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{
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"results": [
{
"id": "mp-1370243",
"created_at": "2022-09-04T14:45:36.834744Z",
"structure_string": "Mg1 Ti4 Mn1 Zn1 Ni1 O12\n1.0\n5.121593 0.000000 0.000000\n-2.556574 4.928930 0.000000\n-0.001429 -2.655998 8.473112\nMg Ti Mn Zn Ni O\n1 4 1 1 1 12\ndirect\n0.532463 0.884519 0.179989 Mg\n0.714723 0.864263 0.570720 Ti\n0.219680 0.360066 0.073967 Ti\n0.783426 0.635616 0.931299 Ti\n0.282503 0.140793 0.424074 Ti\n0.462453 0.106045 0.819574 Mn\n0.039867 0.401682 0.677665 Zn\n0.972837 0.619889 0.324670 Ni\n0.508801 0.457549 0.281365 O\n0.994226 0.952191 0.780868 O\n0.036536 0.262132 0.472236 O\n0.540528 0.756946 0.981301 O\n0.064687 0.625702 0.114116 O\n0.562414 0.125650 0.606331 O\n0.993090 0.040477 0.218403 O\n0.492536 0.546549 0.717771 O\n0.463811 0.236134 0.027586 O\n0.959101 0.735582 0.523016 O\n0.433688 0.870013 0.386632 O\n0.942630 0.378200 0.888420 O\n",
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"density_atomic": 0.0935038159272141,
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"formula_full": "Mg1 Ti4 Mn1 Zn1 Ni1 O12",
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{
"id": "mp-10032",
"created_at": "2022-09-04T14:45:36.836918Z",
"structure_string": "Ge4 Os2\n1.0\n1.566278 4.551457 0.000000\n-1.566278 4.551457 0.000000\n0.000000 3.796089 6.779816\nGe Os\n4 2\ndirect\n0.143853 0.143853 0.467844 Ge\n0.856147 0.856147 0.532156 Ge\n0.399238 0.399238 0.888532 Ge\n0.600762 0.600762 0.111468 Ge\n0.845810 0.845810 0.200958 Os\n0.154190 0.154190 0.799042 Os\n",
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"formula_full": "Ge4 Os2",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:37:02.269000Z",
"spacegroup": 12
},
{
"id": "mp-18344",
"created_at": "2022-09-04T14:45:36.783089Z",
"structure_string": "Ta4 Tl8 S22\n1.0\n-8.210356 0.000000 0.000000\n0.818262 9.159845 0.000000\n-0.188607 -4.112402 -12.850408\nTa Tl S\n4 8 22\ndirect\n0.333592 0.887712 0.191678 Ta\n0.666408 0.112288 0.808322 Ta\n0.125965 0.641300 0.306558 Ta\n0.874035 0.358700 0.693442 Ta\n0.230924 0.577822 0.585112 Tl\n0.769076 0.422178 0.414888 Tl\n0.498392 0.739050 0.890889 Tl\n0.501608 0.260950 0.109111 Tl\n0.212481 0.034070 0.575349 Tl\n0.787519 0.965930 0.424651 Tl\n0.046371 0.240662 0.976100 Tl\n0.953629 0.759338 0.023900 Tl\n0.004057 0.288557 0.534388 S\n0.995943 0.711443 0.465612 S\n0.385211 0.811382 0.371889 S\n0.614789 0.188618 0.628111 S\n0.048301 0.364003 0.248971 S\n0.951699 0.635997 0.751029 S\n0.096993 0.506226 0.811683 S\n0.903007 0.493774 0.188317 S\n0.389590 0.578030 0.354198 S\n0.610410 0.421970 0.645802 S\n0.362650 0.129533 0.332125 S\n0.637350 0.870467 0.667875 S\n0.727013 0.043699 0.953867 S\n0.272987 0.956301 0.046133 S\n0.514810 0.685385 0.119925 S\n0.485190 0.314615 0.880075 S\n0.730610 0.395928 0.885147 S\n0.269390 0.604072 0.114853 S\n0.952826 0.135170 0.746639 S\n0.047174 0.864830 0.253361 S\n0.580552 0.068485 0.254604 S\n0.419448 0.931515 0.745396 S\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"Tl",
"S"
],
