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{
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{
"id": "mp-1228377",
"created_at": "2022-09-04T14:39:18.079108Z",
"structure_string": "Ba3 Sr1 Co4 O12\n1.0\n0.005665 0.004332 -4.785711\n-2.835035 -4.917548 0.007837\n-8.496622 4.913262 0.005633\nBa Sr Co O\n3 1 4 12\ndirect\n0.250013 0.999214 0.666126 Ba\n0.749949 0.000654 0.332175 Ba\n0.749858 0.500158 0.835379 Ba\n0.249997 0.498549 0.167473 Sr\n0.999856 0.999927 0.003616 Co\n0.999794 0.500189 0.496222 Co\n0.499935 0.000153 0.003716 Co\n0.500228 0.500197 0.496228 Co\n0.749882 0.500149 0.346707 O\n0.750909 0.999540 0.854247 O\n0.249240 0.999875 0.152129 O\n0.250068 0.500258 0.645964 O\n0.751774 0.776718 0.076343 O\n0.747594 0.227623 0.077955 O\n0.749826 0.276825 0.572695 O\n0.750213 0.724083 0.572859 O\n0.250174 0.721134 0.418506 O\n0.249785 0.278594 0.418505 O\n0.248596 0.224957 0.932231 O\n0.252308 0.771200 0.930922 O\n",
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"formula_full": "Ba3 Sr1 Co4 O12",
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"spacegroup": 25
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{
"id": "mp-1020023",
"created_at": "2022-09-04T14:39:17.956971Z",
"structure_string": "Li12 Al4 Si4 O20\n1.0\n4.842028 0.000000 0.000000\n0.000000 5.374407 0.000000\n0.000000 0.000000 15.681125\nLi Al Si O\n12 4 4 20\ndirect\n0.896629 0.172164 0.696841 Li\n0.396629 0.827835 0.303159 Li\n0.396629 0.327836 0.196841 Li\n0.896629 0.672165 0.803159 Li\n0.894572 0.164787 0.504201 Li\n0.394572 0.835213 0.495799 Li\n0.394572 0.335213 0.004201 Li\n0.894572 0.664787 0.995799 Li\n0.896696 0.669937 0.404578 Li\n0.396696 0.330063 0.595422 Li\n0.396696 0.830063 0.904578 Li\n0.896696 0.169937 0.095422 Li\n0.398185 0.827973 0.700241 Al\n0.898185 0.172027 0.299759 Al\n0.898185 0.672027 0.200241 Al\n0.398185 0.327973 0.799759 Al\n0.894394 0.666473 0.598306 Si\n0.394394 0.333527 0.401694 Si\n0.394394 0.833527 0.098306 Si\n0.894394 0.166473 0.901694 Si\n0.798578 0.812872 0.513088 O\n0.298578 0.187128 0.486912 O\n0.298578 0.687128 0.013088 O\n0.798578 0.312872 0.986912 O\n0.802334 0.376290 0.602505 O\n0.302334 0.623710 0.397495 O\n0.302334 0.123710 0.102505 O\n0.802334 0.876290 0.897495 O\n0.766425 0.812349 0.685985 O\n0.266425 0.187651 0.314015 O\n0.266425 0.687651 0.185985 O\n0.766425 0.312349 0.814015 O\n0.239020 0.691254 0.609232 O\n0.739020 0.308746 0.390768 O\n0.739020 0.808746 0.109232 O\n0.239020 0.191254 0.890768 O\n0.308667 0.645712 0.790363 O\n0.808667 0.354288 0.209637 O\n0.808667 0.854288 0.290363 O\n0.308667 0.145712 0.709637 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Al-Li-O-Si",
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"density_atomic": 0.09802230842146992,
"volume": 408.0703734093938,
"volume_molar": 6.143643071642827,
"formula_full": "Li12 Al4 Si4 O20",
"formula_reduced": "Li3AlSiO5",
"formula_anonymous": "ABC3D5",
"energy": -277.53834632,
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"updated_at": "2021-11-28T01:34:33.788000Z",
"spacegroup": 33
},
{
"id": "mp-1290242",
