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"results": [
{
"id": "jvasp-88985",
"created_at": "2022-09-04T14:36:12.403728Z",
"updated_at": "2022-09-04T14:36:12.403750Z",
"structure_string": "Ba8 Cd4 Se12\n1.0\n4.528968 0.000000 0.000000\n0.000000 9.320019 0.000000\n0.000000 0.000000 18.039943\nBa Cd Se\n8 4 12\ndirect\n0.750000 0.575219 0.285460 Ba\n0.750000 0.075219 0.214540 Ba\n0.250000 0.924781 0.785460 Ba\n0.750000 0.740821 0.539699 Ba\n0.250000 0.759179 0.039699 Ba\n0.750000 0.240821 0.960301 Ba\n0.250000 0.259179 0.460301 Ba\n0.250000 0.424781 0.714540 Ba\n0.250000 0.874490 0.366451 Cd\n0.250000 0.374490 0.133549 Cd\n0.750000 0.125510 0.633549 Cd\n0.750000 0.625510 0.866451 Cd\n0.250000 0.485143 0.904213 Se\n0.750000 0.189676 0.777902 Se\n0.250000 0.810324 0.222098 Se\n0.750000 0.689676 0.722098 Se\n0.250000 0.115232 0.071969 Se\n0.750000 0.384768 0.571968 Se\n0.250000 0.615232 0.428031 Se\n0.750000 0.014857 0.404213 Se\n0.250000 0.985143 0.595787 Se\n0.750000 0.514857 0.095787 Se\n0.250000 0.310324 0.277902 Se\n0.750000 0.884769 0.928031 Se\n",
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{
"id": "jvasp-97488",
"created_at": "2022-09-04T14:36:12.104361Z",
"updated_at": "2022-09-04T14:36:12.104387Z",
"structure_string": "La4 Ga4 O12\n1.0\n5.551397 0.000000 0.000000\n-0.000000 5.554709 0.000000\n0.000000 0.000000 7.847768\nLa Ga O\n4 4 12\ndirect\n0.506437 0.529951 0.250000 La\n0.993564 0.029951 0.250000 La\n0.493563 0.470049 0.750000 La\n0.006437 0.970049 0.750000 La\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.926667 0.512372 0.750000 O\n0.426667 0.987628 0.250000 O\n0.718180 0.282433 0.460686 O\n0.718180 0.282433 0.039315 O\n0.218179 0.217567 0.960686 O\n0.781821 0.782433 0.460686 O\n0.281821 0.717567 0.539315 O\n0.281821 0.717567 0.960686 O\n0.781821 0.782433 0.039315 O\n0.218179 0.217567 0.539315 O\n0.073334 0.487628 0.250000 O\n0.573334 0.012372 0.750000 O\n",
"nsites": 20,
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"volume": 241.9968729626443,
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"formula_full": "La4 Ga4 O12",
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"spacegroup": 62
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{
"id": "jvasp-96042",
"created_at": "2022-09-04T14:36:12.105237Z",
"updated_at": "2022-09-04T14:36:12.105262Z",
"structure_string": "Ca4 Rh8 O16\n1.0\n3.143710 -0.000000 0.000000\n0.000000 9.062431 0.000000\n0.000000 0.000000 10.832246\nCa Rh O\n4 8 16\ndirect\n0.250000 0.734167 0.160372 Ca\n0.750000 0.265833 0.839628 Ca\n0.250000 0.234167 0.339628 Ca\n0.750000 0.765833 0.660372 Ca\n0.250000 0.552862 0.383358 Rh\n0.250000 0.052863 0.116642 Rh\n0.750000 0.947137 0.883358 Rh\n0.750000 0.907782 0.401634 Rh\n0.250000 0.092218 0.598366 Rh\n0.750000 0.407782 0.098366 Rh\n0.250000 0.592218 0.901634 Rh\n0.750000 0.447137 0.616643 Rh\n0.250000 0.807654 0.831593 O\n0.750000 0.192345 0.168407 O\n0.250000 0.587888 0.572955 O\n0.750000 0.617900 0.027261 O\n0.250000 0.382100 0.972740 O\n0.750000 0.117900 0.472739 O\n0.250000 0.882100 0.527261 O\n0.750000 0.543112 0.788408 O\n0.250000 0.456888 0.211592 O\n0.750000 0.043112 0.711593 O\n0.250000 0.956888 0.288408 O\n0.750000 0.912112 0.072955 O\n0.250000 0.087888 0.927045 O\n0.750000 0.412112 0.427045 O\n0.750000 0.692345 0.331593 O\n0.250000 0.307655 0.668407 O\n",
"nsites": 28,
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"volume": 308.60695097111625,
