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{
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{
"id": "mp-1226768",
"created_at": "2022-09-04T14:45:34.743073Z",
"structure_string": "Cd4 Te1 Se3\n1.0\n-3.160309 -3.160309 0.000000\n0.000000 0.000000 -6.268114\n6.336709 -6.336709 0.000000\nCd Te Se\n4 1 3\ndirect\n0.000000 0.991769 0.011685 Cd\n0.500000 0.495541 0.250000 Cd\n0.000000 0.991769 0.488315 Cd\n0.500000 0.522083 0.750000 Cd\n0.000000 0.247101 0.750000 Te\n0.500000 0.749914 0.006823 Se\n0.000000 0.251909 0.250000 Se\n0.500000 0.749914 0.493177 Se\n",
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{
"id": "mp-557022",
"created_at": "2022-09-04T14:45:39.265798Z",
"structure_string": "Sb32 Cl8 O44\n1.0\n10.699742 0.000000 0.000000\n3.409612 11.037623 0.000000\n3.346532 1.976985 13.705627\nSb Cl O\n32 8 44\ndirect\n0.362389 0.888457 0.729297 Sb\n0.296610 0.627178 0.391436 Sb\n0.993171 0.379337 0.812840 Sb\n0.309474 0.860540 0.134494 Sb\n0.839765 0.850331 0.683307 Sb\n0.309487 0.126975 0.859949 Sb\n0.275878 0.376907 0.638680 Sb\n0.369346 0.650287 0.974325 Sb\n0.018379 0.613617 0.558315 Sb\n0.690526 0.139460 0.865506 Sb\n0.175290 0.911593 0.558524 Sb\n0.841794 0.579000 0.968467 Sb\n0.158206 0.421000 0.031533 Sb\n0.011514 0.100708 0.068112 Sb\n0.968577 0.148992 0.689303 Sb\n0.660394 0.857038 0.505431 Sb\n0.665126 0.597606 0.753845 Sb\n0.006829 0.620663 0.187160 Sb\n0.988486 0.899292 0.931888 Sb\n0.339606 0.142962 0.494569 Sb\n0.690513 0.873025 0.140051 Sb\n0.703390 0.372822 0.608564 Sb\n0.630654 0.349713 0.025675 Sb\n0.981621 0.386383 0.441685 Sb\n0.187902 0.666239 0.797952 Sb\n0.724122 0.623093 0.361320 Sb\n0.031423 0.851008 0.310697 Sb\n0.334874 0.402394 0.246155 Sb\n0.824710 0.088407 0.441476 Sb\n0.812098 0.333761 0.202048 Sb\n0.637611 0.111543 0.270703 Sb\n0.160235 0.149669 0.316693 Sb\n0.530081 0.816179 0.912994 Cl\n0.492013 0.894364 0.351031 Cl\n0.507987 0.105636 0.648969 Cl\n0.499363 0.638433 0.167969 Cl\n0.491149 0.369522 0.403062 Cl\n0.500637 0.361567 0.832031 Cl\n0.469919 0.183821 0.087006 Cl\n0.508851 0.630478 0.596938 Cl\n0.215166 0.270770 0.572155 O\n0.990418 0.239603 0.140802 O\n0.787920 0.173002 0.299005 O\n0.238489 0.012724 0.810259 O\n0.761511 0.987276 0.189741 O\n0.222524 0.535595 0.322446 O\n0.184783 0.093635 0.456882 O\n0.982001 0.264012 0.357788 O\n0.216893 0.572936 0.963450 O\n0.826857 0.862732 0.017927 O\n0.777476 0.464405 0.677554 O\n0.795614 0.718210 0.210518 O\n0.902144 0.272248 0.568227 O\n0.009582 0.760397 0.859198 O\n0.973969 0.528528 0.088920 O\n0.783107 0.427064 0.036550 O\n0.009133 0.996487 0.378503 O\n0.784834 0.729230 0.427845 O\n0.921752 0.531685 0.311632 O\n0.256956 0.271798 0.335003 O\n0.767101 0.202607 0.726918 O\n0.743044 0.728202 0.664997 O\n0.695004 0.257345 0.149705 O\n0.109994 0.971017 0.161218 O\n0.243309 0.767331 0.060520 O\n0.232899 0.797393 0.273082 O\n0.097856 0.727752 0.431773 O\n0.204386 0.281790 0.789482 O\n0.781476 0.460695 0.467830 O\n0.990867 0.003513 0.621497 O\n0.212080 0.826998 0.700995 O\n0.304996 0.742655 0.850295 O\n0.078248 0.468315 0.688368 O\n0.181117 0.455117 0.168072 O\n0.756691 0.232669 0.939480 O\n0.815217 0.906365 0.543118 O\n0.818883 0.544883 0.831928 O\n0.708601 0.999825 0.400047 O\n0.291399 0.000175 0.599953 O\n0.017999 0.735988 0.642212 O\n0.026031 0.471472 0.911080 O\n0.173143 0.137268 0.982073 O\n0.218524 0.539305 0.532170 O\n0.890006 0.028983 0.838782 O\n",
