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{
"id": "jvasp-9675",
"created_at": "2022-09-04T14:38:10.899363Z",
"updated_at": "2022-09-04T14:38:10.899388Z",
"structure_string": "Ag4 C2 O6\n1.0\n0.000000 3.175327 -0.052875\n9.687641 0.000000 0.000000\n0.000000 -0.517951 -4.962261\nAg C O\n4 2 6\ndirect\n0.760301 0.429474 0.799172 Ag\n0.239700 0.929474 0.200829 Ag\n0.239700 0.570526 0.200829 Ag\n0.760301 0.070526 0.799172 Ag\n0.187809 0.250000 0.283947 C\n0.812192 0.750000 0.716054 C\n0.717108 0.865505 0.596027 O\n0.282893 0.365505 0.403974 O\n0.992914 0.250000 0.041770 O\n0.007087 0.750000 0.958231 O\n0.717108 0.634495 0.596027 O\n0.282893 0.134495 0.403974 O\n",
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{
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"structure_string": "Li4 Mn2 O6\n1.0\n4.864806 -0.000967 -0.820750\n-2.633774 4.090180 -0.820750\n-0.001993 -0.003654 5.008280\nLi Mn O\n4 2 6\ndirect\n0.338807 0.661194 0.500000 Li\n0.661195 0.338806 0.500000 Li\n0.500001 0.500000 0.000000 Li\n0.000001 0.000001 0.500000 Li\n0.167141 0.832860 0.000000 Mn\n0.832861 0.167139 0.000000 Mn\n0.068447 0.424262 0.774718 O\n0.575740 0.931554 0.225282 O\n0.779193 0.779192 0.771350 O\n0.220809 0.220809 0.228651 O\n0.424262 0.068446 0.774718 O\n0.931555 0.575739 0.225282 O\n",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
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{
"id": "jvasp-12384",
"created_at": "2022-09-04T14:38:06.285486Z",
"updated_at": "2022-09-04T14:38:06.285510Z",
"structure_string": "Rb4 Pb2 O6\n1.0\n6.117326 0.000000 0.000000\n0.000000 6.162082 -2.417757\n0.000000 -0.086343 6.618864\nRb Pb O\n4 2 6\ndirect\n0.267295 0.481573 0.807041 Rb\n0.767296 0.192959 0.518426 Rb\n0.767296 0.518427 0.192958 Rb\n0.267295 0.807042 0.481572 Rb\n0.741318 0.904442 0.904441 Pb\n0.241318 0.095558 0.095558 Pb\n0.659641 0.634280 0.634280 O\n0.159641 0.365720 0.365719 O\n0.002226 0.845319 0.107496 O\n0.502226 0.154681 0.892503 O\n0.002226 0.107497 0.845319 O\n0.502226 0.892503 0.154680 O\n",
"nsites": 12,
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"density": 5.701394513715443,
"density_atomic": 0.048343408058808934,
"volume": 248.22412158866013,
"volume_molar": 12.457005001952217,
"formula_full": "Rb4 Pb2 O6",
"formula_reduced": "Rb2PbO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.80677022,
"spacegroup": 36
},
{
"id": "jvasp-10251",
"created_at": "2022-09-04T14:38:10.951033Z",
"updated_at": "2022-09-04T14:38:10.951065Z",
"structure_string": "K4 S2 O6\n1.0\n2.982046 -5.165055 -0.000000\n2.982046 5.165055 -0.000000\n0.000000 0.000000 6.895519\nK S O\n4 2 6\ndirect\n0.666668 0.333334 0.672309 K\n0.333334 0.666668 0.327691 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.666668 0.333334 0.175933 S\n0.333334 0.666668 0.824067 S\n0.197239 0.394478 0.733767 O\n0.605524 0.802763 0.733767 O\n0.197239 0.802762 0.733767 O\n0.802762 0.197239 0.266233 O\n0.802763 0.605524 0.266233 O\n0.394478 0.197239 0.266233 O\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.05649304733925882,
"volume": 212.4155195228921,
"volume_molar": 10.65996798479487,
"formula_full": "K4 S2 O6",
"formula_reduced": "K2SO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-46254",
"created_at": "2022-09-04T14:38:05.252194Z",
"updated_at": "2022-09-04T14:38:05.252219Z",
