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{
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{
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{
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"structure_string": "Fe10 O14 F6\n1.0\n3.337586 3.255688 0.000000\n-3.337586 3.255688 0.000000\n0.000000 0.010249 15.263083\nFe O F\n10 14 6\ndirect\n0.036843 0.014442 0.905302 Fe\n0.985558 0.963157 0.094698 Fe\n0.020215 0.985497 0.299703 Fe\n0.017377 0.982623 0.500000 Fe\n0.014503 0.979785 0.700297 Fe\n0.509048 0.490952 0.000000 Fe\n0.486465 0.513903 0.401406 Fe\n0.486608 0.527768 0.206904 Fe\n0.486097 0.513535 0.598594 Fe\n0.472232 0.513392 0.793096 Fe\n0.208083 0.791917 0.000000 O\n0.180104 0.804007 0.198393 O\n0.194203 0.812236 0.400361 O\n0.187764 0.805797 0.599639 O\n0.195993 0.819896 0.801607 O\n0.679517 0.673836 0.099837 O\n0.696589 0.699755 0.304764 O\n0.693496 0.691415 0.500209 O\n0.692056 0.696047 0.696854 O\n0.326164 0.320483 0.900163 O\n0.303953 0.307944 0.303146 O\n0.308585 0.306504 0.499791 O\n0.300245 0.303411 0.695236 O\n0.806872 0.193128 0.000000 O\n0.707703 0.705886 0.895690 F\n0.294114 0.292297 0.104310 F\n0.805906 0.197370 0.400884 F\n0.793939 0.192862 0.200450 F\n0.807138 0.206061 0.799550 F\n0.802630 0.194094 0.599116 F\n",
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{
"id": "mp-1214260",
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"structure_string": "Ca4 Mg2 Al4 Si6 O28\n1.0\n2.984724 9.924563 0.000000\n-2.984724 9.924563 0.000000\n0.000000 1.099444 8.774064\nCa Mg Al Si O\n4 2 4 6 28\ndirect\n0.654045 0.654045 0.319753 Ca\n0.345955 0.345955 0.680247 Ca\n0.842503 0.842503 0.252699 Ca\n0.157497 0.157497 0.747301 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.739909 0.252381 0.244454 Al\n0.260091 0.747619 0.755546 Al\n0.747619 0.260091 0.755546 Al\n0.252381 0.739909 0.244454 Al\n0.402945 0.402945 0.031236 Si\n0.597055 0.597055 0.968764 Si\n0.912605 0.912605 0.553409 Si\n0.087395 0.087395 0.446591 Si\n0.755369 0.755369 0.657540 Si\n0.244631 0.244631 0.342460 Si\n0.634877 0.202623 0.141179 O\n0.365123 0.797377 0.858821 O\n0.797377 0.365123 0.858821 O\n0.202623 0.634877 0.141179 O\n0.672503 0.672503 0.024112 O\n0.327497 0.327497 0.975888 O\n0.971690 0.971690 0.868118 O\n0.028310 0.028310 0.131882 O\n0.693571 0.693571 0.553655 O\n0.306429 0.306429 0.446345 O\n0.479787 0.010836 0.245028 O\n0.520213 0.989164 0.754972 O\n0.989164 0.520213 0.754972 O\n0.010836 0.479787 0.245028 O\n0.458041 0.458041 0.362292 O\n0.541959 0.541959 0.637708 O\n0.293731 0.844866 0.355859 O\n0.706269 0.155134 0.644141 O\n0.155134 0.706269 0.644141 O\n0.844866 0.293731 0.355859 O\n0.946181 0.946181 0.372076 O\n0.053819 0.053819 0.627924 O\n0.829592 0.829592 0.538157 O\n0.170408 0.170408 0.461843 O\n0.543247 0.543247 0.127181 O\n0.456753 0.456753 0.872819 O\n0.814236 0.814236 0.014778 O\n0.185764 0.185764 0.985222 O\n",
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"formula_full": "Ca4 Mg2 Al4 Si6 O28",
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{
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"structure_string": "Ba1 Ce2 Eu1 O6\n1.0\n4.448923 0.000000 -0.000000\n-0.000000 4.448923 0.000000\n-0.000000 -0.000000 8.888159\nBa Ce Eu O\n1 2 1 6\ndirect\n0.500000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.747550 Ce\n0.000000 0.000000 0.252450 Ce\n0.500000 0.500000 0.500000 Eu\n0.500000 0.000000 0.745295 O\n0.500000 -0.000000 0.254705 O\n0.000000 -0.000000 0.500000 O\n0.000000 -0.000000 -0.000000 O\n-0.000000 0.500000 0.745295 O\n0.000000 0.500000 0.254705 O\n",
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"formula_full": "Ba1 Ce2 Eu1 O6",
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{
"id": "mp-961675",
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"structure_string": "Sc1 Ni1 P1\n1.0\n0.000000 2.837036 2.837036\n2.837036 0.000000 2.837036\n2.837036 2.837036 0.000000\nSc Ni P\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 P\n",
