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{
"id": "jvasp-120436",
"created_at": "2022-09-04T14:38:44.656737Z",
"updated_at": "2022-09-04T14:38:44.656769Z",
"structure_string": "Na4 Cl12\n1.0\n5.662046 0.000000 0.000000\n0.000000 7.893322 0.000000\n-0.000000 -0.000000 8.357668\nNa Cl\n4 12\ndirect\n0.250000 0.040381 0.821529 Na\n0.250000 0.459619 0.321529 Na\n0.750001 0.959619 0.178472 Na\n0.750001 0.540380 0.678472 Na\n0.250000 0.347076 0.640823 Cl\n0.250000 0.152924 0.140823 Cl\n0.750001 0.652924 0.359177 Cl\n0.750001 0.847076 0.859177 Cl\n0.250000 0.783420 0.580568 Cl\n0.250000 0.716580 0.080568 Cl\n0.750001 0.216580 0.419432 Cl\n0.750001 0.283420 0.919432 Cl\n0.250000 0.544077 0.874700 Cl\n0.250000 0.955923 0.374700 Cl\n0.750001 0.455923 0.125300 Cl\n0.750001 0.044077 0.625300 Cl\n",
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{
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"structure_string": "Pb2 Cl4 O14\n1.0\n5.903610 0.206619 3.916827\n1.185757 5.786992 3.916827\n0.092027 0.077803 8.587875\nPb Cl O\n2 4 14\ndirect\n0.377995 0.622005 0.250000 Pb\n0.622006 0.377994 0.750000 Pb\n0.805807 0.800133 0.179942 Cl\n0.800134 0.805806 0.679942 Cl\n0.194194 0.199866 0.820058 Cl\n0.199867 0.194193 0.320058 Cl\n0.422729 0.288155 0.151721 O\n0.288156 0.422728 0.651721 O\n0.577272 0.711844 0.848279 O\n0.711845 0.577271 0.348279 O\n0.275333 0.931792 0.404323 O\n0.931793 0.275332 0.904323 O\n0.121847 0.268233 0.485634 O\n0.068208 0.724667 0.095677 O\n0.726817 0.273183 0.250000 O\n0.268234 0.121846 0.985634 O\n0.878154 0.731766 0.514366 O\n0.731767 0.878153 0.014366 O\n0.724668 0.068207 0.595677 O\n0.273184 0.726816 0.750000 O\n",
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{
"id": "jvasp-120438",
"created_at": "2022-09-04T14:38:50.662667Z",
"updated_at": "2022-09-04T14:38:50.662692Z",
"structure_string": "Zn2 H12 C4\n1.0\n6.900641 0.000000 0.000000\n-0.000000 3.280255 2.146214\n-0.000000 0.035450 7.727036\nZn H C\n2 12 4\ndirect\n0.500000 -0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.677080 0.782727 0.190772 H\n0.822920 0.782727 0.690772 H\n0.322920 0.217275 0.809228 H\n0.177080 0.217275 0.309228 H\n0.808553 0.099506 0.248993 H\n0.691447 0.099506 0.748993 H\n0.308553 0.900495 0.251006 H\n0.873040 0.574937 0.373207 H\n0.626959 0.574937 0.873208 H\n0.126959 0.425064 0.626792 H\n0.373040 0.425064 0.126792 H\n0.191447 0.900495 0.751006 H\n0.678586 0.846053 0.727155 C\n0.321414 0.153948 0.272844 C\n0.178586 0.153948 0.772845 C\n0.821414 0.846053 0.227155 C\n",
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"spacegroup": 14
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{
"id": "jvasp-120439",
"created_at": "2022-09-04T14:38:50.684378Z",
"updated_at": "2022-09-04T14:38:50.684401Z",
