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{
"id": "jvasp-34829",
"created_at": "2022-09-04T14:37:11.045040Z",
"updated_at": "2022-09-04T14:37:11.045050Z",
"structure_string": "Li2 Cu4 O8\n1.0\n5.060110 0.000000 2.921456\n1.686703 4.770718 2.921456\n-0.000000 0.000000 5.842912\nLi Cu O\n2 4 8\ndirect\n0.125001 0.125000 0.125000 Li\n0.874999 0.874999 0.875002 Li\n0.499999 0.500001 0.500001 Cu\n0.500001 -0.000000 0.500000 Cu\n0.000001 0.500001 0.500000 Cu\n0.499999 0.500001 0.000001 Cu\n0.737768 0.737769 0.286695 O\n0.737768 0.737769 0.737770 O\n0.262232 0.262231 0.713305 O\n0.262232 0.713307 0.262232 O\n0.262232 0.262231 0.262232 O\n0.713306 0.262231 0.262232 O\n0.737769 0.286693 0.737770 O\n0.286694 0.737769 0.737770 O\n",
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{
"id": "jvasp-10166",
"created_at": "2022-09-04T14:37:16.626182Z",
"updated_at": "2022-09-04T14:37:16.626217Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n3.199064 0.011789 0.087853\n-1.575329 6.605857 -0.126846\n-1.350047 -1.698483 9.174733\nMg Sn O\n2 4 8\ndirect\n0.541677 0.178294 0.779768 Mg\n0.493681 0.854772 0.242118 Mg\n0.285227 0.629766 0.886878 Sn\n0.193025 0.238373 0.442155 Sn\n0.842345 0.794691 0.579732 Sn\n0.750198 0.403296 0.135006 Sn\n0.360147 0.548182 0.249627 O\n0.362011 0.873891 0.788202 O\n0.673375 0.159170 0.233679 O\n0.675271 0.484882 0.772257 O\n0.876352 0.707413 0.050208 O\n0.957254 0.118915 0.642661 O\n0.159063 0.325652 0.971676 O\n0.078112 0.914151 0.379225 O\n",
"nsites": 14,
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],
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"density": 5.564921352782878,
"density_atomic": 0.0720211548153508,
"volume": 194.3873301656085,
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"formula_full": "Mg2 Sn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 2
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{
"id": "jvasp-10163",
"created_at": "2022-09-04T14:37:11.018863Z",
"updated_at": "2022-09-04T14:37:11.018895Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n3.298145 0.038224 -0.049119\n1.732833 7.189923 0.006111\n1.517422 1.278555 9.097430\nCa Sn O\n2 4 8\ndirect\n0.627284 0.836801 0.809080 Ca\n0.370384 0.130133 0.212805 Ca\n0.347798 0.399835 0.870475 Sn\n0.005026 0.774817 0.448523 Sn\n-0.007373 0.192122 0.573363 Sn\n0.649881 0.567100 0.151412 Sn\n0.170134 0.445185 0.260903 O\n0.533559 0.155072 0.788955 O\n0.464108 0.811865 0.232929 O\n0.827543 0.521750 0.760982 O\n0.835403 0.314177 0.037538 O\n0.177950 0.893823 0.637294 O\n0.162282 0.652756 0.984348 O\n0.819715 0.073112 0.384593 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.262064450032848,
"density_atomic": 0.06495610769822091,
"volume": 215.53015560973103,
"volume_molar": 9.271092393617884,
"formula_full": "Ca2 Sn4 O8",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 2
},
{
"id": "jvasp-51002",
"created_at": "2022-09-04T14:37:11.009758Z",
"updated_at": "2022-09-04T14:37:11.009777Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.701450 -0.019886 -0.144190\n1.453790 6.258307 -0.170138\n0.915361 2.694504 6.664478\nMo H O\n2 4 8\ndirect\n0.224155 0.154228 0.793258 Mo\n0.775845 0.845771 0.206742 Mo\n0.522149 0.766393 0.677876 H\n0.220541 0.669353 0.838658 H\n0.779459 0.330647 0.161342 H\n0.477851 0.233606 0.322124 H\n0.252635 0.247137 0.540018 O\n0.747365 0.752862 0.459982 O\n0.252938 0.935406 0.131372 O\n0.747062 0.064593 0.868628 O\n0.114965 0.402854 0.840723 O\n0.885035 0.597145 0.159277 O\n0.364199 0.791936 0.788736 O\n0.635801 0.208063 0.211264 O\n",
"nsites": 14,
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],
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"density_atomic": 0.08943675191485524,
