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{
"id": "jvasp-45756",
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"structure_string": "Na6 Zn2 P2 C2 O14\n1.0\n0.000000 5.139280 -0.006815\n6.585838 0.000000 0.000000\n0.000000 0.007519 -8.994083\nNa Zn P C O\n6 2 2 2 14\ndirect\n0.241643 0.750000 0.085209 Na\n0.752735 0.000717 0.257800 Na\n0.752735 0.499283 0.257800 Na\n0.247265 0.500717 0.742200 Na\n0.247265 -0.000717 0.742200 Na\n0.758357 0.250000 0.914791 Na\n0.223541 0.250000 0.364987 Zn\n0.776459 0.750000 0.635013 Zn\n0.708431 0.250000 0.585390 P\n0.291569 0.750000 0.414610 P\n0.259756 0.250000 0.064098 C\n0.740244 0.750000 0.935902 C\n0.541318 0.750000 0.846370 O\n0.786433 0.062413 0.680152 O\n0.786433 0.437587 0.680152 O\n0.406420 0.250000 0.563496 O\n0.161284 0.750000 0.569349 O\n0.838716 0.250000 0.430651 O\n0.704205 0.750000 0.078808 O\n0.213567 0.562413 0.319848 O\n0.213567 0.937587 0.319848 O\n0.458682 0.250000 0.153630 O\n0.026838 0.250000 0.119048 O\n0.973162 0.750000 0.880952 O\n0.593580 0.750000 0.436504 O\n0.295795 0.250000 0.921192 O\n",
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{
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"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.000000 4.944552 0.122823\n6.435871 0.000000 0.000000\n0.000000 -0.960971 -8.526783\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.831180 0.109224 0.929087 Li\n0.262675 0.530968 0.689400 Li\n0.776683 0.767990 0.619872 Li\n0.223317 0.267990 0.380128 Li\n0.737325 0.030968 0.310600 Li\n0.168820 0.609224 0.070913 Li\n0.262393 0.987221 0.738602 Cr\n0.737607 0.487221 0.261398 Cr\n0.245092 0.796662 0.389286 P\n0.754908 0.296662 0.610714 P\n0.664656 0.724817 0.947893 C\n0.335344 0.224817 0.052107 C\n0.493553 0.242839 0.186725 O\n0.133383 0.594128 0.300356 O\n0.118721 0.987018 0.303112 O\n0.838291 0.287310 0.440972 O\n0.562057 0.794283 0.403859 O\n0.437943 0.294283 0.596141 O\n0.903786 0.802806 0.968473 O\n0.881279 0.487018 0.696888 O\n0.866617 0.094128 0.699644 O\n0.506447 0.742839 0.813275 O\n0.433872 0.124733 0.940430 O\n0.566128 0.624733 0.059570 O\n0.161709 0.787310 0.559028 O\n0.096214 0.302806 0.031527 O\n",
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"formula_full": "Li6 Cr2 P2 C2 O14",
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{
"id": "jvasp-46752",
"created_at": "2022-09-04T14:38:03.817140Z",
"updated_at": "2022-09-04T14:38:03.817158Z",
