0.685863\n-1.265918 6.180063 -0.751710\n-0.025301 -0.055258 8.353931\nNa Si Cu O\n2 4 2 11\ndirect\n0.872860 0.352861 0.193295 Na\n0.127139 0.647138 0.806705 Na\n0.408590 0.654635 0.187102 Si\n0.009537 0.134169 0.679824 Si\n0.591409 0.345364 0.812898 Si\n0.299759 0.110587 0.070616 Si\n0.990462 0.865829 0.320176 Cu\n0.700240 0.889412 0.929384 Cu\n0.768318 0.269246 0.672445 O\n0.726921 0.588699 0.896817 O\n0.231681 0.730754 0.327554 O\n0.001230 0.024801 0.183758 O\n0.715700 0.674787 0.279846 O\n0.402365 0.824840 0.053049 O\n0.597634 0.175158 0.946952 O\n0.000000 0.000000 0.500000 O\n0.284299 0.325213 0.720153 O\n-0.001230 0.975197 0.816242 O\n0.273078 0.411300 0.103184 O\n",
"nsites": 19,
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"volume": 267.124661061169,
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"formula_full": "Na2 Si4 Cu2 O11",
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{
"id": "jvasp-85948",
"created_at": "2022-09-04T14:35:42.888342Z",
"updated_at": "2022-09-04T14:35:42.888365Z",
"structure_string": "C6 F12\n1.0\n5.601302 -0.051290 -1.809976\n-0.637116 6.131325 -0.284253\n0.099193 -0.030634 6.388834\nC F\n6 12\ndirect\n0.551758 0.826820 0.771451 C\n0.448240 0.173181 0.228548 C\n0.343696 0.740844 0.629173 C\n0.656303 0.259157 0.370826 C\n0.248998 0.290056 0.099917 C\n0.751000 0.709945 0.900082 C\n0.275070 0.529446 0.578241 F\n0.182067 0.862951 0.522585 F\n0.598467 0.047385 0.807255 F\n0.049000 0.247211 0.165126 F\n0.185039 0.223269 0.882452 F\n0.814960 0.776732 0.117547 F\n0.950999 0.752790 0.834874 F\n0.817931 0.137050 0.477414 F\n0.724929 0.470555 0.421758 F\n0.691992 0.490441 0.876781 F\n0.308006 0.509561 0.123218 F\n0.401532 0.952617 0.192744 F\n",
"nsites": 18,
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"elements": [
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"volume": 220.22367285080708,
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"formula_full": "C6 F12",
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{
"id": "jvasp-85949",
"created_at": "2022-09-04T14:35:45.612105Z",
"updated_at": "2022-09-04T14:35:45.612123Z",
"structure_string": "Li4 Te2 O6\n1.0\n5.121525 0.000000 0.446523\n2.560762 4.771875 0.223262\n-0.093330 0.000000 13.603154\nLi Te O\n4 2 6\ndirect\n0.639294 0.314499 0.067891 Li\n0.953793 0.685500 0.067891 Li\n0.046207 0.314499 0.932109 Li\n0.360705 0.685500 0.932109 Li\n0.269415 0.000000 0.161175 Te\n0.730585 0.000000 0.838825 Te\n0.367823 0.000000 0.863877 O\n0.632176 0.000000 0.136123 O\n0.028076 0.299809 0.080522 O\n0.672114 0.299809 0.919477 O\n0.327885 0.700190 0.080522 O\n0.971923 0.700190 0.919477 O\n",
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"volume": 332.6501132461215,
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"formula_full": "Li4 Te2 O6",
"formula_reduced": "Li2TeO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 12
},
{
"id": "jvasp-8595",
"created_at": "2022-09-04T14:36:37.856975Z",
"updated_at": "2022-09-04T14:36:37.857001Z",