"created_at": "2022-09-04T14:39:17.965153Z",
"structure_string": "Na6 Co10 O20\n1.0\n2.852993 1.649567 -5.561408\n5.731742 3.263715 5.564640\n5.765476 -4.986287 0.019645\nNa Co O\n6 10 20\ndirect\n0.136049 0.631592 0.799481 Na\n0.636938 0.130283 0.799805 Na\n0.039289 0.532444 0.192957 Na\n0.536416 0.034343 0.199600 Na\n0.234853 0.732663 0.402700 Na\n0.735450 0.229365 0.399045 Na\n0.790629 0.801885 0.800077 Co\n0.000733 0.999265 0.001584 Co\n0.603856 0.600476 0.600444 Co\n0.197273 0.201118 0.197513 Co\n0.394819 0.403047 0.400483 Co\n0.295978 0.306505 0.802893 Co\n0.504026 0.498387 0.999507 Co\n0.108920 0.099473 0.593138 Co\n0.695092 0.701110 0.201300 Co\n0.894891 0.900037 0.400245 Co\n0.014733 0.188389 0.812811 O\n0.518716 0.689950 0.797692 O\n0.072370 0.899626 0.812569 O\n0.578381 0.405814 0.800562 O\n0.912392 0.091446 0.196055 O\n0.413000 0.593937 0.199158 O\n0.104013 0.293887 0.394113 O\n0.609753 0.791942 0.397416 O\n0.216524 0.396635 0.998180 O\n0.710742 0.894307 0.003552 O\n0.313224 0.498303 0.605342 O\n0.803695 0.988477 0.602060 O\n0.787096 0.612948 0.999862 O\n0.286064 0.111286 0.997813 O\n0.886357 0.711175 0.603146 O\n0.395894 0.217739 0.605152 O\n0.690296 0.515333 0.391636 O\n0.187372 0.002615 0.388526 O\n0.977646 0.805565 0.202123 O\n0.484520 0.304627 0.201457 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Co-Na-O",
"density": 4.3950498960064035,
"density_atomic": 0.09098363669774823,
"volume": 395.6755445992298,
"volume_molar": 6.618927291295054,
"formula_full": "Na6 Co10 O20",
"formula_reduced": "Na3(CoO2)5",
"formula_anonymous": "A3B5C10",
"energy": -230.13592192,
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"updated_at": "2021-11-28T01:34:43.974000Z",
"spacegroup": 1
},
{
"id": "mp-1234054",
"created_at": "2022-09-04T14:39:17.967075Z",
"structure_string": "Er4 Mg1 Zr4 O14\n1.0\n3.430499 0.000000 2.425730\n0.597972 6.965961 13.708715\n0.584894 -0.011336 13.727211\nEr Mg Zr O\n4 1 4 14\ndirect\n0.000000 0.250000 0.000000 Er\n0.925187 0.994067 0.543339 Er\n0.000000 0.750000 0.500000 Er\n0.074813 0.505933 0.456661 Er\n0.500000 0.250000 0.000000 Mg\n0.026781 0.993256 0.993354 Zr\n0.973219 0.506744 0.006646 Zr\n0.000000 0.250000 0.500000 Zr\n0.000000 0.750000 0.000000 Zr\n0.233959 0.006249 0.126771 O\n0.175448 0.232107 0.180169 O\n0.242058 0.997796 0.631174 O\n0.265340 0.503771 0.113559 O\n0.285963 0.223443 0.633575 O\n0.285662 0.773565 0.083605 O\n0.714037 0.276557 0.366425 O\n0.734660 0.996229 0.886441 O\n0.757942 0.502204 0.368826 O\n0.824552 0.267893 0.819831 O\n0.777866 0.731814 0.379253 O\n0.222134 0.768186 0.620747 O\n0.766041 0.493751 0.873229 O\n0.714338 0.726435 0.916395 O\n",
"nsites": 23,
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"elements": [
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],
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"density_atomic": 0.07217526224837996,
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"volume_molar": 8.343773991808632,
"formula_full": "Er4 Mg1 Zr4 O14",
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"updated_at": "2021-11-28T01:34:31.819000Z",
"spacegroup": 10
},
{
