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{
"id": "jvasp-10179",
"created_at": "2022-09-04T14:37:15.457808Z",
"updated_at": "2022-09-04T14:37:15.457827Z",
"structure_string": "Mg4 Ge4 N8\n1.0\n5.224429 0.000000 0.000000\n0.000000 5.550308 0.000000\n0.000000 0.000000 6.649657\nMg Ge N\n4 4 8\ndirect\n0.000646 0.584811 0.876558 Mg\n0.500646 0.915189 0.376558 Mg\n0.500646 0.415189 0.123442 Mg\n0.000646 0.084811 0.623443 Mg\n0.007417 0.074106 0.125784 Ge\n0.507417 0.925894 0.874217 Ge\n0.507417 0.425894 0.625784 Ge\n0.007417 0.574106 0.374216 Ge\n0.403727 0.599396 0.857723 N\n0.903727 0.400605 0.142278 N\n0.903727 0.900605 0.357722 N\n0.403727 0.099395 0.642278 N\n0.368211 0.561585 0.391921 N\n0.368211 0.061584 0.108080 N\n0.868211 0.938416 0.891921 N\n0.868211 0.438416 0.608080 N\n",
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},
{
"id": "jvasp-57547",
"created_at": "2022-09-04T14:37:18.540870Z",
"updated_at": "2022-09-04T14:37:18.540901Z",
"structure_string": "Li4 Zn4 P4 O16\n1.0\n4.989313 0.000000 0.000000\n0.000000 6.654800 0.000000\n0.000000 0.000000 10.070353\nLi Zn P O\n4 4 4 16\ndirect\n0.180027 0.712830 0.654833 Li\n0.680027 0.212830 0.845166 Li\n0.819972 0.212830 0.345166 Li\n0.319973 0.712830 0.154833 Li\n0.820051 0.713472 0.344028 Zn\n0.179948 0.213472 0.655971 Zn\n0.679948 0.713472 0.844028 Zn\n0.320051 0.213472 0.155972 Zn\n0.678953 0.463132 0.592208 P\n0.178954 0.963132 0.907791 P\n0.321046 0.963132 0.407791 P\n0.821046 0.463132 0.092209 P\n0.629824 0.964079 0.387841 O\n0.744437 0.462638 0.943198 O\n0.702950 0.654277 0.158532 O\n0.255563 0.962638 0.056802 O\n0.870175 0.964079 0.887841 O\n0.370175 0.464079 0.612159 O\n0.791444 0.270573 0.659607 O\n0.297049 0.154277 0.841468 O\n0.129825 0.464079 0.112159 O\n0.755562 0.462638 0.443198 O\n0.797049 0.654277 0.658532 O\n0.708555 0.270573 0.159607 O\n0.244437 0.962638 0.556801 O\n0.208556 0.770573 0.340393 O\n0.202950 0.154277 0.341468 O\n0.291444 0.770573 0.840393 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08374089134122051,
"volume": 334.3647237513618,
"volume_molar": 7.191397970032914,
"formula_full": "Li4 Zn4 P4 O16",
"formula_reduced": "LiZnPO4",
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"spacegroup": 33
},
{
"id": "jvasp-40696",
"created_at": "2022-09-04T14:37:19.709700Z",
"updated_at": "2022-09-04T14:37:19.709723Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.499150 0.000000 0.000000\n0.000000 7.401838 0.000000\n0.000000 0.000000 7.995618\nLi Mn P O\n4 4 4 16\ndirect\n0.363534 0.487738 0.234997 Li\n0.363534 0.987738 0.265003 Li\n0.863534 0.012262 0.734997 Li\n0.863534 0.512262 0.765003 Li\n0.981114 0.791162 0.073720 Mn\n0.981114 0.291162 0.426280 Mn\n0.481114 0.708839 0.573720 Mn\n0.481114 0.208839 0.926280 Mn\n0.500095 0.753220 0.958113 P\n0.500095 0.253220 0.541887 P\n0.000095 0.746780 0.458113 P\n0.000095 0.246780 0.041887 P\n0.618335 0.945526 0.944389 O\n0.330352 0.714904 0.809583 O\n0.330352 0.214903 0.690418 O\n0.618335 0.445526 0.555611 O\n0.853166 0.761515 0.624711 O\n0.722766 0.123569 0.537377 O\n0.222766 0.876432 0.462623 O\n0.353166 0.738486 0.124711 O\n0.118335 0.554474 0.444389 O\n0.830352 0.785097 0.309583 O\n0.830352 0.285097 0.190417 O\n0.118335 0.054474 0.055611 O\n0.853166 0.261515 0.875289 O\n0.222766 0.376431 0.037377 O\n0.353166 0.238485 0.375289 O\n0.722766 0.623569 0.962623 O\n",
