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{
"id": "jvasp-57297",
"created_at": "2022-09-04T14:38:14.674531Z",
"updated_at": "2022-09-04T14:38:14.674558Z",
"structure_string": "Er4 Mo4 O16 F4\n1.0\n0.000000 5.183504 -0.002452\n12.224342 0.000000 0.000000\n0.000000 -2.617513 -6.088565\nEr Mo O F\n4 4 16 4\ndirect\n0.360891 0.050501 0.199667 Er\n0.360891 0.449499 0.699667 Er\n0.639109 0.949499 0.800334 Er\n0.639109 0.550501 0.300333 Er\n0.076810 0.144228 0.628698 Mo\n0.076810 0.355772 0.128698 Mo\n0.923190 0.644228 0.871303 Mo\n0.923190 0.855772 0.371302 Mo\n0.241552 0.654349 0.096095 O\n0.189755 0.279087 0.705256 O\n0.002270 0.069151 0.837175 O\n0.758448 0.154349 0.403905 O\n0.002270 0.430849 0.337175 O\n0.997730 0.569150 0.662826 O\n0.997730 0.930849 0.162825 O\n0.810245 0.779087 0.794744 O\n0.308945 0.065214 0.537269 O\n0.189755 0.220913 0.205256 O\n0.758448 0.345651 0.903906 O\n0.308944 0.434786 0.037268 O\n0.810245 0.720913 0.294744 O\n0.241552 0.845651 0.596095 O\n0.691055 0.934786 0.462732 O\n0.691056 0.565214 0.962732 O\n0.545112 0.099444 0.963566 F\n0.545111 0.400556 0.463565 F\n0.454888 0.900556 0.036435 F\n0.454888 0.599444 0.536435 F\n",
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{
"id": "jvasp-48086",
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"updated_at": "2022-09-04T14:38:29.515386Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.007176 0.000132 0.012442\n-0.000131 5.385507 0.000427\n-0.141160 -0.000530 6.254042\nLi Co Si O\n2 2 2 8\ndirect\n0.997910 0.664818 0.738128 Li\n0.497912 0.335183 0.238124 Li\n0.997930 0.171021 0.989221 Co\n0.497925 0.828979 0.489220 Co\n0.990662 0.671327 0.236579 Si\n0.490664 0.328674 0.736575 Si\n0.663245 0.666246 0.263499 O\n0.624998 0.213580 0.958420 O\n0.559683 0.166747 0.519402 O\n0.607469 0.613477 0.708089 O\n0.163247 0.333756 0.763499 O\n0.124997 0.786421 0.458424 O\n0.059685 0.833251 0.019407 O\n0.107470 0.386527 0.208091 O\n",
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"volume": 168.6570909128358,
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-48079",
"created_at": "2022-09-04T14:38:20.052487Z",
"updated_at": "2022-09-04T14:38:20.052508Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.007816 0.058042\n5.385238 0.000000 0.000000\n0.000000 -4.809225 -6.309934\nLi Co Si O\n2 2 2 8\ndirect\n0.269339 0.335184 0.738310 Li\n0.269340 0.664816 0.238310 Li\n0.018246 0.171036 -0.012766 Co\n0.018245 0.828965 0.487233 Co\n0.763607 0.671311 0.739848 Si\n0.763607 0.328689 0.239848 Si\n0.409316 0.666204 0.712909 O\n0.676139 0.213587 0.018000 O\n0.049798 0.166767 0.457052 O\n0.908915 0.613493 0.268329 O\n0.409316 0.333797 0.212910 O\n0.676139 0.786414 0.517999 O\n0.049797 0.833234 0.957051 O\n0.908915 0.386508 0.768328 O\n",
"nsites": 14,
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"elements": [
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],
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-109750",
"created_at": "2022-09-04T14:38:20.588579Z",
"updated_at": "2022-09-04T14:38:20.588604Z",
