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{
"id": "jvasp-28672",
"created_at": "2022-09-04T14:37:32.053980Z",
"updated_at": "2022-09-04T14:37:32.054007Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.225414 -0.000048 -0.000005\n-1.612749 2.793186 -0.000035\n-0.000051 -0.000442 33.071278\nMo W Se S\n2 2 2 6\ndirect\n0.333259 0.666556 0.091887 Mo\n0.333244 0.666433 0.468224 Mo\n0.666814 0.333575 0.280268 W\n0.666680 0.333442 0.662540 W\n0.333315 0.666694 0.714563 Se\n0.333358 0.666812 0.610471 Se\n0.333411 0.666761 0.327579 S\n0.666587 0.333206 0.044857 S\n0.666515 0.332969 0.421173 S\n0.666616 0.333280 0.138952 S\n0.666668 0.333289 0.515298 S\n0.333524 0.666992 0.232942 S\n",
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{
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"updated_at": "2022-09-04T14:37:18.879079Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n4.825525 -0.025087 -0.022818\n0.251679 5.561854 0.007500\n0.192159 0.712366 7.542454\nLi V O F\n1 6 7 5\ndirect\n0.496636 0.847166 0.152773 Li\n-0.000457 0.005256 0.971658 V\n0.441900 0.462387 -0.000259 V\n0.558469 0.213885 0.327274 V\n0.519875 0.844433 0.668131 V\n0.989945 0.671702 0.339197 V\n0.987646 0.313557 0.668317 V\n0.829791 0.377690 0.433393 O\n0.813697 0.017685 0.751515 O\n0.678522 0.882716 0.415587 O\n0.326351 0.796799 0.910513 O\n0.323055 0.501178 0.237856 O\n0.175424 0.300255 0.896978 O\n0.679230 0.178763 0.089024 O\n0.673501 0.511687 0.763892 F\n0.175554 0.992177 0.228469 F\n0.185138 0.648344 0.579311 F\n0.326731 0.157483 0.564886 F\n0.820293 0.685699 0.089433 F\n",
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"elements": [
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"formula_anonymous": "AB5C6D7",
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{
"id": "jvasp-43510",
"created_at": "2022-09-04T14:37:16.818051Z",
"updated_at": "2022-09-04T14:37:16.818071Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n5.700810 0.000000 -0.000000\n2.850405 4.908301 -0.000263\n2.850405 1.635852 4.627678\nLi Co Ni O\n2 2 2 8\ndirect\n0.121159 0.128840 0.128841 Li\n0.878839 0.871159 0.871160 Li\n0.500000 -0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n-0.000001 0.499999 0.500001 Ni\n0.499999 0.499999 0.500001 Ni\n0.265327 0.263567 0.263567 O\n0.263564 0.263340 0.709528 O\n0.263564 0.709527 0.263341 O\n0.707538 0.263567 0.263567 O\n0.292460 0.736432 0.736434 O\n0.736434 0.736659 0.290473 O\n0.736434 0.290472 0.736660 O\n0.734671 0.736432 0.736434 O\n",
"nsites": 14,
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"volume": 129.49085938777299,
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"formula_full": "Li2 Co2 Ni2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-50738",
"created_at": "2022-09-04T14:37:16.820328Z",
"updated_at": "2022-09-04T14:37:16.820344Z",
"structure_string": "Li3 Cu3 C3 O9\n1.0\n0.000000 8.280961 0.000236\n2.959860 0.000000 0.000000\n0.000000 -4.140293 -7.171656\nLi Cu C O\n3 3 3 9\ndirect\n0.670808 0.500000 0.968340 Li\n0.031661 0.500000 0.702468 Li\n0.297533 0.500000 0.329194 Li\n0.978427 0.000000 0.333747 Cu\n0.666249 0.000000 0.644679 Cu\n0.355321 0.000000 0.021570 Cu\n-0.000000 0.000000 0.000000 C\n0.333332 0.000000 0.666667 C\n0.666667 0.500000 0.333333 C\n0.225474 0.000000 0.738300 O\n0.944084 0.000000 0.822815 O\n0.848228 0.500000 0.430214 O\n0.569785 0.500000 0.418012 O\n0.878732 0.000000 0.055917 O\n0.581988 0.500000 0.151773 O\n0.177187 0.000000 0.121268 O\n0.512826 0.000000 0.774526 O\n0.261700 0.000000 0.487174 O\n",
"nsites": 18,
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"volume": 175.77787632379875,
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"formula_full": "Li3 Cu3 C3 O9",
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{
"id": "jvasp-35674",
"created_at": "2022-09-04T14:37:31.786123Z",
"updated_at": "2022-09-04T14:37:31.786148Z",