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"formula_full": "Ca4 Rh8 O16",
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"spacegroup": 62
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{
"id": "jvasp-96745",
"created_at": "2022-09-04T14:36:12.255100Z",
"updated_at": "2022-09-04T14:36:12.255122Z",
"structure_string": "Y4 Cr4 O12\n1.0\n5.250824 0.000000 0.000000\n0.000000 5.576132 0.000000\n0.000000 0.000000 7.560802\nY Cr O\n4 4 12\ndirect\n0.980873 0.070271 0.250000 Y\n0.519126 0.570271 0.250000 Y\n0.019127 0.929729 0.750000 Y\n0.480873 0.429729 0.750000 Y\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.891120 0.537010 0.750000 O\n0.391121 0.962990 0.250000 O\n0.691431 0.302971 0.444691 O\n0.691431 0.302971 0.055309 O\n0.191432 0.197029 0.944691 O\n0.808568 0.802971 0.444691 O\n0.308568 0.697029 0.555309 O\n0.308568 0.697029 0.944691 O\n0.808568 0.802971 0.055309 O\n0.191432 0.197029 0.555309 O\n0.108879 0.462990 0.250000 O\n0.608879 0.037010 0.750000 O\n",
"nsites": 20,
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"density_atomic": 0.09034448010404043,
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"formula_full": "Y4 Cr4 O12",
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{
"id": "jvasp-43763",
"created_at": "2022-09-04T14:36:12.607249Z",
"updated_at": "2022-09-04T14:36:12.607279Z",
"structure_string": "Mn4 P4 O16\n1.0\n4.761225 -0.000000 0.000000\n-0.000000 6.539136 0.000000\n0.000000 0.000000 8.561812\nMn P O\n4 4 16\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.537441 0.250000 0.179107 P\n0.962558 0.250000 0.679107 P\n0.037441 0.750000 0.320892 P\n0.462559 0.750000 0.820892 P\n0.770084 0.750000 0.873919 O\n0.428524 0.750000 0.635656 O\n0.729915 0.750000 0.373919 O\n0.071476 0.750000 0.135657 O\n0.314016 0.553965 0.876310 O\n0.185983 0.553965 0.376310 O\n0.814016 0.446036 0.623690 O\n0.571475 0.250000 0.364343 O\n0.928523 0.250000 0.864343 O\n0.270084 0.250000 0.626081 O\n0.185983 0.946036 0.376310 O\n0.229916 0.250000 0.126081 O\n0.814016 0.053965 0.623690 O\n0.685983 0.053965 0.123690 O\n0.685983 0.446036 0.123690 O\n0.314016 0.946036 0.876310 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Mn-O-P",
"density": 3.735366439000909,
"density_atomic": 0.09003398630060827,
"volume": 266.56600452931247,
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"formula_full": "Mn4 P4 O16",
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{
"id": "jvasp-96880",
"created_at": "2022-09-04T14:36:12.530646Z",
"updated_at": "2022-09-04T14:36:12.530667Z",
"structure_string": "Li12 H24 Rh4\n1.0\n8.450976 0.000000 0.000000\n-0.000000 4.733829 0.000000\n0.000000 0.000000 8.424524\nLi H Rh\n12 24 4\ndirect\n0.543182 0.250000 0.871822 Li\n0.276601 0.750000 0.745500 Li\n0.223399 0.250000 0.245500 Li\n0.723399 0.250000 0.254500 Li\n0.601116 0.750000 0.478760 Li\n0.101115 0.750000 0.021240 Li\n0.776601 0.750000 0.754499 Li\n0.898885 0.250000 0.978760 Li\n0.956819 0.750000 0.371822 Li\n0.456818 0.750000 0.128177 Li\n0.043182 0.250000 0.628177 Li\n0.398885 0.250000 0.521239 Li\n0.607244 0.005055 0.679306 H\n0.107243 0.494945 0.820693 H\n0.614500 0.250000 0.441694 H\n0.114499 0.250000 0.058306 H\n0.385501 0.750000 0.558306 H\n0.833545 0.250000 0.766633 H\n0.333545 0.250000 0.733366 H\n0.166456 0.750000 0.233366 H\n0.666456 0.750000 0.266633 H\n0.892757 0.994946 0.179306 H\n0.885501 0.750000 0.941694 H\n0.392757 0.505055 0.320694 