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{
"id": "jvasp-116983",
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{
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{
"id": "jvasp-116971",
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"updated_at": "2022-09-04T14:38:46.842837Z",
"structure_string": "Y16 Mg4 Rh4\n1.0\n8.380235 0.000000 4.838331\n2.793412 7.900961 4.838331\n-0.000000 -0.000000 9.676662\nY Mg Rh\n16 4 4\ndirect\n0.596937 0.596937 0.596937 Y\n0.185175 0.185175 0.814825 Y\n0.814824 0.814825 0.185175 Y\n0.185175 0.814825 0.185175 Y\n0.814824 0.185175 0.814825 Y\n0.185175 0.814825 0.814825 Y\n0.062120 0.062120 0.437880 Y\n0.437880 0.437880 0.062120 Y\n0.814824 0.185175 0.185175 Y\n0.437880 0.062120 0.437880 Y\n0.437880 0.062120 0.062120 Y\n0.062119 0.437880 0.437880 Y\n0.209189 0.596937 0.596937 Y\n0.596937 0.209189 0.596937 Y\n0.596937 0.596937 0.209189 Y\n0.062119 0.437880 0.062120 Y\n0.829738 0.829739 0.829739 Mg\n0.829738 0.829739 0.510782 Mg\n0.829738 0.510782 0.829739 Mg\n0.510782 0.829739 0.829739 Mg\n0.391636 0.825091 0.391637 Rh\n0.391636 0.391636 0.391637 Rh\n0.391636 0.391636 0.825091 Rh\n0.825091 0.391636 0.391637 Rh\n",
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{
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"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n7.921025 0.015328 0.000000\n0.008192 7.921036 0.000000\n0.000000 0.000000 5.231828\nSr Pr Al O\n2 2 6 14\ndirect\n0.160711 0.839288 0.490949 Sr\n0.839288 0.160713 0.490949 Sr\n0.662316 0.662316 0.509700 Pr\n0.337685 0.337685 0.509700 Pr\n0.357564 0.642436 0.039065 Al\n0.855635 0.855636 0.961379 Al\n0.642436 0.357564 0.039065 Al\n0.144365 0.144365 0.961379 Al\n0.500000 0.000000 0.999180 Al\n-0.000000 0.500000 0.999180 Al\n0.833907 0.418622 0.189408 O\n0.338808 0.091478 0.805085 O\n0.091478 0.338808 0.805085 O\n0.581379 0.166094 0.189408 O\n0.908522 0.661192 0.805085 O\n0.418622 0.833907 0.189408 O\n0.849218 0.849219 0.294031 O\n0.000000 0.000000 0.836617 O\n0.150782 0.150782 0.294031 O\n0.631941 0.368059 0.704544 O\n0.661192 0.908523 0.805085 O\n0.368059 0.631942 0.704544 O\n0.500000 0.500000 0.187720 O\n0.166094 0.581379 0.189408 O\n",
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{
"id": "jvasp-117150",
"created_at": "2022-09-04T14:38:46.819980Z",
"updated_at": "2022-09-04T14:38:46.820002Z",
"structure_string": "Ba2 Np2 P4 O16\n1.0\n6.750113 -0.016068 1.387727\n4.591308 4.948149 1.387727\n-0.020205 -0.008787 9.464177\nBa Np P O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000001 0.500000 Ba\n0.184198 0.815802 0.250000 Np\n0.815802 0.184197 0.750001 Np\n0.649210 0.173009 0.111000 P\n0.826990 0.350789 0.389001 P\n0.350789 0.826990 0.889001 P\n0.173010 0.649210 0.611000 P\n0.843094 0.404425 0.536597 O\n0.595574 0.156905 0.963405 O\n0.215739 0.845853 0.589961 O\n0.154147 0.784261 0.910040 O\n0.784261 0.154146 0.410040 O\n0.845853 0.215738 0.089961 O\n0.408100 0.372476 0.684887 O\n0.899227 0.795341 0.705092 O\n0.591900 0.627523 0.315115 O\n0.372477 0.408100 0.184886 O\n0.404426 0.843094 0.036596 O\n0.204658 0.100772 0.794910 O\n0.100773 0.204658 0.294909 O\n0.795342 0.899227 0.205092 O\n0.627523 0.591900 0.815115 O\n0.156906 0.595574 0.463405 O\n",
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{
"id": "jvasp-54874",
"created_at": "2022-09-04T14:38:35.614320Z",
"updated_at": "2022-09-04T14:38:35.614353Z",