"structure_string": "Ti1 Fe1 Co1 Ge1\n1.0\n2.904948 2.904948 0.000000\n2.904948 0.000000 -2.904948\n-0.000000 2.904948 -2.904948\nTi Fe Co Ge\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ti1 Fe1 Co1 Ge1",
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},
{
"id": "jvasp-9526",
"created_at": "2022-09-04T14:37:18.819137Z",
"updated_at": "2022-09-04T14:37:18.819164Z",
"structure_string": "Zn2 Cr2 S2 F10\n1.0\n5.970665 -1.105257 0.080465\n0.614326 6.799544 1.162688\n1.889676 2.109252 6.592397\nZn Cr S F\n2 2 2 10\ndirect\n0.527563 0.347278 0.859624 Zn\n0.127411 -0.012986 0.475416 Zn\n0.043869 0.479792 0.454361 Cr\n0.029557 0.462118 -0.030769 Cr\n0.341154 0.045320 0.843124 S\n0.461595 0.144291 0.532629 S\n0.115158 0.192619 0.160724 F\n-0.073368 0.172191 0.555780 F\n0.955129 0.729019 0.772441 F\n0.187004 0.781215 0.359007 F\n0.339679 0.444040 0.344439 F\n0.706463 0.312541 0.065522 F\n0.749018 0.529373 0.560714 F\n0.358873 0.582249 0.855790 F\n0.982112 0.563906 0.178894 F\n0.080800 0.376260 0.745185 F\n",
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],
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"density_atomic": 0.06296423590706764,
"volume": 254.11250957790193,
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"formula_full": "Zn2 Cr2 S2 F10",
"formula_reduced": "ZnCrSF5",
"formula_anonymous": "ABCD5",
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"spacegroup": 1
},
{
"id": "jvasp-49179",
"created_at": "2022-09-04T14:37:09.561235Z",
"updated_at": "2022-09-04T14:37:09.561251Z",
"structure_string": "K2 Mg2 P6 O18\n1.0\n3.321702 -5.753357 0.000000\n3.321702 5.753357 0.000000\n0.000000 0.000000 9.863437\nK Mg P O\n2 2 6 18\ndirect\n0.666667 0.333333 0.500000 K\n0.666667 0.333333 0.000000 K\n0.333333 0.666667 0.500000 Mg\n0.333333 0.666667 0.000000 Mg\n0.714978 0.773010 0.250000 P\n0.226989 0.285021 0.750000 P\n0.226989 0.941969 0.250000 P\n0.058030 0.773010 0.750000 P\n0.058031 0.285021 0.250000 P\n0.714978 0.941969 0.750000 P\n0.076625 0.668664 0.619694 O\n0.239388 0.190857 0.250000 O\n0.951469 0.760611 0.250000 O\n0.809143 0.048530 0.250000 O\n0.809142 0.760611 0.750000 O\n0.951469 0.190857 0.750000 O\n0.239388 0.048531 0.750000 O\n0.076625 0.668664 0.880306 O\n0.592038 0.668663 0.380306 O\n0.076625 0.407962 0.119694 O\n0.592038 0.668663 0.119694 O\n0.331336 0.923375 0.119694 O\n0.331336 0.407961 0.880306 O\n0.331336 0.923375 0.380306 O\n0.331336 0.407961 0.619694 O\n0.076625 0.407962 0.380306 O\n0.592038 0.923375 0.880306 O\n0.592038 0.923375 0.619694 O\n",
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"volume": 376.99905516932427,
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"formula_full": "K2 Mg2 P6 O18",
"formula_reduced": "KMg(PO3)3",
"formula_anonymous": "ABC3D9",
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{
"id": "jvasp-47661",
"created_at": "2022-09-04T14:37:18.919380Z",
"updated_at": "2022-09-04T14:37:18.919406Z",
"structure_string": "Li4 Co4 Sn4 O16\n1.0\n6.047705 0.000000 0.000000\n0.000000 6.047705 -0.000000\n-0.000000 0.000000 8.540879\nLi Co Sn O\n4 4 4 16\ndirect\n0.000000 0.203021 0.000000 Li\n0.000000 0.796980 0.500000 Li\n0.203021 0.000000 0.250000 Li\n0.796980 0.000000 0.750000 Li\n0.253637 0.253637 0.625000 Co\n0.253637 0.746364 0.875000 Co\n0.746364 0.253637 0.375000 Co\n0.746364 0.746364 0.125000 Co\n0.776527 0.500000 0.750000 Sn\n0.500000 0.776527 0.500000 Sn\n0.500000 0.223474 0.000000 Sn\n0.223474 0.500000 0.250000 Sn\n0.747806 0.006769 0.502381 O\n0.747806 0.993232 -0.002381 O\n0.743004 0.482077 0.994722 O\n0.743004 0.517923 0.505278 O\n0.517923 0.743004 0.744722 O\n0.517923 0.256997 0.755278 O\n0.482077 0.743004 0.255278 O\n0.993232 0.747806 0.252381 O\n0.256997 0.517923 0.494722 O\n0.256997 0.482077 0.005278 O\n0.252195 0.006769 0.497619 O\n0.252195 0.993232 0.002381 O\n0.006769 0.252195 0.752381 O\n0.993232 0.252195 0.247619 O\n0.482077 0.256997 0.244722 O\n0.006769 0.747806 0.747619 O\n",