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"density": 5.265160768504962,
"density_atomic": 0.035181300313954174,
"volume": 966.4224942394859,
"volume_molar": 17.117447923354334,
"formula_full": "Ta4 Tl8 S22",
"formula_reduced": "Ta2Tl4S11",
"formula_anonymous": "A2B4C11",
"energy": -187.8034891,
"energy_per_atom": -5.523632032352942,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:11.306000Z",
"spacegroup": 2
},
{
"id": "mp-1042974",
"created_at": "2022-09-04T14:45:37.285506Z",
"structure_string": "V4 Zn4 As8 O28\n1.0\n8.168451 0.000000 0.000000\n0.000000 7.849502 0.000000\n0.000000 5.736988 9.468931\nV Zn As O\n4 4 8 28\ndirect\n0.943285 0.189913 0.705218 V\n0.443285 0.810087 0.794782 V\n0.056715 0.810087 0.294782 V\n0.556715 0.189913 0.205218 V\n0.067375 0.738127 0.880201 Zn\n0.567375 0.261873 0.619799 Zn\n0.932625 0.261873 0.119799 Zn\n0.432625 0.738127 0.380201 Zn\n0.785972 0.548098 0.762614 As\n0.285972 0.451902 0.737386 As\n0.214028 0.451902 0.237386 As\n0.714028 0.548098 0.262614 As\n0.710786 0.970587 0.963240 As\n0.210786 0.029413 0.536760 As\n0.289214 0.029413 0.036760 As\n0.789214 0.970587 0.463240 As\n0.698733 0.237989 0.078951 O\n0.198733 0.762011 0.421049 O\n0.301267 0.762011 0.921049 O\n0.801267 0.237989 0.578951 O\n0.604760 0.643256 0.780872 O\n0.104760 0.356744 0.719128 O\n0.395240 0.356744 0.219128 O\n0.895240 0.643256 0.280872 O\n0.927339 0.531201 0.883468 O\n0.427339 0.468799 0.616532 O\n0.072661 0.468799 0.116532 O\n0.572661 0.531201 0.383468 O\n0.845369 0.697979 0.585646 O\n0.345369 0.302021 0.914354 O\n0.154631 0.302021 0.414354 O\n0.654631 0.697979 0.085646 O\n0.918438 0.990581 0.324355 O\n0.418438 0.009419 0.175645 O\n0.081562 0.009419 0.675645 O\n0.581562 0.990581 0.824355 O\n0.734235 0.320382 0.277999 O\n0.234235 0.679618 0.222001 O\n0.265765 0.679618 0.722001 O\n0.765765 0.320382 0.777999 O\n0.595143 0.946977 0.384206 O\n0.095143 0.053023 0.115794 O\n0.404857 0.053023 0.615794 O\n0.904857 0.946977 0.884206 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"V",
"Zn",
"As",
"O"
],
"chemical_system": "As-O-V-Zn",
"density": 4.137478892978776,
"density_atomic": 0.07247194415239856,
"volume": 607.1314977762157,
"volume_molar": 8.309616680540904,
"formula_full": "V4 Zn4 As8 O28",
"formula_reduced": "VZnAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -299.01887027,
"energy_per_atom": -6.795883415227272,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:02.864000Z",
"spacegroup": 14
},
{
"id": "mp-1031806",
"created_at": "2022-09-04T14:45:37.314817Z",
"structure_string": "Sr1 Mg6 Ni1 O8\n1.0\n8.679438 0.000000 0.000000\n0.000000 4.490249 0.000000\n0.000000 0.000000 4.490249\nSr Mg Ni O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.238317 0.000000 0.500000 Mg\n0.761683 0.000000 0.500000 Mg\n0.238317 0.500000 0.000000 Mg\n0.761683 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.227067 0.000000 0.000000 O\n0.772933 0.000000 0.000000 O\n0.248306 0.500000 0.500000 O\n0.751694 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Sr",
"density": 3.986660255901352,
"density_atomic": 0.09142974906521723,
"volume": 174.99774595889062,
"volume_molar": 6.586631617794754,
