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{
"id": "jvasp-117284",
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"updated_at": "2022-09-04T14:38:25.826160Z",
"structure_string": "Li3 Fe1 Co4 O8\n1.0\n4.955021 -0.002065 -2.792925\n-1.594910 4.752747 -2.833413\n-0.035358 -0.050128 5.729467\nLi Fe Co O\n3 1 4 8\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500001 Li\n0.500000 0.000001 0.000001 Fe\n0.500000 0.500001 0.000001 Co\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 0.500001 0.500001 Co\n0.739844 0.257649 0.479697 O\n0.720356 0.740575 -0.025264 O\n0.254399 0.740579 0.974739 O\n0.256349 0.277790 0.512683 O\n0.743651 0.722212 0.487319 O\n0.745601 0.259423 0.025263 O\n0.279644 0.259427 0.025267 O\n0.260156 0.742352 0.520305 O\n",
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{
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"updated_at": "2022-09-04T14:38:09.568528Z",
"structure_string": "Ta2 Zn4 Sb2 O12\n1.0\n0.000000 5.471513 0.010552\n7.977023 0.000000 0.000000\n0.000000 -0.250311 -5.528963\nTa Zn Sb O\n2 4 2 12\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.500000 Ta\n0.520056 0.250000 0.477293 Zn\n0.479943 0.750000 0.522707 Zn\n0.022229 0.250000 0.013864 Zn\n0.977770 0.750000 0.986136 Zn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.321601 0.427710 0.632841 O\n0.908580 0.250000 0.375119 O\n0.678399 0.927710 0.367158 O\n0.621307 0.750000 0.868309 O\n0.858214 0.071040 0.808837 O\n0.141785 0.928960 0.191162 O\n0.858214 0.428960 0.808837 O\n0.321601 0.072290 0.632841 O\n0.378692 0.250000 0.131691 O\n0.678399 0.572290 0.367158 O\n0.141785 0.571040 0.191162 O\n0.091420 0.750000 0.624881 O\n",
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"formula_full": "Ta2 Zn4 Sb2 O12",
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"spacegroup": 11
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{
"id": "jvasp-12488",
"created_at": "2022-09-04T14:38:09.569071Z",
"updated_at": "2022-09-04T14:38:09.569101Z",
"structure_string": "Bi2 Pb2 Cl2 O4\n1.0\n5.636503 -0.000000 0.000000\n-0.000000 5.174483 -2.343406\n0.000000 -0.019308 6.841966\nBi Pb Cl O\n2 2 2 4\ndirect\n0.750000 0.090626 0.181252 Bi\n0.250000 0.909373 0.818748 Bi\n0.750000 0.392609 0.785219 Pb\n0.250000 0.607390 0.214781 Pb\n0.750000 0.745612 0.491224 Cl\n0.250000 0.254387 0.508776 Cl\n0.500000 0.238637 -0.000000 O\n0.000000 0.761363 -0.000001 O\n0.500000 0.761363 -0.000001 O\n0.000000 0.238637 -0.000000 O\n",
"nsites": 10,
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"volume": 199.2976728350132,
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"spacegroup": 63
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{
"id": "jvasp-12487",
"created_at": "2022-09-04T14:38:05.173024Z",
"updated_at": "2022-09-04T14:38:05.173049Z",
"structure_string": "K1 As4 Br1 O6\n1.0\n2.666952 -4.619296 -0.000000\n2.666952 4.619296 -0.000000\n0.000000 0.000000 8.870165\nK As Br O\n1 4 1 6\ndirect\n0.000000 0.000000 0.500000 K\n0.333332 0.666667 0.791651 As\n0.666667 0.333332 0.791651 As\n0.666667 0.333332 0.208348 As\n0.333332 0.666667 0.208348 As\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.320667 O\n-0.000000 0.500000 0.679332 O\n0.500000 0.500000 0.679332 O\n0.500000 -0.000000 0.679332 O\n-0.000000 0.500000 0.320667 O\n0.500000 -0.000000 0.320667 O\n",
