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{
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{
"id": "jvasp-120554",
"created_at": "2022-09-04T14:38:45.491339Z",
"updated_at": "2022-09-04T14:38:45.491365Z",
"structure_string": "Nb4 O9\n1.0\n4.749720 -0.014869 -1.663073\n-0.691441 5.303838 -1.539431\n0.045821 -0.083799 6.965668\nNb O\n4 9\ndirect\n0.368616 0.258336 0.279252 Nb\n0.157240 0.213445 0.736641 Nb\n0.601609 0.723286 0.701990 Nb\n0.889963 0.753201 0.265117 Nb\n0.127088 0.129606 0.412755 O\n0.257443 0.645698 0.406390 O\n0.871719 0.878930 0.595525 O\n0.872077 0.717652 0.974158 O\n0.098703 0.256968 0.002506 O\n0.310445 0.546574 0.772899 O\n0.567517 0.979161 0.241299 O\n0.665292 0.464887 0.230211 O\n0.486280 0.060273 0.791945 O\n",
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{
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"updated_at": "2022-09-04T14:38:45.490330Z",
"structure_string": "Li3 V2 C4 O12\n1.0\n4.944287 -0.013822 1.560300\n2.406969 5.637741 0.700112\n-0.022753 0.034297 8.527299\nLi V C O\n3 2 4 12\ndirect\n0.262399 0.524332 0.148120 Li\n0.163043 0.054202 0.333944 Li\n0.554941 0.933921 0.683700 Li\n0.887338 0.998375 0.997623 V\n0.630321 0.503692 0.508569 V\n0.742087 0.397101 0.207135 C\n0.722716 0.893962 0.299622 C\n0.917991 0.113304 0.705190 C\n0.332730 0.606684 0.793390 C\n0.695562 0.079477 0.810118 O\n0.242636 0.565550 0.678038 O\n0.598607 0.601180 0.747887 O\n0.908966 0.172293 0.554489 O\n0.618853 0.842834 0.450587 O\n0.982740 0.898205 0.241031 O\n0.959285 0.396793 0.255323 O\n0.567880 0.943696 0.195419 O\n0.135978 0.079242 0.759958 O\n0.762401 0.340302 0.063028 O\n0.489248 0.458359 0.318810 O\n0.167709 0.656962 0.943506 O\n",
"nsites": 21,
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"elements": [
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],
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"volume_molar": 6.830520786929254,
"formula_full": "Li3 V2 C4 O12",
"formula_reduced": "Li3V2(CO3)4",
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{
"id": "jvasp-110824",
"created_at": "2022-09-04T14:38:45.488053Z",
"updated_at": "2022-09-04T14:38:45.488081Z",
"structure_string": "Mg2 Hg4\n1.0\n6.458245 -0.154046 2.324295\n5.537459 3.327041 2.324295\n0.094273 0.024936 6.219827\nMg Hg\n2 4\ndirect\n0.148285 0.148286 0.421391 Mg\n0.851714 0.851714 0.578609 Mg\n0.184310 0.184312 0.860661 Hg\n0.815689 0.815688 0.139338 Hg\n0.513159 0.513159 0.234806 Hg\n0.486840 0.486841 0.765193 Hg\n",
"nsites": 6,
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"elements": [
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"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.229697843366603,
"density_atomic": 0.04343608848700522,
"volume": 138.133985103079,
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"formula_full": "Mg2 Hg4",
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"spacegroup": 12
},
{
"id": "jvasp-115178",
"created_at": "2022-09-04T14:38:45.486141Z",
"updated_at": "2022-09-04T14:38:45.486166Z",
"structure_string": "Li1 B2\n1.0\n4.351869 0.000000 -0.767503\n0.000000 2.814344 0.000000\n-0.554276 0.000000 3.034432\nLi B\n1 2\ndirect\n0.466667 0.000000 0.133246 Li\n-0.063594 0.000000 -0.131675 B\n-0.003074 0.000000 0.398428 B\n",
"nsites": 3,
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"elements": [
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"density": 1.3186922493698026,
"density_atomic": 0.08340878424083956,
"volume": 35.96743469294096,
"volume_molar": 7.220031816566595,
"formula_full": "Li1 B2",
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"formula_anonymous": "AB2",
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"spacegroup": 65
},
{
"id": "jvasp-112165",