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],
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"density": 5.285604238478787,
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"volume": 312.3803926431327,
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"formula_full": "Li4 Co4 Sn4 O16",
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"spacegroup": 95
},
{
"id": "jvasp-58270",
"created_at": "2022-09-04T14:37:18.816548Z",
"updated_at": "2022-09-04T14:37:18.816579Z",
"structure_string": "Li2 Ti2 Si4 O12\n1.0\n5.140040 0.011702 1.349932\n1.507486 6.356445 0.789669\n0.001168 0.118806 6.579239\nLi Ti Si O\n2 2 4 12\ndirect\n0.750000 0.267028 0.732973 Li\n0.250000 0.732973 0.267027 Li\n0.250000 0.086824 0.913176 Ti\n0.750000 0.913177 0.086824 Ti\n0.221393 0.204050 0.391429 Si\n0.278608 0.608572 0.795950 Si\n0.778608 0.795951 0.608571 Si\n0.721393 0.391429 0.204049 Si\n0.169700 0.110747 0.634565 O\n0.330302 0.365436 0.889254 O\n0.425603 0.364361 0.344701 O\n0.074398 0.655300 0.635639 O\n0.836880 0.215746 0.026333 O\n0.574398 0.635640 0.655299 O\n0.163120 0.784255 0.973667 O\n0.336880 0.026333 0.215745 O\n0.669700 0.634565 0.110746 O\n0.830301 0.889254 0.365435 O\n0.925603 0.344701 0.364361 O\n0.663121 0.973668 0.784254 O\n",
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],
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"formula_full": "Li2 Ti2 Si4 O12",
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{
"id": "jvasp-9511",
"created_at": "2022-09-04T14:37:09.123380Z",
"updated_at": "2022-09-04T14:37:09.123408Z",
"structure_string": "Mg2 Mn2 Si2 O10\n1.0\n5.044609 -0.288418 0.110981\n-1.483172 5.169285 -0.047282\n-1.486825 -2.257822 6.219795\nMg Mn Si O\n2 2 2 10\ndirect\n0.356522 0.217855 0.771505 Mg\n0.642545 0.783083 0.241251 Mg\n-0.000481 0.500490 0.506472 Mn\n-0.000464 0.500483 0.006466 Mn\n0.693223 0.822481 0.748228 Si\n0.305834 0.178517 0.264696 Si\n0.699687 0.636157 0.909889 O\n0.983671 0.855418 0.661815 O\n0.299371 0.364850 0.103046 O\n0.015378 0.145560 0.351114 O\n0.593432 0.294640 0.477032 O\n0.300476 0.872673 0.126214 O\n0.405586 0.706356 0.535930 O\n0.698584 0.128327 0.886713 O\n0.888292 0.558942 0.255056 O\n0.110756 0.442015 0.757872 O\n",
"nsites": 16,
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],
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"formula_full": "Mg2 Mn2 Si2 O10",
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},
{
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"created_at": "2022-09-04T14:37:31.683796Z",
"updated_at": "2022-09-04T14:37:31.683824Z",
"structure_string": "Li2 Ca1 Hf1 F8\n1.0\n5.105146 -0.000045 0.000029\n-0.000297 5.105133 0.000039\n-2.552353 -2.552499 5.275470\nLi Ca Hf F\n2 1 1 8\ndirect\n0.250021 0.750002 0.500016 Li\n0.500005 0.500005 0.999986 Li\n0.000017 0.000006 0.000003 Ca\n0.749996 0.250000 0.499999 Hf\n0.995198 0.394706 0.359981 F\n0.735336 0.875904 0.178019 F\n0.034718 0.004801 0.640013 F\n0.605303 0.635208 0.640051 F\n0.364780 0.965262 0.359961 F\n0.697839 0.264615 0.821954 F\n0.442693 0.302180 0.178052 F\n0.124100 0.557303 0.821968 F\n",
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],
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{
"id": "jvasp-103157",
"created_at": "2022-09-04T14:37:08.926526Z",
"updated_at": "2022-09-04T14:37:08.926548Z",
"structure_string": "Rb2 Hg1 Rh1 F6\n1.0\n5.471783 -0.000000 3.159135\n1.823928 5.158846 3.159135\n0.000000 0.000000 6.318271\nRb Hg Rh F\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Hg\n0.000000 0.000000 0.000000 Rh\n0.773702 0.226298 0.226297 F\n0.226298 0.226298 0.773702 F\n0.226298 0.773703 0.773701 F\n0.226298 0.773703 0.226297 F\n0.773702 0.226298 0.773701 F\n0.773702 0.773703 0.226297 F\n",
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}
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}