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{
"id": "mp-677029",
"created_at": "2022-09-04T14:40:53.638971Z",
"structure_string": "Ca4 Mg2 Al4 Si6 O24\n1.0\n6.593893 0.000000 0.000000\n0.685652 6.580281 0.000000\n2.288832 1.923208 10.221824\nCa Mg Al Si O\n4 2 4 6 24\ndirect\n0.696872 0.300274 0.871435 Ca\n0.303128 0.699726 0.128565 Ca\n0.690579 0.309259 0.376830 Ca\n0.309421 0.690741 0.623170 Ca\n0.095481 0.905942 0.874512 Mg\n0.904519 0.094058 0.125488 Mg\n0.186849 0.387454 0.390887 Al\n0.090537 0.912193 0.378731 Al\n0.909463 0.087807 0.621269 Al\n0.813151 0.612546 0.609113 Al\n0.192089 0.376279 0.886418 Si\n0.620468 0.803353 0.861383 Si\n0.379532 0.196647 0.138617 Si\n0.807911 0.623721 0.113582 Si\n0.615233 0.810455 0.362916 Si\n0.384767 0.189545 0.637084 Si\n0.376157 0.319159 0.758196 O\n0.112410 0.610946 0.835054 O\n0.023237 0.201691 0.930599 O\n0.804695 0.968800 0.806510 O\n0.389135 0.894265 0.913375 O\n0.326300 0.367051 0.004351 O\n0.673700 0.632949 0.995649 O\n0.610865 0.105735 0.086625 O\n0.195305 0.031200 0.193490 O\n0.976763 0.798309 0.069401 O\n0.887590 0.389054 0.164946 O\n0.375115 0.343896 0.246807 O\n0.623843 0.680841 0.241804 O\n0.108593 0.646669 0.344639 O\n0.020520 0.179624 0.436640 O\n0.799573 0.973148 0.323490 O\n0.376206 0.899307 0.406518 O\n0.342102 0.369629 0.511440 O\n0.657898 0.630371 0.488560 O\n0.623794 0.100693 0.593482 O\n0.200427 0.026852 0.676510 O\n0.979480 0.820376 0.563360 O\n0.891407 0.353331 0.655361 O\n0.624885 0.656104 0.753193 O\n",
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"formula_full": "Ca4 Mg2 Al4 Si6 O24",
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},
{
"id": "mp-758112",
"created_at": "2022-09-04T14:40:53.642793Z",
"structure_string": "Co2 Ni3 Sb1 P6 O24\n1.0\n8.469347 -0.130537 -0.092137\n4.316889 -7.513216 0.000000\n4.316889 -2.516425 -7.079266\nCo Ni Sb P O\n2 3 1 6 24\ndirect\n0.028567 0.990477 0.990477 Co\n0.498610 0.500464 0.500464 Co\n0.070194 0.643269 0.643269 Ni\n0.435034 0.854989 0.854989 Ni\n0.923534 0.358822 0.358822 Ni\n0.574165 0.141945 0.141945 Sb\n0.244356 0.255163 0.547253 P\n0.244356 0.953228 0.255163 P\n0.244356 0.547253 0.953228 P\n0.747332 0.459877 0.048166 P\n0.747332 0.048166 0.744624 P\n0.747332 0.744624 0.459877 P\n0.066633 0.108193 0.320845 O\n0.066633 0.504329 0.108193 O\n0.066633 0.320845 0.504329 O\n0.221896 0.094302 0.744964 O\n0.438751 0.181056 0.389394 O\n0.285295 0.404998 0.558082 O\n0.221896 0.938838 0.094302 O\n0.285295 0.751625 0.404998 O\n0.560571 0.608465 0.013250 O\n0.285295 0.558082 0.751625 O\n0.776240 0.251220 0.063194 O\n0.560571 0.013250 0.817713 O\n0.438751 0.990799 0.181056 O\n0.221896 0.744964 0.938838 O\n0.714772 0.437853 0.251901 O\n0.438751 0.389394 0.990799 O\n0.714772 0.251901 0.595475 O\n0.776240 0.063194 0.909346 O\n0.714772 0.595475 0.437853 O\n0.560571 0.817713 0.608465 O\n0.776240 0.909346 0.251220 O\n0.934119 0.683407 0.487547 O\n0.934119 0.487547 0.894927 O\n0.934119 0.894927 0.683407 O\n",
