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{
"id": "mp-1190679",
"created_at": "2022-09-04T14:46:59.130315Z",
"structure_string": "Pr2 Si4 Ni18\n1.0\n-4.917938 4.917938 3.104959\n4.917938 -4.917938 3.104959\n4.917938 4.917938 -3.104959\nPr Si Ni\n2 4 18\ndirect\n0.500000 0.500000 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.625000 0.875000 0.750000 Si\n0.125000 0.375000 0.250000 Si\n0.125000 0.875000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.750000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.688949 0.017472 0.079075 Ni\n0.688949 0.609874 0.671477 Ni\n0.267472 0.438949 0.579075 Ni\n0.267472 0.688397 0.828523 Ni\n0.938397 0.017472 0.328523 Ni\n0.938397 0.609874 0.920925 Ni\n0.859874 0.438949 0.171477 Ni\n0.859874 0.688397 0.420925 Ni\n0.561051 0.732528 0.420925 Ni\n0.561051 0.140126 0.828523 Ni\n0.982528 0.311051 0.920925 Ni\n0.982528 0.061603 0.671477 Ni\n0.311603 0.732528 0.171477 Ni\n0.311603 0.140126 0.579075 Ni\n0.390126 0.311051 0.328523 Ni\n0.390126 0.061603 0.079075 Ni\n",
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{
"id": "mp-1194671",
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"structure_string": "Li8 Se4 O28\n1.0\n-6.712374 0.000000 0.000000\n0.000000 0.000000 -6.666005\n0.000000 -12.390677 0.000000\nLi Se O\n8 4 28\ndirect\n0.008871 0.168972 0.889236 Li\n0.491129 0.168972 0.110764 Li\n0.008871 0.331028 0.610764 Li\n0.491129 0.331028 0.389236 Li\n0.991129 0.831028 0.110764 Li\n0.508871 0.831028 0.889236 Li\n0.991129 0.668972 0.389236 Li\n0.508871 0.668972 0.610764 Li\n0.791390 0.250000 0.250000 Se\n0.708610 0.250000 0.750000 Se\n0.208610 0.750000 0.750000 Se\n0.291390 0.750000 0.250000 Se\n0.264617 0.964337 0.096877 O\n0.235383 0.964337 0.903123 O\n0.264617 0.535663 0.403123 O\n0.235383 0.535663 0.596877 O\n0.735383 0.035663 0.903123 O\n0.764617 0.035663 0.096877 O\n0.735383 0.464337 0.596877 O\n0.764617 0.464337 0.403123 O\n0.157633 0.366975 0.998081 O\n0.342367 0.366975 0.001919 O\n0.157633 0.133025 0.501919 O\n0.342367 0.133025 0.498081 O\n0.842367 0.633025 0.001919 O\n0.657633 0.633025 0.998081 O\n0.842367 0.866975 0.498081 O\n0.657633 0.866975 0.501919 O\n0.250000 0.837798 0.000000 O\n0.250000 0.662202 0.500000 O\n0.750000 0.162202 0.000000 O\n0.750000 0.337798 0.500000 O\n0.634695 0.412078 0.191254 O\n0.865305 0.412078 0.808746 O\n0.634695 0.087922 0.308746 O\n0.865305 0.087922 0.691254 O\n0.365305 0.587922 0.808746 O\n0.134695 0.587922 0.191254 O\n0.365305 0.912078 0.691254 O\n0.134695 0.912078 0.308746 O\n",
"nsites": 40,
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"elements": [
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"volume": 554.4173561968526,
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"formula_full": "Li8 Se4 O28",
"formula_reduced": "Li2SeO7",
"formula_anonymous": "AB2C7",
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},
{
"id": "mp-27749",
"created_at": "2022-09-04T14:46:59.134712Z",
