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{
"id": "jvasp-55392",
"created_at": "2022-09-04T14:37:53.975608Z",
"updated_at": "2022-09-04T14:37:53.975626Z",
"structure_string": "Lu4 Mn4 O14\n1.0\n6.008631 -0.000000 3.469085\n2.002877 5.664992 3.469085\n-0.000000 -0.000000 6.938170\nLu Mn O\n4 4 14\ndirect\n0.499999 0.500001 0.500000 Lu\n0.000000 0.500001 0.500000 Lu\n0.499999 0.000000 0.500000 Lu\n0.499999 0.500001 0.000001 Lu\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.499999 0.000000 0.000000 Mn\n0.000000 0.500001 0.999999 Mn\n0.668430 0.081570 0.081569 O\n0.668430 0.081570 0.668432 O\n0.081570 0.668430 0.081569 O\n0.625000 0.624999 0.625002 O\n0.918431 0.331569 0.331570 O\n0.331569 0.918431 0.331570 O\n0.331569 0.331569 0.918432 O\n0.918431 0.918431 0.331570 O\n0.918431 0.331569 0.918432 O\n0.081570 0.668430 0.668432 O\n0.331569 0.918431 0.918432 O\n0.374999 0.375000 0.375001 O\n0.668431 0.668430 0.081571 O\n0.081570 0.081570 0.668430 O\n",
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"formula_full": "Lu4 Mn4 O14",
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"spacegroup": 227
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{
"id": "jvasp-16280",
"created_at": "2022-09-04T14:37:54.390211Z",
"updated_at": "2022-09-04T14:37:54.390233Z",
"structure_string": "Tm2 S4\n1.0\n4.765199 0.000000 2.751189\n1.588400 4.492673 2.751189\n0.000000 0.000000 5.502378\nTm S\n2 4\ndirect\n0.125000 0.125000 0.125000 Tm\n0.875000 0.874999 0.875001 Tm\n0.500000 -0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.500000 0.500001 S\n0.500000 0.500000 0.000000 S\n",
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"volume": 117.7975542456476,
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"formula_full": "Tm2 S4",
"formula_reduced": "TmS2",
"formula_anonymous": "AB2",
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"spacegroup": 227
},
{
"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",
"nsites": 26,
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],
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"density": 11.4877640468739,
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"volume": 427.1121115235273,
"volume_molar": 9.892804830367304,
"formula_full": "Hf12 Zn12 N2",
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"spacegroup": 227
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{
"id": "jvasp-19787",
"created_at": "2022-09-04T14:37:55.241661Z",
"updated_at": "2022-09-04T14:37:55.241683Z",
"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",
"nsites": 6,
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"elements": [
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"density": 3.2888398884477437,
"density_atomic": 0.04196657639571241,
"volume": 142.9709191291811,
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"formula_full": "Sr2 Al4",
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"spacegroup": 227
},
{
"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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"chemical_system": "Br-Mn",
"density": 4.436839989547396,
"density_atomic": 0.037326799135069,
"volume": 321.48483872344275,
"volume_molar": 16.133557924987258,
"formula_full": "Mn4 Br8",
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"spacegroup": 227
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{
"id": "jvasp-54868",
"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",
"nsites": 6,
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"elements": [
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"Mn"
],
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"density": 10.085870678212105,
"density_atomic": 0.06574973916042882,
"volume": 91.25511487368868,
"volume_molar": 9.159185780655381,
"formula_full": "Er2 Mn4",
"formula_reduced": "ErMn2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.926834827586207,
"spacegroup": 227
},
{
"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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"elements": [
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"Ag",
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],
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"density": 5.066719851241112,
"density_atomic": 0.04289149240305239,
"volume": 559.5515253811039,
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"formula_full": "K4 Ag12 S8",
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"formula_anonymous": "AB2C3",
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"spacegroup": 227
},
{
"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",
"nsites": 14,
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"elements": [
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"density": 3.678514851034705,
"density_atomic": 0.053581939232958224,
"volume": 261.28207004849514,
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"formula_full": "Ti4 Zn2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"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",
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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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"volume": 200.7574420887492,
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"spacegroup": 227
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{
"id": "jvasp-890",
"created_at": "2022-09-04T14:37:57.274905Z",
"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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{
"id": "jvasp-16612",
"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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"volume": 99.9036265734279,
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"formula_full": "Pu2 Ru4",
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"spacegroup": 227
}
]
}