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"elements": [
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],
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"density_atomic": 0.08099144741064335,
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"formula_full": "Co2 Ni3 Sb1 P6 O24",
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"spacegroup": 146
},
{
"id": "mp-510706",
"created_at": "2022-09-04T14:40:53.644594Z",
"structure_string": "Er8 Si18 Ir26\n1.0\n3.951377 0.000000 0.000000\n0.000000 11.006826 0.000000\n0.000000 0.000000 19.004731\nEr Si Ir\n8 18 26\ndirect\n0.500000 0.690880 0.207933 Er\n0.000000 0.809120 0.792067 Er\n0.000000 0.190880 0.792067 Er\n0.500000 0.309120 0.207933 Er\n0.500000 0.000000 0.519364 Er\n0.000000 0.500000 0.480636 Er\n0.500000 0.500000 0.021940 Er\n0.000000 0.000000 0.978060 Er\n0.000000 0.000000 0.397732 Si\n0.500000 0.500000 0.602268 Si\n0.500000 0.318558 0.414589 Si\n0.000000 0.181442 0.585411 Si\n0.000000 0.818558 0.585411 Si\n0.500000 0.681442 0.414589 Si\n0.000000 0.687824 0.080493 Si\n0.500000 0.812176 0.919507 Si\n0.500000 0.187824 0.919507 Si\n0.000000 0.312176 0.080493 Si\n0.500000 0.000000 0.102088 Si\n0.000000 0.500000 0.897912 Si\n0.500000 0.373430 0.729388 Si\n0.000000 0.126570 0.270612 Si\n0.000000 0.873430 0.270612 Si\n0.500000 0.626570 0.729388 Si\n0.500000 0.000000 0.732390 Si\n0.000000 0.500000 0.267610 Si\n0.000000 0.683839 0.335095 Ir\n0.500000 0.816161 0.664905 Ir\n0.500000 0.183839 0.664905 Ir\n0.000000 0.316161 0.335095 Ir\n0.000000 0.500000 0.142104 Ir\n0.500000 0.000000 0.857896 Ir\n0.500000 0.500000 0.342905 Ir\n0.000000 0.000000 0.657095 Ir\n0.000000 0.500000 0.772620 Ir\n0.500000 0.000000 0.227380 Ir\n0.500000 0.688779 0.538906 Ir\n0.000000 0.811221 0.461094 Ir\n0.000000 0.188779 0.461094 Ir\n0.500000 0.311221 0.538906 Ir\n0.000000 0.700398 0.953337 Ir\n0.500000 0.799602 0.046663 Ir\n0.500000 0.200398 0.046663 Ir\n0.000000 0.299602 0.953337 Ir\n0.000000 0.875081 0.143435 Ir\n0.500000 0.624919 0.856565 Ir\n0.500000 0.375081 0.856565 Ir\n0.000000 0.124919 0.143435 Ir\n0.500000 0.872249 0.355534 Ir\n0.000000 0.627751 0.644466 Ir\n0.000000 0.372249 0.644466 Ir\n0.500000 0.127751 0.355534 Ir\n",
"nsites": 52,
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"Si",
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],
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"density": 13.743978072518093,
"density_atomic": 0.06291164601499664,
"volume": 826.5560241040972,
"volume_molar": 9.572378313809281,
"formula_full": "Er8 Si18 Ir26",
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"energy": -415.65631474,
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{
"id": "mp-864661",
"created_at": "2022-09-04T14:40:53.649979Z",