"structure_string": "Li6 Mn1 Cr1 P2 C2 O14\n1.0\n0.000000 4.934712 0.075261\n6.370040 0.000000 0.000000\n0.000000 -0.776443 -8.651599\nLi Mn Cr P C O\n6 1 1 2 2 14\ndirect\n0.804086 0.500000 0.887377 Li\n0.277422 0.268142 0.735220 Li\n0.277422 0.731858 0.735220 Li\n0.718901 0.767402 0.264439 Li\n0.718901 0.232599 0.264439 Li\n0.193962 0.000000 0.104652 Li\n0.777324 0.000000 0.653932 Mn\n0.195440 0.500000 0.334253 Cr\n0.265762 0.000000 0.406880 P\n0.745714 0.500000 0.595542 P\n0.668395 0.000000 0.960574 C\n0.323096 0.500000 0.040564 C\n0.485161 0.500000 0.172043 O\n0.149225 0.811742 0.306000 O\n0.149225 0.188259 0.306000 O\n0.832452 0.500000 0.429922 O\n0.583806 0.000000 0.417244 O\n0.431460 0.500000 0.588419 O\n0.921730 0.000000 0.940904 O\n0.865508 0.688503 0.694819 O\n0.865508 0.311497 0.694819 O\n0.489226 0.000000 0.837938 O\n0.424126 0.500000 0.909039 O\n0.586571 0.000000 0.098502 O\n0.183067 0.000000 0.571662 O\n0.066514 0.500000 0.049602 O\n",
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"formula_full": "Li6 Mn1 Cr1 P2 C2 O14",
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{
"id": "jvasp-59194",
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"structure_string": "Fe6 Si4 O16\n1.0\n0.000000 5.894960 0.042616\n4.833380 0.000000 0.000000\n0.000000 -0.270679 -10.236935\nFe Si O\n6 4 16\ndirect\n0.266404 0.010385 0.727963 Fe\n0.733596 0.510385 0.772036 Fe\n0.266404 0.489615 0.227963 Fe\n0.733596 0.989615 0.272037 Fe\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.245733 0.937343 0.406702 Si\n0.754267 0.437343 0.093298 Si\n0.245733 0.562657 0.906701 Si\n0.754266 0.062657 0.593298 Si\n0.768480 0.726078 0.599555 O\n0.231520 0.273922 0.400444 O\n0.761723 0.310369 0.944204 O\n0.761723 0.189631 0.444204 O\n0.238277 0.689631 0.055795 O\n0.231520 0.226078 0.900444 O\n0.547745 0.306357 0.178213 O\n0.977611 0.270404 0.164095 O\n0.452255 0.693643 0.821787 O\n0.547745 0.193643 0.678212 O\n0.022389 0.770404 0.335905 O\n0.768480 0.773921 0.099555 O\n0.977611 0.229596 0.664095 O\n0.022389 0.729596 0.835904 O\n0.452255 0.806357 0.321787 O\n0.238277 0.810369 0.555795 O\n",
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"formula_full": "Fe6 Si4 O16",
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{
"id": "jvasp-35155",
"created_at": "2022-09-04T14:38:15.272724Z",
"updated_at": "2022-09-04T14:38:15.272737Z",
"structure_string": "K8 P4 O14\n1.0\n2.964555 -5.134758 -0.000000\n2.964555 5.134758 0.000000\n-0.000000 0.000000 14.931807\nK P O\n8 4 14\ndirect\n0.333332 0.666666 0.919503 K\n0.666666 0.333332 0.080497 K\n0.666666 0.333332 0.419503 K\n0.333332 0.666666 0.580497 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333332 0.666666 0.358132 P\n0.666666 0.333332 0.641869 P\n0.333332 0.666666 0.141868 P\n0.666666 0.333332 0.858132 P\n0.809768 0.619536 0.613473 O\n0.619536 0.809768 0.386527 O\n0.190231 0.380462 0.386527 O\n0.190230 0.809768 0.386527 O\n0.380462 0.190231 0.613473 O\n0.809768 0.190230 0.613473 O\n0.190230 0.809768 0.113473 O\n0.809768 0.619536 0.886527 O\n0.809768 0.190230 0.886527 O\n0.619536 0.809768 0.113473 O\n0.190231 0.380462 0.113473 O\n0.333332 0.666666 0.250000 O\n0.380462 0.190231 0.886527 O\n0.666666 0.333332 0.750000 O\n",
"nsites": 26,
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{