"structure_string": "Er16 In4 Rh4\n1.0\n8.227771 -0.000000 4.750306\n2.742591 7.757216 4.750306\n0.000000 0.000000 9.500612\nEr In Rh\n16 4 4\ndirect\n0.189469 0.810531 0.189470 Er\n0.810530 0.189470 0.189470 Er\n0.437708 0.062292 0.437708 Er\n0.189469 0.810531 0.810531 Er\n0.650046 0.650046 0.049863 Er\n0.650046 0.650046 0.650046 Er\n0.650046 0.049862 0.650046 Er\n0.810530 0.189470 0.810531 Er\n0.437708 0.437708 0.062292 Er\n0.062292 0.437708 0.062292 Er\n0.810530 0.810531 0.189470 Er\n0.049862 0.650046 0.650046 Er\n0.437708 0.062292 0.062292 Er\n0.062292 0.437708 0.437708 Er\n0.062292 0.062292 0.437708 Er\n0.189469 0.189470 0.810530 Er\n0.751107 0.416298 0.416298 In\n0.416297 0.751108 0.416298 In\n0.416297 0.416298 0.751107 In\n0.416297 0.416298 0.416298 In\n0.857588 0.857589 0.427236 Rh\n0.427235 0.857589 0.857589 Rh\n0.857588 0.427236 0.857589 Rh\n0.857588 0.857589 0.857589 Rh\n",
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{
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"updated_at": "2022-09-04T14:38:35.624364Z",
"structure_string": "Tl2 In10 S12\n1.0\n0.000000 8.897689 -0.007781\n3.970540 0.000000 0.000000\n0.000000 -1.519241 -17.608886\nTl In S\n2 10 12\ndirect\n0.379542 0.750000 0.783626 Tl\n0.620458 0.250000 0.216374 Tl\n0.303456 0.750000 0.994910 In\n0.889648 0.250000 0.886918 In\n0.110353 0.750000 0.113082 In\n0.965913 0.250000 0.382882 In\n0.696544 0.250000 0.005090 In\n0.232191 0.250000 0.313291 In\n0.767810 0.750000 0.686709 In\n0.343125 0.250000 0.544953 In\n0.656875 0.750000 0.455047 In\n0.034088 0.750000 0.617119 In\n0.466578 0.250000 0.412128 S\n0.533423 0.750000 0.587873 S\n0.406757 0.250000 0.924705 S\n0.593243 0.750000 0.075295 S\n0.692597 0.250000 0.766861 S\n0.836889 0.250000 0.506217 S\n0.163111 0.750000 0.493783 S\n0.202115 0.250000 0.669374 S\n0.797885 0.750000 0.330626 S\n0.056154 0.750000 0.866890 S\n0.307404 0.750000 0.233139 S\n0.943846 0.250000 0.133110 S\n",
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{
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"created_at": "2022-09-04T14:38:41.428481Z",
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"structure_string": "Co8 O12 F4\n1.0\n5.234742 -0.002085 0.261848\n1.656029 4.965893 0.261848\n-0.069486 -0.050055 8.471573\nCo O F\n8 12 4\ndirect\n0.136634 0.136635 0.361150 Co\n0.863365 0.863366 0.638850 Co\n0.755081 0.755082 0.262663 Co\n0.499999 0.500001 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.392301 0.392301 0.133499 Co\n0.607698 0.607700 0.866501 Co\n0.244917 0.244919 0.737337 Co\n0.547540 0.939491 0.754900 O\n0.302389 0.697611 0.000000 O\n0.697610 0.302390 0.000000 O\n0.939489 0.547542 0.754900 O\n0.452458 0.060511 0.245100 O\n0.023376 0.023377 0.778012 O\n0.976623 0.976624 0.221988 O\n0.534795 0.534796 0.283065 O\n0.721925 0.721926 0.481113 O\n0.465204 0.465205 0.716935 O\n0.060510 0.452459 0.245100 O\n0.278074 0.278075 0.518887 O\n0.233161 0.233163 0.972313 F\n0.194316 0.805684 0.500000 F\n0.805683 0.194317 0.500000 F\n0.766838 0.766838 0.027688 F\n",
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{
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"created_at": "2022-09-04T14:38:35.486535Z",
"updated_at": "2022-09-04T14:38:35.486564Z",
"structure_string": "Zn7 Sb8 Ru9\n1.0\n-0.000000 6.014689 6.014689\n6.014689 -0.000000 6.014689\n6.014689 6.014689 -0.000000\nZn Sb Ru\n7 8 9\ndirect\n0.500000 0.000000 -0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.250000 Sb\n0.725637 0.725637 0.274362 Sb\n0.725637 0.274362 0.725637 Sb\n0.274362 0.725637 0.274362 Sb\n0.274362 0.725637 0.725637 Sb\n0.725637 0.274362 0.274362 Sb\n0.274362 0.274362 0.725637 Sb\n0.370317 0.876561 0.876561 Ru\n0.123440 0.123440 0.123440 Ru\n0.123440 0.123440 0.629682 Ru\n0.629682 0.123440 0.123440 Ru\n0.123440 0.629682 0.123440 Ru\n0.876561 0.876561 0.876561 Ru\n0.876561 0.876561 0.370317 Ru\n0.876561 0.370317 0.876561 Ru\n0.500000 0.500000 0.500000 Ru\n",
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"updated_at": "2022-09-04T14:38:31.069902Z",