"structure_string": "Zn1 Cu1 Pd2\n1.0\n0.000000 3.037191 3.037191\n3.037191 0.000000 3.037191\n3.037191 3.037191 0.000000\nZn Cu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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"Cu",
"Pd"
],
"chemical_system": "Cu-Pd-Zn",
"density": 10.129044852823442,
"density_atomic": 0.07138610440660167,
"volume": 56.03331395164472,
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"formula_full": "Zn1 Cu1 Pd2",
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"formula_anonymous": "ABC2",
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},
{
"id": "mp-1223404",
"created_at": "2022-09-04T14:40:53.718201Z",
"structure_string": "K1 Na1 Ti4 Bi2 O12\n1.0\n2.789591 4.938034 0.000000\n-2.789591 4.938034 0.000000\n0.000000 3.159082 9.129906\nK Na Ti Bi O\n1 1 4 2 12\ndirect\n0.865227 0.865227 0.378074 K\n0.361034 0.361034 0.879797 Na\n0.494463 0.494463 0.502136 Ti\n0.228365 0.228365 0.256473 Ti\n0.728105 0.728105 0.758287 Ti\n0.995620 0.995620 0.000732 Ti\n0.567538 0.567538 0.142279 Bi\n0.066845 0.066845 0.645644 Bi\n0.133712 0.133712 0.120680 O\n0.394866 0.394866 0.362278 O\n0.630394 0.630394 0.624576 O\n0.894645 0.894645 0.862994 O\n0.884815 0.382668 0.872930 O\n0.155016 0.634396 0.119099 O\n0.380653 0.881772 0.372735 O\n0.651623 0.137046 0.623461 O\n0.382668 0.884815 0.872930 O\n0.634396 0.155016 0.119099 O\n0.881772 0.380653 0.372735 O\n0.137046 0.651623 0.623461 O\n",
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"elements": [
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"formula_full": "K1 Na1 Ti4 Bi2 O12",
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"spacegroup": 8
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{
"id": "mp-1203123",
"created_at": "2022-09-04T14:40:53.675019Z",
"structure_string": "Ba4 La8 W4 O28\n1.0\n5.900260 0.000000 0.000000\n0.000000 9.034691 0.000000\n0.000000 3.423246 12.534668\nBa La W O\n4 8 4 28\ndirect\n0.764860 0.320024 0.802461 Ba\n0.235140 0.320024 0.302461 Ba\n0.731265 0.284929 0.532365 Ba\n0.268735 0.284929 0.032365 Ba\n0.764244 0.997962 0.083667 La\n0.235756 0.997962 0.583667 La\n0.738359 0.608320 0.251576 La\n0.261641 0.608320 0.751576 La\n0.730235 0.870291 0.796154 La\n0.269765 0.870291 0.296154 La\n0.767933 0.736857 0.536012 La\n0.232067 0.736857 0.036012 La\n0.776832 0.520432 0.006056 W\n0.223168 0.520432 0.506056 W\n0.725855 0.081808 0.329569 W\n0.274145 0.081808 0.829569 W\n0.732586 0.296636 0.324975 O\n0.267414 0.296636 0.824975 O\n0.990408 0.499227 0.126659 O\n0.009592 0.499227 0.626659 O\n0.488040 0.109497 0.708620 O\n0.511960 0.109497 0.208620 O\n0.518596 0.508406 0.101288 O\n0.481404 0.508406 0.601288 O\n0.705635 0.857385 0.344730 O\n0.294365 0.857385 0.844730 O\n0.798710 0.745392 0.984560 O\n0.201290 0.745392 0.484560 O\n0.778855 0.303373 0.012727 O\n0.221145 0.303373 0.512727 O\n0.987677 0.095241 0.235951 O\n0.012323 0.095241 0.735951 O\n0.943468 0.542874 0.416692 O\n0.056532 0.542874 0.916692 O\n0.591140 0.561815 0.876749 O\n0.408860 0.561815 0.376749 O\n0.099987 0.032828 0.962473 O\n0.900013 0.032828 0.462473 O\n0.557544 0.056864 0.917331 O\n0.442456 0.056864 0.417331 O\n0.488554 0.808222 0.156792 O\n0.511446 0.808222 0.656792 O\n0.986957 0.798019 0.676295 O\n0.013043 0.798019 0.176295 O\n",
