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{
"id": "jvasp-27052",
"created_at": "2022-09-04T14:38:32.939119Z",
"updated_at": "2022-09-04T14:38:32.939151Z",
"structure_string": "Tl4 P4 Pb4 S16\n1.0\n6.614424 0.000000 0.000000\n0.000000 8.675909 0.000000\n0.000000 0.000000 12.496355\nTl P Pb S\n4 4 4 16\ndirect\n0.750000 0.624803 0.393805 Tl\n0.250000 0.375197 0.606195 Tl\n0.250000 0.124803 0.106195 Tl\n0.750000 0.875197 0.893805 Tl\n0.250000 0.873399 0.346998 P\n0.750000 0.126601 0.653003 P\n0.750000 0.373399 0.153003 P\n0.250000 0.626601 0.846998 P\n0.250000 0.607594 0.129838 Pb\n0.750000 0.392406 0.870163 Pb\n0.750000 0.107594 0.370162 Pb\n0.250000 0.892406 0.629838 Pb\n0.498427 0.863811 0.247929 S\n0.998426 0.136189 0.752072 S\n0.498427 0.636189 0.747929 S\n0.998426 0.363811 0.252071 S\n0.501573 0.136189 0.752072 S\n0.001573 0.863811 0.247929 S\n0.250000 0.421959 0.931848 S\n0.750000 0.314037 0.551567 S\n0.750000 0.921960 0.568152 S\n0.250000 0.078041 0.431848 S\n0.250000 0.814037 0.948434 S\n0.750000 0.185963 0.051566 S\n0.001573 0.636189 0.747929 S\n0.250000 0.685963 0.448434 S\n0.750000 0.578041 0.068152 S\n0.501573 0.363811 0.252071 S\n",
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{
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"structure_string": "Li2 Mn2 Co2 O8\n1.0\n4.972010 -0.001882 -2.678346\n-1.640646 4.673925 -2.710689\n-0.019996 -0.106641 5.645293\nLi Mn Co O\n2 2 2 8\ndirect\n-0.000001 0.499999 -0.000001 Li\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500000 0.499999 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.499999 Co\n0.741262 0.211959 0.970801 O\n0.279272 0.757445 0.521686 O\n0.258850 0.229527 0.470799 O\n0.735752 0.757572 -0.021706 O\n0.264247 0.242427 0.021704 O\n0.741148 0.770473 0.529198 O\n0.720727 0.242555 0.478311 O\n0.258736 0.788041 0.029196 O\n",
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"volume": 129.01612909411375,
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"formula_full": "Li2 Mn2 Co2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-112387",
"created_at": "2022-09-04T14:38:40.202107Z",
"updated_at": "2022-09-04T14:38:40.202135Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.455736 -0.000000 0.000000\n0.000000 11.201095 0.000000\n0.000000 -0.000000 12.860619\nTi Cr Ag S\n4 4 4 16\ndirect\n-0.000000 0.800454 0.115571 Ti\n0.500001 0.199546 0.615571 Ti\n-0.000000 0.822768 0.588812 Ti\n0.500001 0.177232 0.088812 Ti\n0.500001 0.691685 0.888725 Cr\n-0.000000 0.308315 0.388725 Cr\n0.500001 0.663112 0.409293 Cr\n-0.000000 0.336887 0.909293 Cr\n0.500001 0.005082 0.818312 Ag\n-0.000000 0.498645 0.187008 Ag\n0.000000 -0.005082 0.318312 Ag\n0.500001 0.501354 0.687008 Ag\n0.500001 0.950965 0.146080 S\n-0.000000 0.548131 0.848706 S\n-0.000000 0.130308 0.962210 S\n0.500001 0.377466 0.032353 S\n0.500001 0.869691 0.462210 S\n-0.000000 0.622533 0.532353 S\n0.500001 0.164856 0.428742 S\n0.500001 0.784895 0.714826 S\n-0.000000 0.835144 0.928742 S\n0.500001 0.656138 0.069157 S\n-0.000000 0.215104 0.214826 S\n0.500001 0.285275 0.790205 S\n0.500001 0.451869 0.348706 S\n-0.000000 0.714724 0.290205 S\n-0.000000 0.343861 0.569157 S\n-0.000000 0.049035 0.646080 S\n",
"nsites": 28,
