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{
"id": "jvasp-26119",
"created_at": "2022-09-04T14:38:35.209319Z",
"updated_at": "2022-09-04T14:38:35.209337Z",
"structure_string": "Mo12 Pd8 N4\n1.0\n6.864144 -0.000000 0.000000\n-0.000000 6.864144 -0.000000\n0.000000 -0.000000 6.864144\nMo Pd N\n12 8 4\ndirect\n0.797362 0.047363 0.125000 Mo\n0.375000 0.202637 0.547362 Mo\n0.952637 0.625000 0.702637 Mo\n0.625000 0.702637 0.952637 Mo\n0.452637 0.874999 0.297362 Mo\n0.297362 0.452637 0.874999 Mo\n0.702637 0.952637 0.625000 Mo\n0.125000 0.797362 0.047363 Mo\n0.874999 0.297362 0.452637 Mo\n0.547362 0.375000 0.202637 Mo\n0.047363 0.125000 0.797362 Mo\n0.202637 0.547362 0.375000 Mo\n0.560278 0.560278 0.560278 Pd\n0.810278 0.689721 0.310278 Pd\n0.689721 0.310278 0.810278 Pd\n0.310278 0.810278 0.689721 Pd\n0.060279 0.939721 0.439721 Pd\n0.439721 0.060279 0.939721 Pd\n0.189721 0.189721 0.189721 Pd\n0.939721 0.439721 0.060279 Pd\n0.625000 0.125000 0.375000 N\n0.874999 0.874999 0.874999 N\n0.125000 0.375000 0.625000 N\n0.375000 0.625000 0.125000 N\n",
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{
"id": "jvasp-116853",
"created_at": "2022-09-04T14:38:45.969075Z",
"updated_at": "2022-09-04T14:38:45.969093Z",
"structure_string": "Li5 Co7 O12\n1.0\n4.938340 -0.003710 0.438748\n-2.542965 4.233266 0.438748\n0.050090 0.088445 9.546659\nLi Co O\n5 7 12\ndirect\n0.838256 0.671957 0.759339 Li\n0.676231 0.834883 0.240801 Li\n0.328042 0.161744 0.240661 Li\n0.165117 0.323770 0.759199 Li\n0.085074 0.914928 0.000000 Li\n0.422609 0.577393 0.000000 Co\n0.578033 0.421967 0.500000 Co\n0.485025 0.998533 0.759293 Co\n0.245759 0.754242 0.500000 Co\n0.001467 0.514976 0.240708 Co\n0.912349 0.087650 0.500000 Co\n0.754025 0.245976 0.000000 Co\n0.211792 0.047917 0.609701 O\n0.046639 0.226699 0.116146 O\n0.773302 0.953361 0.883854 O\n0.862314 0.371805 0.610833 O\n0.628195 0.137685 0.389168 O\n0.701643 0.517163 0.116400 O\n0.482837 0.298357 0.883601 O\n0.538738 0.721031 0.608422 O\n0.278970 0.461262 0.391579 O\n0.392489 0.860980 0.117424 O\n0.139021 0.607512 0.882577 O\n0.952083 0.788208 0.390299 O\n",
"nsites": 24,
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"density_atomic": 0.12054102403706406,
"volume": 199.10234040006546,
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"formula_full": "Li5 Co7 O12",
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"formula_anonymous": "A5B7C12",
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},
{
"id": "jvasp-119542",
"created_at": "2022-09-04T14:38:35.213445Z",
"updated_at": "2022-09-04T14:38:35.213471Z",
