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{
"id": "mp-1228553",
"created_at": "2022-09-04T14:40:20.424141Z",
"structure_string": "Ba4 Na2 Sr4 Sb6 O24\n1.0\n5.869319 -5.919838 0.000000\n5.869319 5.919838 0.000000\n0.000000 0.000000 8.275584\nBa Na Sr Sb O\n4 2 4 6 24\ndirect\n0.249880 0.249880 0.254129 Ba\n0.750120 0.750120 0.745871 Ba\n0.250120 0.250120 0.754129 Ba\n0.749880 0.749880 0.245871 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.247101 0.747101 0.250000 Sr\n0.252899 0.752899 0.750000 Sr\n0.752899 0.252899 0.750000 Sr\n0.747101 0.247101 0.250000 Sr\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.969170 0.469170 0.250000 O\n0.530830 0.030830 0.750000 O\n0.030830 0.530830 0.750000 O\n0.469170 0.969170 0.250000 O\n0.017314 0.017314 0.270631 O\n0.982686 0.982686 0.729369 O\n0.482686 0.482686 0.770631 O\n0.517314 0.517314 0.229369 O\n0.005777 0.728319 0.025082 O\n0.271681 0.994223 0.974918 O\n0.771681 0.494223 0.525082 O\n0.505777 0.228319 0.474918 O\n0.994223 0.271681 0.974918 O\n0.728319 0.005777 0.025082 O\n0.228319 0.505777 0.474918 O\n0.494223 0.771681 0.525082 O\n0.003285 0.749782 0.474341 O\n0.250218 0.996715 0.525659 O\n0.750218 0.496715 0.974341 O\n0.503285 0.249782 0.025659 O\n0.996715 0.250218 0.525659 O\n0.749782 0.003285 0.474341 O\n0.249782 0.503285 0.025659 O\n0.496715 0.750218 0.974341 O\n",
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{
"id": "mp-761278",
"created_at": "2022-09-04T14:40:20.381714Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.235169 0.000000 0.000000\n-0.100028 -9.116327 0.000000\n2.539957 4.309617 10.181331\nLi Fe B O\n5 8 8 24\ndirect\n0.027829 0.026875 0.394439 Li\n0.290669 0.282168 0.914205 Li\n0.262692 0.249602 0.163059 Li\n0.529474 0.539786 0.418710 Li\n0.977168 0.997909 0.651624 Li\n0.025539 0.348140 0.381043 Fe\n0.258879 0.930101 0.880037 Fe\n0.469643 0.161162 0.626552 Fe\n0.245450 0.576620 0.134809 Fe\n0.773321 0.444344 0.880015 Fe\n0.533791 0.853261 0.379277 Fe\n0.987126 0.645620 0.634872 Fe\n0.728901 0.060016 0.123892 Fe\n0.031637 0.690590 0.386722 B\n0.272423 0.595741 0.872827 B\n0.484686 0.816433 0.627619 B\n0.234483 0.906455 0.136178 B\n0.519068 0.184119 0.371292 B\n0.764832 0.113994 0.879782 B\n0.966031 0.312620 0.628409 B\n0.730867 0.383017 0.118262 B\n0.019037 0.101743 0.862792 O\n0.117448 0.698693 0.827937 O\n0.154335 0.491797 0.913658 O\n0.080187 0.171060 0.607475 O\n0.056442 0.422509 0.585724 O\n0.238801 0.827877 0.661438 O\n0.269092 0.659655 0.347998 O\n0.532257 0.595497 0.877724 O\n0.609262 0.226243 0.847082 O\n0.410029 0.083749 0.415934 O\n0.394371 0.314231 0.359720 O\n0.653984 0.019683 0.930145 O\n0.348653 0.012238 0.093344 O\n0.621784 0.683995 0.617115 O\n0.585805 0.936859 0.599957 O\n0.381345 0.796999 0.169977 O\n0.464885 0.381722 0.113094 O\n0.754033 0.344597 0.685307 O\n0.756817 0.151831 0.332626 O\n0.918371 0.581435 0.425419 O\n0.913565 0.826996 0.391584 O\n0.857072 0.478586 0.075795 O\n0.882753 0.277949 0.164757 O\n0.980067 0.921638 0.145341 O\n",
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"formula_full": "Li5 Fe8 B8 O24",
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{
"id": "mp-1044696",
"created_at": "2022-09-04T14:40:20.382587Z",