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"formula_full": "Mo2 H4 O8",
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"spacegroup": 2
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{
"id": "jvasp-53632",
"created_at": "2022-09-04T14:37:08.220422Z",
"updated_at": "2022-09-04T14:37:08.220455Z",
"structure_string": "Cd4 Sn2 O8\n1.0\n5.784811 0.083612 3.241784\n2.007100 5.426101 3.241784\n-0.000000 -0.000000 6.483570\nCd Sn O\n4 2 8\ndirect\n0.111036 0.111036 0.138964 Cd\n0.500000 0.500000 -0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.888964 0.888964 0.861035 Cd\n0.500000 -0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.250317 0.250317 0.282228 O\n0.250317 0.250317 0.717138 O\n0.226183 0.705205 0.284306 O\n0.705205 0.226183 0.284306 O\n0.294795 0.773817 0.715693 O\n0.773817 0.294795 0.715693 O\n0.749683 0.749682 0.282861 O\n0.749683 0.749682 0.717771 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.06916158225904845,
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"volume_molar": 8.707349605513283,
"formula_full": "Cd4 Sn2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-59902",
"created_at": "2022-09-04T14:37:06.654786Z",
"updated_at": "2022-09-04T14:37:06.654812Z",
"structure_string": "Zn2 Cr4 S8\n1.0\n6.997440 0.004413 -0.009066\n-3.423849 6.102478 0.000624\n-3.328612 -2.143268 5.769817\nZn Cr S\n2 4 8\ndirect\n0.000125 0.000050 0.000146 Zn\n0.500083 0.999926 0.500068 Zn\n-0.000025 0.500000 0.999971 Cr\n0.499997 0.499977 -0.000020 Cr\n0.499984 -0.000000 -0.000023 Cr\n0.000002 0.500012 0.500012 Cr\n0.021378 0.749920 0.771295 S\n0.015569 0.269880 0.754347 S\n0.478591 0.749902 0.228482 S\n0.515583 0.261227 0.245688 S\n0.521371 0.250067 0.771446 S\n0.984400 0.730110 0.245616 S\n0.484393 0.738770 0.754292 S\n0.978587 0.250111 0.228678 S\n",
"nsites": 14,
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],
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"density": 4.014816420773865,
"density_atomic": 0.0568581082582159,
"volume": 246.2269749886908,
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"formula_full": "Zn2 Cr4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-29843",
"created_at": "2022-09-04T14:37:07.931459Z",
"updated_at": "2022-09-04T14:37:07.931475Z",
"structure_string": "Al2 H6 O6\n1.0\n5.119305 -0.122094 -0.010031\n-2.663238 4.373584 -0.010455\n-0.009419 -0.015466 4.674709\nAl H O\n2 6 6\ndirect\n0.357802 0.682598 0.981172 Al\n0.683785 0.356618 0.981166 Al\n0.572161 0.017954 0.567086 H\n0.178919 0.177759 0.736252 H\n0.019130 0.570938 0.567088 H\n0.187657 0.966429 0.260902 H\n0.603771 0.602565 0.402421 H\n0.967641 0.186445 0.260844 H\n0.652879 0.022413 0.761398 O\n0.377609 0.376431 0.765121 O\n0.023594 0.651683 0.761385 O\n0.394777 0.011746 0.216954 O\n0.672043 0.670849 0.204059 O\n0.012951 0.393583 0.216966 O\n",
"nsites": 14,
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],
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"volume": 103.14366116915197,
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"formula_full": "Al2 H6 O6",
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{
"id": "jvasp-13307",
"created_at": "2022-09-04T14:37:06.643400Z",
"updated_at": "2022-09-04T14:37:06.643421Z",
"structure_string": "Sr2 Y4 S8\n1.0\n7.361283 -0.015446 0.000000\n-2.468324 6.935135 -0.000000\n-2.446479 -3.459843 6.019381\nSr Y S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Sr\n0.875000 0.125000 0.750000 Sr\n0.128591 0.750001 0.878591 Y\n0.250000 0.628591 0.378591 Y\n0.371409 0.250000 0.621409 Y\n0.750000 0.871409 0.121409 Y\n0.487494 0.983920 0.849718 S\n0.137775 0.134201 0.150282 S\n0.362225 0.512507 0.996426 S\n0.634201 0.637775 0.650281 S\n0.483920 0.987494 0.349718 S\n0.012508 0.862226 0.496426 S\n0.865799 0.516080 0.003574 S\n0.016081 0.365800 0.503574 S\n",