"id": "mp-30294",
"created_at": "2022-09-04T14:39:17.967232Z",
"structure_string": "Sr4 Sn2 S8\n1.0\n3.661384 -5.261438 0.000000\n3.661384 5.261438 0.000000\n0.000000 0.000000 10.115999\nSr Sn S\n4 2 8\ndirect\n0.791014 0.791014 0.500000 Sr\n0.791014 0.791014 0.000000 Sr\n0.143942 0.521753 0.750000 Sr\n0.521753 0.143942 0.250000 Sr\n0.543644 0.097039 0.750000 Sn\n0.097039 0.543644 0.250000 Sn\n0.354926 0.897619 0.556534 S\n0.897619 0.354926 0.443466 S\n0.354926 0.897619 0.943466 S\n0.897619 0.354926 0.056534 S\n0.617998 0.493559 0.750000 S\n0.493559 0.617998 0.250000 S\n0.048124 0.905563 0.250000 S\n0.905563 0.048124 0.750000 S\n",
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"elements": [
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"density": 3.597651558655814,
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"volume": 389.75214129471476,
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"formula_full": "Sr4 Sn2 S8",
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"energy": -71.39143576000001,
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"spacegroup": 40
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{
"id": "mp-541412",
"created_at": "2022-09-04T14:39:17.973555Z",
"structure_string": "Cs4 Y4 P8 O28\n1.0\n11.050686 0.000000 0.000000\n0.000000 8.027741 0.000000\n0.000000 2.200367 8.622329\nCs Y P O\n4 4 8 28\ndirect\n0.690845 0.199920 0.947772 Cs\n0.190845 0.800080 0.552228 Cs\n0.309155 0.800080 0.052228 Cs\n0.809155 0.199920 0.447772 Cs\n0.400530 0.236669 0.247400 Y\n0.900530 0.763331 0.252600 Y\n0.599470 0.763331 0.752600 Y\n0.099470 0.236669 0.747400 Y\n0.370336 0.427341 0.817299 P\n0.870336 0.572659 0.682701 P\n0.629664 0.572659 0.182701 P\n0.129664 0.427341 0.317299 P\n0.096387 0.131210 0.178411 P\n0.596387 0.868790 0.321589 P\n0.903613 0.868790 0.821589 P\n0.403613 0.131210 0.678411 P\n0.061341 0.317241 0.210001 O\n0.561341 0.682759 0.289999 O\n0.938659 0.682759 0.789999 O\n0.438659 0.317241 0.710001 O\n0.274349 0.084913 0.738625 O\n0.774349 0.915087 0.761375 O\n0.725651 0.915087 0.261375 O\n0.225651 0.084913 0.238625 O\n0.428507 0.605621 0.768674 O\n0.928507 0.394379 0.731326 O\n0.571493 0.394379 0.231326 O\n0.071493 0.605621 0.268674 O\n0.414739 0.153616 0.504502 O\n0.914739 0.846384 0.995498 O\n0.585261 0.846384 0.495498 O\n0.085261 0.153616 0.004502 O\n0.396305 0.334111 0.985530 O\n0.896305 0.665889 0.514470 O\n0.603695 0.665889 0.014470 O\n0.103695 0.334111 0.485530 O\n0.496215 0.003495 0.771213 O\n0.996215 0.996505 0.728787 O\n0.503785 0.996505 0.228787 O\n0.003785 0.003495 0.271213 O\n0.235752 0.437521 0.774845 O\n0.735752 0.562479 0.725155 O\n0.764248 0.562479 0.225155 O\n0.264248 0.437521 0.274845 O\n",
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"formula_full": "Cs4 Y4 P8 O28",
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{
"id": "mp-29827",
"created_at": "2022-09-04T14:39:17.975676Z",