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{
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"structure_string": "Ba8 Pr4 Se4 O24\n1.0\n8.599938 -0.000000 0.000000\n0.000000 8.599938 0.000000\n-0.000000 0.000000 8.599938\nBa Pr Se O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.250000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.250000 0.250000 Se\n0.250000 0.750000 0.750000 Se\n0.750000 0.250000 0.750000 Se\n0.750000 0.750000 0.250000 Se\n0.240023 0.260433 0.478998 O\n0.240023 0.739567 0.521002 O\n0.759977 0.260433 0.521002 O\n0.759977 0.739567 0.478998 O\n0.260433 0.478998 0.240023 O\n0.739567 0.521002 0.240023 O\n0.260433 0.521002 0.759977 O\n0.739567 0.478998 0.759977 O\n0.478998 0.240023 0.260433 O\n0.521002 0.240023 0.739567 O\n0.521002 0.759977 0.260433 O\n0.478998 0.759977 0.739567 O\n0.259977 0.239567 0.021002 O\n0.259977 0.760433 0.978998 O\n0.740023 0.239567 0.978998 O\n0.740023 0.760433 0.021002 O\n0.239567 0.021002 0.259977 O\n0.760433 0.978998 0.259977 O\n0.239567 0.978998 0.740023 O\n0.760433 0.021002 0.740023 O\n0.021002 0.259977 0.239567 O\n0.978998 0.259977 0.760433 O\n0.978998 0.740023 0.239567 O\n0.021002 0.740023 0.760433 O\n",
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{
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"structure_string": "Ce8 S6 N2 Cl6\n1.0\n4.655326 -8.063261 0.000000\n4.655326 8.063261 0.000000\n0.000000 0.000000 6.923324\nCe S N Cl\n8 6 2 6\ndirect\n0.666667 0.333333 0.207667 Ce\n0.333333 0.666667 0.707667 Ce\n0.798001 0.201999 0.750347 Ce\n0.403999 0.201999 0.750347 Ce\n0.798001 0.596001 0.750347 Ce\n0.201999 0.798001 0.250347 Ce\n0.596001 0.798001 0.250347 Ce\n0.201999 0.403999 0.250347 Ce\n0.531206 0.468794 0.469569 S\n0.937588 0.468794 0.469569 S\n0.531206 0.062412 0.469569 S\n0.468794 0.531206 0.969569 S\n0.062412 0.531206 0.969569 S\n0.468794 0.937588 0.969569 S\n0.666667 0.333333 0.862854 N\n0.333333 0.666667 0.362854 N\n0.869623 0.130377 0.140842 Cl\n0.260754 0.130377 0.140842 Cl\n0.869623 0.739246 0.140842 Cl\n0.130377 0.869623 0.640842 Cl\n0.739246 0.869623 0.640842 Cl\n0.130377 0.260754 0.640842 Cl\n",
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{
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"created_at": "2022-09-04T14:48:05.027970Z",
"structure_string": "Hg12 Te8 I4 Br4\n1.0\n4.947387 9.509662 0.000000\n-4.947387 9.509662 0.000000\n0.000000 0.004271 10.807824\nHg Te I Br\n12 8 4 4\ndirect\n0.585465 0.163553 0.206945 Hg\n0.702380 0.297620 0.500000 Hg\n0.983323 0.525718 0.501142 Hg\n0.971854 0.987669 0.776721 Hg\n0.012331 0.028146 0.223279 Hg\n0.241465 0.758535 0.500000 Hg\n0.407174 0.841214 0.802124 Hg\n0.836447 0.414535 0.793055 Hg\n0.725288 0.732783 0.208615 Hg\n0.474282 0.016677 0.498858 Hg\n0.158786 0.592826 0.197876 Hg\n0.267217 0.274712 0.791385 Hg\n0.002381 0.465513 0.252474 Te\n0.454732 0.009008 0.245834 Te\n0.699509 0.266386 0.752044 Te\n0.990992 0.545268 0.754166 Te\n0.534487 0.997619 0.747526 Te\n0.249700 0.714451 0.750554 Te\n0.733614 0.300491 0.247956 Te\n0.285549 0.750300 0.249446 Te\n0.869727 0.883501 0.025264 I\n0.119375 0.124470 0.523073 I\n0.875530 0.880625 0.476927 I\n0.116499 0.130273 0.974736 I\n0.369128 0.380675 0.009174 Br\n0.630082 0.626641 0.522352 Br\n0.373359 0.369918 0.477648 Br\n0.619325 0.630872 0.990826 Br\n",
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{
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"structure_string": "La2 Si4 Ni18\n1.0\n-4.933852 4.933852 3.106956\n4.933852 -4.933852 3.106956\n4.933852 4.933852 -3.106956\nLa Si Ni\n2 4 18\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 La\n0.125000 0.375000 0.750000 Si\n0.625000 0.875000 0.250000 Si\n0.625000 0.375000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.250000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.188972 0.517739 0.078799 Ni\n0.188972 0.110173 0.671232 Ni\n0.767739 0.938972 0.578799 Ni\n0.767739 0.188941 0.828768 Ni\n0.438941 0.517739 0.328768 Ni\n0.438941 0.110173 0.921201 Ni\n0.360173 0.938972 0.171232 Ni\n0.360173 0.188941 0.421201 Ni\n0.061028 0.232261 0.421201 Ni\n0.061028 0.639827 0.828768 Ni\n0.482261 0.811028 0.921201 Ni\n0.482261 0.561059 0.671232 Ni\n0.811059 0.232261 0.171232 Ni\n0.811059 0.639827 0.578799 Ni\n0.889827 0.811028 0.328768 Ni\n0.889827 0.561059 0.078799 Ni\n",