"created_at": "2022-09-04T14:38:45.485798Z",
"updated_at": "2022-09-04T14:38:45.485814Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.377032 -0.012671 0.431153\n0.784915 4.452632 1.545222\n-0.025255 0.106906 6.914479\nCd H C O\n1 2 3 4\ndirect\n0.621017 0.155545 0.439124 Cd\n0.129191 0.284308 -0.003902 H\n0.745071 0.667936 0.951426 H\n0.245357 0.822531 0.181808 C\n0.007443 0.024709 0.823837 C\n0.101925 0.058664 0.003530 C\n0.877870 0.778095 0.816783 O\n0.023217 0.233104 0.645310 O\n0.417459 0.558963 0.169002 O\n0.229157 0.874990 0.357425 O\n",
"nsites": 10,
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"elements": [
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"density": 3.43848867528467,
"density_atomic": 0.09655596863190737,
"volume": 103.56687568556434,
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"formula_full": "Cd1 H2 C3 O4",
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"formula_anonymous": "AB2C3D4",
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"spacegroup": 1
},
{
"id": "jvasp-112952",
"created_at": "2022-09-04T14:38:45.484317Z",
"updated_at": "2022-09-04T14:38:45.484346Z",
"structure_string": "Ba4 Th4 O12\n1.0\n6.377952 -0.000000 0.000000\n0.000000 6.423227 0.000000\n0.000000 -0.000000 9.028432\nBa Th O\n4 4 12\ndirect\n0.509407 0.531333 0.250000 Ba\n0.990593 0.031332 0.250000 Ba\n0.490593 0.468668 0.750000 Ba\n0.009407 0.968668 0.750000 Ba\n-0.000000 0.500000 -0.000000 Th\n0.500000 0.000000 0.500000 Th\n-0.000000 0.500000 0.500000 Th\n0.500000 0.000000 -0.000000 Th\n0.287951 0.712043 0.549327 O\n0.212049 0.212043 0.950672 O\n0.287951 0.712043 0.950672 O\n0.212049 0.212043 0.549327 O\n0.712049 0.287958 0.450672 O\n0.091279 0.471719 0.250000 O\n0.908721 0.528281 0.750000 O\n0.591279 0.028281 0.750000 O\n0.787951 0.787958 0.450672 O\n0.408721 0.971720 0.250000 O\n0.787951 0.787958 0.049328 O\n0.712049 0.287958 0.049328 O\n",
"nsites": 20,
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"elements": [
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"Th",
"O"
],
"chemical_system": "Ba-O-Th",
"density": 7.495083170961585,
"density_atomic": 0.054073333957373244,
"volume": 369.86807611615507,
"volume_molar": 11.136988085009397,
"formula_full": "Ba4 Th4 O12",
"formula_reduced": "BaThO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-112195",
"created_at": "2022-09-04T14:38:45.478782Z",
"updated_at": "2022-09-04T14:38:45.478794Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.141402 0.072298 0.071405\n1.244016 4.368674 0.652907\n-0.214693 -0.066444 11.704138\nCd H C O\n1 12 8 4\ndirect\n0.947062 0.784493 0.192305 Cd\n0.682183 0.280819 0.580867 H\n0.842958 0.700625 0.896711 H\n0.455712 0.728919 0.959616 H\n0.531462 0.844224 0.696644 H\n0.153505 0.868311 0.768189 H\n0.090282 0.427345 0.660979 H\n0.577292 0.651690 0.499755 H\n0.755766 0.283732 0.786120 H\n0.369879 0.313434 0.852832 H\n0.255126 0.137536 0.474475 H\n0.064709 0.528211 0.415265 H\n0.014492 0.794184 0.580078 H\n0.834466 0.320451 0.022955 C\n0.669692 0.566470 0.923688 C\n0.542696 0.446389 0.822039 C\n0.360746 0.708941 0.728248 C\n0.470610 0.470357 0.538779 C\n0.305786 0.354831 0.442501 C\n0.530723 0.312709 0.340123 C\n0.214094 0.600921 0.626740 C\n0.761648 0.067320 0.027235 O\n0.755164 0.057354 0.340181 O\n0.491868 0.548254 0.261233 O\n0.032793 0.360921 0.098848 O\n",
"nsites": 25,
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"elements": [
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"O"
],
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"density": 2.2403752148940406,
"density_atomic": 0.11852032359005027,
"volume": 210.9342874094105,
"volume_molar": 5.0811038795590635,
"formula_full": "Cd1 H12 C8 O4",
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"formula_anonymous": "AB4C8D12",