"structure_string": "Ga1 Cu1 Sn1 Se4\n1.0\n5.140667 0.028221 -4.604878\n-1.007641 5.041023 -4.604878\n-0.023009 -0.028221 6.901509\nGa Cu Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.653507 0.655881 0.556700 Se\n0.099181 0.096805 0.443299 Se\n0.903195 0.346493 0.002375 Se\n0.344119 0.900819 0.997625 Se\n",
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{
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"created_at": "2022-09-04T14:38:28.147870Z",
"updated_at": "2022-09-04T14:38:28.147896Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.227237 -0.003850 0.000001\n-0.035196 7.438356 -0.000004\n-0.000000 0.000000 9.943193\nNa Co P O\n4 4 4 16\ndirect\n0.711897 0.514852 0.118595 Na\n0.211897 0.014851 0.381406 Na\n0.288103 0.485149 0.881405 Na\n0.788103 0.985150 0.618595 Na\n0.699056 0.005770 0.170974 Co\n0.199056 0.505770 0.329026 Co\n0.800944 0.494230 0.670974 Co\n0.300943 0.994230 0.829026 Co\n0.806587 0.221248 0.903974 P\n0.693413 0.278752 0.403975 P\n0.193413 0.778754 0.096025 P\n0.306586 0.721248 0.596025 P\n0.659332 0.071599 0.828758 O\n0.340668 0.928402 0.171242 O\n0.721755 0.414481 0.860077 O\n0.221754 0.914482 0.639923 O\n0.278245 0.585518 0.139923 O\n0.778246 0.085518 0.360077 O\n0.095623 0.205176 0.870738 O\n0.257314 0.714129 0.442514 O\n0.404376 0.294825 0.370738 O\n0.904376 0.794825 0.129262 O\n0.742686 0.285872 0.557487 O\n0.242685 0.785872 0.942513 O\n0.159332 0.571600 0.671241 O\n0.757314 0.214129 0.057486 O\n0.595623 0.705176 0.629261 O\n0.840669 0.428401 0.328758 O\n",
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{
"id": "jvasp-108810",
"created_at": "2022-09-04T14:38:20.522918Z",
"updated_at": "2022-09-04T14:38:20.522944Z",
"structure_string": "Al1 Cu1 Sn1 Se4\n1.0\n5.126550 0.016475 -4.611656\n-1.006707 5.026761 -4.611656\n-0.013459 -0.016475 6.895557\nAl Cu Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 Al\n0.249999 0.750000 0.499999 Cu\n0.500000 0.500000 -0.000000 Sn\n0.095796 0.099452 0.445712 Se\n0.653740 0.650084 0.554287 Se\n0.349916 0.904204 0.003656 Se\n0.900547 0.346260 0.996343 Se\n",
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"volume": 177.0355009746099,
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"formula_full": "Al1 Cu1 Sn1 Se4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-26767",
"created_at": "2022-09-04T14:38:29.141957Z",
"updated_at": "2022-09-04T14:38:29.141978Z",
"structure_string": "Ba4 Sn4 Hg4 S16\n1.0\n6.693170 0.000000 0.000000\n0.000000 10.876261 0.000000\n0.000000 0.000000 10.979492\nBa Sn Hg S\n4 4 4 16\ndirect\n0.037375 0.000000 0.500000 Ba\n0.537375 0.500000 0.000000 Ba\n0.569645 0.500000 0.500000 Ba\n0.069645 0.000000 0.000000 Ba\n0.537320 0.790305 0.262836 Sn\n0.037320 0.290305 0.237164 Sn\n0.037320 0.709695 0.762836 Sn\n0.537320 0.209695 0.737163 Sn\n0.517729 0.824725 0.694125 Hg\n0.017729 0.324725 0.805875 Hg\n0.517729 0.175275 0.305875 Hg\n0.017729 0.675275 0.194125 Hg\n0.249083 0.274794 0.421319 S\n0.840738 0.903777 0.756276 S\n0.297261 0.951345 0.255983 S\n0.340738 0.403777 0.743724 S\n0.840738 0.096223 0.243724 S\n0.340738 0.596223 0.256276 S\n0.797261 0.548655 0.755983 S\n0.249083 0.725206 0.578680 S\n0.763960 0.233905 0.571010 S\n0.749083 0.774794 0.078681 S\n0.297261 0.048655 0.744017 S\n0.797261 0.451345 0.244017 S\n0.749083 0.225206 0.921319 S\n0.763960 0.766095 0.428990 S\n0.263960 0.733905 0.928990 S\n0.263960 0.266095 0.071010 S\n",