"structure_string": "Rb16 Hg20 Te52\n1.0\n9.372655 0.000000 0.000000\n0.000000 10.260309 0.000000\n0.000000 0.000000 35.491478\nRb Hg Te\n16 20 52\ndirect\n0.507133 0.725597 0.984853 Rb\n0.007133 0.274403 0.015147 Rb\n0.992867 0.225597 0.515147 Rb\n0.492867 0.774403 0.484853 Rb\n0.492867 0.274403 0.015147 Rb\n0.992867 0.725597 0.984853 Rb\n0.007133 0.774403 0.484853 Rb\n0.507133 0.225597 0.515147 Rb\n0.750000 0.082988 0.840396 Rb\n0.250000 0.917012 0.159604 Rb\n0.750000 0.582988 0.659604 Rb\n0.250000 0.417012 0.340396 Rb\n0.250000 0.587905 0.753402 Rb\n0.750000 0.412095 0.246598 Rb\n0.250000 0.087905 0.746598 Rb\n0.750000 0.912095 0.253402 Rb\n0.750000 0.444113 0.802908 Hg\n0.250000 0.555887 0.197092 Hg\n0.750000 0.944113 0.697092 Hg\n0.250000 0.055887 0.302908 Hg\n0.475201 0.290905 0.903070 Hg\n0.975201 0.709095 0.096930 Hg\n0.024799 0.790905 0.596930 Hg\n0.524799 0.209095 0.403070 Hg\n0.524799 0.709095 0.096930 Hg\n0.024799 0.290905 0.903070 Hg\n0.975201 0.209095 0.403070 Hg\n0.475201 0.790905 0.596930 Hg\n0.491793 0.627664 0.855523 Hg\n0.991793 0.372336 0.144477 Hg\n0.008207 0.127664 0.644477 Hg\n0.508207 0.872336 0.355523 Hg\n0.508207 0.372336 0.144477 Hg\n0.008207 0.627664 0.855523 Hg\n0.991793 0.872336 0.355523 Hg\n0.491793 0.127664 0.644477 Hg\n0.472425 0.370342 0.824684 Te\n0.972425 0.629658 0.175316 Te\n0.027575 0.870342 0.675316 Te\n0.527575 0.129658 0.324684 Te\n0.527575 0.629658 0.175316 Te\n0.027575 0.370342 0.824684 Te\n0.972425 0.129658 0.324684 Te\n0.472425 0.870342 0.675316 Te\n0.250000 0.430476 0.941814 Te\n0.750000 0.569524 0.058186 Te\n0.250000 0.930476 0.558186 Te\n0.750000 0.069524 0.441814 Te\n0.750000 0.640432 0.903710 Te\n0.250000 0.359568 0.096290 Te\n0.750000 0.140432 0.596290 Te\n0.250000 0.859568 0.403710 Te\n0.750000 0.393510 0.936935 Te\n0.250000 0.606490 0.063065 Te\n0.750000 0.893510 0.563065 Te\n0.250000 0.106490 0.436935 Te\n0.250000 0.705164 0.901032 Te\n0.750000 0.294836 0.098968 Te\n0.250000 0.205164 0.598968 Te\n0.750000 0.794836 0.401032 Te\n0.250000 0.946730 0.855241 Te\n0.750000 0.053270 0.144759 Te\n0.250000 0.446730 0.644759 Te\n0.750000 0.553270 0.355241 Te\n0.750000 0.705447 0.765515 Te\n0.250000 0.294553 0.234485 Te\n0.750000 0.205447 0.734485 Te\n0.250000 0.794553 0.265515 Te\n0.502957 0.833400 0.801948 Te\n0.002957 0.166600 0.198052 Te\n0.997043 0.333400 0.698052 Te\n0.497043 0.666600 0.301948 Te\n0.497043 0.166600 0.198052 Te\n0.997043 0.833400 0.801948 Te\n0.002957 0.666600 0.301948 Te\n0.502957 0.333400 0.698052 Te\n0.750000 0.037407 0.968380 Te\n0.250000 0.962593 0.031620 Te\n0.750000 0.537407 0.531620 Te\n0.250000 0.462593 0.468380 Te\n0.505574 0.020914 0.920619 Te\n0.005574 0.979086 0.079381 Te\n0.994426 0.520914 0.579381 Te\n0.494426 0.479086 0.420619 Te\n0.494426 0.979086 0.079381 Te\n0.994426 0.020914 0.920619 Te\n0.005574 0.479086 0.420619 Te\n0.505574 0.520914 0.579381 Te\n",
"nsites": 88,
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"elements": [
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"Hg",
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],
"chemical_system": "Hg-Rb-Te",
"density": 5.845303868133963,
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"volume": 3413.085414469792,
"volume_molar": 23.356909990727303,
"formula_full": "Rb16 Hg20 Te52",
