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{
"id": "jvasp-111523",
"created_at": "2022-09-04T14:38:40.561565Z",
"updated_at": "2022-09-04T14:38:40.561586Z",
"structure_string": "Er1 Ti1 Fe11 C1\n1.0\n4.427075 0.000000 -1.780403\n2.226495 5.986895 -0.857982\n0.020326 0.005277 6.444835\nEr Ti Fe C\n1 1 11 1\ndirect\n0.008189 0.991810 0.008190 Er\n0.631997 0.368004 0.631997 Ti\n0.725205 0.774796 0.225205 Fe\n0.276899 0.223102 0.776898 Fe\n0.497957 0.781516 0.777429 Fe\n0.497957 0.222572 0.218485 Fe\n0.501089 0.997543 0.500101 Fe\n0.001469 0.997543 0.500101 Fe\n0.501089 0.499899 0.002458 Fe\n0.001470 0.499899 0.002458 Fe\n0.354978 0.645022 0.354979 Fe\n0.000140 0.357290 0.357571 Fe\n0.000140 0.642430 0.642710 Fe\n0.501416 0.998584 0.001418 C\n",
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{
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"structure_string": "Er4 Mn1 S7\n1.0\n6.117520 -0.041585 1.493873\n5.007821 3.513902 1.493873\n-0.048306 -0.015077 11.161020\nEr Mn S\n4 1 7\ndirect\n0.699332 0.699330 0.210543 Er\n0.305396 0.305395 0.795490 Er\n0.105788 0.105787 0.557578 Er\n0.000696 0.000696 0.009575 Er\n0.891384 0.891380 0.431821 Mn\n0.030716 0.030715 0.236595 S\n0.966908 0.966904 0.782898 S\n0.337081 0.337080 0.053576 S\n0.661320 0.661316 0.945356 S\n0.746003 0.746000 0.628441 S\n0.278778 0.278776 0.357740 S\n0.476608 0.476606 0.490383 S\n",
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"spacegroup": 8
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{
"id": "jvasp-111527",
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"updated_at": "2022-09-04T14:38:40.959927Z",
"structure_string": "Cr9 Fe1 B6\n1.0\n4.870102 -0.000314 -4.000431\n-1.088357 4.746934 -4.000431\n0.000250 0.000314 6.302487\nCr Fe B\n9 1 6\ndirect\n0.522444 0.025128 0.843415 Cr\n0.181713 0.679029 0.156585 Cr\n0.025128 0.181713 0.502684 Cr\n0.679029 0.522444 0.497316 Cr\n0.477554 0.974871 0.156585 Cr\n0.818286 0.320970 0.843415 Cr\n0.974870 0.818286 0.497316 Cr\n0.320970 0.477555 0.502683 Cr\n0.499999 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Fe\n0.885452 0.377572 0.263025 B\n0.114547 0.622427 0.736975 B\n0.377572 0.114547 0.492120 B\n0.622427 0.885452 0.507879 B\n0.252047 0.252048 -0.000000 B\n0.747951 0.747952 -0.000000 B\n",
"nsites": 16,
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"elements": [
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"volume": 145.7113055836877,
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"formula_full": "Cr9 Fe1 B6",
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{
"id": "jvasp-111529",
"created_at": "2022-09-04T14:38:40.388513Z",
"updated_at": "2022-09-04T14:38:40.388538Z",
"structure_string": "Co4 Re10 B8\n1.0\n5.394748 0.006912 0.000000\n0.004469 5.394751 0.000000\n0.000000 0.000000 8.100936\nCo Re B\n4 10 8\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.841496 0.841495 0.000000 Co\n0.158504 0.158504 0.000000 Co\n0.336194 0.663806 0.000000 Re\n0.663807 0.336194 0.000000 Re\n0.826120 0.173880 0.283854 Re\n0.677658 0.677657 0.281759 Re\n0.173881 0.826119 0.283854 Re\n0.173881 0.826119 0.716147 Re\n0.826120 0.173880 0.716147 Re\n0.322343 0.322343 0.718242 Re\n0.677658 0.677657 0.718242 Re\n0.322343 0.322343 0.281759 Re\n0.000000 0.500000 0.131304 B\n0.876796 0.876795 0.500000 B\n0.123205 0.123205 0.500000 B\n0.620158 0.379843 0.500000 B\n0.379843 0.620157 0.500000 B\n0.000000 0.500000 0.868696 B\n0.500000 -0.000000 0.868696 B\n0.500000 -0.000000 0.131304 B\n",
"nsites": 22,
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"elements": [
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"density": 15.384459505898395,