"nsites": 84,
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"elements": [
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"density": 5.010368348661976,
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"volume": 1618.6306891031431,
"volume_molar": 11.604311724089197,
"formula_full": "Sb32 Cl8 O44",
"formula_reduced": "Sb8Cl2O11",
"formula_anonymous": "A2B8C11",
"energy": -509.2703108,
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"spacegroup": 2
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{
"id": "mp-28475",
"created_at": "2022-09-04T14:45:33.937233Z",
"structure_string": "H8 Pb12 O16\n1.0\n8.319314 0.000000 0.000000\n0.000000 8.319314 0.000000\n0.000000 0.000000 9.449102\nH Pb O\n8 12 16\ndirect\n0.661735 0.823065 0.740162 H\n0.338265 0.176935 0.740162 H\n0.676935 0.838265 0.240162 H\n0.176935 0.661735 0.259838 H\n0.823065 0.338265 0.259838 H\n0.838265 0.323065 0.759838 H\n0.161735 0.676935 0.759838 H\n0.323065 0.161735 0.240162 H\n0.500000 0.500000 0.778118 Pb\n0.500000 0.500000 0.221882 Pb\n0.000000 0.000000 0.721882 Pb\n0.000000 0.000000 0.278118 Pb\n0.795002 0.624392 0.503501 Pb\n0.204998 0.375608 0.503501 Pb\n0.875608 0.704998 0.003501 Pb\n0.375608 0.795002 0.496499 Pb\n0.624392 0.204998 0.496499 Pb\n0.704998 0.124392 0.996499 Pb\n0.295002 0.875608 0.996499 Pb\n0.124392 0.295002 0.003501 Pb\n0.806615 0.918573 0.871759 O\n0.193385 0.081427 0.871759 O\n0.581427 0.693385 0.371759 O\n0.081427 0.806615 0.128241 O\n0.250967 0.107577 0.171145 O\n0.107577 0.749033 0.828855 O\n0.892423 0.250967 0.828855 O\n0.750967 0.392423 0.328855 O\n0.249033 0.607577 0.328855 O\n0.749033 0.892423 0.171145 O\n0.392423 0.249033 0.671145 O\n0.607577 0.750967 0.671145 O\n0.418573 0.306615 0.371759 O\n0.306615 0.581427 0.628241 O\n0.693385 0.418573 0.628241 O\n0.918573 0.193385 0.128241 O\n",
"nsites": 36,
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"elements": [
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"density": 6.98373740186765,
"density_atomic": 0.05504741517212828,
"volume": 653.9816608542156,
"volume_molar": 10.939915600340743,
"formula_full": "H8 Pb12 O16",
"formula_reduced": "H2Pb3O4",
"formula_anonymous": "A2B3C4",
"energy": -201.4524521,
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{
"id": "mp-145",
"created_at": "2022-09-04T14:45:33.978925Z",
"structure_string": "Lu2\n1.0\n1.762419 -3.052599 0.000000\n1.762419 3.052599 0.000000\n0.000000 0.000000 5.470614\nLu\n2\ndirect\n0.333333 0.666667 0.250000 Lu\n0.666667 0.333333 0.750000 Lu\n",
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"formula_full": "Lu2",
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{
"id": "mp-1232381",
"created_at": "2022-09-04T14:45:34.029901Z",
"structure_string": "Zn2 Cd2 Te2\n1.0\n5.135783 -0.036176 0.178796\n-0.036176 5.135790 0.178794\n-2.413904 -2.413911 5.953979\nZn Cd Te\n2 2 2\ndirect\n0.832807 0.048027 0.892331 Zn\n0.298027 0.582807 0.392331 Zn\n0.532411 0.438520 0.079278 Cd\n0.688520 0.282410 0.579278 Cd\n0.964876 0.956776 0.278392 Te\n0.206776 0.714875 0.778391 Te\n",