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"energy": -242.00310713,
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"spacegroup": 62
},
{
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{
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{
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"structure_string": "Al6 In6 S18\n1.0\n3.416823 -5.918111 0.000000\n3.416823 5.918111 0.000000\n0.000000 0.000000 18.089166\nAl In S\n6 6 18\ndirect\n0.669511 0.987231 0.487051 Al\n0.317720 0.330489 0.153718 Al\n0.330489 0.012769 0.987051 Al\n0.682280 0.669511 0.653718 Al\n0.987231 0.317720 0.320384 Al\n0.012769 0.682280 0.820384 Al\n0.671842 0.668078 0.291950 In\n0.668078 0.996237 0.125284 In\n0.996237 0.328158 0.958617 In\n0.003763 0.671842 0.458617 In\n0.331922 0.003763 0.625284 In\n0.328158 0.331922 0.791950 In\n0.961298 0.330177 0.809691 S\n0.294655 0.002086 0.113826 S\n0.366620 0.334386 0.940182 S\n0.002086 0.707430 0.947160 S\n0.330177 0.368879 0.643024 S\n0.967766 0.633380 0.606848 S\n0.997914 0.292570 0.447160 S\n0.633380 0.665614 0.440182 S\n0.669823 0.631121 0.143024 S\n0.292570 0.294655 0.280493 S\n0.631121 0.961298 0.976357 S\n0.707430 0.705345 0.780493 S\n0.334386 0.967766 0.773515 S\n0.368879 0.038702 0.476357 S\n0.705345 0.997914 0.613826 S\n0.038702 0.669823 0.309691 S\n0.032234 0.366620 0.106848 S\n0.665614 0.032234 0.273515 S\n",
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{
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"structure_string": "Cs1 Mg15\n1.0\n3.317234 -5.745617 0.000000\n3.317234 5.745617 0.000000\n0.000000 0.000000 10.776884\nCs Mg\n1 15\ndirect\n0.666667 0.333333 0.000000 Cs\n0.666667 0.333333 0.500000 Mg\n0.169716 0.339431 0.000000 Mg\n0.164981 0.329961 0.500000 Mg\n0.169716 0.830284 0.000000 Mg\n0.164981 0.835019 0.500000 Mg\n0.660569 0.830284 0.000000 Mg\n0.670039 0.835019 0.500000 Mg\n0.011296 0.505648 0.267138 Mg\n0.011296 0.505648 0.732862 Mg\n0.494352 0.505648 0.267138 Mg\n0.494352 0.505648 0.732862 Mg\n0.494352 0.988704 0.267138 Mg\n0.494352 0.988704 0.732862 Mg\n0.000000 0.000000 0.247183 Mg\n0.000000 0.000000 0.752817 Mg\n",
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{
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"structure_string": "K2 Ce2 P2 C2 O14\n1.0\n7.092321 0.000000 0.000000\n0.000000 5.818369 0.000000\n0.000000 0.086244 10.193922\nK Ce P C O\n2 2 2 2 14\ndirect\n0.543098 0.750984 0.781193 K\n0.043098 0.249016 0.218807 K\n0.225037 0.218664 0.650258 Ce\n0.725037 0.781336 0.349742 Ce\n0.732778 0.281243 0.564641 P\n0.232778 0.718757 0.435359 P\n0.267599 0.274428 0.915888 C\n0.767599 0.725572 0.084112 C\n0.776849 0.694191 0.964630 O\n0.261578 0.069253 0.858256 O\n0.260927 0.446279 0.826541 O\n0.908980 0.230189 0.650228 O\n0.552409 0.217398 0.642588 O\n0.245600 0.863248 0.563530 O\n0.727296 0.541874 0.527217 O\n0.227296 0.458126 0.472783 O\n0.745600 0.136752 0.436470 O\n0.052409 0.782602 0.357412 O\n0.408980 0.769811 0.349772 O\n0.760927 0.553721 0.173459 O\n0.761578 0.930747 0.141744 O\n0.276849 0.305809 0.035370 O\n",
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]
}