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],
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"density": 4.483056483339446,
"density_atomic": 0.056246450520955074,
"volume": 497.8091904584872,
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"formula_full": "Ti4 Cr4 Ag4 S16",
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},
{
"id": "jvasp-112383",
"created_at": "2022-09-04T14:38:40.170870Z",
"updated_at": "2022-09-04T14:38:40.170889Z",
"structure_string": "Ag2 Hg2 As2 O8\n1.0\n6.756439 0.163230 4.529772\n4.592867 5.022784 1.560869\n-0.049446 0.111060 6.090641\nAg Hg As O\n2 2 2 8\ndirect\n0.699728 0.800272 0.699727 Ag\n0.449728 0.550272 0.449727 Ag\n0.055259 0.444741 0.055259 Hg\n0.805259 0.194741 0.805258 Hg\n0.377935 0.122065 0.377935 As\n0.127936 0.872064 0.127934 As\n0.048079 0.291909 0.491581 O\n0.388074 0.262137 0.564345 O\n0.491582 0.168431 0.048078 O\n0.564346 0.785443 0.388073 O\n0.464556 0.685655 0.987863 O\n0.081569 0.758418 0.958091 O\n0.987864 0.861925 0.464555 O\n0.958091 0.201921 0.081568 O\n",
"nsites": 14,
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],
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"density": 7.269726666121199,
"density_atomic": 0.06850038043867573,
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},
{
"id": "jvasp-103118",
"created_at": "2022-09-04T14:38:40.190165Z",
"updated_at": "2022-09-04T14:38:40.190180Z",
"structure_string": "Ca1 La1 Fe1 O4\n1.0\n3.700870 0.126118 -5.753021\n-0.214246 3.696815 -5.753021\n-0.115023 -0.126118 6.839624\nCa La Fe O\n1 1 1 4\ndirect\n0.640595 0.640596 0.000001 Ca\n0.354232 0.354233 0.000000 La\n0.006303 0.006303 0.000000 Fe\n0.825053 0.825055 0.000001 O\n0.172382 0.172382 0.000000 O\n0.000717 0.500718 0.500000 O\n0.500718 0.000717 0.500000 O\n",
"nsites": 7,
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],
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"density_atomic": 0.07904498182795598,
"volume": 88.55717134878634,
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"formula_full": "Ca1 La1 Fe1 O4",
"formula_reduced": "CaLaFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-111843",
"created_at": "2022-09-04T14:38:39.111455Z",
"updated_at": "2022-09-04T14:38:39.111481Z",
"structure_string": "Hf2 Cr2 Ag2 S8\n1.0\n6.450503 0.034247 -3.558295\n-2.171389 6.014021 -3.658996\n-0.026958 -0.034247 7.366799\nHf Cr Ag S\n2 2 2 8\ndirect\n0.750000 0.750112 0.000111 Hf\n0.250000 0.749888 0.499887 Hf\n0.249981 0.250000 0.499981 Cr\n0.250019 0.750000 0.000018 Cr\n0.862321 0.112321 0.749999 Ag\n0.637678 0.387679 0.249999 Ag\n0.469392 0.505359 0.963983 S\n0.487020 0.501681 0.514736 S\n0.041374 0.505408 0.536015 S\n0.486944 0.972284 0.985262 S\n0.030607 0.994591 0.035964 S\n0.012979 0.527715 0.014660 S\n0.458625 0.994641 0.464034 S\n0.013055 0.998319 0.485339 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.04917715799115451,
"volume": 284.6850158058784,
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"formula_full": "Hf2 Cr2 Ag2 S8",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-111547",
"created_at": "2022-09-04T14:38:40.384598Z",
"updated_at": "2022-09-04T14:38:40.384619Z",
