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{
"id": "jvasp-106347",
"created_at": "2022-09-04T14:38:18.202531Z",
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"structure_string": "Na1 La1 Ru2 O6\n1.0\n4.794105 0.000000 2.767878\n1.598035 4.519926 2.767878\n0.000000 0.000000 5.535756\nNa La Ru O\n1 1 2 6\ndirect\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Ru\n0.750001 0.750001 0.750000 Ru\n0.500001 0.500000 -0.000000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
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{
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"structure_string": "Sr2 Y2 Co2 O8\n1.0\n3.584498 0.004411 -1.059301\n-0.636030 7.139522 -2.122864\n-0.008174 -0.004901 6.566946\nSr Y Co O\n2 2 2 8\ndirect\n0.643359 0.321681 0.286725 Sr\n0.643379 0.821677 0.286717 Sr\n0.363333 0.681613 0.726505 Y\n0.363180 0.181607 0.726512 Y\n0.007168 0.003586 0.014326 Co\n0.007151 0.503583 0.014313 Co\n0.840723 0.420404 0.681483 O\n0.840758 0.920382 0.681487 O\n0.174129 0.587056 0.348230 O\n0.174103 0.087060 0.348245 O\n0.485677 0.492824 0.971358 O\n0.485690 0.992836 0.971378 O\n0.985753 0.742847 0.971375 O\n0.985609 0.242841 0.971356 O\n",
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{
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"updated_at": "2022-09-04T14:38:18.197446Z",
"structure_string": "Li1 Mn2 P2 O8\n1.0\n2.562411 1.487347 -3.914036\n-2.562411 4.182149 0.203736\n5.109736 2.687328 4.106350\nLi Mn P O\n1 2 2 8\ndirect\n0.495535 0.495535 0.000000 Li\n0.959826 0.959827 0.000000 Mn\n0.548530 0.548530 0.500000 Mn\n0.479571 0.016694 0.249494 P\n0.016694 0.479571 0.750506 P\n0.564119 0.712472 0.239207 O\n0.636999 0.152084 0.075981 O\n0.147885 0.568866 0.562933 O\n0.172696 0.044727 0.220740 O\n0.044727 0.172696 0.779260 O\n0.568866 0.147885 0.437067 O\n0.152084 0.636999 0.924020 O\n0.712472 0.564119 0.760794 O\n",
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{
"id": "jvasp-97811",
"created_at": "2022-09-04T14:38:18.147648Z",
"updated_at": "2022-09-04T14:38:18.147668Z",
"structure_string": "V8 Cd4 P8 O36\n1.0\n6.363770 0.000000 0.000000\n-0.000000 7.273818 0.000000\n0.000000 0.000000 14.408958\nV Cd P O\n8 4 8 36\ndirect\n0.000000 0.500000 0.500000 V\n0.500001 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.845899 0.619572 V\n0.250000 0.654101 0.119572 V\n0.749999 0.345899 0.880429 V\n0.500001 0.000000 0.000000 V\n0.749999 0.154101 0.380429 V\n0.250000 0.129999 0.220849 Cd\n0.749999 0.870001 0.779151 Cd\n0.749999 0.629998 0.279151 Cd\n0.250000 0.370001 0.720849 Cd\n0.749999 0.634458 0.067963 P\n0.749999 0.865541 0.567963 P\n0.250000 0.134458 0.432037 P\n0.250000 0.365541 0.932037 P\n0.250000 0.883182 0.807501 P\n0.749999 0.116817 0.192499 P\n0.749999 0.383183 0.692499 P\n0.250000 0.616817 0.307501 P\n0.749999 0.491713 0.992720 O\n0.749999 0.957754 0.264916 O\n0.250000 0.508286 0.007280 O\n0.250000 0.991714 0.507280 O\n0.749999 0.008286 0.492720 O\n0.749999 