H\n0.347075 0.498195 0.968443 H\n0.392757 0.994946 0.320694 H\n0.107243 0.005055 0.820693 H\n0.607244 0.494945 0.679306 H\n0.847075 0.001805 0.531556 H\n0.652925 -0.001805 0.031556 H\n0.152925 0.501805 0.468443 H\n0.652925 0.501805 0.031556 H\n0.152925 -0.001805 0.468443 H\n0.347075 0.001805 0.968443 H\n0.847075 0.498195 0.531556 H\n0.892757 0.505055 0.179306 H\n0.272997 0.750000 0.396172 Rh\n0.727003 0.250000 0.603828 Rh\n0.227003 0.250000 0.896172 Rh\n0.772997 0.750000 0.103828 Rh\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.5576383501783946,
"density_atomic": 0.118684822674424,
"volume": 337.0270865191241,
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"formula_full": "Li12 H24 Rh4",
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},
{
"id": "jvasp-87125",
"created_at": "2022-09-04T14:36:12.572300Z",
"updated_at": "2022-09-04T14:36:12.572309Z",
"structure_string": "Ba4 Cd4 S8\n1.0\n4.206779 -0.000000 0.000000\n-0.000000 7.324996 0.000000\n0.000000 0.000000 14.076393\nBa Cd S\n4 4 8\ndirect\n0.750000 0.634187 0.142579 Ba\n0.250000 0.365813 0.857421 Ba\n0.750000 0.134187 0.357421 Ba\n0.250000 0.865814 0.642579 Ba\n0.750000 0.877080 0.891601 Cd\n0.750000 0.377080 0.608398 Cd\n0.250000 0.122920 0.108398 Cd\n0.250000 0.622920 0.391602 Cd\n0.750000 0.742679 0.475366 S\n0.250000 0.257321 0.524633 S\n0.750000 0.242679 0.024633 S\n0.250000 0.757321 0.975366 S\n0.250000 0.897200 0.242304 S\n0.750000 0.602800 0.742304 S\n0.250000 0.397200 0.257696 S\n0.750000 0.102800 0.757696 S\n",
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"formula_full": "Ba4 Cd4 S8",
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{
"id": "jvasp-86684",
"created_at": "2022-09-04T14:36:12.756921Z",
"updated_at": "2022-09-04T14:36:12.756946Z",
"structure_string": "Nd4 Al4 Pt4\n1.0\n4.486273 0.000000 0.000000\n-0.000000 7.188129 0.000000\n0.000000 0.000000 7.870251\nNd Al Pt\n4 4 4\ndirect\n0.749999 0.472258 0.817655 Nd\n0.250000 0.027742 0.317655 Nd\n0.749999 0.972258 0.682345 Nd\n0.250000 0.527742 0.182345 Nd\n0.749999 0.852837 0.068340 Al\n0.250000 0.647163 0.568340 Al\n0.749999 0.352837 0.431660 Al\n0.250000 0.147163 0.931660 Al\n0.749999 0.716145 0.390445 Pt\n0.749999 0.216144 0.109555 Pt\n0.250000 0.283856 0.609555 Pt\n0.250000 0.783856 0.890445 Pt\n",
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"formula_full": "Nd4 Al4 Pt4",
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"spacegroup": 62
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{
"id": "jvasp-86364",
"created_at": "2022-09-04T14:36:12.898067Z",
"updated_at": "2022-09-04T14:36:12.898094Z",
"structure_string": "Ga4 Pd8\n1.0\n4.084069 0.000000 0.000000\n-0.000000 5.603906 0.000000\n0.000000 0.000000 7.870269\nGa Pd\n4 8\ndirect\n0.750000 0.706928 0.891539 Ga\n0.250000 0.293072 0.108461 Ga\n0.750000 0.206928 0.608461 Ga\n0.250000 0.793073 0.391539 Ga\n0.750000 0.662579 0.566526 Pd\n0.250000 0.337421 0.433474 Pd\n0.750000 0.162579 0.933474 Pd\n0.250000 0.837422 0.066526 Pd\n0.750000 0.541231 0.206091 Pd\n0.250000 0.458769 0.793909 Pd\n0.750000 0.041231 0.293909 Pd\n0.250000 0.958770 0.706091 Pd\n",
"nsites": 12,
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"volume": 180.1247906802853,
"volume_molar": 9.039473698685118,
"formula_full": "Ga4 Pd8",
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"formula_anonymous": "AB2",
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"spacegroup": 62