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"formula_full": "Ba4 La8 W4 O28",
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{
"id": "mp-558204",
"created_at": "2022-09-04T14:40:53.687651Z",
"structure_string": "Er2 P2 H10 C2 O14\n1.0\n6.486366 0.000000 0.000000\n-0.092816 6.887901 0.000000\n-0.851109 -2.899591 7.124956\nEr P H C O\n2 2 10 2 14\ndirect\n0.123543 0.220536 0.933615 Er\n0.876457 0.779464 0.066385 Er\n0.671501 0.251387 0.020259 P\n0.328499 0.748613 0.979741 P\n0.484069 0.884765 0.594096 H\n0.721801 0.677607 0.653608 H\n0.523905 0.739654 0.392499 H\n0.515931 0.115235 0.405904 H\n0.278199 0.322393 0.346392 H\n0.476095 0.260346 0.607501 H\n0.626455 0.293946 0.203773 H\n0.162160 0.520054 0.316040 H\n0.837840 0.479946 0.683960 H\n0.373545 0.706054 0.796227 H\n0.057866 0.904906 0.502587 C\n0.942134 0.095094 0.497413 C\n0.148606 0.915918 0.658713 O\n0.785882 0.621479 0.746908 O\n0.805300 0.056459 0.962212 O\n0.589207 0.801073 0.522679 O\n0.465368 0.220261 0.893933 O\n0.947538 0.248485 0.653805 O\n0.819830 0.431083 0.024754 O\n0.180170 0.568917 0.975246 O\n0.534632 0.779739 0.106067 O\n0.194700 0.943541 0.037788 O\n0.851394 0.084082 0.341287 O\n0.052462 0.751515 0.346195 O\n0.214118 0.378521 0.253092 O\n0.410793 0.198927 0.477321 O\n",
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{
"id": "mp-1216318",
"created_at": "2022-09-04T14:40:53.911973Z",
"structure_string": "Y3 Th3 Mn23\n1.0\n-6.067666 0.000000 -6.067666\n6.067666 -6.067666 0.000000\n0.005646 -6.062019 6.062019\nY Th Mn\n3 3 23\ndirect\n0.705552 0.706555 0.292442 Y\n0.293445 0.294448 0.292442 Y\n0.293445 0.706555 0.292442 Y\n0.291770 0.291525 0.708720 Th\n0.708475 0.708230 0.708720 Th\n0.708475 0.291525 0.708720 Th\n0.680790 0.319210 0.042370 Mn\n0.676467 0.323533 0.318843 Mn\n0.676467 0.034092 0.318843 Mn\n0.965908 0.323533 0.318843 Mn\n0.323003 0.676997 0.969010 Mn\n0.319944 0.680056 0.676655 Mn\n0.319944 0.963233 0.676655 Mn\n0.036767 0.680056 0.676655 Mn\n0.003312 0.996688 0.009937 Mn\n0.877428 0.122572 0.632284 Mn\n0.876063 0.123937 0.121235 Mn\n0.876063 0.630890 0.121235 Mn\n0.369110 0.123937 0.121235 Mn\n0.123076 0.876924 0.369228 Mn\n0.121597 0.878403 0.876061 Mn\n0.121597 0.367133 0.876061 Mn\n0.632867 0.878403 0.876061 Mn\n0.493238 0.001394 0.490451 Mn\n0.998606 0.506762 0.490451 Mn\n0.998606 0.001394 0.490451 Mn\n0.011087 0.501552 0.007983 Mn\n0.498448 0.988913 0.007983 Mn\n0.498448 0.501552 0.007983 Mn\n",
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