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{
"id": "jvasp-86229",
"created_at": "2022-09-04T14:36:17.648647Z",
"updated_at": "2022-09-04T14:36:17.648671Z",
"structure_string": "Tl2 P2 Au2 Se6\n1.0\n6.458711 0.021447 -3.005196\n-3.883328 5.970670 -0.132130\n0.014311 -0.006659 8.347047\nTl P Au Se\n2 2 2 6\ndirect\n0.943249 0.285504 0.228752 Tl\n0.056750 0.714497 0.771248 Tl\n0.621613 0.030925 0.652539 P\n0.378386 0.969075 0.347461 P\n0.760394 0.760394 -0.000000 Au\n0.239606 0.239606 -0.000000 Au\n0.422924 0.764141 0.187065 Se\n0.518538 0.322455 0.327267 Se\n0.577075 0.235860 0.812935 Se\n0.481461 0.677545 0.672733 Se\n0.004812 0.808730 0.327267 Se\n0.995188 0.191271 0.672733 Se\n",
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{
"id": "jvasp-42629",
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"structure_string": "Li3 Ni4 O8\n1.0\n-2.874834 1.599395 4.720131\n-2.820360 4.925733 -0.013538\n-2.878277 -1.660961 -4.703083\nLi Ni O\n3 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.499999 0.500000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.956248 0.772401 0.728124 O\n0.005007 0.218600 0.752503 O\n0.473184 0.768501 0.708641 O\n0.473184 0.768501 0.264543 O\n0.526817 0.231498 0.735458 O\n0.526816 0.231498 0.291360 O\n-0.005006 0.781400 0.247497 O\n0.043752 0.227598 0.271877 O\n",
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"elements": [
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],
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"density": 4.734334744439788,
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"volume": 134.54248672962947,
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"formula_full": "Li3 Ni4 O8",
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"formula_anonymous": "A3B4C8",
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{
"id": "jvasp-94878",
"created_at": "2022-09-04T14:36:17.922642Z",
"updated_at": "2022-09-04T14:36:17.922652Z",
"structure_string": "Mn1 Cr2 S4\n1.0\n0.000000 3.107467 -0.000000\n0.105645 -0.000000 5.748185\n5.342501 -1.553734 -2.649229\nMn Cr S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.739998 0.685234 0.479994 Cr\n0.260004 0.314765 0.520007 Cr\n0.638663 0.976405 0.277323 S\n0.361340 0.023595 0.722677 S\n0.895568 0.563074 0.791133 S\n0.104435 0.436925 0.208867 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 4.952184534151534,
"density_atomic": 0.07269023584392001,
"volume": 96.29904097477898,
"volume_molar": 8.284662568616094,
"formula_full": "Mn1 Cr2 S4",
"formula_reduced": "Mn(CrS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.390531720197045,
"spacegroup": 12
},
{
"id": "jvasp-48342",
"created_at": "2022-09-04T14:36:17.861564Z",
"updated_at": "2022-09-04T14:36:17.861592Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.796279 -0.083475 0.008810\n-0.083475 4.796279 0.008810\n0.018835 0.018835 9.710743\nMn O F\n6 2 10\ndirect\n0.964012 0.964012 0.003356 Mn\n0.035990 0.035990 0.329977 Mn\n0.000001 0.000001 0.666667 Mn\n0.503516 0.503516 0.844900 Mn\n0.500001 0.500001 0.166667 Mn\n0.496486 0.496486 0.488434 Mn\n0.325987 0.325987 0.324759 O\n0.674015 0.674015 0.008574 O\n0.796769 0.203233 0.166667 F\n0.690558 0.690558 0.658819 F\n0.726247 0.726247 0.330896 F\n0.309444 0.309444 0.674513 F\n0.203233 0.796769 0.166667 F\n0.182115 0.787392 0.833844 F\n0.212610 0.817887 0.499490 F\n0.817887 0.212610 0.499490 F\n0.273755 0.273755 0.002437 F\n0.787392 0.182115 0.833844 F\n",
"nsites": 18,
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"elements": [
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"volume": 223.31948524752053,
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"formula_full": "Mn6 O2 F10",
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{
"id": "jvasp-94830",
"created_at": "2022-09-04T14:36:18.044148Z",
"updated_at": "2022-09-04T14:36:18.044175Z",