"formula_full": "Sr1 Mg6 Ni1 O8",
"formula_reduced": "SrMg6NiO8",
"formula_anonymous": "ABC6D8",
"energy": -98.78381356,
"energy_per_atom": -6.1739883475,
"energy_above_hull": null,
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"energy_uncorrected": -90.74681356,
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"updated_at": "2021-11-28T01:37:03.680000Z",
"spacegroup": 123
},
{
"id": "mp-729543",
"created_at": "2022-09-04T14:45:37.368370Z",
"structure_string": "Zr2 Mn2 H20 O10 F12\n1.0\n0.000000 0.000000 -7.639768\n7.899968 -0.094118 -3.819884\n3.053016 -7.529180 -3.819884\nZr Mn H O F\n2 2 20 10 12\ndirect\n0.745554 0.500000 0.500000 Zr\n0.244964 0.500000 0.500000 Zr\n0.765322 0.184192 0.274833 Mn\n0.224347 0.815808 0.725167 Mn\n0.172643 0.622479 0.095926 H\n0.891049 0.377521 0.904074 H\n0.260432 0.470520 0.011655 H\n0.742607 0.529480 0.988345 H\n0.187448 0.172485 0.439242 H\n0.799175 0.827515 0.560758 H\n0.800464 0.881712 0.885325 H\n0.567501 0.118288 0.114675 H\n0.709053 0.918203 0.220177 H\n0.847433 0.081797 0.779823 H\n0.137606 0.913848 0.224148 H\n0.275602 0.086152 0.775852 H\n0.580752 0.711387 0.130240 H\n0.422379 0.288613 0.869760 H\n0.806824 0.964500 0.622507 H\n0.393831 0.035500 0.377493 H\n0.507256 0.813623 0.954107 H\n0.274987 0.186377 0.045893 H\n0.487659 0.969746 0.690445 H\n0.147850 0.030254 0.309555 H\n0.895188 0.953174 0.785241 O\n0.633604 0.046826 0.214759 O\n0.356136 0.958456 0.782259 O\n0.096850 0.041544 0.217741 O\n0.739138 0.956304 0.554193 O\n0.249636 0.043696 0.445807 O\n0.204448 0.604069 0.987384 O\n0.795902 0.395931 0.012616 O\n0.629053 0.750716 0.998569 O\n0.378338 0.249284 0.001431 O\n0.795977 0.292296 0.736889 F\n0.825162 0.707704 0.263111 F\n0.155506 0.299980 0.744252 F\n0.199738 0.700021 0.255748 F\n0.503984 0.623279 0.356974 F\n0.484237 0.376721 0.643026 F\n0.085630 0.387964 0.432614 F\n0.906209 0.612036 0.567386 F\n0.459925 0.317271 0.384041 F\n0.161237 0.682729 0.615959 F\n0.829264 0.316765 0.383973 F\n0.530002 0.683235 0.616027 F\n",
"nsites": 46,
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"elements": [
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"Mn",
"H",
"O",
"F"
],
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"density": 2.5720592403022677,
"density_atomic": 0.10172033223604562,
"volume": 452.2203082590743,
"volume_molar": 5.9202920671016,
"formula_full": "Zr2 Mn2 H20 O10 F12",
"formula_reduced": "ZrMnH10O5F6",
"formula_anonymous": "ABC5D6E10",
"energy": -272.13343797,
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"updated_at": "2021-11-28T01:37:03.132000Z",
"spacegroup": 5
},
{
"id": "mp-1235399",
"created_at": "2022-09-04T14:45:37.369425Z",
"structure_string": "Li1 Ti3 O4\n1.0\n4.723097 -1.696448 -2.267547\n0.154783 6.320872 -0.099493\n-3.295884 -3.129152 4.544759\nLi Ti O\n1 3 4\ndirect\n0.211248 0.000088 0.853737 Li\n0.071410 0.500185 0.535719 Ti\n0.950672 0.999553 0.020608 Ti\n0.947778 0.999615 0.426911 Ti\n0.496239 0.999907 0.206431 O\n0.539742 0.499509 0.769164 O\n0.500362 0.000207 0.791069 O\n0.518819 0.500102 0.259805 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 4.016133722293751,