"structure_string": "Li4 Cr2 P4 O14\n1.0\n5.302177 0.025123 0.000959\n-2.442950 6.592284 -0.000445\n-0.001562 -0.000005 8.455035\nLi Cr P O\n4 2 4 14\ndirect\n0.241786 0.901621 0.828567 Li\n0.758215 0.098378 0.328567 Li\n0.414910 0.635112 0.652087 Li\n0.585088 0.364886 0.152086 Li\n0.457872 0.267034 0.510560 Cr\n0.542128 0.732965 0.010561 Cr\n0.172524 0.929979 0.215374 P\n0.827475 0.070019 0.715374 P\n0.166481 0.520944 0.310485 P\n0.833519 0.479056 0.810486 P\n0.636050 0.469598 0.675818 O\n0.363949 0.530400 0.175818 O\n0.883558 0.381991 0.277333 O\n0.116441 0.618006 0.777334 O\n0.832554 0.250442 0.837144 O\n0.167446 0.749557 0.337143 O\n0.109453 0.065663 0.699301 O\n0.296879 0.895705 0.057976 O\n0.372134 0.119833 0.296222 O\n0.627867 0.880166 0.796223 O\n0.274997 0.470861 0.467187 O\n0.890548 0.934337 0.199301 O\n0.703120 0.104293 0.557976 O\n0.725004 0.529137 0.967187 O\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.08106694089163366,
"volume": 296.05163012234584,
"volume_molar": 7.428602453434261,
"formula_full": "Li4 Cr2 P4 O14",
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"formula_anonymous": "AB2C2D7",
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{
"id": "jvasp-120565",
"created_at": "2022-09-04T14:38:45.964279Z",
"updated_at": "2022-09-04T14:38:45.964296Z",
"structure_string": "Rb8 Co4 O12\n1.0\n6.550448 -0.004739 -3.227654\n3.437276 7.376772 -1.295790\n-0.010071 0.047148 8.240704\nRb Co O\n8 4 12\ndirect\n0.816965 0.208997 0.531032 Rb\n0.816959 0.709001 0.031040 Rb\n0.505072 0.959003 0.281027 Rb\n0.505072 0.458996 0.781025 Rb\n0.494930 0.531029 0.208998 Rb\n0.494921 0.031036 0.709003 Rb\n0.183043 0.281028 0.959000 Rb\n0.183039 0.781027 0.458993 Rb\n0.927844 0.119995 0.119996 Co\n0.072159 0.369997 0.369997 Co\n0.927838 0.619996 0.619997 Co\n0.072162 0.869996 0.869996 Co\n0.119707 0.625282 0.864724 O\n0.679378 0.119963 0.119968 O\n0.679370 0.619963 0.619968 O\n0.320627 0.369975 0.369969 O\n0.320631 0.869973 0.869970 O\n0.880292 0.114724 0.875281 O\n0.880299 0.614725 0.375285 O\n0.880258 0.864724 0.625282 O\n0.880247 0.364725 0.125282 O\n0.119748 0.875282 0.114725 O\n0.119755 0.375286 0.614727 O\n0.119699 0.125282 0.364726 O\n",
"nsites": 24,
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"density_atomic": 0.06030576674581084,
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"spacegroup": 63
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{
"id": "jvasp-113025",
"created_at": "2022-09-04T14:38:45.937549Z",
"updated_at": "2022-09-04T14:38:45.937571Z",
"structure_string": "Dy16 Mg4 Ni4\n1.0\n8.249445 -0.000000 4.762819\n2.749815 7.777651 4.762819\n-0.000000 -0.000000 9.525638\nDy Mg Ni\n16 4 4\ndirect\n0.346046 0.346046 0.346047 Dy\n0.934304 0.934305 0.565695 Dy\n0.565694 0.565694 0.934306 Dy\n0.934305 0.565694 0.934306 Dy\n0.565694 0.934305 0.565695 Dy\n0.934305 0.565694 0.565695 Dy\n0.812522 0.812523 0.187478 Dy\n0.187477 0.187477 0.812523 Dy\n0.565694 0.934305 0.934306 Dy\n0.187476 0.812523 0.187477 Dy\n0.187476 0.812523 0.812524 Dy\n0.812523 0.187477 0.187477 Dy\n0.961859 0.346046 0.346047 Dy\n0.346046 0.961859 0.346047 Dy\n0.346046 0.346046 0.961860 Dy\n0.812523 0.187477 0.812524 Dy\n0.579621 0.579622 0.579623 Mg\n0.579621 0.579622 0.261135 Mg\n0.579622 0.261135 0.579622 Mg\n0.261134 0.579622 0.579623 Mg\n0.142003 0.573992 0.142003 Ni\n0.142003 0.142003 0.142003 Ni\n0.142003 0.142003 0.573992 Ni\n0.573991 0.142003 0.142003 Ni\n",