"structure_string": "Pr2 Fe2 Si2 C1\n1.0\n0.000000 -4.006512 -0.000000\n4.259324 -2.003256 -3.412120\n4.336133 -2.003256 3.621978\nPr Fe Si C\n2 2 2 1\ndirect\n0.441673 0.815069 0.301585 Pr\n0.558329 0.184930 0.698415 Pr\n0.807440 0.301024 0.084095 Fe\n0.192562 0.698975 0.915904 Fe\n0.817115 0.619064 0.746707 Si\n0.182887 0.380935 0.253292 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"Si",
"C"
],
"chemical_system": "C-Fe-Pr-Si",
"density": 6.331384708346315,
"density_atomic": 0.057809604673262655,
"volume": 121.08714528604187,
"volume_molar": 10.417197616273064,
"formula_full": "Pr2 Fe2 Si2 C1",
"formula_reduced": "Pr2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
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{
"id": "jvasp-32223",
"created_at": "2022-09-04T14:36:18.166490Z",
"updated_at": "2022-09-04T14:36:18.166528Z",
"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.556073 0.030858 2.750520\n1.166058 5.432422 2.750520\n0.072798 0.059165 6.481004\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199330 0.582253 0.280484 H\n0.417746 0.800669 0.719515 H\n0.800670 0.417746 0.719514 H\n0.674907 0.209815 0.766980 H\n0.790183 0.325094 0.233020 H\n0.731519 0.731518 0.842384 H\n0.209816 0.674905 0.766980 H\n0.181350 0.181351 0.452507 H\n0.818650 0.818651 0.547491 H\n0.268482 0.268481 0.157614 H\n0.325094 0.790184 0.233019 H\n0.582253 0.199330 0.280485 H\n0.276213 0.276212 0.826696 Cl\n0.723787 0.723787 0.173305 Cl\n0.715312 0.715310 0.704338 O\n0.284689 0.284688 0.295663 O\n0.834106 0.238999 0.739088 O\n0.761001 0.165894 0.260910 O\n0.239000 0.834105 0.739088 O\n0.165894 0.761000 0.260910 O\n",
"nsites": 21,
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"elements": [
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"H",
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],
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"density_atomic": 0.10847861910713938,
"volume": 193.58653505037023,
"volume_molar": 5.551454111019063,
"formula_full": "Ni1 H12 Cl2 O6",
"formula_reduced": "NiH12(ClO3)2",
"formula_anonymous": "AB2C6D12",
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"spacegroup": 12
},
{
"id": "jvasp-95271",
"created_at": "2022-09-04T14:36:18.126377Z",
"updated_at": "2022-09-04T14:36:18.126402Z",
"structure_string": "Cr10 S16\n1.0\n0.000000 6.684612 0.000000\n-0.084250 0.000000 10.909731\n5.653279 -3.342306 -0.124827\nCr S\n10 16\ndirect\n0.000003 -0.000001 0.000005 Cr\n0.957536 0.247355 0.500863 Cr\n0.042463 0.752647 0.499135 Cr\n0.456671 0.752647 0.499135 Cr\n0.524472 0.234232 0.048946 Cr\n0.543326 0.247355 0.500863 Cr\n0.976994 0.257437 0.953991 Cr\n0.023004 0.742560 0.046008 Cr\n0.500000 0.500000 0.000001 Cr\n0.475526 0.765770 0.951053 Cr\n0.662887 0.627346 0.828750 S\n0.835597 0.878012 0.168726 S\n0.666872 0.121986 0.831273 S\n0.164400 0.121986 0.831273 S\n0.337108 0.372654 0.171249 S\n0.834141 0.372654 0.171249 S\n0.165860 0.627346 0.828750 S\n0.172494 0.608152 0.344988 S\n0.674581 0.102305 0.349163 S\n0.341395 0.348088 0.682792 S\n0.658607 0.651909 0.317214 S\n0.333129 0.878012 0.168726 S\n0.827506 0.391849 0.655014 S\n0.158362 0.144278 0.316723 S\n0.325417 0.897699 0.650837 S\n0.841639 0.855718 0.683280 S\n",
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"volume": 412.2081797784299,
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"formula_full": "Cr10 S16",
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},
{
"id": "jvasp-85297",
"created_at": "2022-09-04T14:36:18.313703Z",
"updated_at": "2022-09-04T14:36:18.313728Z",
"structure_string": "K4 Ag8 Se6\n1.0\n4.421413 0.000000 0.000000\n-2.210707 8.564673 -2.806208\n0.000000 0.003600 11.874231\nK Ag Se\n4 8 6\ndirect\n0.815432 0.630867 0.657779 K\n0.184566 0.369133 0.342221 K\n0.336612 0.673224 0.163339 K\n0.663387 0.326776 0.836661 K\n0.988589 0.977181 0.120966 Ag\n0.978835 0.957672 0.370200 Ag\n0.414521 0.829043 0.919809 Ag\n0.409920 0.819842 0.482396 Ag\n0.021164 0.042328 0.629799 Ag\n0.011409 0.022819 0.879035 Ag\n0.590078 0.180158 0.517604 Ag\n0.585477 0.170956 0.080191 Ag\n0.534046 0.068093 0.277161 Se\n0.850395 0.700792 0.959190 Se\n0.166837 0.333675 0.618980 Se\n0.465952 0.931907 0.722839 Se\n0.833161 0.666325 0.381020 Se\n0.149603 0.299208 0.040810 Se\n",