"id": "jvasp-44529",
"created_at": "2022-09-04T14:38:12.664699Z",
"updated_at": "2022-09-04T14:38:12.664726Z",
"structure_string": "Li6 Cr2 B2 As2 O14\n1.0\n0.000000 5.052467 0.030568\n6.435294 0.000000 0.000000\n0.000000 -0.748896 -8.446535\nLi Cr B As O\n6 2 2 2 14\ndirect\n0.236027 0.750000 0.094379 Li\n0.745643 0.009435 0.227707 Li\n0.745643 0.490564 0.227707 Li\n0.254356 0.509435 0.772292 Li\n0.254356 0.990564 0.772292 Li\n0.763973 0.250000 0.905620 Li\n0.209278 0.250000 0.309328 Cr\n0.790722 0.750000 0.690671 Cr\n0.701637 0.750000 0.965770 B\n0.298362 0.250000 0.034229 B\n0.273557 0.750000 0.422378 As\n0.726443 0.250000 0.577621 As\n0.509034 0.750000 0.834893 O\n0.826934 0.053263 0.708259 O\n0.826934 0.446737 0.708259 O\n0.386825 0.250000 0.530966 O\n0.139974 0.750000 0.600054 O\n0.860026 0.250000 0.399945 O\n0.634779 0.750000 0.116387 O\n0.173066 0.553263 0.291740 O\n0.173066 0.946736 0.291740 O\n0.490966 0.250000 0.165106 O\n0.040346 0.250000 0.082585 O\n0.959654 0.750000 0.917414 O\n0.613174 0.750000 0.469033 O\n0.365220 0.250000 0.883612 O\n",
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{
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"created_at": "2022-09-04T14:38:09.824345Z",
"updated_at": "2022-09-04T14:38:09.824372Z",
"structure_string": "Na6 Cd2 P2 C2 O14\n1.0\n0.000000 5.181994 0.009687\n6.867283 0.000000 0.000000\n0.000000 -0.042858 -9.176255\nNa Cd P C O\n6 2 2 2 14\ndirect\n0.760236 0.250000 0.083227 Na\n0.241568 -0.002531 0.252228 Na\n0.241568 0.502531 0.252228 Na\n0.758431 0.497469 0.747772 Na\n0.758431 0.002531 0.747772 Na\n0.239763 0.750000 0.916773 Na\n0.767814 0.750000 0.370858 Cd\n0.232185 0.250000 0.629141 Cd\n0.297632 0.750000 0.594677 P\n0.702367 0.250000 0.405322 P\n0.736668 0.750000 0.059653 C\n0.263331 0.250000 0.940346 C\n0.468047 0.250000 0.858207 O\n0.202429 0.929155 0.682723 O\n0.202429 0.570844 0.682723 O\n0.599153 0.750000 0.592549 O\n0.798284 0.250000 0.565832 O\n0.201715 0.750000 0.434167 O\n0.289200 0.250000 0.080944 O\n0.797570 0.429156 0.317276 O\n0.797570 0.070844 0.317276 O\n0.531952 0.750000 0.141792 O\n0.965071 0.750000 0.118779 O\n0.034928 0.250000 0.881220 O\n0.400846 0.250000 0.407450 O\n0.710799 0.750000 0.919055 O\n",
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{
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"created_at": "2022-09-04T14:38:16.909107Z",
"updated_at": "2022-09-04T14:38:16.909117Z",