"nsites": 12,
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],
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"formula_full": "K1 As4 Br1 O6",
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"formula_anonymous": "ABC4D6",
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"spacegroup": 191
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{
"id": "jvasp-117361",
"created_at": "2022-09-04T14:38:26.551299Z",
"updated_at": "2022-09-04T14:38:26.551320Z",
"structure_string": "Ba1 As2 Xe5 F22\n1.0\n8.230018 -0.019500 5.293248\n3.436855 7.399439 3.683822\n0.071878 -0.111253 8.977070\nBa As Xe F\n1 2 5 22\ndirect\n0.000000 0.000000 0.000000 Ba\n-0.000000 0.500000 0.000000 As\n0.500000 0.000000 0.500000 As\n0.000000 0.000000 0.500000 Xe\n0.500000 0.500000 0.000000 Xe\n0.500000 0.000000 0.000000 Xe\n-0.000000 0.500000 0.500000 Xe\n0.500000 0.500000 0.500000 Xe\n0.350012 0.649988 0.350012 F\n0.649988 0.350012 0.649988 F\n0.952556 0.403163 0.228715 F\n0.047444 0.596837 0.771285 F\n0.771285 0.584435 0.047445 F\n0.228715 0.415566 0.952555 F\n0.596837 0.047445 0.584435 F\n0.692564 0.307436 0.097366 F\n0.403163 0.952556 0.415565 F\n0.307436 0.692565 0.902634 F\n0.938525 0.294920 0.705080 F\n0.902634 0.097366 0.307436 F\n0.061475 0.705080 0.294920 F\n0.415565 0.228715 0.403163 F\n0.705080 0.061475 0.938525 F\n0.294919 0.938525 0.061475 F\n0.702110 0.949262 0.297890 F\n0.297890 0.050739 0.702110 F\n0.949261 0.702111 0.050738 F\n0.050738 0.297890 0.949261 F\n0.097365 0.902635 0.692564 F\n0.584435 0.771285 0.596837 F\n",
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{
"id": "jvasp-25596",
"created_at": "2022-09-04T14:38:05.303243Z",
"updated_at": "2022-09-04T14:38:05.303270Z",
"structure_string": "K8 Na4 Te2 O12\n1.0\n0.000000 6.713027 0.036387\n9.896979 0.000000 0.000000\n0.000000 -3.970182 -6.139303\nK Na Te O\n8 4 2 12\ndirect\n0.683294 0.516624 0.928550 K\n0.497732 0.677049 0.483343 K\n0.316706 0.016624 0.571449 K\n0.502268 0.322951 0.516656 K\n0.497732 0.822951 0.983343 K\n0.683294 0.983376 0.428550 K\n0.502268 0.177049 0.016657 K\n0.316706 0.483376 0.071449 K\n0.015797 0.738631 0.795897 Na\n0.984203 0.261369 0.204102 Na\n0.984203 0.238631 0.704102 Na\n0.015797 0.761369 0.295897 Na\n-0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.222391 0.845961 0.156615 O\n0.743760 0.870159 0.798045 O\n0.743760 0.629842 0.298045 O\n0.112622 0.008028 0.798367 O\n0.112622 0.491972 0.298367 O\n0.222391 0.654039 0.656614 O\n0.887378 0.991972 0.201632 O\n0.256240 0.370159 0.701954 O\n0.777609 0.154039 0.843385 O\n0.777609 0.345961 0.343385 O\n0.887378 0.508028 0.701632 O\n0.256240 0.129842 0.201954 O\n",
"nsites": 26,
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],
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"density": 3.480503731293536,
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"volume": 406.4574845216125,
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"formula_full": "K8 Na4 Te2 O12",
"formula_reduced": "K4Na2TeO6",
"formula_anonymous": "AB2C4D6",