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{
"id": "jvasp-113013",
"created_at": "2022-09-04T14:38:45.478415Z",
"updated_at": "2022-09-04T14:38:45.478431Z",
"structure_string": "Mn2 Ag4 Sn2 Se8\n1.0\n7.048286 -0.000000 0.000000\n0.000000 7.450366 0.000000\n-0.000000 0.000000 8.299282\nMn Ag Sn Se\n2 4 2 8\ndirect\n0.497371 0.339964 -0.000000 Mn\n-0.002629 0.660037 0.500000 Mn\n0.520637 0.820768 0.253165 Ag\n0.020637 0.179233 0.246835 Ag\n0.020637 0.179233 0.753165 Ag\n0.520637 0.820768 0.746834 Ag\n0.001864 0.663188 -0.000000 Sn\n0.501864 0.336812 0.500000 Sn\n0.853775 0.343805 -0.000000 Se\n0.353775 0.656196 0.500000 Se\n0.892963 0.839286 0.256935 Se\n0.392962 0.160714 0.243064 Se\n0.392962 0.160714 0.756935 Se\n0.892963 0.839286 0.743064 Se\n0.372292 0.652687 -0.000000 Se\n0.872292 0.347313 0.500000 Se\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ag-Mn-Se-Sn",
"density": 5.374088361895049,
"density_atomic": 0.036712869853164486,
"volume": 435.8144722543632,
"volume_molar": 16.403350607255557,
"formula_full": "Mn2 Ag4 Sn2 Se8",
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"formula_anonymous": "ABC2D4",
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},
{
"id": "jvasp-115255",
"created_at": "2022-09-04T14:38:45.474791Z",
"updated_at": "2022-09-04T14:38:45.474818Z",
"structure_string": "Rb1 Na1 O1\n1.0\n4.098007 1.443000 0.000000\n2.178384 6.498847 0.000000\n0.000000 0.000000 4.836615\nRb Na O\n1 1 1\ndirect\n-0.077811 0.454865 0.000000 Rb\n-0.078782 -0.045098 0.000000 Na\n0.421157 -0.045107 0.000000 O\n",
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"volume": 113.60682597946999,
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"formula_full": "Rb1 Na1 O1",
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"spacegroup": 47
},
{
"id": "jvasp-112908",
"created_at": "2022-09-04T14:38:45.474383Z",
"updated_at": "2022-09-04T14:38:45.474419Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n4.875449 0.021432 0.928994\n4.046718 2.719290 0.928994\n-0.161598 -0.049640 9.873243\nLi Mn Co O\n5 1 2 8\ndirect\n0.762397 0.762395 0.859642 Li\n0.246525 0.246525 0.630730 Li\n0.749135 0.749134 0.379805 Li\n0.249567 0.249567 0.129134 Li\n0.497041 0.497040 0.742213 Li\n0.004581 0.004581 0.988276 Mn\n-0.002288 -0.002288 0.506005 Co\n0.499065 0.499063 0.252057 Co\n0.120772 0.120772 0.830395 O\n0.611017 0.611016 0.554170 O\n0.107708 0.107708 0.315413 O\n0.606389 0.606387 0.068753 O\n0.385494 0.385493 0.949161 O\n0.879316 0.879314 0.673955 O\n0.391292 0.391291 0.433938 O\n0.891997 0.891995 0.186343 O\n",
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"formula_full": "Li5 Mn1 Co2 O8",
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{
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"created_at": "2022-09-04T14:38:45.472216Z",
"updated_at": "2022-09-04T14:38:45.472243Z",
"structure_string": "B1 I2\n1.0\n4.225564 0.000000 0.000000\n0.000000 4.222404 0.000000\n0.000000 0.000000 7.625163\nB I\n1 2\ndirect\n0.293293 0.000000 0.000000 B\n0.053354 0.000000 0.756554 I\n0.053354 0.000000 0.243445 I\n",
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},
{
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"created_at": "2022-09-04T14:38:45.463036Z",
"updated_at": "2022-09-04T14:38:45.463065Z",
"structure_string": "Rb2 Mn1 Se2\n1.0\n-1.894133 3.899563 5.133597\n1.894133 -3.899563 5.133597\n1.894133 3.899563 -5.133597\nRb Mn Se\n2 1 2\ndirect\n0.311115 0.811116 0.500000 Rb\n0.688885 0.188886 0.499999 Rb\n0.000000 0.000000 0.000000 Mn\n0.783126 0.500001 0.283125 Se\n0.216875 0.500000 0.716875 Se\n",
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],
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}
]
}