"structure_string": "K4 Cr2 H4 F16\n1.0\n5.263758 0.000077 -0.012906\n0.000410 8.002211 -0.000320\n0.366375 0.000499 8.336375\nK Cr H F\n4 2 4 16\ndirect\n0.570004 0.313258 0.213375 K\n0.430002 0.813264 0.286625 K\n0.569997 0.186737 0.713374 K\n0.429996 0.686743 0.786625 K\n-0.000002 -0.000001 -0.000002 Cr\n-0.000000 0.500001 0.500000 Cr\n0.127356 0.336577 0.947581 H\n0.872645 0.836571 0.552416 H\n0.872647 0.663424 0.052418 H\n0.127353 0.163429 0.447586 H\n0.094328 0.726937 0.535206 F\n0.708556 0.930984 0.911323 F\n0.162425 0.994944 0.802366 F\n0.837578 0.494930 0.697625 F\n0.291447 0.430981 0.588696 F\n0.708152 0.896897 0.561193 F\n0.905670 0.273064 0.464794 F\n0.291442 0.069016 0.088678 F\n0.708553 0.569020 0.411303 F\n0.162424 0.505070 0.302373 F\n0.837580 0.005056 0.197631 F\n0.291835 0.396901 0.938811 F\n0.708164 0.603100 0.061189 F\n0.094335 0.773059 0.035220 F\n0.291847 0.103101 0.438808 F\n0.905663 0.226945 0.964781 F\n",
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{
"id": "jvasp-22027",
"created_at": "2022-09-04T14:38:14.683727Z",
"updated_at": "2022-09-04T14:38:14.683748Z",
"structure_string": "Mg6 P4 O16\n1.0\n0.000000 5.117886 0.012960\n8.249468 0.000000 0.000000\n0.000000 -4.566525 -7.618615\nMg P O\n6 4 16\ndirect\n0.511048 0.857225 0.607609 Mg\n0.488950 0.357225 0.892390 Mg\n0.488951 0.142775 0.392390 Mg\n0.511049 0.642776 0.107610 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.160822 0.695293 0.697594 P\n0.839177 0.195293 0.802405 P\n0.160822 0.804708 0.197594 P\n0.839178 0.304707 0.302405 P\n0.814347 0.699103 0.622342 O\n0.236593 0.644841 0.556599 O\n0.763406 0.144841 0.943400 O\n0.763407 0.355159 0.443401 O\n0.236593 0.855159 0.056599 O\n0.185652 0.199103 0.877657 O\n0.315636 0.634987 0.259362 O\n0.694094 0.424809 0.145732 O\n0.684364 0.365013 0.740637 O\n0.315635 0.865013 0.759362 O\n0.305906 0.924810 0.354268 O\n0.814347 0.800897 0.122343 O\n0.694093 0.075191 0.645731 O\n0.305906 0.575191 0.854268 O\n0.684364 0.134987 0.240638 O\n0.185653 0.300897 0.377657 O\n",
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{
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"created_at": "2022-09-04T14:38:12.064087Z",
"updated_at": "2022-09-04T14:38:12.064110Z",
"structure_string": "Mn2 Ag8 Sb4 S12\n1.0\n6.666200 0.000000 -0.273105\n0.000000 7.980418 0.000000\n0.061037 0.000000 10.563819\nMn Ag Sb S\n2 8 4 12\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.737698 0.466626 0.974230 Ag\n0.427841 0.807156 0.676273 Ag\n0.072160 0.307156 0.823727 Ag\n0.572160 0.192845 0.323727 Ag\n0.927840 0.692845 0.176274 Ag\n0.237698 0.033374 0.474229 Ag\n0.262302 0.533374 0.025771 Ag\n0.762302 0.966626 0.525771 Ag\n0.532074 0.357097 0.691096 Sb\n0.032074 0.142903 0.191095 Sb\n0.467926 0.642903 0.308905 Sb\n0.967926 0.857097 0.808905 Sb\n0.848133 0.241051 0.606671 S\n0.348132 0.258950 0.106671 S\n0.151868 0.758950 0.393330 S\n0.329018 0.329048 0.484939 S\n0.170982 0.829048 0.015062 S\n0.670983 0.670952 0.515062 S\n0.829018 0.170952 0.984939 S\n0.124470 0.596514 0.719034 S\n0.375531 0.096514 0.780966 S\n0.875531 0.403486 0.280966 S\n0.651868 0.741051 0.893330 S\n0.624469 0.903486 0.219034 S\n",
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{
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"created_at": "2022-09-04T14:38:17.326360Z",