"structure_string": "Mg2 Cr2 Ga2 S8\n1.0\n6.273519 -0.000001 3.612681\n2.067277 5.933190 3.663547\n-0.011301 0.021943 7.273058\nMg Cr Ga S\n2 2 2 8\ndirect\n0.873862 0.876138 0.876139 Mg\n0.126140 0.123861 0.123861 Mg\n0.500001 0.500000 -0.000000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.500001 0.500000 0.499999 Ga\n0.000001 0.499999 0.500002 Ga\n0.733079 0.740753 0.740753 S\n0.266367 0.252473 0.714794 S\n0.266367 0.714792 0.252474 S\n0.714585 0.259246 0.259247 S\n0.733634 0.285206 0.747526 S\n0.285417 0.740752 0.740753 S\n0.266922 0.259247 0.259247 S\n0.733635 0.747525 0.285207 S\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05173316718305218,
"volume": 270.6194258407285,
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"spacegroup": 74
},
{
"id": "jvasp-44396",
"created_at": "2022-09-04T14:38:35.128150Z",
"updated_at": "2022-09-04T14:38:35.128183Z",
"structure_string": "Li4 Nb4 Fe4 O16\n1.0\n5.892526 -0.000000 0.000000\n0.000000 5.892526 0.000000\n-0.000000 -0.000000 8.480247\nLi Nb Fe O\n4 4 4 16\ndirect\n0.000000 0.241501 0.000000 Li\n0.000000 0.758499 0.500000 Li\n0.241501 0.000000 0.250000 Li\n0.758499 0.000000 0.750000 Li\n0.255822 0.255822 0.625000 Nb\n0.255822 0.744178 0.875000 Nb\n0.744178 0.255822 0.375000 Nb\n0.744178 0.744178 0.125000 Nb\n0.750759 0.500000 0.750000 Fe\n0.500000 0.750759 0.500000 Fe\n0.500000 0.249242 0.000000 Fe\n0.249242 0.500000 0.250000 Fe\n0.734354 0.984472 0.494908 O\n0.734354 0.015528 0.005092 O\n0.734685 0.490543 0.981100 O\n0.734685 0.509458 0.518900 O\n0.509458 0.734685 0.731100 O\n0.509458 0.265316 0.768900 O\n0.490543 0.734685 0.268900 O\n0.015528 0.734354 0.244908 O\n0.265316 0.509458 0.481100 O\n0.265316 0.490543 0.018900 O\n0.265647 0.984472 0.505092 O\n0.265647 0.015528 -0.005092 O\n0.984472 0.265647 0.744908 O\n0.015528 0.265647 0.255092 O\n0.490543 0.265316 0.231100 O\n0.984472 0.734354 0.755092 O\n",
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"formula_full": "Li4 Nb4 Fe4 O16",
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"spacegroup": 95
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{
"id": "jvasp-112694",
"created_at": "2022-09-04T14:38:43.408957Z",
"updated_at": "2022-09-04T14:38:43.408997Z",
"structure_string": "Ca2 Sm2 Cr2 O8\n1.0\n6.453499 -0.040112 0.000000\n-4.233633 4.870894 0.000000\n-0.000000 -0.000000 5.559941\nCa Sm Cr O\n2 2 2 8\ndirect\n0.896171 0.103830 0.515259 Ca\n0.103829 0.896170 0.015259 Ca\n0.611502 0.388498 0.481918 Sm\n0.388498 0.611502 0.981918 Sm\n0.249557 0.750442 0.498414 Cr\n0.750443 0.249557 0.998414 Cr\n0.525401 0.977935 0.251468 O\n0.474599 0.022065 0.751468 O\n0.977936 0.525401 0.751468 O\n0.022065 0.474599 0.251468 O\n0.083206 0.916793 0.436542 O\n0.423091 0.576909 0.564930 O\n0.916794 0.083206 0.936542 O\n0.576910 0.423090 0.064930 O\n",
"nsites": 14,
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],
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"density_atomic": 0.08053905007536133,
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"formula_full": "Ca2 Sm2 Cr2 O8",
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"spacegroup": 36
},
{
"id": "jvasp-119545",
"created_at": "2022-09-04T14:38:35.298278Z",
