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{
"id": "jvasp-97001",
"created_at": "2022-09-04T14:36:08.847195Z",
"updated_at": "2022-09-04T14:36:08.847221Z",
"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
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{
"id": "jvasp-96750",
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"updated_at": "2022-09-04T14:36:15.811306Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.017930 0.000000 0.000000\n0.000000 6.795420 0.000000\n0.000000 0.000000 8.912388\nNa Co P O\n4 4 4 16\ndirect\n0.029728 0.750000 0.647195 Na\n0.970272 0.250000 0.352805 Na\n0.529728 0.250000 0.852805 Na\n0.470272 0.750000 0.147195 Na\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.536007 0.750000 0.823315 P\n0.963993 0.750000 0.323315 P\n0.463993 0.250000 0.176685 P\n0.036007 0.250000 0.676685 P\n0.255709 0.750000 0.382728 O\n0.755709 0.250000 0.117273 O\n0.182215 0.435897 0.620668 O\n0.550873 0.750000 0.647093 O\n0.050873 0.250000 0.852908 O\n0.449127 0.250000 0.352907 O\n0.949127 0.750000 0.147093 O\n0.682215 0.935897 0.879333 O\n0.182215 0.064103 0.620668 O\n0.317785 0.435897 0.120668 O\n0.817785 0.564103 0.379332 O\n0.317785 0.064103 0.120668 O\n0.817785 0.935897 0.379332 O\n0.682215 0.564103 0.879333 O\n0.244291 0.750000 0.882728 O\n0.744291 0.250000 0.617273 O\n",
"nsites": 28,
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"P",
"O"
],
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"density_atomic": 0.0921346612584981,
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"formula_full": "Na4 Co4 P4 O16",
"formula_reduced": "NaCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-95270",
"created_at": "2022-09-04T14:36:16.268388Z",
"updated_at": "2022-09-04T14:36:16.268404Z",
"structure_string": "Mg4 Al4 B4 O16\n1.0\n4.359985 0.000000 0.000000\n0.000000 5.716348 0.000000\n0.000000 0.000000 9.922780\nMg Al B O\n4 4 4 16\ndirect\n0.014063 0.750000 0.723959 Mg\n0.514064 0.250000 0.776041 Mg\n0.985938 0.250000 0.276041 Mg\n0.485937 0.750000 0.223959 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500000 Al\n0.500001 0.000000 0.500000 Al\n0.089708 0.250000 0.587885 B\n0.910293 0.750000 0.412115 B\n0.410293 0.250000 0.087885 B\n0.589708 0.750000 0.912115 B\n0.233895 0.461059 0.649287 O\n0.766106 0.538941 0.350713 O\n0.266105 0.461059 0.149287 O\n0.233895 0.038941 0.649287 O\n0.754931 0.750000 0.055791 O\n0.266105 0.038941 0.149287 O\n0.254930 0.250000 0.444209 O\n0.745071 0.750000 0.555791 O\n0.241104 0.750000 0.418976 O\n0.741105 0.250000 0.081024 O\n0.733896 0.961059 0.850713 O\n0.258896 0.750000 0.918976 O\n0.733896 0.538941 0.850713 O\n0.766106 0.961059 0.350713 O\n0.245070 0.250000 0.944209 O\n0.758897 0.250000 0.581024 O\n",
"nsites": 28,
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],
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"density": 3.3866507682701865,
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"volume": 247.30734649748428,
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"formula_full": "Mg4 Al4 B4 O16",
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{
"id": "jvasp-42268",
"created_at": "2022-09-04T14:36:18.426890Z",