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},
{
"id": "jvasp-117418",
"created_at": "2022-09-04T14:38:26.549355Z",
"updated_at": "2022-09-04T14:38:26.549385Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n4.928550 -0.210895 -2.904454\n-1.647691 4.643355 -2.914670\n0.065844 0.210895 5.720325\nLi V Co O\n2 2 2 8\ndirect\n0.372226 0.122226 0.250000 Li\n0.627773 0.877773 0.750000 Li\n-0.000000 0.500000 0.500000 V\n0.500000 0.499999 -0.000000 V\n-0.000000 0.499999 -0.000000 Co\n-0.000000 0.000000 0.500001 Co\n0.212083 0.738657 0.473426 O\n0.765230 0.738656 0.026574 O\n0.758930 0.735400 0.476470 O\n0.758931 0.282461 0.023530 O\n0.241068 0.717538 0.976471 O\n0.241069 0.264599 0.523530 O\n0.234769 0.261343 0.973427 O\n0.787916 0.261342 0.526574 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.485015314536497,
"density_atomic": 0.10456407799525932,
"volume": 133.88919281280064,
"volume_molar": 5.759282609724755,
"formula_full": "Li2 V2 Co2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-43047",
"created_at": "2022-09-04T14:38:09.922341Z",
"updated_at": "2022-09-04T14:38:09.922361Z",
"structure_string": "Li5 Mn5 Ni2 O12\n1.0\n5.071262 0.125712 -0.080530\n2.326780 4.507725 0.080530\n-0.595247 0.950408 9.590300\nLi Mn Ni O\n5 5 2 12\ndirect\n0.175724 0.651652 0.508642 Li\n0.305976 0.866017 0.986085 Li\n0.651650 0.175725 0.991358 Li\n0.866015 0.305978 0.513915 Li\n0.921615 0.921617 0.750000 Li\n0.072914 0.072915 0.250000 Mn\n0.986832 0.526453 0.990983 Mn\n0.526452 0.986834 0.509017 Mn\n0.412723 0.412723 0.250000 Mn\n0.579842 0.579843 0.750000 Mn\n0.748614 0.748615 0.250000 Ni\n0.254239 0.254241 0.750000 Ni\n0.804198 0.022465 0.382853 O\n0.933387 0.255440 0.867374 O\n0.255439 0.933389 0.632626 O\n0.178525 0.323831 0.381801 O\n0.323830 0.178526 0.118199 O\n0.297207 0.552340 0.867827 O\n0.552339 0.297208 0.632173 O\n0.429002 0.718279 0.357475 O\n0.718278 0.429003 0.142525 O\n0.632911 0.849807 0.876237 O\n0.849805 0.632912 0.623763 O\n0.022465 0.804199 0.117147 O\n",
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"formula_full": "Li5 Mn5 Ni2 O12",
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},
{
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"created_at": "2022-09-04T14:38:14.468219Z",
"updated_at": "2022-09-04T14:38:14.468235Z",
"structure_string": "Li4 Mn2 Co6 O16\n1.0\n5.643043 0.000043 -0.000097\n-2.821484 4.886955 0.000195\n-0.000035 0.000061 9.053629\nLi Mn Co O\n4 2 6 16\ndirect\n0.333348 0.666687 0.894655 Li\n0.999917 -0.000024 0.998345 Li\n0.000083 0.000061 0.498345 Li\n0.666653 0.333339 0.394655 Li\n0.333351 0.666692 0.489499 Mn\n0.666651 0.333342 0.989499 Mn\n0.829747 0.170293 0.712859 Co\n0.829752 0.659475 0.712854 Co\n0.340571 0.170292 0.712864 Co\n0.170253 0.340546 0.212859 Co\n0.170249 0.829725 0.212854 Co\n0.659430 0.829723 0.212864 Co\n0.332801 0.166416 0.099261 O\n0.833545 0.667144 0.099284 O\n0.666683 0.333359 0.606668 O\n0.520089 0.040141 0.840358 O\n0.520087 0.479963 0.840346 O\n0.667200 0.833616 0.599262 O\n0.479912 0.520054 0.340359 O\n0.040123 0.520067 0.340361 O\n0.166447 0.332873 0.599286 O\n0.000021 0.000006 0.807280 O\n-0.000020 -0.000014 0.307280 O\n0.333318 0.666678 0.106668 O\n0.959879 0.479944 0.840361 O\n0.166456 0.833599 0.599284 O\n0.479915 0.959878 0.340346 O\n0.833553 0.166425 0.099286 O\n",