"structure_string": "Li4 Cr2 O6\n1.0\n2.486201 4.292841 -0.001157\n-2.486201 4.292841 0.001157\n-1.688325 0.000000 4.727565\nLi Cr O\n4 2 6\ndirect\n0.499999 0.500001 0.499999 Li\n0.839881 0.839882 0.499999 Li\n0.160117 0.160119 0.499999 Li\n0.000000 0.000000 0.000000 Li\n0.332739 0.332739 -0.000000 Cr\n0.667261 0.667261 -0.000000 Cr\n0.279856 0.720144 0.769352 O\n0.076429 0.566055 0.225954 O\n0.433945 0.923571 0.225954 O\n0.923570 0.433946 0.774045 O\n0.566054 0.076430 0.774045 O\n0.720142 0.279857 0.230647 O\n",
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"volume": 100.89656039525099,
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"formula_full": "Li4 Cr2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
},
{
"id": "jvasp-10795",
"created_at": "2022-09-04T14:38:06.183775Z",
"updated_at": "2022-09-04T14:38:06.183802Z",
"structure_string": "Rb4 Ge2 S6\n1.0\n6.317179 -0.000000 2.735971\n2.760807 6.626100 2.286440\n-0.019765 0.005227 8.706596\nRb Ge S\n4 2 6\ndirect\n0.082266 0.199012 0.636455 Rb\n0.917735 0.800988 0.363545 Rb\n0.693745 0.428875 0.183635 Rb\n0.306256 0.571125 0.816364 Rb\n0.379646 0.053798 0.186911 Ge\n0.620355 0.946203 0.813089 Ge\n0.612793 0.181634 0.592781 S\n0.387208 0.818366 0.407219 S\n0.797740 0.630558 0.773965 S\n0.747091 0.000000 -0.000000 S\n0.252909 0.000000 -0.000000 S\n0.202261 0.369443 0.226035 S\n",
"nsites": 12,
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],
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"density": 3.0935092845203997,
"density_atomic": 0.032897869963181114,
"volume": 364.7652572470573,
"volume_molar": 18.305564362494913,
"formula_full": "Rb4 Ge2 S6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
},
{
"id": "jvasp-34700",
"created_at": "2022-09-04T14:38:12.174139Z",
"updated_at": "2022-09-04T14:38:12.174167Z",
"structure_string": "Na8 Pt4 O12\n1.0\n5.469389 -0.001368 -0.463668\n-2.793728 4.702054 -0.463668\n-0.021160 -0.037173 10.706085\nNa Pt O\n8 4 12\ndirect\n0.084707 0.915292 0.750000 Na\n0.159231 0.318739 -0.000085 Na\n0.915292 0.084707 0.250000 Na\n0.681260 0.840768 0.500085 Na\n0.840768 0.681260 0.000085 Na\n0.500000 -0.000000 -0.000000 Na\n0.318739 0.159232 0.499915 Na\n-0.000000 0.500000 0.500000 Na\n0.750530 0.249470 0.750000 Pt\n0.417463 0.582537 0.750000 Pt\n0.249469 0.750530 0.250000 Pt\n0.582536 0.417463 0.250000 Pt\n0.048979 0.240178 0.645026 O\n0.311870 0.480275 0.355023 O\n0.590787 0.119525 0.355142 O\n0.480275 0.311870 0.855023 O\n0.688130 0.519724 0.644977 O\n0.119525 0.590787 0.855142 O\n0.880474 0.409213 0.144858 O\n0.759822 0.951020 0.854975 O\n0.409213 0.880474 0.644858 O\n0.951020 0.759822 0.354974 O\n0.240177 0.048979 0.145025 O\n0.519724 0.688129 0.144977 O\n",
"nsites": 24,
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],
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"volume": 275.1027825744059,
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"formula_full": "Na8 Pt4 O12",
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{
"id": "jvasp-46407",
"created_at": "2022-09-04T14:38:06.023116Z",
"updated_at": "2022-09-04T14:38:06.023146Z",
"structure_string": "Na4 Mn2 O6\n1.0\n-5.222478 -0.000708 0.001383\n2.607448 4.521512 -0.005668\n-0.893624 -1.552844 -5.324078\nNa Mn O\n4 2 6\ndirect\n0.499354 0.996581 0.500467 Na\n0.184970 0.339353 0.500400 Na\n0.813720 0.653761 0.500408 Na\n0.499339 0.496507 0.000425 Na\n0.834084 0.163883 0.000432 Mn\n0.164594 0.829130 0.000428 Mn\n0.123118 0.564453 0.200779 O\n0.875564 0.428566 0.800080 O\n0.499348 0.803188 0.799673 O\n0.875546 0.940668 0.200779 O\n0.123131 0.052349 0.800080 O\n0.499331 0.189828 0.201179 O\n",