"nsites": 28,
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"O"
],
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"density_atomic": 0.0860341460856996,
"volume": 325.45217537358803,
"volume_molar": 6.999710038385546,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-12464",
"created_at": "2022-09-04T14:37:27.571168Z",
"updated_at": "2022-09-04T14:37:27.571192Z",
"structure_string": "Zn4 Cl8\n1.0\n6.119620 0.000000 0.000000\n0.000000 6.421573 0.000000\n0.000000 0.000000 7.541139\nZn Cl\n4 8\ndirect\n0.373779 0.585091 0.375459 Zn\n0.873779 0.414909 0.624541 Zn\n0.873779 0.914908 0.875459 Zn\n0.373779 0.085091 0.124541 Zn\n0.001155 0.579219 0.875052 Cl\n0.501155 0.420780 0.124948 Cl\n0.501155 0.920780 0.375052 Cl\n0.001155 0.079219 0.624948 Cl\n-0.002034 0.076881 0.127519 Cl\n0.497966 0.923118 0.872482 Cl\n0.497966 0.423118 0.627519 Cl\n-0.002034 0.576881 0.372481 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.0552722220661908,
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"volume": 296.34856263053484,
"volume_molar": 14.872106318206306,
"formula_full": "Zn4 Cl8",
"formula_reduced": "ZnCl2",
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"spacegroup": 33
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{
"id": "jvasp-57519",
"created_at": "2022-09-04T14:37:29.275519Z",
"updated_at": "2022-09-04T14:37:29.275529Z",
"structure_string": "Li4 Al4 Si4 O16\n1.0\n4.953094 0.000000 0.000000\n0.000000 6.582106 0.000000\n0.000000 0.000000 10.059460\nLi Al Si O\n4 4 4 16\ndirect\n0.255991 0.988741 0.350979 Li\n0.755991 0.488741 0.149021 Li\n0.755991 0.011260 0.649021 Li\n0.255991 0.511260 0.850979 Li\n0.751718 0.510799 0.672681 Al\n0.251719 0.010799 0.827319 Al\n0.251719 0.489202 0.327319 Al\n0.751718 0.989202 0.172681 Al\n0.750801 0.726936 0.408780 Si\n0.750801 0.773065 0.908780 Si\n0.250802 0.226936 0.091220 Si\n0.250802 0.273064 0.591220 Si\n0.313116 0.226772 0.931167 O\n0.358325 0.061840 0.661339 O\n0.858325 0.938160 0.338661 O\n0.358325 0.438160 0.161339 O\n0.313116 0.273228 0.431167 O\n0.858325 0.561841 0.838661 O\n0.400324 0.461919 0.668712 O\n0.900323 0.961919 0.831288 O\n0.813116 0.726772 0.568833 O\n0.900323 0.538081 0.331288 O\n0.424122 0.710704 0.380177 O\n0.924122 0.289297 0.619823 O\n0.924122 0.210704 0.119823 O\n0.400324 0.038081 0.168712 O\n0.424122 0.789297 0.880177 O\n0.813116 0.773229 0.068833 O\n",
"nsites": 28,
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"Si",
"O"
],
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"density_atomic": 0.08537720263733245,
"volume": 327.9563997773404,
"volume_molar": 7.053570009292773,
"formula_full": "Li4 Al4 Si4 O16",
"formula_reduced": "LiAlSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.045995057142857,