"structure_string": "Zn4 Cu8 P8 O32\n1.0\n2.539494 8.796965 0.000000\n-2.539494 8.796965 0.000000\n0.000000 8.109392 13.599955\nZn Cu P O\n4 8 8 32\ndirect\n0.164247 0.565861 0.123767 Zn\n0.434139 0.835753 0.376233 Zn\n0.565861 0.164247 0.623767 Zn\n0.835753 0.434139 0.876233 Zn\n0.364717 0.837184 0.031710 Cu\n0.162816 0.635283 0.468290 Cu\n0.635283 0.162816 0.968290 Cu\n0.000000 0.500000 0.000000 Cu\n0.837184 0.364717 0.531710 Cu\n0.646340 0.353660 0.750000 Cu\n0.353660 0.646340 0.250000 Cu\n0.500000 0.000000 0.500000 Cu\n0.492884 0.925681 0.140536 P\n0.810323 0.223989 0.393211 P\n0.507116 0.074319 0.859464 P\n0.223989 0.810323 0.893211 P\n0.925681 0.492884 0.640536 P\n0.074319 0.507116 0.359464 P\n0.189677 0.776011 0.606789 P\n0.776011 0.189677 0.106789 P\n0.187702 0.318031 0.893343 O\n0.611214 0.211212 0.081888 O\n0.318031 0.187702 0.393343 O\n0.652248 0.189858 0.476447 O\n0.639622 0.811763 0.942137 O\n0.695622 0.390429 0.298187 O\n0.810142 0.347752 0.023553 O\n0.918325 0.125004 0.883705 O\n0.347752 0.810142 0.523553 O\n0.788788 0.388786 0.418112 O\n0.633136 0.131596 0.854821 O\n0.985514 0.418538 0.737613 O\n0.388786 0.788788 0.918112 O\n0.125004 0.918325 0.383705 O\n0.812298 0.681969 0.106657 O\n0.366864 0.868404 0.145179 O\n0.418538 0.985514 0.237613 O\n0.189858 0.652248 0.976447 O\n0.131596 0.633136 0.354821 O\n0.014486 0.581462 0.262387 O\n0.874996 0.081675 0.616295 O\n0.811763 0.639622 0.442137 O\n0.081675 0.874996 0.116295 O\n0.390429 0.695622 0.798187 O\n0.211212 0.611214 0.581888 O\n0.681969 0.812298 0.606657 O\n0.581462 0.014486 0.762387 O\n0.188237 0.360378 0.557863 O\n0.360378 0.188237 0.057863 O\n0.609571 0.304378 0.201813 O\n0.304378 0.609571 0.701813 O\n0.868404 0.366864 0.645179 O\n",
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"elements": [
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"density": 4.180508444751089,
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"formula_full": "Zn4 Cu8 P8 O32",
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{
"id": "mp-1219657",
"created_at": "2022-09-04T14:40:20.389689Z",
"structure_string": "Pu1 Th1\n1.0\n5.698498 -1.744254 0.000000\n5.698498 1.744254 0.000000\n5.164599 0.000000 2.973587\nPu Th\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Th\n",
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{
"id": "mp-1213319",
"created_at": "2022-09-04T14:40:20.395684Z",
"structure_string": "Cs2 Pr2 W4 O16\n1.0\n5.526636 5.544682 0.000000\n-5.526636 5.544682 0.000000\n0.000000 4.897980 5.890093\nCs Pr W O\n2 2 4 16\ndirect\n0.196528 0.803472 0.750000 Cs\n0.803472 0.196528 0.250000 Cs\n0.775708 0.224292 0.750000 Pr\n0.224292 0.775708 0.250000 Pr\n0.693961 0.683745 0.781366 W\n0.306039 0.316255 0.218634 W\n0.316255 0.306039 0.718634 W\n0.683745 0.693961 0.281366 W\n0.620071 0.745017 0.565873 O\n0.379929 0.254983 0.434127 O\n0.254983 0.379929 0.934127 O\n0.745017 0.620071 0.065873 O\n0.380731 0.072881 0.864563 O\n0.619269 0.927119 0.135437 O\n0.927119 0.619269 0.635437 O\n0.072881 0.380731 0.364563 O\n0.584660 0.372894 0.970145 O\n0.415340 0.627106 0.029855 O\n0.627106 0.415340 0.529855 O\n0.372894 0.584660 0.470145 O\n0.782229 0.939774 0.700318 O\n0.217771 0.060226 0.299682 O\n0.060226 0.217771 0.799682 O\n0.939774 0.782229 0.200318 O\n",