0.542245 0.764916 O\n0.250000 0.457755 0.235084 O\n0.250000 0.042245 0.735084 O\n0.048649 0.612852 0.369164 O\n0.059414 0.123840 0.365523 O\n0.548648 0.387147 0.630836 O\n0.951350 0.112853 0.130836 O\n0.451351 0.887147 0.869164 O\n0.951350 0.387147 0.630836 O\n0.451351 0.612852 0.369164 O\n0.048649 0.887147 0.869164 O\n0.548648 0.112853 0.130836 O\n0.250000 0.328668 0.478337 O\n0.749999 0.671333 0.521663 O\n0.749999 0.828667 0.021663 O\n0.250000 0.171332 0.978337 O\n0.440586 0.376161 0.865523 O\n0.749999 0.131738 0.946768 O\n0.250000 0.631738 0.553232 O\n0.749999 0.368262 0.446768 O\n0.749999 0.208430 0.754835 O\n0.250000 0.791571 0.245165 O\n0.250000 0.708430 0.745165 O\n0.749999 0.291570 0.254835 O\n0.440586 0.123840 0.365523 O\n0.940585 0.876161 0.634478 O\n0.559415 0.623840 0.134477 O\n0.059414 0.376161 0.865523 O\n0.559415 0.876161 0.634478 O\n0.250000 0.868263 0.053232 O\n0.940585 0.623840 0.134477 O\n",
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{
"id": "jvasp-9896",
"created_at": "2022-09-04T14:38:18.128703Z",
"updated_at": "2022-09-04T14:38:18.128714Z",
"structure_string": "Ti1 Zn2 W1 O6\n1.0\n5.222283 0.363922 0.223446\n2.301970 4.706805 -0.037705\n2.301774 1.827745 4.653864\nTi Zn W O\n1 2 1 6\ndirect\n0.522242 0.482193 0.493569 Ti\n0.252714 0.212661 0.302180 Zn\n0.770210 0.730144 0.749681 Zn\n0.020751 -0.019299 -0.001946 W\n0.900843 0.607776 0.241877 O\n0.142932 0.355181 0.740835 O\n0.647851 0.229731 0.241861 O\n0.781271 0.102881 0.740862 O\n0.269808 0.860771 0.241872 O\n0.395226 0.741261 0.740858 O\n",
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"spacegroup": 146
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{
"id": "jvasp-119265",
"created_at": "2022-09-04T14:38:28.838754Z",
"updated_at": "2022-09-04T14:38:28.838776Z",
"structure_string": "Li6 Ni4 Sn2 O12\n1.0\n5.873405 0.002175 1.361734\n3.240652 5.799416 -0.597930\n0.000067 0.054989 6.658022\nLi Ni Sn O\n6 4 2 12\ndirect\n0.750220 0.833392 0.335060 Li\n0.249779 0.833279 0.331609 Li\n0.753466 0.500009 0.974805 Li\n0.243256 0.525991 0.981061 Li\n0.756740 0.140679 0.685605 Li\n0.246525 0.166658 0.691860 Li\n0.510563 0.984298 0.993158 Ni\n0.489438 0.682370 0.673508 Ni\n0.005651 0.990377 0.994001 Ni\n0.994349 0.676292 0.672665 Ni\n0.000000 0.333334 0.333333 Sn\n0.500002 0.333333 0.333332 Sn\n0.864748 0.095906 0.351027 O\n0.647976 0.229454 0.006755 O\n0.121245 0.225521 0.006405 O\n0.878758 0.441147 0.660260 O\n0.352024 0.437216 0.659910 O\n0.646937 0.895431 0.675084 O\n0.122147 0.893959 0.669230 O\n0.877852 0.772711 -0.002564 O\n0.353066 0.771236 0.991581 O\n0.628365 0.578036 0.330468 O\n0.135251 0.570765 0.315639 O\n0.371634 0.088633 0.336198 O\n",
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{
"id": "jvasp-97925",
"created_at": "2022-09-04T14:38:12.064087Z",
"updated_at": "2022-09-04T14:38:12.064110Z",
