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{
"id": "jvasp-47597",
"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",
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{
"id": "jvasp-12553",
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"structure_string": "Na2 H2 C2 O4\n1.0\n4.385134 0.001749 -1.400349\n-0.798092 4.311897 -1.400349\n-0.061458 -0.073907 6.076659\nNa H C O\n2 2 2 4\ndirect\n0.863761 0.136239 0.250000 Na\n0.136238 0.863762 0.750000 Na\n0.445514 0.554487 0.250000 H\n0.554486 0.445514 0.750000 H\n0.280368 0.719632 0.250000 C\n0.719631 0.280368 0.750000 C\n0.336706 0.950250 0.187824 O\n0.049751 0.663294 0.312176 O\n0.950248 0.336706 0.687824 O\n0.663293 0.049750 0.812175 O\n",
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"density_atomic": 0.0877192501895024,
"volume": 114.0000624537569,
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"formula_full": "Na2 H2 C2 O4",
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"formula_anonymous": "ABCD2",
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"spacegroup": 15
},
{
"id": "jvasp-51701",
"created_at": "2022-09-04T14:38:26.789838Z",
"updated_at": "2022-09-04T14:38:26.789867Z",
"structure_string": "Ba2 H10 Cl2 O6\n1.0\n4.532074 -0.000000 -0.000000\n0.000000 4.532074 0.000000\n0.000000 -0.000000 11.476453\nBa H Cl O\n2 10 2 6\ndirect\n0.500000 0.000000 0.818969 Ba\n0.000000 0.500000 0.181031 Ba\n0.500000 0.000000 0.519949 H\n0.000000 0.500000 0.480051 H\n0.500000 0.317935 0.375407 H\n0.182064 0.000000 0.375407 H\n0.500000 0.682064 0.375407 H\n0.000000 0.817935 0.624593 H\n0.000000 0.182064 0.624593 H\n0.317935 0.500000 0.624593 H\n0.682064 0.500000 0.624593 H\n0.817935 0.000000 0.375407 H\n0.000000 0.500000 0.903453 Cl\n0.500000 0.000000 0.096546 Cl\n0.000000 0.500000 0.564895 O\n0.500000 0.500000 0.676930 O\n0.000000 0.000000 0.676930 O\n0.000000 0.000000 0.323070 O\n0.500000 0.500000 0.323070 O\n0.500000 0.000000 0.435105 O\n",
"nsites": 20,
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"volume": 235.72284133489643,
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"formula_full": "Ba2 H10 Cl2 O6",
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{
"id": "jvasp-44771",
"created_at": "2022-09-04T14:38:11.401077Z",
"updated_at": "2022-09-04T14:38:11.401101Z",
"structure_string": "Li2 Co2 Sb2 O8\n1.0\n5.886000 0.000000 0.000000\n2.942999 5.394626 0.001302\n2.942999 1.799437 5.085668\nLi Co Sb O\n2 2 2 8\ndirect\n0.143227 0.106773 0.106773 Li\n0.856773 0.893228 0.893227 Li\n-0.000000 0.500001 0.500000 Co\n0.500000 0.500001 0.500000 Co\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.263817 0.253537 0.253537 O\n0.274735 0.243656 0.706876 O\n0.274735 0.706877 0.243655 O\n0.729110 0.253537 0.253537 O\n0.270890 0.746464 0.746463 O\n0.725265 0.756345 0.293123 O\n0.725265 0.293124 0.756344 O\n0.736182 0.746464 0.746463 O\n",
"nsites": 14,
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"formula_full": "Li2 Co2 Sb2 O8",
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},
{
"id": "jvasp-12293",
"created_at": "2022-09-04T14:38:14.626463Z",
"updated_at": "2022-09-04T14:38:14.626481Z",
"structure_string": "Na2 Ca2 Ta3 O10\n1.0\n3.941722 0.000000 -0.529862\n-0.071227 3.941078 -0.529862\n-0.049402 -0.050302 14.558953\nNa Ca Ta O\n2 2 3 10\ndirect\n0.711667 0.711668 0.423335 Na\n0.288333 0.288333 0.576665 Na\n0.576527 0.576528 0.153055 Ca\n0.423472 0.423473 0.846945 Ca\n0.855847 0.855849 0.711698 Ta\n0.000000 0.000000 0.000000 Ta\n0.144152 0.144152 0.288302 Ta\n0.069076 0.069076 0.138152 O\n0.790621 0.790623 0.581244 O\n0.930923 0.930925 0.861848 O\n0.633716 0.133716 0.267432 O\n0.133716 0.633716 0.267432 O\n0.366283 0.866285 0.732568 O\n0.866284 0.366285 0.732568 O\n0.209378 0.209378 0.418756 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.07523525933880847,