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],
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"density": 5.513370035394119,
"density_atomic": 0.04002690429317231,
"volume": 449.69753014525276,
"volume_molar": 15.045232366439196,
"formula_full": "K4 Ag8 Se6",
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"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-86769",
"created_at": "2022-09-04T14:36:18.459683Z",
"updated_at": "2022-09-04T14:36:18.459713Z",
"structure_string": "Na6 Zn1 Sn2\n1.0\n5.453042 0.000000 0.000000\n-2.726521 4.975949 -0.700054\n0.000000 0.012970 9.313957\nNa Zn Sn\n6 1 2\ndirect\n0.474177 0.948353 0.280053 Na\n0.171552 0.343105 0.594857 Na\n0.298722 0.597445 0.936248 Na\n0.828448 0.656896 0.405144 Na\n0.525823 0.051647 0.719948 Na\n0.701277 0.402555 0.063753 Na\n0.000000 0.000000 0.000000 Zn\n0.149111 0.298222 0.252567 Sn\n0.850889 0.701778 0.747433 Sn\n",
"nsites": 9,
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],
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"spacegroup": 12
},
{
"id": "jvasp-48811",
"created_at": "2022-09-04T14:36:18.616453Z",
"updated_at": "2022-09-04T14:36:18.616480Z",
"structure_string": "Li3 Cr1 Co3 O8\n1.0\n5.672886 -0.001441 -0.038822\n2.835196 4.913585 -0.038822\n2.803557 1.618635 4.698699\nLi Cr Co O\n3 1 3 8\ndirect\n0.000001 0.499999 0.500000 Li\n0.500001 -0.000001 0.500000 Li\n0.500001 0.499999 0.500001 Li\n0.000000 0.000000 0.000000 Cr\n0.000001 0.499999 0.000000 Co\n0.500000 -0.000000 0.000000 Co\n0.500001 0.499999 0.000000 Co\n0.267176 0.267175 0.208626 O\n0.267130 0.757766 0.216008 O\n0.241893 0.241891 0.776081 O\n0.242234 0.732870 0.783993 O\n0.757768 0.267128 0.216008 O\n0.758109 0.758107 0.223920 O\n0.732872 0.242232 0.783993 O\n0.732826 0.732823 0.791375 O\n",
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{
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"created_at": "2022-09-04T14:36:18.441380Z",
"updated_at": "2022-09-04T14:36:18.441416Z",
"structure_string": "Li2 Fe2 O6\n1.0\n2.774150 -0.000111 0.000100\n-1.386933 5.213133 -0.468070\n-0.000374 -2.257217 6.664927\nLi Fe O\n2 2 6\ndirect\n0.624180 0.748335 0.364129 Li\n0.375823 0.251665 0.635871 Li\n0.812218 0.124425 0.192101 Fe\n0.187784 0.875574 0.807900 Fe\n0.995668 0.491317 0.395111 O\n0.004334 0.508682 0.604890 O\n0.360409 0.220793 0.048509 O\n0.255495 0.010993 0.319611 O\n0.639592 0.779207 -0.048509 O\n0.744507 0.989006 0.680390 O\n",
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"density_atomic": 0.10700158519167585,
"volume": 93.45655937794412,
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"formula_full": "Li2 Fe2 O6",
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},
{
"id": "jvasp-95859",
"created_at": "2022-09-04T14:36:18.832035Z",
"updated_at": "2022-09-04T14:36:18.832068Z",
"structure_string": "Rb1 Au1 Se2 O8\n1.0\n5.322609 0.000000 -0.000000\n-2.661305 4.825058 -2.378464\n-0.000000 0.011852 7.344360\nRb Au Se O\n1 1 2 8\ndirect\n0.500000 -0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.700645 0.401291 0.160627 Se\n0.299356 0.598709 0.839374 Se\n0.141481 0.282960 0.658449 O\n0.323040 0.646078 0.075044 O\n0.858521 0.717041 0.341552 O\n0.676961 0.353923 0.924957 O\n0.865650 0.231464 0.213567 O\n0.134351 0.768536 0.786433 O\n0.365813 0.231464 0.213567 O\n0.634188 0.768536 0.786433 O\n",
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],
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"volume": 188.76714003301265,
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}
]
}