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{
"id": "jvasp-36579",
"created_at": "2022-09-04T14:37:55.942390Z",
"updated_at": "2022-09-04T14:37:55.942406Z",
"structure_string": "Hf12 Zn12 N2\n1.0\n-5.977285 -5.977285 0.000000\n-5.977285 -0.000000 -5.977285\n0.000000 -5.977285 -5.977285\nHf Zn N\n12 12 2\ndirect\n0.810307 0.810307 0.189692 Hf\n0.560307 0.939692 0.560307 Hf\n0.189692 0.189692 0.810307 Hf\n0.810307 0.189692 0.189692 Hf\n0.560307 0.939692 0.939692 Hf\n0.810307 0.189692 0.810307 Hf\n0.189692 0.810307 0.189692 Hf\n0.189692 0.810307 0.810307 Hf\n0.939692 0.560307 0.939692 Hf\n0.939692 0.560307 0.560307 Hf\n0.560307 0.560307 0.939692 Hf\n0.939692 0.939692 0.560307 Hf\n0.167100 0.498701 0.167100 Zn\n0.375000 0.375000 0.874999 Zn\n0.375000 0.874999 0.375000 Zn\n0.874999 0.375000 0.375000 Zn\n0.375000 0.375000 0.375000 Zn\n0.167100 0.167100 0.498701 Zn\n0.167100 0.167100 0.167100 Zn\n0.498701 0.167100 0.167100 Zn\n0.582900 0.582900 0.251299 Zn\n0.582900 0.251299 0.582900 Zn\n0.251299 0.582900 0.582900 Zn\n0.582900 0.582900 0.582900 Zn\n0.000000 0.000000 0.000000 N\n0.749999 0.749999 0.749999 N\n",
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{
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"structure_string": "Sr2 Al4\n1.0\n5.082978 -0.000000 2.934658\n1.694326 4.792277 2.934658\n0.000000 0.000000 5.869317\nSr Al\n2 4\ndirect\n0.125000 0.125000 0.125000 Sr\n0.875001 0.875001 0.875000 Sr\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500001 0.500000 0.500000 Al\n0.500001 0.500000 -0.000000 Al\n",
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{
"id": "jvasp-54866",
"created_at": "2022-09-04T14:37:55.247887Z",
"updated_at": "2022-09-04T14:37:55.247919Z",
"structure_string": "Mn4 Br8\n1.0\n6.659206 0.000000 3.844694\n2.219735 6.278360 3.844694\n0.000000 0.000000 7.689389\nMn Br\n4 8\ndirect\n0.500001 0.500000 -0.000001 Mn\n0.500001 0.500000 0.499999 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.747326 0.747325 0.747324 Br\n0.747326 0.258026 0.747324 Br\n0.252675 0.252675 0.252675 Br\n0.252676 0.741974 0.252674 Br\n0.252675 0.252675 0.741974 Br\n0.258027 0.747325 0.747324 Br\n0.741975 0.252675 0.252674 Br\n0.747326 0.747325 0.258025 Br\n",
"nsites": 12,
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"elements": [
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"density": 4.436839989547396,
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"formula_full": "Mn4 Br8",
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{
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"created_at": "2022-09-04T14:37:55.490607Z",
"updated_at": "2022-09-04T14:37:55.490628Z",
"structure_string": "Er2 Mn4\n1.0\n4.376444 -0.000000 2.526741\n1.458815 4.126151 2.526741\n-0.000000 0.000000 5.053482\nEr Mn\n2 4\ndirect\n0.125000 0.125000 0.125000 Er\n0.874998 0.875000 0.875000 Er\n0.499999 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.499999 0.500000 0.500000 Mn\n-0.000001 0.500000 0.500000 Mn\n",
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{
"id": "jvasp-55265",
"created_at": "2022-09-04T14:37:55.780886Z",
"updated_at": "2022-09-04T14:37:55.780913Z",
"structure_string": "K4 Ag12 S8\n1.0\n8.010304 -0.000000 4.624752\n2.670101 7.552187 4.624752\n-0.000000 -0.000000 9.249502\nK Ag S\n4 12 8\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.500000 K\n0.711949 0.711949 0.038051 Ag\n0.038051 0.711949 0.711949 Ag\n0.038051 0.711949 0.038051 Ag\n0.711949 0.038051 0.711949 Ag\n0.961949 0.288051 0.961949 Ag\n0.961948 0.961949 0.288051 Ag\n0.288051 0.288051 0.961949 Ag\n0.288050 0.961949 0.288051 Ag\n0.711949 0.038051 0.038051 Ag\n0.288050 0.961949 0.961949 Ag\n0.038051 0.038051 0.711949 Ag\n0.961949 0.288051 0.288051 Ag\n0.744040 0.267880 0.744040 S\n0.744039 0.744040 0.744040 S\n0.255960 0.255960 0.732120 S\n0.267880 0.744040 0.744040 S\n0.732120 0.255960 0.255960 S\n0.255960 0.732120 0.255960 S\n0.255960 0.255960 0.255960 S\n0.744039 0.744040 0.267880 S\n",
"nsites": 24,
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{
"id": "jvasp-58481",
"created_at": "2022-09-04T14:37:56.145613Z",
"updated_at": "2022-09-04T14:37:56.145639Z",
"structure_string": "Ti4 Zn2 S8\n1.0\n6.353206 0.000000 -3.335515\n-1.751187 6.107093 -3.335515\n-0.293397 -0.389352 7.159445\nTi Zn S\n4 2 8\ndirect\n-0.000000 0.000000 0.500000 Ti\n-0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.375000 0.625000 0.750001 Zn\n0.625000 0.375000 0.250001 Zn\n0.756410 0.769171 0.512823 S\n0.756351 0.243590 0.987179 S\n0.230829 0.243590 0.987179 S\n0.243589 0.230829 0.487179 S\n0.243589 0.756351 0.487179 S\n0.243649 0.756410 0.012822 S\n0.756411 0.243649 0.512823 S\n0.769171 0.756410 0.012823 S\n",