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{
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"structure_string": "Ba1 Li1 Y1 Cu2 O5\n1.0\n3.783899 0.001616 -0.001747\n0.001770 3.943664 -0.000569\n-0.003810 -0.000995 9.104724\nBa Li Y Cu O\n1 1 1 2 5\ndirect\n0.999123 0.999839 0.066843 Ba\n0.000738 0.499690 0.831208 Li\n0.000023 0.000070 0.472782 Y\n0.500334 0.500220 0.646737 Cu\n0.499781 0.499977 0.289684 Cu\n0.000255 0.500157 0.621289 O\n0.500155 0.000162 0.613528 O\n0.999601 0.499990 0.306089 O\n0.499823 0.999990 0.294003 O\n0.500164 0.499899 0.945756 O\n",
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{
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"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.075697 -0.000478 -0.000309\n-3.038263 5.261088 0.000046\n-0.000804 -0.000320 15.221761\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333443 0.666657 0.353011 Ba\n0.333213 0.666726 0.795930 Ba\n0.666557 0.333343 0.646989 Ba\n0.666645 0.333327 0.933812 Ba\n0.333355 0.666673 0.066188 Ba\n0.666787 0.333274 0.204070 Ba\n0.000000 -0.000000 0.500000 Ca\n0.000071 0.000001 0.818208 Nb\n-0.000071 0.999999 0.181792 Nb\n0.000000 -0.000000 0.000000 Ir\n0.666602 0.333945 0.429970 Cl\n0.333398 0.666055 0.570030 Cl\n0.154551 0.309176 0.916674 O\n0.320647 0.160333 0.758815 O\n0.160371 0.320709 0.241189 O\n0.839629 0.679291 0.758811 O\n0.839679 0.160331 0.758789 O\n0.845449 0.690824 0.083326 O\n0.160321 0.839669 0.241211 O\n0.309147 0.154544 0.083318 O\n0.845448 0.154571 0.083358 O\n0.690853 0.845456 0.916682 O\n0.679353 0.839667 0.241185 O\n0.154552 0.845429 0.916642 O\n",
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{
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"structure_string": "Dy2 Fe2 Si2\n1.0\n4.042354 0.000000 0.000000\n0.000000 4.042354 0.000000\n0.000000 0.000000 6.478194\nDy Fe Si\n2 2 2\ndirect\n0.500000 0.000000 0.684936 Dy\n0.000000 0.500000 0.315064 Dy\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.821153 Si\n0.500000 0.000000 0.178847 Si\n",
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{
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{
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"structure_string": "Rb4 Ag16 I20\n1.0\n11.759130 0.000000 0.000000\n0.159817 11.801661 0.000000\n0.163210 0.385634 11.804612\nRb Ag I\n4 16 20\ndirect\n0.867621 0.810170 0.375883 Rb\n0.404368 0.619118 0.677255 Rb\n0.134192 0.405144 0.117893 Rb\n0.635401 0.110545 0.883735 Rb\n0.612813 0.727604 0.970717 Ag\n0.529320 0.692791 0.204463 Ag\n0.946661 0.634555 0.930142 Ag\n0.556820 0.421878 0.447372 Ag\n0.949960 0.440493 0.757099 Ag\n0.462675 0.325577 0.238480 Ag\n0.999047 0.215745 0.532313 Ag\n0.743863 0.277370 0.533390 Ag\n0.261878 0.209477 0.445611 Ag\n0.980022 0.167275 0.791826 Ag\n0.548260 0.076058 0.246725 Ag\n0.238721 0.994740 0.578053 Ag\n0.226626 0.981379 0.827820 Ag\n0.296589 0.000108 0.315977 Ag\n0.999175 0.874240 0.742861 Ag\n0.246322 0.963188 0.073494 Ag\n0.029071 0.958686 0.963151 I\n0.669554 0.903157 0.137053 I\n0.438285 0.880459 0.829082 I\n0.128394 0.793574 0.563901 I\n0.292350 0.784755 0.224982 I\n0.780720 0.735284 0.791612 I\n0.599607 0.657577 0.430337 I\n0.917630 0.610628 0.162146 I\n0.150350 0.542705 0.839598 I\n0.500106 0.523737 0.043519 I\n0.925831 0.444031 0.523993 I\n0.307467 0.434002 0.385578 I\n0.567333 0.347331 0.682742 I\n0.867590 0.307743 0.941759 I\n0.692804 0.270757 0.290802 I\n0.206988 0.201556 0.701079 I\n0.372766 0.170011 0.076787 I\n0.074964 0.118116 0.322011 I\n0.835229 0.054826 0.628956 I\n0.462128 0.048707 0.478902 I\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ag-I-Rb",
