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{
"id": "jvasp-46323",
"created_at": "2022-09-04T14:38:07.037765Z",
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"structure_string": "Sc2 Cr2 O8\n1.0\n2.841546 4.189039 -0.000000\n-2.841546 4.189039 -0.000000\n0.000000 0.000000 6.568383\nSc Cr O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.362999 0.362999 0.250000 Cr\n0.637002 0.637002 0.750000 Cr\n0.263098 0.782303 0.750000 O\n0.217696 0.736902 0.250000 O\n0.247378 0.247378 0.043083 O\n0.247378 0.247378 0.456917 O\n0.752623 0.752623 0.543082 O\n0.752623 0.752623 0.956917 O\n0.736902 0.217696 0.250000 O\n0.782303 0.263098 0.750000 O\n",
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{
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"structure_string": "Co4 Rh2 S8\n1.0\n5.829340 -0.013162 3.344737\n1.930894 5.461394 3.344407\n-0.018043 -0.013162 6.720725\nCo Rh S\n4 2 8\ndirect\n0.000939 0.999059 0.000941 Co\n0.249060 0.250940 0.249060 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.125001 Rh\n0.385096 0.368297 0.385096 S\n0.390485 0.375249 0.859015 S\n0.385096 0.861510 0.385097 S\n0.859015 0.375249 0.390485 S\n0.390984 0.874751 0.859515 S\n0.864904 0.388489 0.864904 S\n0.859515 0.874751 0.390985 S\n0.864904 0.881703 0.864904 S\n",
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{
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"created_at": "2022-09-04T14:38:49.121904Z",
"updated_at": "2022-09-04T14:38:49.121931Z",
"structure_string": "Li2 Ru2 Rh2 O8\n1.0\n5.285719 0.017280 -2.865834\n-1.737527 4.838292 -3.118343\n0.021437 -0.017280 6.012601\nLi Ru Rh O\n2 2 2 8\ndirect\n0.877686 0.627686 0.250001 Li\n0.122314 0.372314 0.750000 Li\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.723305 0.243258 0.480047 O\n0.263212 0.243258 0.019954 O\n0.262214 0.242480 0.480267 O\n0.262214 0.781947 0.019733 O\n0.276695 0.756741 0.519954 O\n0.736788 0.756741 0.980047 O\n0.737786 0.757519 0.519733 O\n0.737786 0.218053 0.980268 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 153.87111179971777,
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"formula_reduced": "LiRuRhO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-107078",
"created_at": "2022-09-04T14:36:56.794407Z",
"updated_at": "2022-09-04T14:36:56.794425Z",
"structure_string": "Ca1 Cd1 C2 O6\n1.0\n4.566490 -0.026973 4.216934\n1.829049 4.184273 4.216934\n-0.041495 -0.026973 6.215597\nCa Cd C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.499999 0.500000 0.500000 Cd\n0.247755 0.247756 0.247756 C\n0.752243 0.752245 0.752244 C\n0.990640 0.247181 0.507573 O\n0.507574 0.990640 0.247179 O\n0.247179 0.507574 0.990641 O\n0.009359 0.752820 0.492426 O\n0.492425 0.009360 0.752820 O\n0.752820 0.492427 0.009359 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.767164078736551,
"density_atomic": 0.0832507385357252,
"volume": 120.11905450795156,
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"formula_anonymous": "ABC2D6",
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"spacegroup": 148
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{
"id": "jvasp-106716",
"created_at": "2022-09-04T14:36:57.827064Z",
"updated_at": "2022-09-04T14:36:57.827088Z",
"structure_string": "Th2 Mn2 Al2\n1.0\n4.764465 -0.090588 -2.449334\n-1.805555 4.338058 -2.574643\n0.168318 0.090588 5.354534\nTh Mn Al\n2 2 2\ndirect\n0.145257 0.895258 0.250000 Th\n0.854741 0.104742 0.750000 Th\n0.499999 -0.000000 0.000000 Mn\n0.499999 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 Al\n0.499999 0.500000 0.000000 Al\n",
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"formula_full": "Th2 Mn2 Al2",
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"spacegroup": 74
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{
"id": "jvasp-36362",
"created_at": "2022-09-04T14:37:17.156106Z",
"updated_at": "2022-09-04T14:37:17.156119Z",
"structure_string": "Cr1 Co1 Te1\n1.0\n2.940997 2.940997 0.000000\n2.940997 -0.000000 -2.940997\n-0.000000 2.940997 -2.940997\nCr Co Te\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Cr\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Te\n",
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{
"id": "jvasp-101757",
"created_at": "2022-09-04T14:36:39.099712Z",
"updated_at": "2022-09-04T14:36:39.099721Z",
"structure_string": "Ba2 Fe1 N2\n1.0\n3.933283 0.000000 -1.207391\n-0.371292 3.914924 -1.209546\n-0.000718 0.003199 7.008027\nBa Fe N\n2 1 2\ndirect\n0.861362 0.861361 0.222723 Ba\n0.138638 0.138638 0.777277 Ba\n0.500000 0.500000 0.500000 Fe\n0.366805 0.366805 0.233610 N\n0.633194 0.633194 0.766390 N\n",