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"density_atomic": 0.053581939232958224,
"volume": 261.28207004849514,
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"formula_full": "Ti4 Zn2 S8",
"formula_reduced": "Ti2ZnS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-10835",
"created_at": "2022-09-04T14:37:56.514335Z",
"updated_at": "2022-09-04T14:37:56.514351Z",
"structure_string": "Ca2 Cr4 S8\n1.0\n6.446981 0.000000 3.722167\n2.148993 6.078272 3.722167\n-0.000000 -0.000000 7.444332\nCa Cr S\n2 4 8\ndirect\n0.875000 0.874999 0.875001 Ca\n0.125000 0.125000 0.125000 Ca\n0.500001 0.500000 0.500000 Cr\n0.500001 0.500000 0.000001 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500001 0.000000 0.500000 Cr\n0.731003 0.731002 0.731005 S\n0.268997 0.268997 0.693010 S\n0.268998 0.693007 0.268998 S\n0.693009 0.268997 0.268998 S\n0.731002 0.306991 0.731003 S\n0.306991 0.731002 0.731003 S\n0.268997 0.268997 0.268998 S\n0.731003 0.731002 0.306991 S\n",
"nsites": 14,
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],
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"density": 3.100363702539926,
"density_atomic": 0.047991661010199055,
"volume": 291.7173464161776,
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"formula_full": "Ca2 Cr4 S8",
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"spacegroup": 227
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{
"id": "jvasp-9672",
"created_at": "2022-09-04T14:37:56.668922Z",
"updated_at": "2022-09-04T14:37:56.668949Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n5.819260 -0.000000 -3.055186\n-1.604011 5.593831 -3.055186\n-0.269003 -0.356981 6.557237\nMg Sn O\n2 4 8\ndirect\n0.375000 0.625000 0.750000 Mg\n0.625000 0.375000 0.250000 Mg\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.753353 0.760089 0.506706 O\n0.753384 0.246648 0.993293 O\n0.239912 0.246648 0.993294 O\n0.246648 0.239911 0.493293 O\n0.246648 0.753383 0.493293 O\n0.246617 0.753352 0.006706 O\n0.753353 0.246617 0.506707 O\n0.760089 0.753352 0.006706 O\n",
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{
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"updated_at": "2022-09-04T14:37:57.274925Z",
"structure_string": "Ge2\n1.0\n3.526194 0.000000 2.035850\n1.175398 3.324528 2.035850\n-0.000000 -0.000000 4.071699\nGe\n2\ndirect\n0.874999 0.875001 0.875000 Ge\n0.125000 0.125000 0.125000 Ge\n",
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{
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"created_at": "2022-09-04T14:37:57.467217Z",
"updated_at": "2022-09-04T14:37:57.467240Z",
"structure_string": "Pu2 Ru4\n1.0\n4.510549 -0.000000 2.604167\n1.503517 4.252586 2.604167\n-0.000000 0.000000 5.208333\nPu Ru\n2 4\ndirect\n0.125000 0.125000 0.125000 Pu\n0.875001 0.875001 0.875000 Pu\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500001 0.500000 Ru\n0.500000 0.500001 0.500000 Ru\n0.500000 0.500001 0.000000 Ru\n",
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{
"id": "jvasp-59586",
"created_at": "2022-09-04T14:37:57.856340Z",
"updated_at": "2022-09-04T14:37:57.856367Z",
"structure_string": "Tb4 Mo4 O14\n1.0\n6.326584 -0.000000 3.652655\n2.108862 5.964760 3.652655\n-0.000000 0.000000 7.305310\nTb Mo O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 -0.000000 Tb\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 -0.000000 Mo\n-0.000000 0.500000 -0.000000 Mo\n0.086664 0.663336 0.086664 O\n0.663336 0.086664 0.663336 O\n0.663336 0.086664 0.086664 O\n0.624999 0.625000 0.625000 O\n0.913335 0.336664 0.336664 O\n0.336664 0.913336 0.336663 O\n0.336664 0.336664 0.913336 O\n0.913335 0.913336 0.336663 O\n0.913335 0.336664 0.913336 O\n0.086664 0.663336 0.663336 O\n0.336664 0.913336 0.913335 O\n0.375000 0.375000 0.375000 O\n0.663335 0.663336 0.086663 O\n0.086664 0.086664 0.663336 O\n",
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{
"id": "jvasp-109652",
"created_at": "2022-09-04T14:37:58.136860Z",
"updated_at": "2022-09-04T14:37:58.136882Z",
"structure_string": "Rb8 Bi2\n1.0\n8.987782 -0.000000 5.189099\n2.995927 8.473762 5.189099\n-0.000000 -0.000000 10.378197\nRb Bi\n8 2\ndirect\n0.384922 0.384922 0.384922 Rb\n0.384922 0.384922 0.845234 Rb\n0.384922 0.845233 0.384922 Rb\n0.865078 0.865078 0.404767 Rb\n0.865078 0.865078 0.865078 Rb\n0.845234 0.384922 0.384923 Rb\n0.865078 0.404766 0.865078 Rb\n0.404767 0.865078 0.865078 Rb\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Bi\n",
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"formula_full": "Rb8 Bi2",
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"spacegroup": 227
}
]
}