"density": 4.668625234556323,
"density_atomic": 0.02441686754046422,
"volume": 1638.211778546574,
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"formula_full": "Rb4 Ag16 I20",
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"updated_at": "2021-11-28T01:34:52.109000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:40:20.410939Z",
"structure_string": "Pb2 Cl2 F1\n1.0\n3.543179 0.000000 0.000000\n0.000000 3.543179 0.000000\n0.000000 0.000000 13.921966\nPb Cl F\n2 2 1\ndirect\n0.500000 0.500000 0.171570 Pb\n0.500000 0.500000 0.828430 Pb\n0.500000 0.500000 0.646806 Cl\n0.500000 0.500000 0.353194 Cl\n0.500000 0.500000 0.000000 F\n",
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"elements": [
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],
"chemical_system": "Cl-F-Pb",
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"volume": 174.7779959653503,
"volume_molar": 21.05075386908103,
"formula_full": "Pb2 Cl2 F1",
"formula_reduced": "Pb2Cl2F",
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"updated_at": "2021-11-28T01:34:46.716000Z",
"spacegroup": 123
},
{
"id": "mp-27722",
"created_at": "2022-09-04T14:40:20.425605Z",
"structure_string": "Pd4 S24 N8\n1.0\n9.525382 0.000000 0.000000\n0.000000 8.551290 0.000000\n0.000000 1.483880 13.040694\nPd S N\n4 24 8\ndirect\n0.433704 0.676934 0.754578 Pd\n0.933704 0.823066 0.245422 Pd\n0.566296 0.323066 0.245422 Pd\n0.066296 0.176934 0.754578 Pd\n0.667775 0.662953 0.805931 S\n0.225773 0.299481 0.328646 S\n0.274227 0.799481 0.328646 S\n0.774227 0.700519 0.671354 S\n0.999808 0.220087 0.585852 S\n0.499808 0.279913 0.414148 S\n0.000192 0.779913 0.414148 S\n0.725773 0.200519 0.671354 S\n0.134904 0.137380 0.926449 S\n0.634904 0.362620 0.073551 S\n0.865096 0.862620 0.073551 S\n0.365096 0.637380 0.926449 S\n0.347670 0.141932 0.917949 S\n0.847670 0.358068 0.082051 S\n0.652330 0.858068 0.082051 S\n0.152330 0.641932 0.917949 S\n0.295965 0.189230 0.703509 S\n0.795965 0.310770 0.296491 S\n0.704035 0.810770 0.296491 S\n0.204035 0.689230 0.703509 S\n0.332225 0.337047 0.194069 S\n0.832225 0.162953 0.805931 S\n0.500192 0.720087 0.585852 S\n0.167775 0.837047 0.194069 S\n0.103164 0.667528 0.803402 N\n0.603164 0.832472 0.196598 N\n0.896836 0.332472 0.196598 N\n0.396836 0.167528 0.803402 N\n0.330141 0.276597 0.421417 N\n0.830141 0.223403 0.578583 N\n0.669859 0.723403 0.578583 N\n0.169859 0.776597 0.421417 N\n",
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],
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"density": 2.043654575404596,
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"volume": 1062.2206513967183,
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"formula_full": "Pd4 S24 N8",
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"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:35:05.810000Z",
"spacegroup": 14
}
]
}