"spacegroup": 33
},
{
"id": "jvasp-35123",
"created_at": "2022-09-04T14:37:29.528711Z",
"updated_at": "2022-09-04T14:37:29.528728Z",
"structure_string": "Be4 Ge4 N8\n1.0\n4.882613 0.000000 0.000000\n0.000000 5.185214 0.000000\n0.000000 0.000000 5.952923\nBe Ge N\n4 4 8\ndirect\n0.990734 0.580100 0.874863 Be\n0.490734 0.419899 0.125137 Be\n0.490734 0.919899 0.374863 Be\n0.990734 0.080101 0.625137 Be\n0.990627 0.590495 0.375533 Ge\n0.490627 0.409504 0.624466 Ge\n0.490627 0.909504 0.875533 Ge\n0.990627 0.090495 0.124467 Ge\n0.377835 0.590661 0.365929 N\n0.877835 0.409338 0.634071 N\n0.877835 0.909337 0.865929 N\n0.377835 0.090662 0.134071 N\n0.354802 0.572439 0.884465 N\n0.854801 0.427560 0.115534 N\n0.854801 0.927560 0.384465 N\n0.354802 0.072439 0.615534 N\n",
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"Ge",
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],
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"density": 4.833148992804301,
"density_atomic": 0.1061624003738132,
"volume": 150.71249278145257,
"volume_molar": 5.672574036377446,
"formula_full": "Be4 Ge4 N8",
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"spacegroup": 33
},
{
"id": "jvasp-29806",
"created_at": "2022-09-04T14:37:30.990553Z",
"updated_at": "2022-09-04T14:37:30.990572Z",
"structure_string": "Te8 H8 O24\n1.0\n12.039884 0.000000 -0.000207\n0.000000 8.130555 0.000000\n0.000102 0.000000 4.770086\nTe H O\n8 8 24\ndirect\n0.612337 0.465580 -0.016651 Te\n0.387817 0.534432 0.483353 Te\n0.887816 0.965567 0.483353 Te\n0.112337 0.034420 -0.016651 Te\n0.939548 0.358974 0.848891 Te\n0.060606 0.641014 0.348891 Te\n0.560606 0.858985 0.348891 Te\n0.439548 0.141026 0.848891 Te\n0.226140 0.113276 0.396288 H\n0.774003 0.886722 0.896285 H\n0.726140 0.386724 0.396288 H\n0.274003 0.613277 0.896286 H\n0.745847 0.117854 0.198206 H\n0.245847 0.382145 0.198206 H\n0.754310 0.617854 0.698199 H\n0.254310 0.882145 0.698199 H\n0.483423 0.405427 0.221047 O\n0.287164 0.668692 0.711566 O\n0.712984 0.331314 0.211564 O\n0.079228 0.235503 0.779663 O\n0.920922 0.764482 0.279671 O\n0.420923 0.735518 0.279671 O\n0.579228 0.264497 0.779663 O\n0.983422 0.094573 0.221047 O\n0.016730 0.905413 0.721050 O\n0.516730 0.594586 0.721050 O\n0.849480 0.160924 0.676250 O\n0.237237 0.002916 0.717623 O\n0.650674 0.660935 0.176242 O\n0.349480 0.339075 0.676250 O\n0.453097 0.050500 0.482520 O\n0.547059 0.949516 0.982521 O\n0.047059 0.550483 0.982521 O\n0.953097 0.449500 0.482520 O\n0.787164 0.831307 0.711566 O\n0.762918 0.997082 0.217629 O\n0.262918 0.502917 0.217629 O\n0.737237 0.497084 0.717623 O\n0.150674 0.839064 0.176242 O\n0.212984 0.168686 0.211564 O\n",
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"elements": [
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},
{
"id": "jvasp-42024",
"created_at": "2022-09-04T14:37:34.355309Z",
"updated_at": "2022-09-04T14:37:34.355340Z",