"structure_string": "K2 Te1 Br6\n1.0\n6.532632 0.000000 3.771618\n2.177544 6.159025 3.771618\n-0.000000 -0.000000 7.543234\nK Te Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750001 K\n0.000000 0.000000 0.000000 Te\n0.255107 0.744892 0.744893 Br\n0.744892 0.255107 0.255108 Br\n0.744892 0.744892 0.255108 Br\n0.255107 0.255107 0.744893 Br\n0.744892 0.255107 0.744893 Br\n0.255107 0.744892 0.255108 Br\n",
"nsites": 9,
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"spacegroup": 225
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{
"id": "jvasp-85951",
"created_at": "2022-09-04T14:35:56.635537Z",
"updated_at": "2022-09-04T14:35:56.635561Z",
"structure_string": "Pr2 Ta2 Cl2 O7\n1.0\n3.833048 0.000002 -0.983875\n-0.701247 6.382068 -2.731933\n0.011002 0.023103 8.001228\nPr Ta Cl O\n2 2 2 7\ndirect\n0.308595 0.833784 0.617189 Pr\n0.691404 0.166216 0.382811 Pr\n0.965686 0.202712 0.931383 Ta\n0.034313 0.797287 0.068617 Ta\n0.677169 0.566414 0.354335 Cl\n0.322830 0.433585 0.645665 Cl\n0.456497 0.165507 0.912997 O\n0.543502 0.834492 0.087003 O\n0.918709 0.847802 0.837420 O\n-0.000000 0.500000 0.000000 O\n0.826053 0.071552 0.652110 O\n0.081290 0.152197 0.162580 O\n0.173946 0.928448 0.347890 O\n",
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{
"id": "jvasp-85955",
"created_at": "2022-09-04T14:36:07.218237Z",
"updated_at": "2022-09-04T14:36:07.218254Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.063436 -0.023830 -0.648383\n-0.398868 5.220199 -0.398288\n-0.083572 0.333487 9.881507\nHg C S O F\n2 2 2 6 6\ndirect\n0.168195 0.133207 0.587181 Hg\n0.831805 0.866794 0.412820 Hg\n0.335397 0.238912 0.126831 C\n0.664604 0.761088 0.873169 C\n0.355123 0.434359 0.290239 S\n0.644877 0.565642 0.709761 S\n0.082863 0.476359 0.304729 O\n0.917137 0.523642 0.695271 O\n0.507774 0.719654 0.607604 O\n0.515222 0.669029 0.262339 O\n0.484779 0.330971 0.737661 O\n0.492227 0.280347 0.392397 O\n0.169301 0.028930 0.132711 F\n0.579382 0.167386 0.112291 F\n0.243357 0.370949 0.019268 F\n0.830700 -0.028929 0.867289 F\n0.756643 0.629052 0.980733 F\n0.420618 0.832615 0.887710 F\n",
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{
"id": "jvasp-85957",
"created_at": "2022-09-04T14:36:14.039030Z",
"updated_at": "2022-09-04T14:36:14.039055Z",
"structure_string": "Ba1 Bi4 Cl2 O6\n1.0\n3.966970 0.000000 -0.501521\n-0.063405 3.966463 -0.501521\n0.018483 0.018781 16.086112\nBa Bi Cl O\n1 4 2 6\ndirect\n0.499999 0.500000 0.000000 Ba\n0.211045 0.211045 0.422089 Bi\n0.788953 0.788954 0.577910 Bi\n0.910735 0.910736 0.821474 Bi\n0.089263 0.089263 0.178526 Bi\n0.332854 0.332854 0.665710 Cl\n0.667144 0.667145 0.334290 Cl\n0.441318 0.941319 0.882639 O\n0.058679 0.558680 0.117360 O\n0.558680 0.058680 0.117361 O\n0.941319 0.441319 0.882639 O\n0.249999 0.749999 0.500000 O\n0.749999 0.250000 0.500000 O\n",
"nsites": 13,
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],
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"density": 7.477731279130345,
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"volume": 253.18712409564444,
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"formula_full": "Ba1 Bi4 Cl2 O6",
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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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"formula_full": "Cu2 Bi4 O8",
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"spacegroup": 108
}
]
}