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"density_atomic": 0.035031949653531284,
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"formula_full": "Ba4 Sn4 Hg4 S16",
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"spacegroup": 34
},
{
"id": "jvasp-38268",
"created_at": "2022-09-04T14:38:19.938159Z",
"updated_at": "2022-09-04T14:38:19.938168Z",
"structure_string": "Rb4 Mg4 P4 O16\n1.0\n5.448183 0.000000 0.000000\n0.000000 8.753418 0.000000\n0.000000 0.000000 9.357220\nRb Mg P O\n4 4 4 16\ndirect\n0.230720 0.497481 0.220649 Rb\n0.230720 0.997481 0.279351 Rb\n0.730720 0.002520 0.720649 Rb\n0.730720 0.502520 0.779351 Rb\n0.246522 0.310757 0.580260 Mg\n0.246522 0.810757 0.919740 Mg\n0.746522 0.189243 0.080260 Mg\n0.746522 0.689243 0.419740 Mg\n0.746231 0.294770 0.417377 P\n0.746231 0.794770 0.082623 P\n0.246231 0.205230 0.917377 P\n0.246231 0.705230 0.582623 P\n0.848712 0.243558 0.270825 O\n0.848712 0.743558 0.229175 O\n0.735631 0.470361 0.421952 O\n0.735631 0.970361 0.078048 O\n0.484316 0.229499 0.442242 O\n0.484316 0.729499 0.057758 O\n0.420066 0.765427 0.463558 O\n0.984316 0.270501 0.942242 O\n0.348712 0.256442 0.770825 O\n0.348712 0.756442 0.729175 O\n0.235632 0.029640 0.921952 O\n0.235632 0.529640 0.578048 O\n0.920066 0.234573 0.536442 O\n0.984316 0.770501 0.557758 O\n0.420066 0.265427 0.036442 O\n0.920066 0.734574 0.963558 O\n",
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"density_atomic": 0.06274539193858428,
"volume": 446.24790976533603,
"volume_molar": 9.597741880223687,
"formula_full": "Rb4 Mg4 P4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-117439",
"created_at": "2022-09-04T14:38:26.579367Z",
"updated_at": "2022-09-04T14:38:26.579393Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.954649 0.000000 0.000000\n0.000000 6.040665 0.000000\n-0.000000 -0.000000 10.852194\nLi Co Si O\n4 4 4 16\ndirect\n0.352043 0.501408 0.924932 Li\n0.147957 0.501408 0.424932 Li\n0.852043 0.001407 0.575068 Li\n0.647957 0.001407 0.075068 Li\n0.648492 0.247581 0.335902 Co\n0.851508 0.247581 0.835902 Co\n0.351508 0.747582 0.664098 Co\n0.148492 0.747582 0.164098 Co\n0.854030 0.750254 0.829988 Si\n0.645971 0.750254 0.329988 Si\n0.145971 0.250253 0.170011 Si\n0.354029 0.250253 0.670011 Si\n0.185512 0.733423 0.820035 O\n0.725805 0.768968 0.689497 O\n0.314489 0.733423 0.320035 O\n0.774196 0.768968 0.189498 O\n0.761046 0.524282 0.397500 O\n0.738954 0.524282 0.897499 O\n0.275131 0.473839 0.590067 O\n0.261046 0.024282 0.102500 O\n0.685512 0.233423 0.679965 O\n0.225804 0.268968 0.810502 O\n0.274196 0.268968 0.310502 O\n0.814489 0.233423 0.179965 O\n0.724869 0.973839 0.409933 O\n0.238954 0.024282 0.602500 O\n0.224869 0.473839 0.090067 O\n0.775131 0.973839 0.909933 O\n",