"structure_string": "Pr4 B4 S12\n1.0\n6.024419 0.000000 0.000000\n0.000000 7.619293 0.000000\n0.000000 0.000000 8.982753\nPr B S\n4 4 12\ndirect\n0.928965 0.113554 0.433287 Pr\n0.071035 0.886446 0.933287 Pr\n0.428965 0.386446 0.933287 Pr\n0.571035 0.613553 0.433287 Pr\n0.403972 0.145943 0.604637 B\n0.596028 0.854057 0.104637 B\n0.903972 0.354057 0.104637 B\n0.096028 0.645942 0.604637 B\n0.595066 0.999147 0.945496 S\n0.404934 0.000852 0.445496 S\n0.635010 0.296200 0.636410 S\n0.364990 0.703800 0.136410 S\n0.135010 0.203800 0.136410 S\n0.836223 0.826013 0.225989 S\n0.336223 0.673986 0.725988 S\n0.663777 0.326014 0.225989 S\n0.904934 0.499147 0.945496 S\n0.163777 0.173986 0.725988 S\n0.864990 0.796200 0.636410 S\n0.095066 0.500852 0.445496 S\n",
"nsites": 20,
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],
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"density": 3.993652069155363,
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"volume": 412.3246530641966,
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"formula_full": "Pr4 B4 S12",
"formula_reduced": "PrBS3",
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{
"id": "jvasp-40686",
"created_at": "2022-09-04T14:38:00.856572Z",
"updated_at": "2022-09-04T14:38:00.856603Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.966677 0.000000 0.000000\n0.000000 6.057352 0.000000\n0.000000 0.000000 11.024893\nLi Fe Si O\n4 4 4 16\ndirect\n0.755735 0.991102 0.167958 Li\n0.255734 0.491102 0.332042 Li\n0.755735 0.508897 0.667958 Li\n0.255734 0.008898 0.832042 Li\n0.255822 0.740829 0.082699 Fe\n0.755822 0.240830 0.417301 Fe\n0.255822 0.759170 0.582699 Fe\n0.755822 0.259170 0.917301 Fe\n0.751305 0.757666 0.913733 Si\n0.251304 0.257666 0.586266 Si\n0.751305 0.742333 0.413733 Si\n0.251304 0.242334 0.086266 Si\n0.832696 0.531787 0.838931 O\n0.858774 0.984406 0.845369 O\n0.358773 0.484406 0.654630 O\n0.332696 0.031787 0.661068 O\n0.920611 0.269797 0.571102 O\n0.882702 0.745962 0.552181 O\n0.382702 0.254038 0.447818 O\n0.920611 0.230202 0.071102 O\n0.832696 0.968212 0.338931 O\n0.858774 0.515594 0.345370 O\n0.358773 0.015594 0.154630 O\n0.332696 0.468213 0.161069 O\n0.420611 0.769797 0.928897 O\n0.882702 0.754037 0.052182 O\n0.420611 0.730202 0.428898 O\n0.382702 0.245962 0.947818 O\n",
"nsites": 28,
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"elements": [
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"volume": 331.6829231383647,
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"formula_full": "Li4 Fe4 Si4 O16",
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{
"id": "jvasp-21477",
"created_at": "2022-09-04T14:37:36.952330Z",
"updated_at": "2022-09-04T14:37:36.952340Z",
"structure_string": "K4 Be4 P4 O16\n1.0\n4.970129 0.000000 0.000000\n0.000000 8.302066 0.000000\n0.000000 0.000000 8.558773\nK Be P O\n4 4 4 16\ndirect\n0.253036 0.498209 0.286005 K\n0.753036 0.501792 0.713994 K\n0.753036 0.001791 0.786005 K\n0.253036 0.998209 0.213994 K\n0.740744 0.814016 0.412250 Be\n0.240744 0.185985 0.587749 Be\n0.240744 0.685985 0.912250 Be\n0.740744 0.314015 0.087750 Be\n0.739475 0.192740 0.419129 P\n0.239475 0.807261 0.580871 P\n0.239475 