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"elements": [
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],
"chemical_system": "La-Ni-Si",
"density": 7.9403652033784775,
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"updated_at": "2021-11-28T01:38:28.142000Z",
"spacegroup": 141
},
{
"id": "mp-22014",
"created_at": "2022-09-04T14:48:05.035017Z",
"structure_string": "Sc4 Si2 B4 Ir10\n1.0\n9.246877 0.000000 0.000000\n0.000000 9.246877 0.000000\n0.000000 0.000000 3.133929\nSc Si B Ir\n4 2 4 10\ndirect\n0.175360 0.675360 0.000000 Sc\n0.675360 0.824640 0.000000 Sc\n0.324640 0.175360 0.000000 Sc\n0.824640 0.324640 0.000000 Sc\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.376487 0.876487 0.000000 B\n0.876487 0.623513 0.000000 B\n0.123513 0.376487 0.000000 B\n0.623513 0.123513 0.000000 B\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.287722 0.429846 0.500000 Ir\n0.712279 0.570154 0.500000 Ir\n0.570154 0.287722 0.500000 Ir\n0.429846 0.712279 0.500000 Ir\n0.929846 0.787721 0.500000 Ir\n0.787721 0.070154 0.500000 Ir\n0.212278 0.929846 0.500000 Ir\n0.070154 0.212278 0.500000 Ir\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ir"
],
"chemical_system": "B-Ir-Sc-Si",
"density": 13.641761452777661,
"density_atomic": 0.07463639954898492,
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"formula_full": "Sc4 Si2 B4 Ir10",
"formula_reduced": "Sc2SiB2Ir5",
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"updated_at": "2021-11-28T01:38:27.550000Z",
"spacegroup": 127
},
{
"id": "mp-1041620",
"created_at": "2022-09-04T14:48:05.035623Z",
"structure_string": "Zn6 Ni6 As8 O32\n1.0\n5.184261 0.000000 0.000000\n0.000000 8.561375 0.000000\n0.000000 5.486329 14.839703\nZn Ni As O\n6 6 8 32\ndirect\n0.554362 0.295450 0.219050 Zn\n0.054362 0.704550 0.280950 Zn\n0.445638 0.704550 0.780950 Zn\n0.945638 0.295450 0.719050 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.487227 0.212113 0.623006 Ni\n0.512773 0.787887 0.376994 Ni\n0.987227 0.787887 0.876994 Ni\n0.012773 0.212113 0.123006 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.992252 0.038825 0.351385 As\n0.484637 0.417763 0.396806 As\n0.984637 0.582237 0.103194 As\n0.015363 0.417763 0.896806 As\n0.007748 0.961175 0.648615 As\n0.515363 0.582237 0.603194 As\n0.507748 0.038825 0.851385 As\n0.492252 0.961175 0.148615 As\n0.416916 0.805815 0.251103 O\n0.916610 0.750526 0.008644 O\n0.399632 0.393316 0.299343 O\n0.382013 0.147623 0.158009 O\n0.600368 0.606684 0.700657 O\n0.083084 0.805815 0.751103 O\n0.899632 0.606684 0.200657 O\n0.722735 0.512817 0.896840 O\n0.676291 0.094980 0.927537 O\n0.583084 0.194185 0.748897 O\n0.117987 0.147623 0.658009 O\n0.277265 0.487183 0.103160 O\n0.271147 0.576711 0.404565 O\n0.323709 0.905020 0.072463 O\n0.680108 0.991384 0.629311 O\n0.180108 0.008616 0.870689 O\n0.771147 0.423289 0.095435 O\n0.100368 0.393316 0.799343 O\n0.176291 0.905020 0.572463 O\n0.222735 0.487183 0.603160 O\n0.819892 0.991384 0.129311 O\n0.319892 0.008616 0.370689 O\n0.083390 0.249474 0.991356 O\n0.416610 0.249474 0.491356 O\n0.728853 0.423289 0.595435 O\n0.916916 0.194185 0.248897 O\n0.617987 0.852377 0.841991 O\n0.823709 0.094980 0.427537 O\n0.583390 0.750526 0.508644 O\n0.777265 0.512817 0.396840 O\n0.228853 0.576711 0.904565 O\n0.882013 0.852377 0.341991 O\n",
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"volume": 658.6513512125568,
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"formula_full": "Zn6 Ni6 As8 O32",
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"updated_at": "2021-11-28T01:38:22.542000Z",
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}
]
}