"structure_string": "Mn3 As2 O14\n1.0\n5.325164 -0.066825 -0.094027\n-2.217490 4.806934 -0.644301\n0.033881 -0.197193 9.490735\nMn As O\n3 2 14\ndirect\n0.386493 0.215452 0.515160 Mn\n0.996791 0.013940 0.997673 Mn\n0.496981 0.514448 -0.000887 Mn\n0.504393 0.101077 0.203042 As\n0.483825 0.922362 0.790733 As\n0.086431 0.217135 0.593748 O\n0.290261 0.367399 0.394876 O\n0.825781 0.643182 0.922773 O\n0.162029 0.378929 0.074508 O\n0.386919 0.897533 0.617092 O\n0.583722 0.081897 0.374829 O\n0.659159 0.429776 0.156444 O\n0.054384 0.863977 0.450315 O\n0.341461 0.126613 0.903667 O\n0.654638 0.904461 0.093944 O\n0.834969 0.097684 0.839957 O\n0.155616 0.917196 0.149392 O\n0.330061 0.600206 0.845204 O\n0.639968 0.438819 0.621824 O\n",
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{
"id": "jvasp-12044",
"created_at": "2022-09-04T14:38:09.297638Z",
"updated_at": "2022-09-04T14:38:09.297648Z",
"structure_string": "Cr4 H4 O8\n1.0\n2.557479 -0.000030 4.075318\n-0.029903 6.030124 18.282447\n-0.014930 -0.000027 9.141231\nCr H O\n4 4 8\ndirect\n0.011738 0.000209 0.992496 Cr\n0.011737 0.249790 0.993333 Cr\n0.988264 0.500209 0.006668 Cr\n0.988264 0.749790 0.007506 Cr\n0.489947 0.250666 0.484882 H\n0.510054 0.499333 0.515120 H\n0.510057 0.750664 0.512458 H\n0.489946 0.999334 0.487545 H\n0.596926 0.001276 0.590691 O\n0.410812 0.251776 0.403657 O\n0.596928 0.248715 0.595814 O\n0.403074 0.501284 0.404188 O\n0.589190 0.498223 0.596345 O\n0.403075 0.748723 0.409311 O\n0.589191 0.751768 0.589255 O\n0.410811 0.998231 0.410747 O\n",
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"volume": 141.34345760710738,
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"spacegroup": 14
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{
"id": "jvasp-120440",
"created_at": "2022-09-04T14:38:52.489217Z",
"updated_at": "2022-09-04T14:38:52.489246Z",
"structure_string": "K4 Al2 O2 F10\n1.0\n5.961241 0.031391 0.000000\n-1.081109 5.862472 0.000000\n-0.000000 -0.000000 7.453448\nK Al O F\n4 2 2 10\ndirect\n0.033404 0.498057 0.250000 K\n0.501942 0.966596 0.750000 K\n0.966596 0.501942 0.750000 K\n0.498058 0.033404 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.559762 0.559762 0.250000 O\n0.440238 0.440238 0.750000 O\n0.763271 0.763271 -0.006441 F\n0.236728 0.236728 0.006441 F\n0.763271 0.763271 0.506441 F\n0.236728 0.236728 0.493559 F\n0.803122 0.196878 0.500000 F\n0.196878 0.803122 0.500000 F\n0.803122 0.196878 -0.000000 F\n-0.005104 -0.005104 0.250000 F\n0.196878 0.803122 -0.000000 F\n0.005104 0.005104 0.750000 F\n",
"nsites": 18,
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"volume": 260.73313064478714,
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"formula_full": "K4 Al2 O2 F10",
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},
{
"id": "jvasp-120441",
"created_at": "2022-09-04T14:38:52.955110Z",
"updated_at": "2022-09-04T14:38:52.955129Z",
"structure_string": "Dy10 Pt6\n1.0\n8.416315 -0.000000 0.000000\n-4.208157 7.288743 0.000000\n-0.000000 -0.000000 6.152054\nDy Pt\n10 6\ndirect\n0.666667 0.333333 0.500000 Dy\n0.333333 0.666666 0.500000 Dy\n0.333333 0.666666 -0.000000 Dy\n0.666667 0.333333 -0.000000 Dy\n0.754374 0.754373 0.250000 Dy\n0.245626 0.000000 0.250000 Dy\n-0.000000 0.245626 0.250000 Dy\n0.245626 0.245626 0.750000 Dy\n0.754374 0.000000 0.750000 Dy\n-0.000000 0.754373 0.750000 Dy\n0.393475 0.393475 0.250000 Pt\n0.606526 0.000000 0.250000 Pt\n-0.000000 0.606525 0.250000 Pt\n0.606525 0.606525 0.750000 Pt\n0.393475 0.000000 0.750000 Pt\n-0.000000 0.393475 0.750000 Pt\n",