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"formula_full": "Zn2 Cd2 Te2",
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{
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"structure_string": "Yb2 As2 O8\n1.0\n-3.610881 3.610881 3.212163\n3.610881 -3.610881 3.212163\n3.610881 3.610881 -3.212163\nYb As O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Yb\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.831229 0.015663 0.184435 O\n0.896794 0.581229 0.315565 O\n0.265663 0.581229 0.684435 O\n0.831229 0.646794 0.815565 O\n0.353206 0.168771 0.184435 O\n0.418771 0.734337 0.315565 O\n0.418771 0.103206 0.684435 O\n0.984337 0.168771 0.815565 O\n",
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"formula_full": "Yb2 As2 O8",
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{
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"structure_string": "Na2 Ca4 Si6 O18\n1.0\n7.010772 0.000000 0.000000\n-0.025977 7.162675 0.000000\n-1.728108 -0.815283 7.864132\nNa Ca Si O\n2 4 6 18\ndirect\n0.266602 0.347839 0.561581 Na\n0.733398 0.652161 0.438419 Na\n0.589191 0.149361 0.855595 Ca\n0.410809 0.850639 0.144405 Ca\n0.087364 0.140375 0.848507 Ca\n0.912636 0.859625 0.151493 Ca\n0.594196 0.662834 0.781351 Si\n0.405804 0.337166 0.218649 Si\n0.049823 0.658179 0.784331 Si\n0.950177 0.341821 0.215669 Si\n0.265515 0.855162 0.547988 Si\n0.734485 0.144838 0.452012 Si\n0.788737 0.129721 0.653990 O\n0.211263 0.870279 0.346010 O\n0.295395 0.053291 0.668069 O\n0.704605 0.946709 0.331931 O\n0.504953 0.457301 0.805651 O\n0.495047 0.542699 0.194349 O\n0.150392 0.455903 0.817066 O\n0.849608 0.544097 0.182934 O\n0.611194 0.828276 0.934977 O\n0.388806 0.171724 0.065023 O\n0.107200 0.823682 0.940153 O\n0.892800 0.176318 0.059847 O\n0.467919 0.728750 0.599120 O\n0.532081 0.271250 0.400880 O\n0.092093 0.725916 0.605216 O\n0.907907 0.274084 0.394784 O\n0.810559 0.613704 0.737816 O\n0.189441 0.386296 0.262184 O\n",
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{
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"created_at": "2022-09-04T14:45:34.504385Z",
"structure_string": "Al4 V4 O12\n1.0\n5.036054 0.000000 0.000000\n0.000000 5.052761 0.000000\n0.000000 0.000000 7.862989\nAl V O\n4 4 12\ndirect\n0.976681 0.495364 0.250000 Al\n0.476681 0.004636 0.750000 Al\n0.523319 0.995364 0.250000 Al\n0.023319 0.504636 0.750000 Al\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.650266 0.836155 0.919523 O\n0.150266 0.663845 0.080477 O\n0.849734 0.336155 0.580477 O\n0.349734 0.163845 0.419523 O\n0.349734 0.163845 0.080477 O\n0.849734 0.336155 0.919523 O\n0.150266 0.663845 0.419523 O\n0.650266 0.836155 0.580477 O\n0.139213 0.857327 0.750000 O\n0.639213 0.642673 0.250000 O\n0.360787 0.357327 0.750000 O\n0.860787 0.142673 0.250000 O\n",
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"formula_full": "Al4 V4 O12",
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{
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"formula_full": "Nd2 Ag2 H20 C40 N12 O16",