"density_atomic": 0.09018651137596524,
"volume": 88.7050610778144,
"volume_molar": 6.677429549187446,
"formula_full": "Li1 Ti3 O4",
"formula_reduced": "LiTi3O4",
"formula_anonymous": "AB3C4",
"energy": -64.29183369,
"energy_per_atom": -8.03647921125,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:16.295000Z",
"spacegroup": 38
},
{
"id": "mp-1174603",
"created_at": "2022-09-04T14:45:37.370425Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.102007 0.000000 0.000000\n1.611902 7.499673 0.000000\n2.370074 3.291482 6.551646\nLi Mn Co O\n8 2 4 14\ndirect\n0.496445 0.783793 0.148660 Li\n0.498165 0.650903 0.562954 Li\n0.503947 0.361205 0.423124 Li\n0.497714 0.214613 0.856015 Li\n0.504564 0.925504 0.712578 Li\n0.500270 0.500665 0.002089 Li\n0.502410 0.062217 0.295243 Li\n0.003481 0.856863 0.426802 Li\n0.993383 0.999413 0.005089 Mn\n0.997748 0.281685 0.147456 Mn\n0.995388 0.716768 0.847554 Co\n0.008323 0.577518 0.294406 Co\n0.999197 0.431729 0.712804 Co\n0.005323 0.133985 0.567031 Co\n0.769211 0.967373 0.856253 O\n0.769328 0.828277 0.262327 O\n0.782388 0.524519 0.142401 O\n0.779098 0.390029 0.575214 O\n0.769681 0.125843 0.411046 O\n0.770403 0.662550 0.724834 O\n0.770133 0.234500 0.013584 O\n0.244204 0.599728 0.422276 O\n0.217334 0.455064 0.868771 O\n0.209993 0.181569 0.732421 O\n0.219972 0.049078 0.132860 O\n0.223430 0.764936 0.996981 O\n0.230879 0.318502 0.278203 O\n0.237588 0.901171 0.581027 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.140803048410148,
"density_atomic": 0.11169255611030716,
"volume": 250.6881476716076,
"volume_molar": 5.391711829078883,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.24568355,
"energy_per_atom": -6.544488698214286,
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"energy_uncorrected": -163.73968355,
"band_gap": 0.9840999999999998,
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"updated_at": "2021-11-28T01:37:07.855000Z",
"spacegroup": 1
},
{
"id": "mp-1197646",
"created_at": "2022-09-04T14:45:37.371763Z",
"structure_string": "Ba24 Te40 Br8 O100\n1.0\n11.674292 0.000000 0.000000\n0.000000 15.780302 9.410757\n-0.000000 -15.780302 9.410757\nBa Te Br O\n24 40 8 100\ndirect\n0.500000 0.518366 0.518366 Ba\n-0.000000 0.018366 0.018366 Ba\n0.500000 0.009617 0.009617 Ba\n-0.000000 0.509617 0.509617 Ba\n0.744688 0.732195 0.226031 Ba\n0.255312 0.226031 0.732195 Ba\n0.755312 0.232195 0.726031 Ba\n0.244688 0.726031 0.232195 Ba\n0.759912 0.473648 0.686889 Ba\n0.240088 0.686889 0.473648 Ba\n0.740088 0.973648 0.186889 Ba\n0.259912 0.186889 0.973648 Ba\n0.751281 0.183587 0.962756 Ba\n0.248719 0.962756 0.183587 Ba\n0.748719 0.683587 0.462756 Ba\n0.251281 0.462756 0.683587 Ba\n0.500819 0.779735 0.057835 Ba\n0.499181 0.057835 0.779735 Ba\n0.999181 0.279735 0.557835 Ba\n0.000819 0.557835 0.279735 Ba\n0.995967 0.776288 0.063152 Ba\n0.004033 0.063152 0.776288 Ba\n0.504033 0.276288 0.563152 Ba\n0.495967 0.563152 0.276288 Ba\n0.511198 0.300075 0.128390 Te\n0.488802 0.128390 0.300075 Te\n0.988802 0.800075 0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 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0.389575 O\n0.873632 0.895458 