0.307260 0.919129 P\n0.739475 0.692740 0.080871 P\n0.241846 0.991212 0.587785 O\n0.741846 0.008789 0.412214 O\n0.043035 0.247507 0.048074 O\n0.543035 0.752494 0.951926 O\n0.543035 0.252494 0.548074 O\n0.043035 0.747507 0.451926 O\n0.025492 0.756555 0.043295 O\n0.141469 0.241799 0.760616 O\n0.525493 0.743445 0.543294 O\n0.025492 0.256555 0.456705 O\n0.641469 0.258202 0.260617 O\n0.141469 0.741799 0.739383 O\n0.241846 0.491211 0.912214 O\n0.641469 0.758202 0.239383 O\n0.525493 0.243445 0.956705 O\n0.741846 0.508789 0.087785 O\n",
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"formula_full": "K4 Be4 P4 O16",
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{
"id": "jvasp-40385",
"created_at": "2022-09-04T14:37:43.280024Z",
"updated_at": "2022-09-04T14:37:43.280050Z",
"structure_string": "Tb4 B4 S12\n1.0\n6.112019 0.000000 0.000000\n0.000000 7.179607 0.000000\n0.000000 0.000000 8.726510\nTb B S\n4 4 12\ndirect\n0.055477 0.619822 0.715776 Tb\n0.444523 0.119822 0.715776 Tb\n0.555477 0.880178 0.215776 Tb\n0.944523 0.380178 0.215776 Tb\n0.398052 0.357703 0.048045 B\n0.601948 0.642298 0.548045 B\n0.101948 0.857703 0.048045 B\n0.898052 0.142298 0.548045 B\n0.330039 0.824184 0.915476 S\n0.669962 0.175817 0.415476 S\n0.875789 0.991208 0.712257 S\n0.635775 0.206924 0.019346 S\n0.624211 0.491208 0.712257 S\n0.864225 0.706925 0.019346 S\n0.135775 0.293076 0.519346 S\n0.169962 0.324184 0.915476 S\n0.124211 0.008792 0.212256 S\n0.830039 0.675817 0.415476 S\n0.364225 0.793076 0.519346 S\n0.375789 0.508792 0.212256 S\n",
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"volume": 382.93579027028915,
"volume_molar": 11.530466155247597,
"formula_full": "Tb4 B4 S12",
"formula_reduced": "TbBS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.196240196666667,
"spacegroup": 33
},
{
"id": "jvasp-39020",
"created_at": "2022-09-04T14:37:49.078830Z",
"updated_at": "2022-09-04T14:37:49.078840Z",
"structure_string": "Sm4 B4 S12\n1.0\n6.040839 0.000000 0.000000\n0.000000 7.377523 0.000000\n0.000000 0.000000 8.850500\nSm B S\n4 4 12\ndirect\n0.064065 0.616205 0.758345 Sm\n0.435935 0.116205 0.758345 Sm\n0.564065 0.883794 0.258345 Sm\n0.935935 0.383795 0.258345 Sm\n0.599412 0.643897 0.928164 B\n0.400588 0.356102 0.428164 B\n0.900588 0.143898 0.928164 B\n0.099412 0.856102 0.428164 B\n0.665463 0.175159 0.054965 S\n0.390099 0.504392 0.266221 S\n0.609901 0.495608 0.766221 S\n0.890100 0.995608 0.766221 S\n0.109901 0.004392 0.266221 S\n0.364213 0.794992 0.958406 S\n0.864213 0.705007 0.458406 S\n0.135787 0.294992 0.958406 S\n0.635787 0.205008 0.458406 S\n0.334537 0.824841 0.554965 S\n0.165463 0.324841 0.554965 S\n0.834538 0.675159 0.054965 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"B",
"S"
],
"chemical_system": "B-S-Sm",
"density": 4.333957237836238,
"density_atomic": 0.05070541668885967,
"volume": 394.4351768712343,
"volume_molar": 11.876720779070348,
"formula_full": "Sm4 B4 S12",
"formula_reduced": "SmBS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.214188291666667,
"spacegroup": 33
}
]
}