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{
"id": "jvasp-11153",
"created_at": "2022-09-04T14:36:40.268557Z",
"updated_at": "2022-09-04T14:36:40.268582Z",
"structure_string": "Sr2 Cu4 O4\n1.0\n4.936308 0.000000 -2.404545\n-1.171287 4.795333 -2.404545\n0.009394 0.011965 6.288450\nSr Cu O\n2 4 4\ndirect\n0.625000 0.375000 0.250001 Sr\n0.374999 0.625000 0.750001 Sr\n0.500000 0.000000 0.500001 Cu\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.000000 Cu\n0.126176 0.376176 0.252354 O\n0.376176 0.126177 0.752354 O\n0.873823 0.623824 0.747647 O\n0.623823 0.873823 0.247647 O\n",
"nsites": 10,
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"volume": 149.13944950365266,
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"formula_full": "Sr2 Cu4 O4",
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},
{
"id": "jvasp-11154",
"created_at": "2022-09-04T14:37:09.388953Z",
"updated_at": "2022-09-04T14:37:09.388986Z",
"structure_string": "Ba8 Ge4\n1.0\n5.416558 -0.000000 0.000000\n0.000000 8.432030 0.000000\n0.000000 0.000000 10.166322\nBa Ge\n8 4\ndirect\n0.750000 0.352826 0.083972 Ba\n0.250000 0.647174 0.916028 Ba\n0.750000 0.852826 0.416028 Ba\n0.250000 0.147174 0.583972 Ba\n0.250000 0.019831 0.172850 Ba\n0.750000 0.980169 0.827150 Ba\n0.250000 0.519831 0.327150 Ba\n0.750000 0.480169 0.672850 Ba\n0.250000 0.748043 0.600574 Ge\n0.750000 0.251957 0.399426 Ge\n0.250000 0.248043 0.899426 Ge\n0.750000 0.751957 0.100574 Ge\n",
"nsites": 12,
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"density": 4.968061542775785,
"density_atomic": 0.02584412566178312,
"volume": 464.32215030377074,
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"formula_full": "Ba8 Ge4",
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"spacegroup": 62
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{
"id": "jvasp-111540",
"created_at": "2022-09-04T14:38:41.026266Z",
"updated_at": "2022-09-04T14:38:41.026299Z",
"structure_string": "Lu8 Mg4 S16\n1.0\n3.760937 0.000000 0.000000\n0.000000 12.385035 0.000000\n0.000000 0.000000 13.005739\nLu Mg S\n8 4 16\ndirect\n0.250000 0.115202 0.076811 Lu\n0.750001 0.884798 0.923189 Lu\n0.750001 0.384798 0.576811 Lu\n0.250000 0.615201 0.423189 Lu\n0.250000 0.141509 0.704587 Lu\n0.750001 0.858491 0.295413 Lu\n0.750001 0.358491 0.204587 Lu\n0.250000 0.641509 0.795413 Lu\n0.750001 0.615883 0.056282 Mg\n0.250000 0.384116 0.943718 Mg\n0.250000 0.884116 0.556282 Mg\n0.750001 0.115884 0.443718 Mg\n0.250000 0.742687 0.983328 S\n0.750001 0.257313 0.016672 S\n0.250000 0.722418 0.247107 S\n0.750001 0.277581 0.752893 S\n0.750001 0.777581 0.747107 S\n0.250000 0.222418 0.252893 S\n0.250000 0.529063 0.617824 S\n0.250000 0.985857 0.383404 S\n0.750001 0.970937 0.117824 S\n0.250000 0.029063 0.882176 S\n0.750001 0.514143 0.883404 S\n0.250000 0.485857 0.116596 S\n0.250000 0.242687 0.516672 S\n0.750001 0.014143 0.616596 S\n0.750001 0.470937 0.382176 S\n0.750001 0.757312 0.483328 S\n",
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{
"id": "jvasp-111545",
"created_at": "2022-09-04T14:38:41.058447Z",
"updated_at": "2022-09-04T14:38:41.058481Z",
"structure_string": "Mg6 Bi4 N8\n1.0\n7.071286 0.005265 -0.948515\n-7.672763 7.040397 0.000000\n0.011437 0.012464 5.446830\nMg Bi N\n6 4 8\ndirect\n0.220999 0.029801 0.142879 Mg\n0.779003 0.808803 0.357123 Mg\n0.779003 0.970200 0.857122 Mg\n0.220999 0.191198 0.642879 Mg\n0.000000 0.726055 0.750000 Mg\n0.000000 0.273945 0.250000 Mg\n0.645711 0.439147 0.195394 Bi\n0.354292 0.793438 0.304607 Bi\n0.645710 0.206563 0.695394 Bi\n0.354291 0.560853 0.804607 Bi\n0.359970 0.783756 0.884433 N\n0.186999 0.971879 0.532686 N\n0.813004 0.784881 0.967315 N\n0.813003 0.028122 0.467315 N\n0.186998 0.215120 0.032686 N\n0.640032 0.216244 0.115569 N\n0.359970 0.576213 0.384433 N\n0.640032 0.423787 0.615568 N\n",