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"formula_full": "Na4 Mn2 O6",
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"spacegroup": 12
},
{
"id": "jvasp-109374",
"created_at": "2022-09-04T14:38:05.664257Z",
"updated_at": "2022-09-04T14:38:05.664286Z",
"structure_string": "Pr2 U1 P3\n1.0\n5.312819 0.003179 -4.791948\n-0.521744 3.889803 -5.982143\n0.000354 -0.003179 7.154635\nPr U P\n2 1 3\ndirect\n0.668398 0.668397 0.000000 Pr\n0.331603 0.331603 0.000000 Pr\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 P\n0.154520 0.654519 0.500000 P\n0.845481 0.345480 0.500000 P\n",
"nsites": 6,
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"formula_full": "Pr2 U1 P3",
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"spacegroup": 71
},
{
"id": "jvasp-110272",
"created_at": "2022-09-04T14:38:16.642768Z",
"updated_at": "2022-09-04T14:38:16.642787Z",
"structure_string": "Ce2 Fe1 Si3\n1.0\n4.043833 -0.000000 0.000000\n-2.021917 3.502062 0.000000\n0.000000 0.000000 8.182770\nCe Fe Si\n2 1 3\ndirect\n0.666666 0.333333 0.236707 Ce\n0.666666 0.333333 0.763293 Ce\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Si\n0.333332 0.666666 -0.000000 Si\n0.333332 0.666666 0.500000 Si\n",
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"formula_full": "Ce2 Fe1 Si3",
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},
{
"id": "jvasp-52343",
"created_at": "2022-09-04T14:38:06.853428Z",
"updated_at": "2022-09-04T14:38:06.853450Z",
"structure_string": "Li8 Bi4 O12\n1.0\n5.758876 -0.000000 0.142569\n-2.879438 4.867504 -0.071284\n-1.657001 0.000000 10.138724\nLi Bi O\n8 4 12\ndirect\n0.091487 0.806875 0.505121 Li\n-0.000000 0.500000 0.000000 Li\n0.094780 0.189561 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.715388 0.806875 0.994879 Li\n0.284612 0.193124 0.005121 Li\n0.905220 0.810438 0.750000 Li\n0.908513 0.193124 0.494879 Li\n0.573058 0.146114 0.750000 Bi\n0.759499 0.518998 0.250000 Bi\n0.240501 0.481001 0.750000 Bi\n0.426942 0.853885 0.250000 Bi\n0.755577 0.221949 0.128937 O\n0.032748 0.837752 0.123904 O\n0.244423 0.778050 0.871063 O\n0.092764 0.509606 0.372085 O\n0.533627 0.778050 0.628937 O\n0.194994 0.162247 0.623904 O\n0.583158 0.490393 0.872085 O\n0.416842 0.509606 0.127916 O\n0.805006 0.837752 0.376096 O\n0.466373 0.221949 0.371063 O\n0.907236 0.490393 0.627915 O\n0.967252 0.162247 0.876096 O\n",
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},
{
"id": "jvasp-13384",
"created_at": "2022-09-04T14:38:06.387651Z",
"updated_at": "2022-09-04T14:38:06.387681Z",
"structure_string": "Na12 Au4 O8\n1.0\n9.722332 0.000000 0.000000\n0.000000 9.722332 0.000000\n0.000000 0.000000 4.589024\nNa Au O\n12 4 8\ndirect\n0.658108 0.658108 0.500000 Na\n0.013240 0.348684 0.500000 Na\n0.341891 0.341891 0.500000 Na\n0.841891 0.158108 0.000000 Na\n0.486759 0.848684 0.000000 Na\n0.513240 0.151316 0.000000 Na\n0.158108 0.841891 0.000000 Na\n0.348684 0.013240 0.500000 Na\n0.848684 0.486759 0.000000 Na\n0.986759 0.651316 0.500000 Na\n0.151316 0.513240 0.000000 Na\n0.651316 0.986759 0.500000 Na\n0.667171 0.332829 0.500000 Au\n0.167171 0.167171 0.000000 Au\n0.832828 0.832828 0.000000 Au\n0.332829 0.667171 0.500000 Au\n0.016387 0.310209 0.000000 O\n0.310209 0.016387 0.000000 O\n0.689791 0.983613 0.000000 O\n0.483613 0.810209 0.500000 O\n0.516387 0.189791 0.500000 O\n0.189791 0.516387 0.500000 O\n0.983613 0.689791 0.000000 O\n0.810209 0.483613 0.500000 O\n",
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}
]
}