"nsites": 16,
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],
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{
"id": "jvasp-120443",
"created_at": "2022-09-04T14:38:52.128440Z",
"updated_at": "2022-09-04T14:38:52.128476Z",
"structure_string": "Li8 Sm8 Sn8\n1.0\n9.426830 -0.000000 0.000000\n-4.713415 8.163874 0.000000\n-0.000000 -0.000000 7.530148\nLi Sm Sn\n8 8 8\ndirect\n0.833248 0.166752 0.712612 Li\n0.833249 0.666497 0.712612 Li\n0.333502 0.166752 0.712612 Li\n0.166752 0.833248 0.212612 Li\n0.166752 0.333502 0.212612 Li\n0.666498 0.833248 0.212612 Li\n0.666667 0.333333 0.323324 Li\n0.333333 0.666666 0.823324 Li\n0.000000 0.000000 0.001166 Sm\n0.000000 0.000000 0.501166 Sm\n0.977640 0.488819 0.005527 Sm\n0.511181 0.022361 0.005527 Sm\n0.511181 0.488819 0.005527 Sm\n0.022361 0.511181 0.505527 Sm\n0.488819 0.977639 0.505527 Sm\n0.488819 0.511181 0.505527 Sm\n0.833305 0.166695 0.270576 Sn\n0.833305 0.666608 0.270576 Sn\n0.333391 0.166695 0.270576 Sn\n0.166695 0.833304 0.770576 Sn\n0.166695 0.333391 0.770576 Sn\n0.666609 0.833304 0.770576 Sn\n0.666667 0.333333 0.738373 Sn\n0.333333 0.666666 0.238373 Sn\n",
"nsites": 24,
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:38:50.712278Z",
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"structure_string": "Ti16 Co8\n1.0\n6.842233 -0.000000 3.950365\n2.280744 6.450919 3.950365\n-0.000000 -0.000000 7.900730\nTi Co\n16 8\ndirect\n0.125000 0.625000 0.625000 Ti\n0.436353 0.063647 0.063646 Ti\n0.063646 0.436353 0.436353 Ti\n0.063646 0.436353 0.063647 Ti\n0.436353 0.063647 0.436353 Ti\n0.436353 0.436353 0.063646 Ti\n0.813646 0.186353 0.186353 Ti\n0.186353 0.813647 0.813646 Ti\n0.063647 0.063647 0.436353 Ti\n0.813646 0.186353 0.813646 Ti\n0.186353 0.186353 0.813647 Ti\n0.813646 0.813647 0.186353 Ti\n0.624999 0.625000 0.625000 Ti\n0.624999 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.186353 0.813647 0.186353 Ti\n0.843415 0.843416 0.469754 Co\n0.780245 0.406584 0.406584 Co\n0.406584 0.780246 0.406584 Co\n0.406584 0.406584 0.780245 Co\n0.406584 0.406584 0.406584 Co\n0.469753 0.843416 0.843415 Co\n0.843415 0.469754 0.843415 Co\n0.843415 0.843416 0.843415 Co\n",
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{
"id": "jvasp-120445",
"created_at": "2022-09-04T14:38:52.171957Z",
"updated_at": "2022-09-04T14:38:52.171984Z",
"structure_string": "Sm2 Mn3 Cu9 P7\n1.0\n3.791625 -0.000000 0.000000\n-0.000000 8.345582 4.708644\n-0.000000 0.160901 9.451504\nSm Mn Cu P\n2 3 9 7\ndirect\n0.000000 0.670528 0.663729 Sm\n0.500001 0.329162 0.337344 Sm\n0.500001 0.790170 0.118869 Mn\n0.500001 0.136392 0.081831 Mn\n0.500001 0.065021 0.816706 Mn\n0.500001 0.421904 0.613775 Cu\n0.500001 0.958727 0.425490 Cu\n0.500001 0.612296 0.961277 Cu\n0.000000 0.888845 0.266030 Cu\n0.000000 0.286136 0.834774 Cu\n0.000000 0.048561 0.572366 Cu\n0.000000 0.381961 0.050058 Cu\n0.000000 0.570336 0.384385 Cu\n0.000000 0.832622 0.882288 Cu\n0.500001 0.416385 0.877688 P\n0.000000 0.585533 0.130141 P\n0.000000 0.124299 0.284922 P\n0.000000 0.278179 0.595391 P\n0.500001 0.883978 0.712243 P\n0.500001 0.711114 0.407991 P\n0.000000 0.007846 -0.017304 P\n",