"volume": 225.95788396825424,
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"formula_full": "Na2 Ca2 Ta3 O10",
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"formula_anonymous": "A2B2C3D10",
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"spacegroup": 139
},
{
"id": "jvasp-12303",
"created_at": "2022-09-04T14:38:14.634066Z",
"updated_at": "2022-09-04T14:38:14.634093Z",
"structure_string": "Rb1 Ca2 Nb3 O10\n1.0\n3.956432 -0.000000 0.000000\n-0.000000 3.956432 -0.000000\n-0.000000 0.000000 15.162358\nRb Ca Nb O\n1 2 3 10\ndirect\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.849829 Ca\n0.500000 0.500000 0.150171 Ca\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.282734 Nb\n0.000000 0.000000 0.717266 Nb\n0.000000 0.000000 0.598143 O\n0.000000 0.000000 0.401858 O\n0.500000 0.000000 0.746338 O\n0.000000 0.500000 0.746338 O\n0.500000 0.000000 0.253662 O\n0.000000 0.500000 0.253662 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.130420 O\n0.000000 0.000000 0.869580 O\n",
"nsites": 16,
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],
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"volume": 237.34175983579416,
"volume_molar": 8.933159287232918,
"formula_full": "Rb1 Ca2 Nb3 O10",
"formula_reduced": "RbCa2Nb3O10",
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"spacegroup": 123
},
{
"id": "jvasp-57325",
"created_at": "2022-09-04T14:38:14.456350Z",
"updated_at": "2022-09-04T14:38:14.456370Z",
"structure_string": "Rb2 Zr2 Mn2 F14\n1.0\n0.000000 6.440938 -0.019952\n8.328518 0.000000 0.000000\n0.000000 -2.975734 -5.712330\nRb Zr Mn F\n2 2 2 14\ndirect\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.690958 0.250000 0.808726 Zr\n0.309043 0.750000 0.191274 Zr\n0.308330 0.250000 0.191378 Mn\n0.691671 0.750000 0.808622 Mn\n0.298978 0.504915 0.201155 F\n0.496476 0.750000 0.004014 F\n0.503525 0.250000 0.995985 F\n0.943222 0.250000 0.160943 F\n0.665192 0.250000 0.467619 F\n0.298978 0.995085 0.201155 F\n0.701023 0.495085 0.798845 F\n0.056778 0.750000 0.839056 F\n0.967889 0.750000 0.165409 F\n0.334809 0.750000 0.532381 F\n0.338759 0.250000 0.556373 F\n0.661242 0.750000 0.443626 F\n0.701023 0.004915 0.798845 F\n0.032112 0.250000 0.834590 F\n",
"nsites": 20,
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},
{
"id": "jvasp-112280",
"created_at": "2022-09-04T14:38:26.122536Z",
"updated_at": "2022-09-04T14:38:26.122561Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.821930 -0.040748 0.267358\n-0.000828 4.864060 0.737525\n0.067410 0.208889 14.436653\nLi Mn Co O\n7 2 3 12\ndirect\n0.091030 0.418528 0.817339 Li\n0.743228 0.762733 0.514699 Li\n0.412113 0.079397 0.175876 Li\n0.595904 0.909154 0.807534 Li\n0.246717 0.252837 0.507681 Li\n0.912089 0.579320 0.175917 Li\n0.168327 0.833515 0.663607 Li\n-0.000463 -0.004152 0.001162 Mn\n0.499601 0.496489 0.001032 Mn\n0.332082 0.669414 0.335112 Co\n0.831969 0.169044 0.335334 Co\n0.668263 0.334432 0.663776 Co\n0.797543 0.470026 0.403741 O\n0.536194 0.197709 0.928373 O\n0.205390 0.526247 0.590011 O\n0.869327 0.872079 0.261105 O\n0.036688 0.699146 0.927394 O\n0.707042 0.069751 0.586462 O\n0.369244 0.371232 0.261277 O\n0.628588 0.599157 0.742826 O\n0.296994 0.968090 0.404812 O\n0.960923 0.292627 0.077847 O\n0.130331 0.141127 0.739126 O\n0.460864 0.792098 0.077959 O\n",
"nsites": 24,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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},
{
"id": "jvasp-112298",
"created_at": "2022-09-04T14:38:26.126018Z",
"updated_at": "2022-09-04T14:38:26.126044Z",