},
{
"id": "jvasp-99127",
"created_at": "2022-09-04T14:36:12.932251Z",
"updated_at": "2022-09-04T14:36:12.932285Z",
"structure_string": "K4 Li8 B4 O12\n1.0\n6.377296 -0.000000 0.000000\n-0.000000 6.474720 0.000000\n0.000000 0.000000 7.919134\nK Li B O\n4 8 4 12\ndirect\n0.750000 0.393553 0.997019 K\n0.750000 0.106447 0.497020 K\n0.250000 0.893553 0.502980 K\n0.250000 0.606447 0.002980 K\n0.540401 0.964938 0.859997 Li\n0.459599 0.035062 0.140003 Li\n0.040401 0.464938 0.640003 Li\n0.959600 0.964938 0.859997 Li\n0.959600 0.535062 0.359997 Li\n0.459599 0.464938 0.640003 Li\n0.040401 0.035062 0.140003 Li\n0.540401 0.535062 0.359997 Li\n0.750000 0.670077 0.656845 B\n0.250000 0.329923 0.343155 B\n0.750000 0.829923 0.156845 B\n0.250000 0.170077 0.843155 B\n0.441794 0.240575 0.785462 O\n0.441794 0.259425 0.285462 O\n0.941794 0.740575 0.714537 O\n0.750000 0.509092 0.537505 O\n0.250000 0.490908 0.462495 O\n0.058207 0.240575 0.785462 O\n0.941794 0.759425 0.214538 O\n0.558207 0.759425 0.214538 O\n0.750000 0.990908 0.037505 O\n0.058207 0.259425 0.285462 O\n0.250000 0.009092 0.962494 O\n0.558207 0.740575 0.714537 O\n",
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{
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"created_at": "2022-09-04T14:36:12.981403Z",
"updated_at": "2022-09-04T14:36:12.981434Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.897640 -0.000000 0.000000\n0.000000 5.920657 0.000000\n0.000000 0.000000 10.327011\nLi Ni As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.993660 0.750000 0.729239 Ni\n0.493660 0.250000 0.770761 Ni\n0.006340 0.250000 0.270761 Ni\n0.506340 0.750000 0.229239 Ni\n0.062219 0.750000 0.406578 As\n0.562219 0.250000 0.093422 As\n0.937781 0.250000 0.593422 As\n0.437781 0.750000 0.906578 As\n0.228383 0.975619 0.330683 O\n0.728383 0.024381 0.169317 O\n0.228383 0.524381 0.330683 O\n0.728383 0.475619 0.169317 O\n0.771617 0.024381 0.669317 O\n0.271617 0.975619 0.830683 O\n0.292870 0.750000 0.059382 O\n0.286720 0.250000 0.594324 O\n0.707130 0.250000 0.940618 O\n0.207130 0.750000 0.559382 O\n0.713280 0.750000 0.405676 O\n0.213280 0.250000 0.094324 O\n0.271617 0.524381 0.830683 O\n0.786720 0.750000 0.905676 O\n0.792870 0.250000 0.440618 O\n0.771617 0.475619 0.669317 O\n",
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"volume": 299.454884086192,
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"formula_full": "Li4 Ni4 As4 O16",
"formula_reduced": "LiNiAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-95336",
"created_at": "2022-09-04T14:36:13.029959Z",
"updated_at": "2022-09-04T14:36:13.029984Z",
"structure_string": "Y4 Si4 Ni4\n1.0\n4.170975 -0.000000 0.000000\n0.000000 6.911807 0.000000\n0.000000 0.000000 7.179058\nY Si Ni\n4 4 4\ndirect\n0.250000 0.491496 0.796784 Y\n0.749999 0.508505 0.203216 Y\n0.250000 0.991496 0.703216 Y\n0.749999 0.008504 0.296784 Y\n0.250000 0.805846 0.088261 Si\n0.749999 0.194154 0.911739 Si\n0.250000 0.305846 0.411739 Si\n0.749999 0.694155 0.588262 Si\n0.749999 0.810146 0.918248 Ni\n0.250000 0.189855 0.081752 Ni\n0.749999 0.310145 0.581752 Ni\n0.250000 0.689855 0.418248 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Y",
"density": 5.638278219485706,
"density_atomic": 0.05798085222568102,
"volume": 206.9648778754054,
"volume_molar": 10.386430224515841,
"formula_full": "Y4 Si4 Ni4",
"formula_reduced": "YSiNi",
"formula_anonymous": "ABC",
"energy_above_hull": 1.817255483333333,
"spacegroup": 62
}
]
}