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"formula_full": "Li4 Mn2 Co6 O16",
"formula_reduced": "Li2MnCo3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 186
},
{
"id": "jvasp-110220",
"created_at": "2022-09-04T14:38:20.740134Z",
"updated_at": "2022-09-04T14:38:20.740148Z",
"structure_string": "Li2 Mg1 Cd1 P2\n1.0\n4.286411 0.000000 0.000000\n0.000000 4.286411 0.000000\n0.000000 0.000000 6.051321\nLi Mg Cd P\n2 1 1 2\ndirect\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.760473 P\n-0.000000 0.500000 0.239526 P\n",
"nsites": 6,
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"elements": [
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],
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"volume": 111.18285268331573,
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"formula_full": "Li2 Mg1 Cd1 P2",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 115
},
{
"id": "jvasp-45847",
"created_at": "2022-09-04T14:38:05.354907Z",
"updated_at": "2022-09-04T14:38:05.354926Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n0.000000 6.281401 -0.003417\n5.015877 0.000000 0.000000\n0.000000 -0.005817 -10.673193\nLi Fe Si O\n4 4 4 16\ndirect\n0.288916 0.404462 0.334683 Li\n0.288916 0.595538 0.834683 Li\n0.788917 0.904461 0.169783 Li\n0.788917 0.095539 0.669783 Li\n0.039114 0.407790 0.083455 Fe\n0.039114 0.592210 0.583455 Fe\n0.539109 0.907794 0.421005 Fe\n0.539109 0.092207 0.921005 Fe\n0.292275 0.096948 0.667885 Si\n0.292275 0.903053 0.167885 Si\n0.792273 0.596947 0.836578 Si\n0.792274 0.403053 0.336578 Si\n0.074327 0.036990 0.107774 O\n0.507847 0.014098 0.588265 O\n0.507847 0.985902 0.088265 O\n0.074326 0.963011 0.607774 O\n0.316265 0.987190 0.813183 O\n0.766887 0.924155 0.837405 O\n0.266883 0.575850 0.167060 O\n0.816268 0.487194 0.691278 O\n0.574323 0.536986 0.396692 O\n0.007844 0.514101 0.916199 O\n0.007844 0.485900 0.416199 O\n0.574322 0.463015 0.896691 O\n0.316265 0.012811 0.313183 O\n0.266882 0.424150 0.667060 O\n0.816268 0.512806 0.191279 O\n0.766888 0.075846 0.337405 O\n",
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"elements": [
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],
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"volume": 336.2775610584889,
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"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-109915",
"created_at": "2022-09-04T14:38:27.184365Z",
"updated_at": "2022-09-04T14:38:27.184402Z",
"structure_string": "Ba1 Na1 H6 Ir1\n1.0\n4.769322 -0.000000 2.753569\n1.589774 4.496560 2.753569\n-0.000000 -0.000000 5.507138\nBa Na H Ir\n1 1 6 1\ndirect\n0.749999 0.750000 0.750001 Ba\n0.250000 0.250000 0.250000 Na\n0.782298 0.217702 0.217702 H\n0.217701 0.782298 0.217702 H\n0.782297 0.782298 0.217703 H\n0.217701 0.782298 0.782299 H\n0.782298 0.217702 0.782299 H\n0.217702 0.217702 0.782299 H\n0.000000 0.000000 0.000000 Ir\n",
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],
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"formula_anonymous": "ABCD6",
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"spacegroup": 216
}
]
}