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"density": 7.966083593002611,
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"spacegroup": 216
},
{
"id": "jvasp-21118",
"created_at": "2022-09-04T14:38:35.262275Z",
"updated_at": "2022-09-04T14:38:35.262302Z",
"structure_string": "Ba3 B3 P3 O15\n1.0\n3.581776 -6.203818 -0.000000\n3.581776 6.203818 0.000000\n0.000000 0.000000 7.039395\nBa B P O\n3 3 3 15\ndirect\n0.000000 0.394932 0.333333 Ba\n0.605069 0.605069 0.000000 Ba\n0.394932 0.000000 0.666667 Ba\n0.093533 0.093533 0.000000 B\n0.906468 0.000000 0.666667 B\n0.000000 0.906468 0.333333 B\n0.000000 0.390382 0.833332 P\n0.609619 0.609619 0.500000 P\n0.390382 0.000000 0.166667 P\n0.571211 0.142794 0.300183 O\n0.860281 0.182805 0.703718 O\n0.322526 0.139720 0.037051 O\n0.817196 0.677475 0.370385 O\n0.139720 0.322526 0.962948 O\n0.677475 0.817196 0.629615 O\n0.959942 0.000000 0.166667 O\n0.428790 0.571584 0.366484 O\n0.428417 0.857207 0.033151 O\n0.142794 0.571211 0.699816 O\n0.571584 0.428790 0.633516 O\n0.000000 0.959942 0.833332 O\n0.040059 0.040059 0.500000 O\n0.182805 0.860281 0.296282 O\n0.857207 0.428417 0.966849 O\n",
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"density": 4.126004049039999,
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"formula_full": "Ba3 B3 P3 O15",
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"spacegroup": 154
},
{
"id": "jvasp-119543",
"created_at": "2022-09-04T14:38:35.264377Z",
"updated_at": "2022-09-04T14:38:35.264402Z",
"structure_string": "Li6 Mn4 V2 O12\n1.0\n2.838560 0.000004 -0.000001\n-0.000014 13.206079 3.046011\n0.000003 0.012037 5.789197\nLi Mn V O\n6 4 2 12\ndirect\n1.000001 0.666667 0.166667 Li\n0.500000 0.166666 0.166669 Li\n-0.000000 0.002093 0.489331 Li\n0.500000 0.502093 0.489331 Li\n-0.000000 0.331240 0.844006 Li\n0.500000 0.831241 0.844005 Li\n0.500001 0.507512 -0.004865 Mn\n0.500001 0.825822 0.338200 Mn\n0.000000 0.007511 -0.004865 Mn\n0.000000 0.325822 0.338201 Mn\n0.000000 0.666667 0.666667 V\n0.500000 0.166666 0.666669 V\n-0.000000 0.174265 0.899292 O\n-0.000000 0.507091 0.761529 O\n0.499999 0.007090 0.761529 O\n0.000000 0.826243 0.571807 O\n0.500000 0.326242 0.571808 O\n0.000001 0.829566 0.109296 O\n0.500001 0.329566 0.109297 O\n0.000000 0.503768 0.224040 O\n0.500000 0.003767 0.224040 O\n0.000000 0.159068 0.434046 O\n0.500000 0.659068 0.434044 O\n0.500000 0.674265 0.899291 O\n",
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"formula_full": "Li6 Mn4 V2 O12",
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},
{
"id": "jvasp-26752",