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"formula_full": "Li4 Co4 Si4 O16",
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"spacegroup": 33
},
{
"id": "jvasp-119264",
"created_at": "2022-09-04T14:38:28.818328Z",
"updated_at": "2022-09-04T14:38:28.818356Z",
"structure_string": "Sr2 Y2 Co2 O8\n1.0\n3.584498 0.004411 -1.059301\n-0.636030 7.139522 -2.122864\n-0.008174 -0.004901 6.566946\nSr Y Co O\n2 2 2 8\ndirect\n0.643359 0.321681 0.286725 Sr\n0.643379 0.821677 0.286717 Sr\n0.363333 0.681613 0.726505 Y\n0.363180 0.181607 0.726512 Y\n0.007168 0.003586 0.014326 Co\n0.007151 0.503583 0.014313 Co\n0.840723 0.420404 0.681483 O\n0.840758 0.920382 0.681487 O\n0.174129 0.587056 0.348230 O\n0.174103 0.087060 0.348245 O\n0.485677 0.492824 0.971358 O\n0.485690 0.992836 0.971378 O\n0.985753 0.742847 0.971375 O\n0.985609 0.242841 0.971356 O\n",
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"elements": [
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"formula_full": "Sr2 Y2 Co2 O8",
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{
"id": "jvasp-117287",
"created_at": "2022-09-04T14:38:26.292913Z",
"updated_at": "2022-09-04T14:38:26.292940Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.556827 -0.000335 0.000155\n0.000520 7.498127 -2.554075\n-0.000244 -0.501815 7.816792\nLi V Si O\n4 4 4 16\ndirect\n0.833424 0.972410 0.076309 Li\n0.166577 0.972409 0.576307 Li\n0.338703 0.528870 0.337530 Li\n0.661299 0.528870 0.837530 Li\n0.665172 0.831195 0.648222 V\n0.843748 0.405701 0.442512 V\n0.334829 0.831194 0.148221 V\n0.156255 0.405700 0.942511 V\n0.162987 0.733761 0.790761 Si\n0.837014 0.733761 0.290762 Si\n0.347007 0.244251 0.524780 Si\n0.652995 0.244249 0.024780 Si\n0.818109 0.379300 0.956002 O\n0.181894 0.379300 0.456002 O\n0.306469 0.597335 0.874897 O\n0.693533 0.597335 0.374898 O\n0.228704 0.223279 0.708267 O\n0.771298 0.223280 0.208267 O\n0.887794 0.662596 0.713929 O\n0.850701 0.914000 0.487546 O\n0.318592 0.773593 0.632367 O\n0.681409 0.773592 0.132368 O\n0.611662 0.342083 0.581016 O\n0.388340 0.342082 0.081016 O\n0.340079 0.030440 0.379674 O\n0.149300 0.913999 -0.012455 O\n0.112207 0.662596 0.213929 O\n0.659922 0.030440 0.879675 O\n",
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"elements": [
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],
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"formula_full": "Li4 V4 Si4 O16",
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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",
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"elements": [
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],
"chemical_system": "Co-Li-O-V",
"density": 4.485015314536497,
"density_atomic": 0.10456407799525932,
"volume": 133.88919281280064,
"volume_molar": 5.759282609724755,
"formula_full": "Li2 V2 Co2 O8",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6375455857142853,
"spacegroup": 74
}
]
}