"nsites": 21,
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],
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"density": 7.03148161592839,
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"volume": 296.2043086203549,
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"formula_full": "Sm2 Mn3 Cu9 P7",
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"spacegroup": 6
},
{
"id": "jvasp-120447",
"created_at": "2022-09-04T14:38:50.726956Z",
"updated_at": "2022-09-04T14:38:50.726990Z",
"structure_string": "Yb2 Mn12 P7\n1.0\n9.356401 -0.000000 0.000000\n-4.678200 8.102881 0.000000\n-0.000000 -0.000000 3.511616\nYb Mn P\n2 12 7\ndirect\n0.333333 0.666667 -0.000000 Yb\n0.666667 0.333333 0.500001 Yb\n0.231392 0.100163 0.500001 Mn\n0.899837 0.131229 0.500001 Mn\n0.868771 0.768608 0.500001 Mn\n0.567142 0.951158 0.500001 Mn\n0.048842 0.615984 0.500001 Mn\n0.384015 0.432857 0.500001 Mn\n0.724652 0.881630 -0.000000 Mn\n0.118370 0.843022 -0.000000 Mn\n0.429414 0.051121 -0.000000 Mn\n0.948879 0.378293 -0.000000 Mn\n0.621707 0.570586 -0.000000 Mn\n0.156978 0.275348 -0.000000 Mn\n0.124166 0.414343 0.500001 P\n0.877625 0.587743 -0.000000 P\n0.710118 0.122374 -0.000000 P\n0.412257 0.289882 -0.000000 P\n0.290177 0.875834 0.500001 P\n0.585657 0.709823 0.500001 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 21,
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"elements": [
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],
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"volume": 266.22896676548464,
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"formula_full": "Yb2 Mn12 P7",
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},
{
"id": "jvasp-120448",
"created_at": "2022-09-04T14:38:37.961454Z",
"updated_at": "2022-09-04T14:38:37.961479Z",
"structure_string": "Cu8 Sn4 Se12\n1.0\n7.022913 0.000799 0.596154\n-3.582293 6.040570 0.596154\n-0.025135 -0.044135 13.546161\nCu Sn Se\n8 4 12\ndirect\n0.085559 0.918899 0.742383 Cu\n0.918898 0.085559 0.242383 Cu\n0.232150 0.739928 0.241350 Cu\n0.739927 0.232151 0.741350 Cu\n0.152786 0.315137 0.492013 Cu\n0.315136 0.152787 0.992013 Cu\n0.838142 0.659359 0.490858 Cu\n0.659359 0.838143 0.990858 Cu\n0.427520 0.573763 0.748958 Sn\n0.573762 0.427520 0.248958 Sn\n0.493106 0.004433 0.500098 Sn\n0.004432 0.493107 0.000098 Sn\n0.751693 0.911500 0.810624 Se\n0.114517 0.968707 0.561674 Se\n0.968706 0.114517 0.061674 Se\n0.477369 0.617630 0.548078 Se\n0.617630 0.477370 0.048078 Se\n0.557312 0.040909 0.298799 Se\n0.040908 0.557313 0.798799 Se\n0.832151 0.329153 0.560919 Se\n0.329153 0.832152 0.060919 Se\n0.394389 0.197493 0.811541 Se\n0.197492 0.394389 0.311541 Se\n0.911500 0.751693 0.310624 Se\n",
"nsites": 24,
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],
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}
]
}