"structure_string": "K4 Sb8 S14\n1.0\n4.040633 5.251053 0.000000\n-4.040633 5.251053 0.000000\n0.000000 1.281526 17.766688\nK Sb S\n4 8 14\ndirect\n0.214521 0.448799 0.204619 K\n0.551201 0.785479 0.295381 K\n0.785479 0.551201 0.795381 K\n0.448799 0.214521 0.704619 K\n0.636785 0.693871 0.033317 Sb\n0.693871 0.636785 0.533317 Sb\n0.363215 0.306129 0.966683 Sb\n0.306129 0.363215 0.466683 Sb\n0.118904 0.860564 0.618920 Sb\n0.139436 0.881096 0.881080 Sb\n0.881096 0.139436 0.381080 Sb\n0.860564 0.118904 0.118920 Sb\n0.512330 0.264662 0.343866 S\n0.523748 0.025205 0.127370 S\n0.487670 0.735338 0.656134 S\n0.264662 0.512330 0.843866 S\n0.998214 0.001786 0.750000 S\n0.001786 0.998214 0.250000 S\n0.025205 0.523748 0.627370 S\n0.476252 0.974795 0.872630 S\n0.974795 0.476252 0.372630 S\n0.318843 0.729358 0.460993 S\n0.729358 0.318843 0.960993 S\n0.681157 0.270642 0.539007 S\n0.735338 0.487670 0.156134 S\n0.270642 0.681157 0.039007 S\n",
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"volume": 753.9321781820372,
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"formula_full": "K4 Sb8 S14",
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"spacegroup": 15
},
{
"id": "mp-1223872",
"created_at": "2022-09-04T14:46:59.136603Z",
"structure_string": "Ho1 Co4 Ni1\n1.0\n2.453104 -4.248901 0.000000\n2.453104 4.248901 0.000000\n0.000000 0.000000 3.940133\nHo Co Ni\n1 4 1\ndirect\n0.333333 0.666667 0.000000 Ho\n0.000000 0.000000 0.000000 Co\n0.336390 0.168195 0.500000 Co\n0.831805 0.168195 0.500000 Co\n0.831805 0.663610 0.500000 Co\n0.666667 0.333333 0.000000 Ni\n",
"nsites": 6,
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"density": 9.286787613124723,
"density_atomic": 0.07304959294202448,
"volume": 82.13598130193382,
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"formula_full": "Ho1 Co4 Ni1",
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"spacegroup": 187
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{
"id": "mp-1178696",
"created_at": "2022-09-04T14:46:59.138907Z",
"structure_string": "Zn12 P8 O48\n1.0\n4.954238 0.000000 0.000000\n0.000000 10.976061 0.000000\n0.000000 0.000000 17.541479\nZn P O\n12 8 48\ndirect\n0.330143 0.646803 0.992630 Zn\n0.169857 0.146803 0.507370 Zn\n0.669857 0.353197 0.492630 Zn\n0.830143 0.853197 0.007370 Zn\n0.669857 0.353197 0.007370 Zn\n0.830143 0.853197 0.492630 Zn\n0.330143 0.646803 0.507370 Zn\n0.169857 0.146803 0.992630 Zn\n0.483178 0.668181 0.250000 Zn\n0.016822 0.168181 0.250000 Zn\n0.516822 0.331819 0.750000 Zn\n0.983178 0.831819 0.750000 Zn\n0.834362 0.598669 0.094241 P\n0.665638 0.098669 0.405759 P\n0.165638 0.401331 0.594241 P\n0.334362 0.901331 0.905759 P\n0.165638 0.401331 0.905759 P\n0.334362 0.901331 0.594241 P\n0.834362 0.598669 0.405759 P\n0.665638 0.098669 0.094241 P\n0.751778 0.658554 0.170750 O\n0.748222 0.158554 0.329250 O\n0.248222 0.341446 0.670750 O\n0.251778 0.841446 0.829250 O\n0.248222 0.341446 0.829250 O\n0.251778 0.841446 0.670750 O\n0.751778 0.658554 0.329250 O\n0.748222 0.158554 0.170750 O\n0.143812 0.607034 0.087697 O\n0.356188 0.107034 0.412303 O\n0.856188 0.392966 0.587697 O\n0.643812 0.892966 0.912303 O\n0.856188 0.392966 0.912303 O\n0.643812 0.892966 0.587697 O\n0.143812 0.607034 0.412303 O\n0.356188 0.107034 0.087697 O\n0.708164 0.679887 0.027869 O\n0.791836 0.179887 0.472131 O\n0.291836 0.320113 0.527869 O\n0.208164 0.820113 0.972131 O\n0.291836 0.320113 0.972131 O\n0.208164 0.820113 0.527869 O\n0.708164 0.679887 0.472131 O\n0.791836 0.179887 0.027869 O\n0.775355 0.968724 0.088077 O\n0.724645 0.468724 0.411923 O\n0.224645 0.031276 0.588077 O\n0.275355 0.531276 0.911923 O\n0.224645 0.031276 0.911923 O\n0.275355 0.531276 