"created_at": "2022-09-04T14:38:29.213306Z",
"updated_at": "2022-09-04T14:38:29.213327Z",
"structure_string": "Pr6 Cu2 Si2 S14\n1.0\n5.125786 -8.878121 -0.000000\n5.125786 8.878121 0.000000\n-0.000000 -0.000000 5.801734\nPr Cu Si S\n6 2 2 14\ndirect\n0.767462 0.124964 0.733025 Pr\n0.642498 0.767462 0.233025 Pr\n0.357503 0.232538 0.733025 Pr\n0.124964 0.357502 0.233025 Pr\n0.875037 0.642498 0.733025 Pr\n0.232539 0.875036 0.233025 Pr\n0.000000 0.000000 0.211056 Cu\n0.000000 0.000000 0.711056 Cu\n0.333333 0.666667 0.816840 Si\n0.666667 0.333333 0.316840 Si\n0.412551 0.524930 0.959172 S\n0.912499 0.747672 0.220117 S\n0.112379 0.587450 0.959172 S\n0.252329 0.164829 0.220117 S\n0.164829 0.912499 0.720117 S\n0.475070 0.887622 0.959172 S\n0.524930 0.112379 0.459172 S\n0.887622 0.412551 0.459172 S\n0.835172 0.087502 0.220117 S\n0.333333 0.666667 0.452428 S\n0.087502 0.252329 0.720117 S\n0.587450 0.475070 0.459172 S\n0.666667 0.333333 0.952428 S\n0.747672 0.835172 0.720117 S\n",
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},
{
"id": "jvasp-120564",
"created_at": "2022-09-04T14:38:45.916433Z",
"updated_at": "2022-09-04T14:38:45.916461Z",
"structure_string": "Ti2 Al2 W4 O16\n1.0\n5.563548 -0.000000 0.000000\n-0.000000 4.383942 2.254647\n0.000000 -0.216014 10.236605\nTi Al W O\n2 2 4 16\ndirect\n0.374152 0.500000 0.750000 Ti\n0.625848 0.500000 0.250000 Ti\n0.648208 0.000001 0.750000 Al\n0.351792 0.000000 0.250000 Al\n0.134127 0.222537 0.505699 W\n0.134127 0.777463 0.994301 W\n0.865873 0.777463 0.494301 W\n0.865873 0.222537 0.005699 W\n0.123182 0.295845 0.115919 O\n0.876818 0.704156 0.884082 O\n0.354735 0.212278 0.362655 O\n0.354735 0.787722 0.137346 O\n0.645266 0.787723 0.637346 O\n0.645266 0.212278 0.862655 O\n0.141734 0.220543 0.871444 O\n0.609982 0.731260 0.365267 O\n0.858266 0.779458 0.128557 O\n0.858266 0.220542 0.371444 O\n0.876818 0.295845 0.615919 O\n0.609982 0.268740 0.134734 O\n0.390019 0.268741 0.634734 O\n0.390019 0.731260 0.865267 O\n0.141734 0.779458 0.628557 O\n0.123182 0.704155 0.384082 O\n",
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"density_atomic": 0.09509348443564608,
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"spacegroup": 13
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{
"id": "jvasp-31902",
"created_at": "2022-09-04T14:38:35.321128Z",
"updated_at": "2022-09-04T14:38:35.321153Z",
"structure_string": "Se8 N4 Cl12\n1.0\n7.672351 0.000000 -0.420417\n0.000000 8.744914 0.000000\n0.003891 0.000000 8.965000\nSe N Cl\n8 4 12\ndirect\n0.402385 0.531678 0.720181 Se\n0.097615 0.031678 0.279819 Se\n0.542477 0.115341 0.678234 Se\n0.957523 0.615340 0.321765 Se\n0.042477 0.384659 0.678234 Se\n0.597614 0.468321 0.279819 Se\n0.457523 0.884659 0.321766 Se\n0.902385 0.968321 0.720181 Se\n0.307281 0.000682 0.219140 N\n0.692718 -0.000682 0.780859 N\n0.192718 0.500682 0.780859 N\n0.807281 0.499318 0.219140 N\n0.793523 