"structure_string": "Ba2 Sm2 Co4 O12\n1.0\n3.866696 -0.000000 0.000000\n0.000000 7.607637 0.000000\n-0.000000 -0.000000 7.735334\nBa Sm Co O\n2 2 4 12\ndirect\n0.500000 0.000000 0.250001 Ba\n0.500000 0.000000 0.749999 Ba\n0.500000 0.500000 0.250004 Sm\n0.500000 0.500000 0.749996 Sm\n-0.000000 0.748646 0.500000 Co\n-0.000000 0.251354 0.500000 Co\n-0.000000 0.748641 -0.000000 Co\n-0.000000 0.251359 -0.000000 Co\n-0.000000 0.722328 0.750000 O\n-0.000000 0.722328 0.249999 O\n0.500000 0.277669 0.500000 O\n0.500000 0.722332 0.500000 O\n0.500000 0.277650 -0.000000 O\n0.000000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.277672 0.750000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.722350 -0.000000 O\n-0.000000 0.277672 0.249999 O\n",
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"formula_full": "Ba2 Sm2 Co4 O12",
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{
"id": "jvasp-110133",
"created_at": "2022-09-04T14:38:14.657331Z",
"updated_at": "2022-09-04T14:38:14.657349Z",
"structure_string": "Y1 In1 Pd1 Au1\n1.0\n4.219982 -0.000000 2.436408\n1.406661 3.978637 2.436408\n-0.000000 -0.000000 4.872816\nY In Pd Au\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500001 In\n0.250000 0.250000 0.250000 Pd\n0.749999 0.750001 0.750001 Au\n",
"nsites": 4,
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],
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},
{
"id": "jvasp-9487",
"created_at": "2022-09-04T14:38:27.586209Z",
"updated_at": "2022-09-04T14:38:27.586230Z",
"structure_string": "Ti2 Zn2 Si2 O10\n1.0\n5.429903 -0.032013 0.007963\n-0.698068 5.384952 -0.006256\n-2.128784 -2.390304 6.590331\nTi Zn Si O\n2 2 2 10\ndirect\n0.006505 0.493682 0.506379 Ti\n0.991512 0.508617 0.006400 Ti\n0.822898 0.912522 0.355583 Zn\n0.410447 0.325306 0.855731 Zn\n0.325290 0.137402 0.230899 Si\n0.635331 0.827489 0.730797 Si\n0.272548 0.321893 0.086006 O\n0.135564 0.186960 0.371230 O\n0.684968 0.637967 0.871305 O\n0.820062 0.774928 0.586095 O\n0.324056 0.737585 0.584251 O\n0.696609 0.141287 0.866917 O\n0.639090 0.198920 0.367130 O\n0.235736 0.826055 0.084569 O\n0.069892 0.396490 0.731891 O\n0.894021 0.571918 0.231779 O\n",
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],
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"formula_full": "Ti2 Zn2 Si2 O10",
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"spacegroup": 9
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{
"id": "jvasp-112358",
"created_at": "2022-09-04T14:38:26.137711Z",
"updated_at": "2022-09-04T14:38:26.137733Z",
"structure_string": "Li4 Ti4 Cr4 O16\n1.0\n4.950625 0.000011 -0.000001\n-0.000031 9.571740 -0.000007\n-0.000002 0.000003 5.926722\nLi Ti Cr O\n4 4 4 16\ndirect\n0.559924 0.966907 0.125000 Li\n0.559925 0.966907 0.625000 Li\n0.940074 0.466907 0.125000 Li\n0.940075 0.466907 0.624999 Li\n0.504890 0.643328 0.124999 Ti\n0.504890 0.643328 0.625000 Ti\n0.995109 0.143328 0.125000 Ti\n0.995109 0.143328 0.624999 Ti\n0.008287 0.862041 0.875000 Cr\n0.491714 0.362041 0.375000 Cr\n0.008287 0.862041 0.374999 Cr\n0.491714 0.362041 0.874999 Cr\n0.205569 0.214401 0.875000 O\n0.205570 0.214401 0.375000 O\n0.720411 0.285074 0.624999 O\n0.720411 0.285075 0.125000 O\n0.779589 0.785074 0.625000 O\n0.779588 0.785074 0.125000 O\n0.788624 0.037273 0.875000 O\n0.309391 0.457974 0.624999 O\n0.711376 0.537272 0.875000 O\n0.711376 0.537273 0.374999 O\n0.190610 0.957974 0.625000 O\n0.190610 0.957974 0.124999 O\n0.294431 0.714402 0.375000 O\n0.309390 0.457974 0.125000 O\n0.788623 0.037273 0.375000 O\n0.294430 0.714401 0.875000 O\n",
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],
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"volume": 280.8442137329644,
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"formula_full": "Li4 Ti4 Cr4 O16",
"formula_reduced": "LiTiCrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 26
}
]
}