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"formula_full": "Mg6 Bi4 N8",
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{
"id": "jvasp-111546",
"created_at": "2022-09-04T14:38:41.070704Z",
"updated_at": "2022-09-04T14:38:41.070729Z",
"structure_string": "Mg2 Mn3 Ni1 S8\n1.0\n6.133347 0.032492 3.610878\n2.081096 5.769485 3.610722\n0.047385 0.033344 7.117139\nMg Mn Ni S\n2 3 1 8\ndirect\n0.876732 0.876719 0.876730 Mg\n0.123271 0.123278 0.123271 Mg\n0.500000 0.500001 -0.000000 Mn\n0.000001 0.499999 0.500000 Mn\n0.500001 -0.000001 0.500001 Mn\n0.500003 0.499997 0.500000 Ni\n0.737964 0.737975 0.737965 S\n0.263616 0.263634 0.704960 S\n0.263625 0.704963 0.263631 S\n0.704960 0.263631 0.263618 S\n0.736379 0.295034 0.736371 S\n0.295044 0.736366 0.736380 S\n0.262039 0.262023 0.262035 S\n0.736387 0.736363 0.295040 S\n",
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{
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"created_at": "2022-09-04T14:38:40.384598Z",
"updated_at": "2022-09-04T14:38:40.384619Z",
"structure_string": "Mg2 Cr2 Ga2 S8\n1.0\n6.273519 -0.000001 3.612681\n2.067277 5.933190 3.663547\n-0.011301 0.021943 7.273058\nMg Cr Ga S\n2 2 2 8\ndirect\n0.873862 0.876138 0.876139 Mg\n0.126140 0.123861 0.123861 Mg\n0.500001 0.500000 -0.000000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.500001 0.500000 0.499999 Ga\n0.000001 0.499999 0.500002 Ga\n0.733079 0.740753 0.740753 S\n0.266367 0.252473 0.714794 S\n0.266367 0.714792 0.252474 S\n0.714585 0.259246 0.259247 S\n0.733634 0.285206 0.747526 S\n0.285417 0.740752 0.740753 S\n0.266922 0.259247 0.259247 S\n0.733635 0.747525 0.285207 S\n",
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"formula_full": "Mg2 Cr2 Ga2 S8",
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},
{
"id": "jvasp-111548",
"created_at": "2022-09-04T14:38:41.089785Z",
"updated_at": "2022-09-04T14:38:41.089800Z",
"structure_string": "Mg2 Mn3 Cr1 S8\n1.0\n6.264039 -0.000348 3.617320\n2.087919 5.932596 3.617425\n-0.000681 -0.000535 7.233366\nMg Mn Cr S\n2 3 1 8\ndirect\n0.873282 0.880177 0.873264 Mg\n0.126723 0.119820 0.126738 Mg\n0.500002 0.500001 0.499997 Mn\n0.499995 0.499993 0.000000 Mn\n-0.000002 0.500005 0.500003 Mn\n0.500004 -0.000001 0.500002 Cr\n0.735759 0.743936 0.735777 S\n0.264238 0.256052 0.715480 S\n0.262747 0.711754 0.262751 S\n0.715473 0.256053 0.264238 S\n0.737256 0.288244 0.737244 S\n0.284531 0.743951 0.735755 S\n0.264235 0.256056 0.264239 S\n0.735765 0.743950 0.284521 S\n",
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],
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"formula_full": "Mg2 Mn3 Cr1 S8",
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{
"id": "jvasp-111549",
"created_at": "2022-09-04T14:38:41.706036Z",
"updated_at": "2022-09-04T14:38:41.706065Z",
"structure_string": "Mn4 Ru4 N8\n1.0\n5.213935 0.000000 0.000000\n0.000000 6.318894 0.000000\n0.000000 0.000000 5.154385\nMn Ru N\n4 4 8\ndirect\n0.619680 0.881290 0.996645 Mn\n0.380321 0.118710 0.496645 Mn\n0.880321 0.381290 0.496645 Mn\n0.119680 0.618709 0.996645 Mn\n0.565010 0.344930 0.994938 Ru\n0.434991 0.655070 0.494937 Ru\n0.934992 0.844929 0.494937 Ru\n0.065009 0.155070 0.994938 Ru\n0.583348 0.914877 0.350167 N\n0.416653 0.085122 0.850168 N\n0.916654 0.414877 0.850168 N\n0.083347 0.585122 0.350167 N\n0.552147 0.360159 0.380252 N\n0.447854 0.639840 0.880253 N\n0.947854 0.860159 0.880253 N\n0.052147 0.139840 0.380252 N\n",
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}
]
}