"structure_string": "Mn2 Ag8 Sb4 S12\n1.0\n6.666200 0.000000 -0.273105\n0.000000 7.980418 0.000000\n0.061037 0.000000 10.563819\nMn Ag Sb S\n2 8 4 12\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.737698 0.466626 0.974230 Ag\n0.427841 0.807156 0.676273 Ag\n0.072160 0.307156 0.823727 Ag\n0.572160 0.192845 0.323727 Ag\n0.927840 0.692845 0.176274 Ag\n0.237698 0.033374 0.474229 Ag\n0.262302 0.533374 0.025771 Ag\n0.762302 0.966626 0.525771 Ag\n0.532074 0.357097 0.691096 Sb\n0.032074 0.142903 0.191095 Sb\n0.467926 0.642903 0.308905 Sb\n0.967926 0.857097 0.808905 Sb\n0.848133 0.241051 0.606671 S\n0.348132 0.258950 0.106671 S\n0.151868 0.758950 0.393330 S\n0.329018 0.329048 0.484939 S\n0.170982 0.829048 0.015062 S\n0.670983 0.670952 0.515062 S\n0.829018 0.170952 0.984939 S\n0.124470 0.596514 0.719034 S\n0.375531 0.096514 0.780966 S\n0.875531 0.403486 0.280966 S\n0.651868 0.741051 0.893330 S\n0.624469 0.903486 0.219034 S\n",
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{
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"created_at": "2022-09-04T14:38:11.296165Z",
"updated_at": "2022-09-04T14:38:11.296195Z",
"structure_string": "La1 Cu1 Si2 Ni1\n1.0\n3.853388 -0.024157 -4.170308\n-0.607483 3.805279 -4.170308\n0.020738 0.024157 5.677996\nLa Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.250001 0.750000 0.500001 Cu\n0.627762 0.627761 -0.000000 Si\n0.372239 0.372238 -0.000000 Si\n0.750001 0.250000 0.500000 Ni\n",
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{
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"created_at": "2022-09-04T14:38:11.278591Z",
"updated_at": "2022-09-04T14:38:11.278626Z",
"structure_string": "Na4 Mn4 P4 O16\n1.0\n5.110895 0.000000 0.000000\n-0.000000 6.897300 0.000000\n0.000000 0.000000 9.154197\nNa Mn P O\n4 4 4 16\ndirect\n0.025393 0.250000 0.648425 Na\n0.525393 0.750000 0.851575 Na\n0.974608 0.750000 0.351575 Na\n0.474607 0.250000 0.148425 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.470417 0.750000 0.176067 P\n0.970418 0.250000 0.323933 P\n0.529583 0.250000 0.823933 P\n0.029583 0.750000 0.676068 P\n0.259471 0.250000 0.378665 O\n0.759471 0.750000 0.121335 O\n0.328245 0.567137 0.120262 O\n0.828245 0.432863 0.379738 O\n0.671756 0.067137 0.879738 O\n0.171755 0.932863 0.620262 O\n0.671756 0.432863 0.879738 O\n0.546647 0.250000 0.652380 O\n0.328245 0.932863 0.120262 O\n0.828245 0.067137 0.379738 O\n0.453354 0.750000 0.347620 O\n0.953354 0.250000 0.152380 O\n0.240529 0.250000 0.878666 O\n0.046647 0.750000 0.847620 O\n0.171755 0.567137 0.620262 O\n0.740530 0.750000 0.621335 O\n",
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],
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"formula_full": "Na4 Mn4 P4 O16",
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{
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"created_at": "2022-09-04T14:38:30.014287Z",
"updated_at": "2022-09-04T14:38:30.014314Z",