0.161930 0.484811 Cl\n0.206476 0.838070 0.515188 Cl\n0.171675 0.589315 0.160426 Cl\n0.510033 0.309530 0.097943 Cl\n0.328324 0.089316 0.839574 Cl\n0.828324 0.410684 0.839574 Cl\n0.010033 0.190470 0.097944 Cl\n0.671675 0.910684 0.160425 Cl\n0.706476 0.661929 0.515188 Cl\n0.989966 0.809529 0.902056 Cl\n0.489966 0.690470 0.902056 Cl\n0.293524 0.338070 0.484812 Cl\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:38:35.486535Z",
"updated_at": "2022-09-04T14:38:35.486564Z",
"structure_string": "Zn7 Sb8 Ru9\n1.0\n-0.000000 6.014689 6.014689\n6.014689 -0.000000 6.014689\n6.014689 6.014689 -0.000000\nZn Sb Ru\n7 8 9\ndirect\n0.500000 0.000000 -0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.250000 Sb\n0.725637 0.725637 0.274362 Sb\n0.725637 0.274362 0.725637 Sb\n0.274362 0.725637 0.274362 Sb\n0.274362 0.725637 0.725637 Sb\n0.725637 0.274362 0.274362 Sb\n0.274362 0.274362 0.725637 Sb\n0.370317 0.876561 0.876561 Ru\n0.123440 0.123440 0.123440 Ru\n0.123440 0.123440 0.629682 Ru\n0.629682 0.123440 0.123440 Ru\n0.123440 0.629682 0.123440 Ru\n0.876561 0.876561 0.876561 Ru\n0.876561 0.876561 0.370317 Ru\n0.876561 0.370317 0.876561 Ru\n0.500000 0.500000 0.500000 Ru\n",
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"density_atomic": 0.05514951749587781,
"volume": 435.1805979407507,
"volume_molar": 10.919661736750696,
"formula_full": "Zn7 Sb8 Ru9",
"formula_reduced": "Zn7Sb8Ru9",
"formula_anonymous": "A7B8C9",
"energy_above_hull": 2.2449923375,
"spacegroup": 225
},
{
"id": "jvasp-26915",
"created_at": "2022-09-04T14:38:35.624349Z",
"updated_at": "2022-09-04T14:38:35.624364Z",
"structure_string": "Tl2 In10 S12\n1.0\n0.000000 8.897689 -0.007781\n3.970540 0.000000 0.000000\n0.000000 -1.519241 -17.608886\nTl In S\n2 10 12\ndirect\n0.379542 0.750000 0.783626 Tl\n0.620458 0.250000 0.216374 Tl\n0.303456 0.750000 0.994910 In\n0.889648 0.250000 0.886918 In\n0.110353 0.750000 0.113082 In\n0.965913 0.250000 0.382882 In\n0.696544 0.250000 0.005090 In\n0.232191 0.250000 0.313291 In\n0.767810 0.750000 0.686709 In\n0.343125 0.250000 0.544953 In\n0.656875 0.750000 0.455047 In\n0.034088 0.750000 0.617119 In\n0.466578 0.250000 0.412128 S\n0.533423 0.750000 0.587873 S\n0.406757 0.250000 0.924705 S\n0.593243 0.750000 0.075295 S\n0.692597 0.250000 0.766861 S\n0.836889 0.250000 0.506217 S\n0.163111 0.750000 0.493783 S\n0.202115 0.250000 0.669374 S\n0.797885 0.750000 0.330626 S\n0.056154 0.750000 0.866890 S\n0.307404 0.750000 0.233139 S\n0.943846 0.250000 0.133110 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tl",
"In",
"S"
],
"chemical_system": "In-S-Tl",
"density": 5.182576632751412,
"density_atomic": 0.03857623126885287,
"volume": 622.1447562550783,
"volume_molar": 15.611013730266551,
"formula_full": "Tl2 In10 S12",
"formula_reduced": "TlIn5S6",
"formula_anonymous": "AB5C6",
"energy_above_hull": 0.7915785375,
"spacegroup": 11
}
]
}