0.041915 O\n0.126368 0.041915 0.895458 O\n0.626368 0.395458 0.541915 O\n0.373632 0.541915 0.395458 O\n0.630181 0.537472 0.384726 O\n0.369819 0.384726 0.537472 O\n0.869819 0.037472 0.884726 O\n0.130181 0.884726 0.037472 O\n0.870818 0.534613 0.391812 O\n0.129182 0.391812 0.534613 O\n0.629182 0.034613 0.891812 O\n0.370818 0.891812 0.034613 O\n0.504265 0.299259 0.800037 O\n0.495735 0.800037 0.299259 O\n0.995735 0.799259 0.300037 O\n0.004265 0.300037 0.799259 O\n0.741355 0.451912 0.450632 O\n0.258645 0.450632 0.451912 O\n0.758645 0.951912 0.950632 O\n0.241355 0.950632 0.951912 O\n0.518636 0.239175 0.011141 O\n0.481364 0.011141 0.239175 O\n0.981364 0.739175 0.511141 O\n0.018636 0.511141 0.739175 O\n0.963404 0.258860 0.017058 O\n0.036596 0.017058 0.258860 O\n0.536596 0.758860 0.517058 O\n0.463404 0.517058 0.758860 O\n0.767928 0.739717 0.003451 O\n0.232072 0.003451 0.739717 O\n0.732072 0.239717 0.503451 O\n0.267928 0.503451 0.239717 O\n0.777653 0.491062 0.236539 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{
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"structure_string": "Cu6 Mo4 O18\n1.0\n7.429849 0.019791 0.089557\n3.095510 6.468592 3.058323\n0.049343 0.063474 8.081257\nCu Mo O\n6 4 18\ndirect\n0.128247 0.293161 0.911272 Cu\n0.871753 0.706839 0.088728 Cu\n0.080762 0.647649 0.472598 Cu\n0.919238 0.352351 0.527402 Cu\n0.707893 0.610311 0.735578 Cu\n0.292107 0.389689 0.264422 Cu\n0.205815 0.783182 0.814864 Mo\n0.794185 0.216818 0.185136 Mo\n0.565360 0.166070 0.709047 Mo\n0.434640 0.833930 0.290953 Mo\n0.969388 0.490186 0.665333 O\n0.030612 0.509814 0.334667 O\n0.134550 0.610093 0.018512 O\n0.865450 0.389907 0.981488 O\n0.112236 0.038894 0.796720 O\n0.887764 0.961106 0.203280 O\n0.117468 0.789793 0.607379 O\n0.882532 0.210207 0.392621 O\n0.436177 0.196988 0.506904 O\n0.563823 0.803012 0.493096 O\n0.383449 0.251594 0.841382 O\n0.616551 0.748406 0.158618 O\n0.691626 0.331074 0.655583 O\n0.308374 0.668926 0.344417 O\n0.469805 0.686372 0.840196 O\n0.530195 0.313628 0.159804 O\n0.746809 0.896439 0.832250 O\n0.253191 0.103561 0.167750 O\n",
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{
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{
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"structure_string": "Al4 Cd2 Cl16\n1.0\n7.107631 0.000000 0.000000\n0.000000 7.191469 0.000000\n0.000000 0.539494 13.219186\nAl Cd Cl\n4 2 16\ndirect\n0.924674 0.436790 0.541256 Al\n0.435126 0.853719 0.241499 Al\n0.564874 0.853719 0.741499 Al\n0.075326 0.436790 0.041256 Al\n0.743284 0.996876 0.503937 Cd\n0.256716 0.996876 0.003937 Cd\n0.926327 0.464303 0.176659 Cl\n0.073673 0.464303 0.676659 Cl\n0.633298 0.344823 0.558507 Cl\n0.366702 0.344823 0.058507 Cl\n0.928915 0.695692 0.446534 Cl\n0.071085 0.695692 0.946534 Cl\n0.437970 0.848141 0.589585 Cl\n0.562030 0.848141 0.089585 Cl\n0.041195 0.210731 0.453035 Cl\n0.958805 0.210731 0.953035 Cl\n0.151177 0.949932 0.202770 Cl\n0.848823 0.949932 0.702770 Cl\n0.438240 0.597441 0.322726 Cl\n0.561760 0.597441 0.822726 Cl\n0.583037 0.070152 0.322493 Cl\n0.416963 0.070152 0.822493 Cl\n",
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}