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"updated_at": "2021-11-28T01:37:09.589000Z",
"spacegroup": 15
},
{
"id": "mp-1519064",
"created_at": "2022-09-04T14:45:34.702830Z",
"structure_string": "Sr1 Ca1 Ni4 O12\n1.0\n5.397230 0.000000 0.000000\n0.000000 5.397230 0.000000\n0.000000 0.000000 7.614861\nSr Ca Ni O\n1 1 4 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.500000 0.750681 Ni\n0.000000 0.500000 0.249319 Ni\n0.500000 0.000000 0.750681 Ni\n0.500000 0.000000 0.249319 Ni\n0.255577 0.255577 0.757222 O\n0.255577 0.255577 0.242778 O\n0.744423 0.744423 0.757222 O\n0.744423 0.744423 0.242778 O\n0.744423 0.255577 0.757222 O\n0.744423 0.255577 0.242778 O\n0.255577 0.744423 0.242778 O\n0.255577 0.744423 0.757222 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
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"volume": 221.821599006391,
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"formula_full": "Sr1 Ca1 Ni4 O12",
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{
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"structure_string": "Dy12 Mn12 Sn24\n1.0\n9.046664 0.000000 0.000000\n0.000000 10.472864 0.000000\n0.000000 0.000000 11.437960\nDy Mn Sn\n12 12 24\ndirect\n0.243333 0.829058 0.452895 Dy\n0.243333 0.170942 0.547105 Dy\n0.756667 0.329058 0.047105 Dy\n0.756667 0.670942 0.952895 Dy\n0.756667 0.170942 0.547105 Dy\n0.756667 0.829058 0.452895 Dy\n0.243333 0.670942 0.952895 Dy\n0.243333 0.329058 0.047105 Dy\n0.000000 0.835111 0.179193 Dy\n0.000000 0.164889 0.820807 Dy\n0.000000 0.335111 0.320807 Dy\n0.000000 0.664889 0.679193 Dy\n0.246925 0.588366 0.253736 Mn\n0.246925 0.411634 0.746264 Mn\n0.753075 0.088366 0.246264 Mn\n0.753075 0.911634 0.753736 Mn\n0.753075 0.411634 0.746264 Mn\n0.753075 0.588366 0.253736 Mn\n0.246925 0.911634 0.753736 Mn\n0.246925 0.088366 0.246264 Mn\n0.242305 0.500000 0.500000 Mn\n0.757695 0.000000 0.000000 Mn\n0.757695 0.500000 0.500000 Mn\n0.242305 0.000000 0.000000 Mn\n0.338431 0.838103 0.181037 Sn\n0.338431 0.161897 0.818963 Sn\n0.661569 0.338103 0.318963 Sn\n0.661569 0.661897 0.681037 Sn\n0.661569 0.161897 0.818963 Sn\n0.661569 0.838103 0.181037 Sn\n0.338431 0.661897 0.681037 Sn\n0.338431 0.338103 0.318963 Sn\n0.500000 0.544516 0.125074 Sn\n0.500000 0.455484 0.874926 Sn\n0.500000 0.044516 0.374926 Sn\n0.500000 0.955484 0.625074 Sn\n0.000000 0.540626 0.122353 Sn\n0.000000 0.459374 0.877647 Sn\n0.000000 0.040626 0.377647 Sn\n0.000000 0.959374 0.622353 Sn\n0.500000 0.624938 0.405717 Sn\n0.500000 0.375062 0.594283 Sn\n0.500000 0.124938 0.094283 Sn\n0.500000 0.875062 0.905717 Sn\n0.000000 0.629134 0.398702 Sn\n0.000000 0.370866 0.601298 Sn\n0.000000 0.129134 0.101298 Sn\n0.000000 0.870866 0.898702 Sn\n",
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{
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"structure_string": "Mg2 Ag1 Hg1\n1.0\n-5.564453 5.931409 8.383128\n5.564453 -5.931409 8.383128\n5.564453 5.931409 -8.383128\nMg Ag Hg\n2 1 1\ndirect\n0.000000 0.240443 0.240443 Mg\n0.000000 0.759557 0.759557 Mg\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Hg\n",
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]
}