"structure_string": "Fe4 Te4 O12 F4\n1.0\n0.000000 5.093194 0.016154\n5.051628 0.000000 0.000000\n0.000000 -3.508440 -12.469576\nFe Te O F\n4 4 12 4\ndirect\n0.110588 0.759797 0.073096 Fe\n0.889412 0.240203 0.926904 Fe\n0.889412 0.259797 0.426904 Fe\n0.110588 0.740203 0.573096 Fe\n0.319283 0.787173 0.830972 Te\n0.319283 0.712828 0.330972 Te\n0.680717 0.287173 0.669029 Te\n0.680717 0.212827 0.169029 Te\n0.063877 0.584066 0.201823 O\n0.936123 0.084066 0.298177 O\n0.867271 0.431296 0.569174 O\n0.132728 0.568705 0.430827 O\n0.550214 0.096876 0.837910 O\n0.936123 0.415935 0.798177 O\n0.449786 0.596876 0.662090 O\n0.867271 0.068704 0.069174 O\n0.063877 0.915935 0.701823 O\n0.132728 0.931296 0.930827 O\n0.550214 0.403124 0.337910 O\n0.449785 0.903124 0.162090 O\n0.247981 0.067542 0.515446 F\n0.247981 0.432458 0.015446 F\n0.752019 0.567542 0.984555 F\n0.752019 0.932459 0.484554 F\n",
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{
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"created_at": "2022-09-04T14:38:42.112305Z",
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"structure_string": "Sr4 P4 O16\n1.0\n6.648433 -0.075416 -1.160737\n-0.021545 7.159019 -0.700311\n-0.429025 0.652276 6.918537\nSr P O\n4 4 16\ndirect\n0.405108 0.347105 0.228069 Sr\n0.594891 0.652896 0.771931 Sr\n0.904772 0.153210 0.727915 Sr\n0.095228 0.846791 0.272085 Sr\n0.604975 0.840897 0.301874 P\n0.395025 0.159103 0.698126 P\n0.895105 0.341116 0.198520 P\n0.104894 0.658884 0.801480 P\n0.943925 0.504432 0.742805 O\n0.056075 0.495569 0.257195 O\n0.288611 0.596699 0.966986 O\n0.711389 0.403301 0.033014 O\n0.001889 0.826210 0.878811 O\n-0.001889 0.173791 0.121189 O\n0.556162 0.004345 0.756801 O\n0.497837 0.325600 0.620990 O\n0.306614 0.210765 0.877100 O\n0.693386 0.789236 0.122900 O\n0.806418 0.290448 0.377080 O\n0.502163 0.674400 0.379010 O\n0.210966 0.096625 0.533180 O\n0.789034 0.903376 0.466820 O\n0.443837 0.995655 0.243199 O\n0.193581 0.709552 0.622920 O\n",
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],
"chemical_system": "O-P-Sr",
"density": 3.6891178423418567,
"density_atomic": 0.07300362960594266,
"volume": 328.75077759210956,
"volume_molar": 8.24909774007974,
"formula_full": "Sr4 P4 O16",
"formula_reduced": "SrPO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.7978626350000009,
"spacegroup": 14
},
{
"id": "jvasp-40197",
"created_at": "2022-09-04T14:38:36.035154Z",
"updated_at": "2022-09-04T14:38:36.035175Z",
"structure_string": "Ca6 Sn4 S14\n1.0\n-0.000000 0.000000 -6.915922\n0.000000 -7.083848 0.000000\n-11.790347 3.541923 -0.000000\nCa Sn S\n6 4 14\ndirect\n0.250000 0.201461 0.000000 Ca\n0.750000 0.798539 0.000000 Ca\n0.250000 0.403308 0.370236 Ca\n0.750000 0.966928 0.370236 Ca\n0.750000 0.596693 0.629764 Ca\n0.250000 0.033073 0.629764 Ca\n0.250000 0.841328 0.207950 Sn\n0.750000 0.366623 0.207950 Sn\n0.750000 0.158673 0.792050 Sn\n0.250000 0.633378 0.792050 Sn\n0.500000 0.075531 0.151061 S\n0.000000 0.075531 0.151061 S\n0.000000 0.639062 0.278123 S\n0.500000 0.639062 0.278123 S\n0.000000 0.360939 0.721877 S\n0.500000 0.360939 0.721877 S\n0.750000 0.388214 0.000000 S\n0.750000 0.950335 0.588413 S\n0.750000 0.361921 0.411587 S\n0.250000 0.049666 0.411587 S\n0.000000 0.924470 0.848940 S\n0.250000 0.611786 0.000000 S\n0.250000 0.638080 0.588413 S\n0.500000 0.924470 0.848940 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.346859643256342,
"density_atomic": 0.041549455272366455,
"volume": 577.6249012814814,
"volume_molar": 14.493910258325773,
"formula_full": "Ca6 Sn4 S14",
"formula_reduced": "Ca3Sn2S7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.1983203883333335,
"spacegroup": 63
}
]
}