"updated_at": "2022-09-04T14:38:35.298304Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.499597 0.019473 0.630674\n-1.258904 5.808342 -1.355900\n-0.183575 0.157725 9.293835\nLi Fe P O\n4 4 4 16\ndirect\n0.320095 0.333939 0.030771 Li\n0.679924 0.666064 0.969225 Li\n0.845556 0.516875 0.272207 Li\n0.154442 0.483103 0.727794 Li\n0.221782 -0.001347 0.743852 Fe\n0.783630 0.851749 0.661987 Fe\n0.778218 0.001337 0.256152 Fe\n0.216372 0.148262 0.338005 Fe\n0.662804 0.297972 0.567694 P\n0.337188 0.702038 0.432305 P\n0.805604 0.189487 0.948782 P\n0.194404 0.810507 0.051219 P\n0.812887 0.540757 0.629524 O\n0.187101 0.459257 0.370467 O\n0.395226 0.253780 0.637717 O\n0.604771 0.746218 0.362287 O\n0.819991 0.133564 0.596926 O\n0.180015 0.866457 0.403074 O\n0.696755 0.934159 0.878206 O\n0.641488 0.343737 0.921201 O\n0.162158 0.785201 0.883156 O\n0.837835 0.214784 0.116845 O\n0.074596 0.253647 0.875308 O\n0.925416 0.746341 0.124694 O\n0.640621 0.263080 0.396984 O\n0.358538 0.656270 0.078800 O\n0.303245 0.065841 0.121790 O\n0.359367 0.736918 0.603015 O\n",
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],
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"density_atomic": 0.09369748740958282,
"volume": 298.83405386958464,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-55464",
"created_at": "2022-09-04T14:38:32.014013Z",
"updated_at": "2022-09-04T14:38:32.014048Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215440 -0.000000 0.000000\n-0.000000 6.405857 0.000000\n0.000000 0.000000 10.846305\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491497 0.250000 0.780847 Mn\n0.991497 0.750000 0.719153 Mn\n0.008503 0.250000 0.280847 Mn\n0.508503 0.750000 0.219153 Mn\n0.555988 0.250000 0.103867 As\n0.055988 0.750000 0.396133 As\n0.444012 0.750000 0.896133 As\n0.944012 0.250000 0.603866 As\n0.328975 0.750000 0.045888 O\n0.828975 0.250000 0.454111 O\n0.271647 0.250000 0.610557 O\n0.771647 0.750000 0.889442 O\n0.728353 0.750000 0.389442 O\n0.228353 0.250000 0.110557 O\n0.794756 0.458838 0.677409 O\n0.794756 0.041163 0.677409 O\n0.205244 0.958838 0.322591 O\n0.705244 0.041163 0.177409 O\n0.205244 0.541163 0.322591 O\n0.705244 0.458838 0.177409 O\n0.671025 0.250000 0.954111 O\n0.294756 0.958838 0.822591 O\n0.294756 0.541163 0.822591 O\n0.171025 0.750000 0.545888 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.9747748193274752,
"density_atomic": 0.07726948640418206,
"volume": 362.3681391324034,
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"formula_full": "Na4 Mn4 As4 O16",
"formula_reduced": "NaMnAsO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-107739",
"created_at": "2022-09-04T14:35:54.433091Z",
"updated_at": "2022-09-04T14:35:54.433117Z",
"structure_string": "Sr1 Y1 Co1 O4\n1.0\n3.568228 -0.019502 -5.512455\n-0.327701 3.553202 -5.512455\n0.017884 0.019502 6.566512\nSr Y Co O\n1 1 1 4\ndirect\n0.643352 0.643352 0.000001 Sr\n0.363264 0.363264 0.000001 Y\n0.007210 0.007210 0.000000 Co\n0.840752 0.840752 0.000002 O\n0.174090 0.174089 0.000000 O\n0.985668 0.485668 0.500001 O\n0.485668 0.985667 0.500000 O\n",
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"elements": [
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],
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"formula_full": "Sr1 Y1 Co1 O4",
"formula_reduced": "SrYCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 107
}
]
}