"updated_at": "2022-09-04T14:36:18.426904Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.778685 0.000000 0.000000\n0.000000 6.201839 0.000000\n0.000000 0.000000 9.991484\nLi Mn Si O\n4 4 4 16\ndirect\n0.056126 0.006586 0.219081 Li\n0.443873 0.006586 0.719081 Li\n0.556126 0.506586 0.280919 Li\n0.943873 0.506586 0.780919 Li\n0.000002 0.256522 0.499996 Mn\n0.499997 0.256522 -0.000004 Mn\n0.500002 0.756522 0.000004 Mn\n-0.000002 0.756522 0.500004 Mn\n0.906305 0.006521 0.905884 Si\n0.593694 0.006521 0.405884 Si\n0.406305 0.506521 0.594115 Si\n0.093694 0.506521 0.094116 Si\n0.754978 0.229428 0.850288 O\n0.742905 0.506520 0.594594 O\n0.757094 0.506520 0.094594 O\n0.745021 0.229428 0.350288 O\n0.745004 0.783600 0.350304 O\n0.759655 0.006526 0.558870 O\n0.240344 0.506526 0.441129 O\n0.245004 0.283599 0.149696 O\n0.254978 0.729428 0.649711 O\n0.242905 0.006519 0.905406 O\n0.257094 0.006519 0.405406 O\n0.245021 0.729428 0.149712 O\n0.754995 0.783600 0.850304 O\n0.259655 0.506526 0.941129 O\n0.254995 0.283599 0.649696 O\n0.740344 0.006526 0.058871 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Si",
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],
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"density": 3.453537316811955,
"density_atomic": 0.0945581882758199,
"volume": 296.11396443347536,
"volume_molar": 6.368714195785794,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-52825",
"created_at": "2022-09-04T14:36:13.762685Z",
"updated_at": "2022-09-04T14:36:13.762716Z",
"structure_string": "Rb3 H3 Se3 O12\n1.0\n-4.631904 0.003311 0.003781\n-0.077088 -7.516054 -0.003675\n2.228007 3.732364 9.636576\nRb H Se O\n3 3 3 12\ndirect\n0.997883 0.492660 0.000268 Rb\n0.427913 0.919944 0.670295 Rb\n0.570698 0.251099 0.328702 Rb\n0.457083 0.873156 0.008111 H\n0.852890 0.554277 0.685036 H\n0.147236 0.870641 0.316379 H\n0.989522 0.001218 0.997150 Se\n0.295312 0.407016 0.665143 Se\n0.706943 0.742462 0.334527 Se\n0.929833 0.848872 0.260355 O\n0.070532 0.588447 0.740264 O\n0.918456 0.691763 0.461423 O\n0.085079 0.231694 0.537813 O\n0.475646 0.908672 0.393667 O\n0.290593 0.891350 0.064303 O\n0.945629 0.187608 0.131101 O\n0.065671 0.060863 0.871439 O\n0.468027 0.346506 0.795222 O\n0.706295 0.834714 0.935652 O\n0.524728 0.513551 0.606590 O\n0.536121 0.553897 0.203775 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.06259586468737265,
"volume": 335.48542072039294,
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"formula_full": "Rb3 H3 Se3 O12",
"formula_reduced": "RbHSeO4",
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"spacegroup": 1
},
{
"id": "jvasp-43334",
"created_at": "2022-09-04T14:36:08.693925Z",
"updated_at": "2022-09-04T14:36:08.693954Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.898679 0.000001 -0.000000\n0.000001 -2.828255 7.678975\n2.449341 -4.242380 -0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.437571 0.312713 0.124857 Li\n0.137938 0.413813 0.724124 Li\n0.013619 0.040856 0.972763 Ni\n0.561885 0.685657 0.876228 Ni\n0.865940 0.597818 0.268121 P\n0.709564 0.128690 0.580874 P\n0.158852 0.531767 0.027395 O\n0.016343 0.194741 0.567002 O\n0.559163 0.531767 0.281985 O\n0.416654 0.194741 0.821602 O\n0.761744 0.194741 0.221912 O\n0.932550 0.797648 0.134901 O\n0.642954 0.928862 0.714091 O\n0.813753 0.531767 0.627084 O\n",
"nsites": 14,
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],
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"density_atomic": 0.08772758661926447,
"volume": 159.5849212262005,
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"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-98011",