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"density": 4.257940040774145,
"density_atomic": 0.04559237595669489,
"volume": 307.0688839137853,
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"formula_full": "Sr2 Y4 S8",
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{
"id": "jvasp-52121",
"created_at": "2022-09-04T14:37:09.212214Z",
"updated_at": "2022-09-04T14:37:09.212245Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n5.055869 0.000000 2.919007\n1.685290 4.766719 2.919007\n0.000000 0.000000 5.838014\nMn Ni O\n4 2 8\ndirect\n0.500000 -0.000000 0.499999 Mn\n0.999999 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500000 0.500001 Mn\n0.125000 0.124999 0.125000 Ni\n0.875000 0.874999 0.875000 Ni\n0.739029 0.739028 0.739030 O\n0.260972 0.260970 0.717087 O\n0.260971 0.717087 0.260971 O\n0.717089 0.260970 0.260970 O\n0.739029 0.282913 0.739028 O\n0.282912 0.739028 0.739029 O\n0.260972 0.260970 0.260971 O\n0.739029 0.739028 0.282913 O\n",
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{
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"created_at": "2022-09-04T14:37:11.329525Z",
"updated_at": "2022-09-04T14:37:11.329548Z",
"structure_string": "Mg2 Mo2 F10\n1.0\n5.026263 0.091902 -1.927761\n-2.015747 4.942476 -0.704778\n-0.112508 -0.038466 7.649214\nMg Mo F\n2 2 10\ndirect\n0.271838 0.521839 0.749999 Mg\n0.728160 0.478161 0.250000 Mg\n0.000000 0.000000 0.000000 Mo\n0.499999 -0.000001 0.500000 Mo\n0.391194 0.141195 0.250000 F\n0.608804 0.858805 0.749999 F\n0.563670 0.696756 0.355077 F\n0.841677 0.208593 0.144922 F\n0.759181 0.668488 0.049348 F\n0.119139 0.709834 0.450651 F\n0.240818 0.331512 0.950651 F\n0.880859 0.290166 0.549348 F\n0.158321 0.791407 0.855076 F\n0.436329 0.303243 0.644922 F\n",
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"spacegroup": 15
},
{
"id": "jvasp-11752",
"created_at": "2022-09-04T14:37:06.593516Z",
"updated_at": "2022-09-04T14:37:06.593549Z",
"structure_string": "Na4 Fe2 O8\n1.0\n5.431283 0.094009 0.000000\n-2.423066 4.861730 0.000000\n0.000000 -0.000000 7.177625\nNa Fe O\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.813849 0.186151 0.250000 Na\n0.186150 0.813850 0.750001 Na\n0.854578 0.145422 0.750001 Fe\n0.145421 0.854579 0.250000 Fe\n0.750175 0.249825 0.937046 O\n0.249824 0.750175 0.437045 O\n0.249824 0.750175 0.062955 O\n0.750175 0.249825 0.562955 O\n0.194819 0.272806 0.750001 O\n0.805180 0.727194 0.250000 O\n0.727193 0.805181 0.750001 O\n0.272806 0.194819 0.250000 O\n",
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"volume": 191.16327654921204,
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"formula_full": "Na4 Fe2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-11297",
"created_at": "2022-09-04T14:37:07.582735Z",
"updated_at": "2022-09-04T14:37:07.582776Z",
"structure_string": "Ca2 Cr2 F10\n1.0\n5.552748 0.004056 -0.009514\n1.753652 5.270795 -0.006899\n2.589769 1.867479 6.853434\nCa Cr F\n2 2 10\ndirect\n0.455462 0.543517 0.249792 Ca\n0.545933 0.453172 0.749902 Ca\n0.000700 0.998344 -0.000157 Cr\n0.000686 0.998350 0.499842 Cr\n0.924081 0.076789 0.749360 F\n0.077310 0.919878 0.250327 F\n0.797556 0.741895 0.620484 F\n0.256497 0.202342 0.880970 F\n0.278957 0.690337 0.970955 F\n0.309755 0.721017 0.528122 F\n0.722436 0.306333 0.028752 F\n0.691624 0.275692 0.471563 F\n0.744893 0.794360 0.118693 F\n0.203792 0.254821 0.379203 F\n",
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"formula_full": "Ca2 Cr2 F10",
"formula_reduced": "CaCrF5",
"formula_anonymous": "ABC5",
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"spacegroup": 15
}
]
}