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"spacegroup": 139
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{
"id": "jvasp-37363",
"created_at": "2022-09-04T14:37:58.401204Z",
"updated_at": "2022-09-04T14:37:58.401223Z",
"structure_string": "Tm1 Mn1 Rh2\n1.0\n0.000010 3.206089 3.206122\n3.206144 0.000000 3.206133\n3.206169 3.206125 -0.000027\nTm Mn Rh\n1 1 2\ndirect\n0.749998 0.749998 0.750001 Tm\n0.250001 0.249999 0.250000 Mn\n0.000003 0.999997 -0.000001 Rh\n0.499997 0.499999 0.500001 Rh\n",
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"volume": 65.91354443542048,
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"formula_full": "Tm1 Mn1 Rh2",
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},
{
"id": "jvasp-41902",
"created_at": "2022-09-04T14:37:41.979138Z",
"updated_at": "2022-09-04T14:37:41.979163Z",
"structure_string": "Sc2 Al1 Ru1\n1.0\n-0.000000 3.288205 3.288205\n3.288205 0.000000 3.288205\n3.288205 3.288205 -0.000000\nSc Al Ru\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.499998 0.499998 0.499998 Sc\n0.250000 0.250000 0.250000 Al\n0.749998 0.749998 0.749998 Ru\n",
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{
"id": "jvasp-34357",
"created_at": "2022-09-04T14:37:13.205121Z",
"updated_at": "2022-09-04T14:37:13.205157Z",
"structure_string": "Tb2 Ta2 O8\n1.0\n4.782875 0.009056 -1.775223\n-1.303208 4.810002 -2.009741\n-0.015627 0.003877 6.550305\nTb Ta O\n2 2 8\ndirect\n0.381267 0.631267 0.762535 Tb\n0.618733 0.368734 0.237467 Tb\n0.148394 0.898395 0.296789 Ta\n0.851606 0.101606 0.703213 Ta\n0.561949 0.273977 0.562385 O\n0.793040 0.633052 0.079598 O\n0.438052 0.726024 0.437617 O\n0.713443 0.053459 0.920405 O\n0.000436 0.788408 0.562386 O\n0.286558 0.946542 0.079596 O\n0.206960 0.366949 0.920404 O\n0.999564 0.211593 0.437616 O\n",
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{
"id": "jvasp-97442",
"created_at": "2022-09-04T14:35:57.457844Z",
"updated_at": "2022-09-04T14:35:57.457867Z",
"structure_string": "K4 Nd2 P10 O30\n1.0\n7.139993 0.062743 -0.048993\n-2.229532 6.783261 -0.048993\n0.001858 0.002590 13.275479\nK Nd P O\n4 2 10 30\ndirect\n0.446302 0.196282 0.944767 K\n0.297986 0.687701 0.747480 K\n0.196282 0.446302 0.444767 K\n0.687701 0.297986 0.247480 K\n0.903354 0.097216 0.748170 Nd\n0.097217 0.903354 0.248170 Nd\n0.995130 0.385684 0.993686 P\n0.040289 0.814605 0.968223 P\n0.558598 0.806852 0.156787 P\n0.806852 0.558598 0.656787 P\n0.237455 0.435501 0.175752 P\n0.814604 0.040288 0.468223 P\n0.435502 0.237454 0.675752 P\n0.610705 0.756608 0.938965 P\n0.385684 0.995130 0.493686 P\n0.756608 0.610704 0.438965 P\n0.476576 0.562259 0.907548 O\n0.560218 0.117334 0.713574 O\n0.914874 0.440918 0.712576 O\n0.131968 0.923975 0.062131 O\n0.092436 0.612161 0.960442 O\n0.361859 0.177058 0.562355 O\n0.729501 0.808321 0.483233 O\n0.530377 0.843289 0.038556 O\n0.612161 0.092436 0.460442 O\n0.923975 0.131967 0.562131 O\n0.921493 0.650835 0.364512 O\n0.843289 0.530377 0.538556 O\n-0.004708 0.265875 0.901322 O\n0.562260 0.476575 0.407548 O\n0.349640 0.811887 0.553267 O\n0.465616 0.569354 0.165311 O\n0.440918 0.914874 0.212576 O\n0.650836 0.921493 0.864512 O\n0.245675 0.258418 0.233480 O\n0.852066 0.770877 0.684292 O\n0.811887 0.349639 0.053267 O\n0.117334 0.560218 0.213574 O\n0.808321 0.729500 0.983233 O\n0.177058 0.361859 0.062355 O\n0.569354 0.465616 0.665311 O\n0.092394 0.913782 0.868378 O\n0.913781 0.092393 0.368378 O\n0.770878 0.852066 0.184292 O\n0.265875 -0.004708 0.401322 O\n0.258419 0.245675 0.733480 O\n",
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{
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"structure_string": "Pr1 Al8 Fe4\n1.0\n-0.000000 -0.000000 -5.062447\n4.399683 4.399683 2.531225\n4.399683 -4.399683 -2.531225\nPr Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.225070 0.225070 Al\n0.274929 0.774929 0.225071 Al\n-0.000000 0.342348 0.342348 Al\n0.657653 0.657653 0.342348 Al\n0.342347 0.342348 0.657653 Al\n0.000000 0.657653 0.657653 Al\n0.725072 0.225071 0.774929 Al\n0.500000 0.774929 0.774929 Al\n0.000001 0.500000 0.000000 Fe\n0.500001 0.500000 -0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.499999 0.000000 0.500000 Fe\n",
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"volume": 195.98970445313802,
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"formula_full": "Pr1 Al8 Fe4",
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"formula_anonymous": "AB4C8",
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"spacegroup": 139
}
]
}