"created_at": "2022-09-04T14:36:11.572612Z",
"updated_at": "2022-09-04T14:36:11.572640Z",
"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n6.570765 0.000000 -2.134624\n0.000000 7.066268 0.000000\n-0.033853 0.000000 8.929054\nK Ce Ge Se\n2 2 2 8\ndirect\n0.248512 0.718208 0.938551 K\n0.751489 0.218208 0.061450 K\n0.732195 0.213034 0.555228 Ce\n0.267806 0.713035 0.444772 Ce\n0.716829 0.746383 0.315710 Ge\n0.283172 0.246383 0.684290 Ge\n0.917849 0.750958 0.144522 Se\n0.082152 0.250957 0.855478 Se\n0.492755 0.968883 0.719784 Se\n0.927575 0.805867 0.581424 Se\n0.072426 0.305867 0.418576 Se\n0.463459 0.991959 0.265963 Se\n0.536542 0.491959 0.734037 Se\n0.507246 0.468883 0.280216 Se\n",
"nsites": 14,
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],
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"density": 4.55320682401795,
"density_atomic": 0.03381051507681705,
"volume": 414.07236678270596,
"volume_molar": 17.811443411370025,
"formula_full": "K2 Ce2 Ge2 Se8",
"formula_reduced": "KCeGeSe4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-94993",
"created_at": "2022-09-04T14:36:13.550645Z",
"updated_at": "2022-09-04T14:36:13.550666Z",
"structure_string": "Li1 Cu1 P1 O4\n1.0\n4.965129 -0.000000 -0.000001\n-2.482564 3.313126 2.482565\n0.000001 -0.000000 4.965129\nLi Cu P O\n1 1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.750001 0.500001 0.750000 P\n0.698111 0.763105 0.435553 O\n0.801344 0.236896 0.698110 O\n0.435553 0.236896 0.064995 O\n0.064995 0.763105 0.801344 O\n",
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"density_atomic": 0.08570359002920924,
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"formula_full": "Li1 Cu1 P1 O4",
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"spacegroup": 82
},
{
"id": "jvasp-97982",
"created_at": "2022-09-04T14:36:19.516454Z",
"updated_at": "2022-09-04T14:36:19.516481Z",
"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n12.296289 0.017513 -3.431725\n-7.041403 10.080559 -3.431725\n-0.006221 -0.011954 12.849590\nBa Cd Sn S\n8 8 8 32\ndirect\n0.998622 0.998622 0.000001 Ba\n0.245033 0.242817 0.495044 Ba\n0.747773 0.749989 0.504957 Ba\n0.992817 0.495033 0.995044 Ba\n0.748622 0.248622 0.500000 Ba\n0.244700 0.744700 0.500000 Ba\n0.494700 0.494700 0.000000 Ba\n0.499989 0.997773 0.004957 Ba\n0.329707 0.978731 0.249516 Cd\n0.830192 0.979215 0.250485 Cd\n0.728731 0.579707 0.749516 Cd\n0.729215 0.080192 0.750485 Cd\n0.261189 0.485809 0.248329 Cd\n0.237481 0.012860 0.751672 Cd\n0.762860 0.487481 0.251672 Cd\n0.235810 0.511189 0.748329 Cd\n0.487056 0.763246 0.250972 Sn\n0.512275 0.236085 0.749029 Sn\n0.016634 0.652398 0.750296 Sn\n0.402398 0.266633 0.250295 Sn\n0.016338 0.152103 0.749705 Sn\n0.513247 0.737056 0.750972 Sn\n0.902103 0.266338 0.249705 Sn\n0.986085 0.762275 0.249030 Sn\n0.294819 0.052565 0.077493 S\n0.967326 0.225072 0.422507 S\n0.802565 0.544819 0.577494 S\n0.975072 0.217326 0.922507 S\n0.465233 0.222713 0.421889 S\n0.302015 0.041786 0.579078 S\n0.800824 0.043344 0.578111 S\n0.972714 0.715233 0.921890 S\n0.793344 0.050824 0.078111 S\n0.476559 0.215065 0.921638 S\n0.293427 0.554922 0.078363 S\n0.965065 0.726559 0.421638 S\n0.304922 0.543427 0.578363 S\n0.180126 0.765979 0.248500 S\n0.517479 0.931626 0.751501 S\n0.515979 0.430125 0.748500 S\n0.681626 0.767479 0.251501 S\n0.472938 0.712709 0.920923 S\n0.212848 0.273071 0.248572 S\n0.023072 0.462848 0.748573 S\n0.714275 0.274499 0.251428 S\n0.047091 0.468394 0.246998 S\n0.221397 0.800093 0.753003 S\n0.218394 0.297091 0.746998 S\n0.550093 0.471396 0.253003 S\n0.028978 0.965184 0.246840 S\n0.718344 0.782138 0.753161 S\n0.715184 0.278977 0.746840 S\n0.532138 0.968344 0.253161 S\n0.462709 0.722937 0.420923 S\n0.024500 0.964276 0.751428 S\n0.791786 0.552015 0.079078 S\n",