0.588077 O\n0.775355 0.968724 0.411923 O\n0.724645 0.468724 0.088077 O\n0.124804 0.870504 0.250000 O\n0.375196 0.370504 0.250000 O\n0.875196 0.129496 0.750000 O\n0.624804 0.629496 0.750000 O\n0.134398 0.589721 0.250000 O\n0.365602 0.089721 0.250000 O\n0.865602 0.410279 0.750000 O\n0.634398 0.910279 0.750000 O\n0.232662 0.830244 0.187926 O\n0.267338 0.330244 0.312074 O\n0.767338 0.169756 0.687926 O\n0.732662 0.669756 0.812074 O\n0.767338 0.169756 0.812074 O\n0.732662 0.669756 0.687926 O\n0.232662 0.830244 0.312074 O\n0.267338 0.330244 0.187926 O\n",
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"formula_full": "Zn12 P8 O48",
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{
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"structure_string": "Se4 F16\n1.0\n5.389344 0.000000 0.000000\n0.000000 5.778881 0.000000\n0.000000 0.000000 11.066188\nSe F\n4 16\ndirect\n0.340445 0.901319 0.123472 Se\n0.840445 0.598681 0.876528 Se\n0.659555 0.401319 0.376528 Se\n0.159555 0.098681 0.623472 Se\n0.160957 0.664381 0.047739 F\n0.660957 0.835619 0.952261 F\n0.839043 0.164381 0.452261 F\n0.339043 0.335619 0.547739 F\n0.278710 0.910038 0.515983 F\n0.778710 0.589962 0.484017 F\n0.721290 0.410038 0.984017 F\n0.221290 0.089962 0.015983 F\n0.407137 0.068470 0.722821 F\n0.907137 0.431530 0.277179 F\n0.592863 0.568470 0.777179 F\n0.092863 0.931530 0.222821 F\n0.013983 0.841171 0.697565 F\n0.513983 0.658829 0.302435 F\n0.986017 0.341171 0.802435 F\n0.486017 0.158829 0.197565 F\n",
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{
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"structure_string": "Ba6 Pr2 Mg1 Ru4 O18\n1.0\n6.030100 0.000000 0.000000\n-3.015049 5.222219 0.000000\n0.000000 0.000000 15.520894\nBa Pr Mg Ru O\n6 2 1 4 18\ndirect\n0.333333 0.666667 0.615292 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.452291 Ba\n0.666667 0.333333 0.047709 Ba\n0.333333 0.666667 0.884708 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.501881 Pr\n0.000000 0.000000 0.998119 Pr\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.340500 Ru\n0.666667 0.333333 0.830977 Ru\n0.666667 0.333333 0.669023 Ru\n0.333333 0.666667 0.159500 Ru\n0.177857 0.822143 0.090604 O\n0.177857 0.355715 0.090604 O\n0.644285 0.822143 0.090604 O\n0.357378 0.178688 0.592097 O\n0.821312 0.642622 0.907903 O\n0.821312 0.178688 0.592097 O\n0.821312 0.642622 0.592097 O\n0.177857 0.822143 0.409396 O\n0.644285 0.822143 0.409396 O\n0.357378 0.178688 0.907903 O\n0.821312 0.178688 0.907903 O\n0.177857 0.355715 0.409396 O\n0.487179 0.974357 0.250000 O\n0.510487 0.489513 0.750000 O\n0.979026 0.489513 0.750000 O\n0.025643 0.512821 0.250000 O\n0.487179 0.512821 0.250000 O\n0.510487 0.020974 0.750000 O\n",
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{
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"structure_string": "K1 Ca1 Sm1 Fe1 O6\n1.0\n0.000000 -4.118387 -4.118387\n4.118387 0.000000 -4.118387\n4.118387 -4.118387 0.000000\nK Ca Sm Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Fe\n0.773907 0.226093 0.226093 O\n0.226093 0.773907 0.773907 O\n0.773907 0.226093 0.773907 O\n0.226093 0.773907 0.226093 O\n0.773907 0.773907 0.226093 O\n0.226093 0.226093 0.773907 O\n",
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{
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