"updated_at": "2022-09-04T14:38:17.326394Z",
"structure_string": "Ga2 I6 O18\n1.0\n4.569838 -7.915191 0.000000\n4.569838 7.915191 0.000000\n0.000000 0.000000 5.244519\nGa I O\n2 6 18\ndirect\n0.666667 0.333333 0.607792 Ga\n0.333333 0.666667 0.107792 Ga\n0.686487 0.023007 0.238448 I\n0.313513 0.976993 0.738448 I\n0.023007 0.336521 0.738448 I\n0.336521 0.313513 0.238448 I\n0.663479 0.686488 0.738448 I\n0.976993 0.663479 0.238448 I\n0.807065 0.282341 0.840852 O\n0.447720 0.571996 0.893875 O\n0.524724 0.807065 0.340852 O\n0.282341 0.475277 0.340852 O\n0.124276 0.552281 0.893875 O\n0.428005 0.875724 0.893875 O\n0.945929 0.779150 0.492485 O\n0.475276 0.192936 0.840852 O\n0.220850 0.166779 0.492485 O\n0.717659 0.524724 0.840852 O\n0.054072 0.220850 0.992485 O\n0.166779 0.945929 0.992485 O\n0.779150 0.833222 0.992485 O\n0.875724 0.447720 0.393875 O\n0.571995 0.124276 0.393875 O\n0.833222 0.054072 0.492485 O\n0.552281 0.428005 0.393875 O\n0.192936 0.717659 0.340852 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ga",
"I",
"O"
],
"chemical_system": "Ga-I-O",
"density": 5.203345788115107,
"density_atomic": 0.06852917212504517,
"volume": 379.4004683517525,
"volume_molar": 8.787703941631458,
"formula_full": "Ga2 I6 O18",
"formula_reduced": "Ga(IO3)3",
"formula_anonymous": "AB3C9",
"energy_above_hull": 1.865580203846154,
"spacegroup": 173
},
{
"id": "jvasp-45075",
"created_at": "2022-09-04T14:38:02.167326Z",
"updated_at": "2022-09-04T14:38:02.167341Z",
"structure_string": "Li6 Be2 P2 C2 O14\n1.0\n0.000000 4.703187 0.007407\n6.855676 0.000000 0.000000\n0.000000 -0.030831 -8.064378\nLi Be P C O\n6 2 2 2 14\ndirect\n0.057482 0.527023 0.038490 Li\n0.396319 0.238601 0.808006 Li\n0.441648 0.401721 0.443123 Li\n0.558353 0.901722 0.556877 Li\n0.603682 0.738601 0.191994 Li\n0.942519 0.027022 0.961509 Li\n0.046868 0.689302 0.712505 Be\n0.953133 0.189302 0.287495 Be\n0.049664 0.768670 0.360011 P\n0.950336 0.268670 0.639989 P\n0.543616 0.713980 0.870169 C\n0.456385 0.213979 0.129831 C\n0.937279 0.600898 0.253639 O\n0.931831 0.954602 0.270127 O\n0.609053 0.261817 0.257271 O\n0.374589 0.766007 0.376240 O\n0.922770 0.766497 0.538770 O\n0.077231 0.266497 0.461230 O\n0.430072 0.638413 0.998653 O\n0.390948 0.761817 0.742729 O\n0.068170 0.454602 0.729873 O\n0.062722 0.100898 0.746361 O\n0.820475 0.747076 0.870925 O\n0.179526 0.247075 0.129075 O\n0.625412 0.266007 0.623760 O\n0.569928 0.138413 0.001347 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Be",
"P",
"C",
"O"
],
"chemical_system": "Be-C-Li-O-P",
"density": 2.3605138908790892,
"density_atomic": 0.09999137841661208,
"volume": 260.0224180495994,
"volume_molar": 6.022660008654817,
"formula_full": "Li6 Be2 P2 C2 O14",
"formula_reduced": "Li3BePCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.639553546153846,
"spacegroup": 4
}
]
}