"structure_string": "In2 P2 H4 O10\n1.0\n5.455107 -0.005643 -0.022942\n-1.635469 5.321089 -0.018991\n-0.526353 -1.057879 6.483888\nIn P H O\n2 2 4 10\ndirect\n0.140429 0.732393 0.222265 In\n0.859573 0.267608 0.777736 In\n0.768632 0.124511 0.255245 P\n0.231369 0.875490 0.744756 P\n0.585989 0.628360 0.214320 H\n0.414012 0.371641 0.785681 H\n0.408133 0.353380 0.261660 H\n0.591869 0.646621 0.738341 H\n0.924840 0.229847 0.467881 O\n0.075162 0.770154 0.532120 O\n0.527131 0.930220 0.743873 O\n0.472870 0.069781 0.256128 O\n0.141456 0.661347 0.882649 O\n0.822980 0.879531 0.155855 O\n0.858545 0.338654 0.117352 O\n0.425492 0.538547 0.269768 O\n0.177022 0.120470 0.844145 O\n0.574509 0.461454 0.730232 O\n",
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},
{
"id": "jvasp-119371",
"created_at": "2022-09-04T14:38:31.732327Z",
"updated_at": "2022-09-04T14:38:31.732353Z",
"structure_string": "Li6 Ti1 Ni7 O16\n1.0\n5.836828 -0.076095 2.649463\n1.583983 6.046062 1.552852\n0.010520 -0.055767 7.721437\nLi Ti Ni O\n6 1 7 16\ndirect\n0.175066 0.319666 0.440110 Li\n0.945642 0.548323 0.196191 Li\n0.559572 0.934147 0.312051 Li\n0.456958 0.048775 0.682226 Li\n0.055617 0.455040 0.806320 Li\n0.670862 0.824870 0.933157 Li\n0.006541 0.020977 0.000531 Ti\n0.374281 0.619699 0.873152 Ni\n0.748885 0.251430 0.752727 Ni\n0.119656 0.871076 0.627955 Ni\n0.505139 0.501192 0.497679 Ni\n0.874748 0.120608 0.376658 Ni\n0.247190 0.750573 0.255391 Ni\n0.615832 0.370464 0.128056 Ni\n0.793402 0.988951 0.660409 O\n0.051404 0.731589 0.889490 O\n0.433033 0.363860 0.755269 O\n0.445070 0.771282 0.593079 O\n0.830525 0.385401 0.465745 O\n0.928158 0.858531 0.264061 O\n0.082037 0.152108 0.724604 O\n0.677485 0.082748 0.034731 O\n0.550377 0.234600 0.392846 O\n0.567875 0.644972 0.238934 O\n0.954057 0.289102 0.087396 O\n0.193251 0.004965 0.371643 O\n0.289147 0.491480 0.160767 O\n0.688803 0.505866 0.869554 O\n0.183408 0.593031 0.531842 O\n0.339836 0.886369 0.959073 O\n",
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"formula_full": "Li6 Ti1 Ni7 O16",
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{
"id": "jvasp-25831",
"created_at": "2022-09-04T14:38:29.632361Z",
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"structure_string": "K1 As4 Cl1 O6\n1.0\n2.659766 -4.606850 0.000000\n2.659766 4.606850 0.000000\n0.000000 -0.000000 8.796992\nK As Cl O\n1 4 1 6\ndirect\n0.000000 0.000000 0.500000 K\n0.666668 0.333334 0.794331 As\n0.333334 0.666668 0.794331 As\n0.333334 0.666668 0.205669 As\n0.666668 0.333334 0.205669 As\n0.000000 0.000000 0.000000 Cl\n0.500001 0.500001 0.680968 O\n0.500001 0.500001 0.319032 O\n0.000000 0.500000 0.680968 O\n0.500000 0.000000 0.680968 O\n0.000000 0.500000 0.319032 O\n0.500000 0.000000 0.319032 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"As",
"Cl",
"O"
],
"chemical_system": "As-Cl-K-O",
"density": 3.6220256591029423,
"density_atomic": 0.055663377104265915,
"volume": 215.5816018406894,
"volume_molar": 10.818856262924223,
"formula_full": "K1 As4 Cl1 O6",
"formula_reduced": "KAs4ClO6",
"formula_anonymous": "ABC4D6",
"energy_above_hull": 2.211507505625,
"spacegroup": 191
}
]
}