"nsites": 56,
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"volume": 1593.3276673416583,
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"formula_full": "Ba8 Cd8 Sn8 S32",
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"spacegroup": 43
},
{
"id": "jvasp-60812",
"created_at": "2022-09-04T14:36:19.171332Z",
"updated_at": "2022-09-04T14:36:19.171357Z",
"structure_string": "Li6 Al6 Ge6 O24\n1.0\n5.053547 -6.929536 0.002499\n5.053547 6.929537 0.002500\n-4.452012 -0.000001 7.330512\nLi Al Ge O\n6 6 6 24\ndirect\n0.237752 0.073147 0.468745 Li\n0.762249 0.926853 0.531255 Li\n0.926853 0.531255 0.762248 Li\n0.531255 0.762249 0.926853 Li\n0.073147 0.468746 0.237752 Li\n0.468746 0.237752 0.073147 Li\n0.791457 0.564032 0.385413 Al\n0.385413 0.791457 0.564032 Al\n0.564032 0.385413 0.791456 Al\n0.208544 0.435969 0.614587 Al\n0.614587 0.208544 0.435968 Al\n0.435969 0.614587 0.208544 Al\n0.134510 0.893585 0.720368 Ge\n0.720369 0.134510 0.893584 Ge\n0.279632 0.865491 0.106416 Ge\n0.865491 0.106416 0.279631 Ge\n0.893585 0.720369 0.134510 Ge\n0.106416 0.279632 0.865490 Ge\n0.653271 0.335213 0.314327 O\n0.044887 0.326790 0.377399 O\n0.673211 0.622602 0.955113 O\n0.622602 0.955113 0.673210 O\n0.955113 0.673211 0.622601 O\n0.664788 0.685673 0.346729 O\n0.685673 0.346729 0.664787 O\n0.346729 0.664788 0.685673 O\n0.335213 0.314327 0.653271 O\n0.314327 0.653271 0.335212 O\n0.022955 0.042576 0.717498 O\n0.260097 0.923535 0.595391 O\n0.717499 0.022955 0.042576 O\n0.977046 0.957425 0.282502 O\n0.957425 0.282502 0.977045 O\n0.282502 0.977046 0.957424 O\n0.739904 0.076466 0.404609 O\n0.076466 0.404610 0.739904 O\n0.404610 0.739904 0.076466 O\n0.377399 0.044887 0.326790 O\n0.923535 0.595391 0.260096 O\n0.595391 0.260097 0.923534 O\n0.042576 0.717499 0.022955 O\n0.326790 0.377399 0.044887 O\n",
"nsites": 42,
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"elements": [
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],
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"volume": 513.5647850475518,
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"formula_full": "Li6 Al6 Ge6 O24",
"formula_reduced": "LiAlGeO4",
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},
{
"id": "jvasp-62306",
"created_at": "2022-09-04T14:36:12.981403Z",
"updated_at": "2022-09-04T14:36:12.981434Z",
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"elements": [
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],
"chemical_system": "As-Li-Ni-O",
"density": 4.53716752759194,
"density_atomic": 0.09350323366888472,
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"volume_molar": 6.440569511559044,
"formula_full": "Li4 Ni4 As4 O16",
"formula_reduced": "LiNiAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-86935",
"created_at": "2022-09-04T14:36:10.695901Z",
"updated_at": "2022-09-04T14:36:10.695928Z",
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"formula_full": "Li2 La2 Ti2 O8",
"formula_reduced": "LiLaTiO4",
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]
}