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{
"id": "mp-1221253",
"created_at": "2022-09-04T14:42:54.400670Z",
"structure_string": "Na3 Ho1 Ti2 Nb2 O12\n1.0\n5.440655 0.000000 0.000000\n0.073912 5.595423 0.000000\n0.005491 0.015192 7.770739\nNa Ho Ti Nb O\n3 1 2 2 12\ndirect\n0.491079 0.530675 0.748360 Na\n0.002684 0.020696 0.749919 Na\n0.508568 0.461685 0.250247 Na\n0.990075 0.933643 0.250220 Ho\n0.488684 0.982990 0.007337 Ti\n0.003823 0.476607 0.493291 Ti\n0.493769 0.992864 0.511329 Nb\n0.002718 0.477713 0.989061 Nb\n0.568937 0.983672 0.753210 O\n0.919331 0.488230 0.747054 O\n0.399477 0.028431 0.246553 O\n0.077527 0.533008 0.253086 O\n0.204898 0.804322 0.975578 O\n0.293216 0.303455 0.537187 O\n0.806745 0.209051 0.445944 O\n0.718853 0.733851 0.053165 O\n0.804607 0.206279 0.054891 O\n0.722942 0.730994 0.447244 O\n0.202399 0.802652 0.525766 O\n0.299666 0.299180 0.960556 O\n",
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{
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"structure_string": "Ba6 V2 O10\n1.0\n-3.710745 3.710745 5.943384\n3.710745 -3.710745 5.943384\n3.710745 3.710745 -5.943384\nBa V O\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.180610 0.680610 0.861220 Ba\n0.819390 0.319390 0.138780 Ba\n0.680610 0.819390 0.500000 Ba\n0.319390 0.180610 0.500000 Ba\n0.750000 0.250000 0.500000 V\n0.250000 0.750000 0.500000 V\n0.797748 0.297748 0.778348 O\n0.202252 0.702252 0.221652 O\n0.519401 0.019401 0.221652 O\n0.297748 0.519401 0.500000 O\n0.980599 0.202252 0.500000 O\n0.480599 0.980599 0.778348 O\n0.702252 0.480599 0.500000 O\n0.019401 0.797748 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 18,
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"formula_full": "Ba6 V2 O10",
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"spacegroup": 140
},
{
"id": "mp-19033",
"created_at": "2022-09-04T14:42:54.403489Z",
"structure_string": "W4 O12\n1.0\n5.358977 0.000000 0.000000\n0.000000 5.414798 0.000000\n0.000000 0.123255 7.723958\nW O\n4 12\ndirect\n0.756011 0.251188 0.230313 W\n0.256011 0.748812 0.269687 W\n0.243989 0.748812 0.769687 W\n0.743989 0.251188 0.730313 W\n0.528128 0.529834 0.723369 O\n0.196537 0.749435 0.504453 O\n0.471872 0.470166 0.276631 O\n0.528317 0.973068 0.276712 O\n0.303463 0.749435 0.004453 O\n0.471683 0.026932 0.723288 O\n0.971872 0.529834 0.223369 O\n0.028317 0.026932 0.223288 O\n0.971683 0.973068 0.776712 O\n0.028128 0.470166 0.776631 O\n0.803463 0.250565 0.495547 O\n0.696537 0.250565 0.995547 O\n",
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"elements": [
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],
"chemical_system": "O-W",
"density": 6.870526649906048,
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"volume": 224.13209807460018,
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"formula_full": "W4 O12",
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"energy": -146.14587542,
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"spacegroup": 14
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{
"id": "mp-1209755",
"created_at": "2022-09-04T14:42:54.404880Z",
"structure_string": "Th8 Cr16 O80\n1.0\n9.543639 0.000000 0.000000\n0.000000 12.892238 0.000000\n0.000000 11.590038 13.236087\nTh Cr O\n8 16 80\ndirect\n0.665954 0.001827 0.148075 Th\n0.334046 0.998173 0.851925 Th\n0.165954 0.998173 0.351925 Th\n0.834046 0.001827 0.648075 Th\n0.756208 0.530956 0.106246 Th\n0.243792 0.469044 0.893754 Th\n0.256208 0.469044 0.393754 Th\n0.743792 0.530956 0.606246 Th\n0.480701 0.732800 0.138983 Cr\n0.519299 0.267200 0.861017 Cr\n0.980701 0.267200 0.361017 Cr\n0.019299 0.732800 0.638983 Cr\n0.750239 0.950606 0.390735 Cr\n0.249761 0.049394 0.609265 Cr\n0.250239 0.049394 0.109265 Cr\n0.749761 0.950606 0.890735 Cr\n0.959439 0.719925 0.355589 Cr\n0.040561 0.280075 0.644411 Cr\n0.459439 0.280075 0.144411 Cr\n0.540561 0.719925 0.855589 Cr\n0.862103 0.341098 0.007902 Cr\n0.137897 0.658902 0.992098 Cr\n0.362103 0.658902 0.492098 Cr\n0.637897 0.341098 0.507902 Cr\n0.165797 0.957364 0.090958 O\n0.834203 0.042636 0.909042 O\n0.665797 0.042636 0.409042 O\n0.334203 0.957364 0.590958 O\n0.843123 0.935067 0.072433 O\n0.156877 0.064933 0.927567 O\n0.343123 0.064933 0.427567 O\n0.656877 0.935067 0.572433 O\n0.559730 0.203182 0.118419 O\n0.440270 0.796818 0.881581 O\n0.059730 0.796818 0.381581 O\n0.940270 0.203182 0.618419 O\n0.672847 0.967943 0.296872 O\n0.327153 0.032057 0.703128 O\n0.172847 0.032057 0.203128 O\n0.827153 0.967943 0.796872 O\n0.869183 0.639988 0.176379 O\n0.130817 0.360012 0.823621 O\n0.369183 0.360012 0.323621 O\n0.630817 0.639988 0.676379 O\n0.572564 0.403897 0.275614 O\n0.427436 0.596103 0.724386 O\n0.072564 0.596103 0.224386 O\n0.927436 0.403897 0.775614 O\n0.391804 0.843865 0.033521 O\n0.608196 0.156135 0.966479 O\n0.891804 0.156135 0.466479 O\n0.108196 0.843865 0.533521 O\n0.338847 0.830612 0.423866 O\n0.661153 0.169388 0.576134 O\n0.838847 0.169388 0.076134 O\n0.161153 0.830612 0.923866 O\n0.739962 0.426022 0.411943 O\n0.260038 0.573978 0.588057 O\n0.239962 0.573978 0.088057 O\n0.760038 0.426022 0.911943 O\n0.970254 0.614698 0.033754 O\n0.029746 0.385302 0.966246 O\n0.470254 0.385302 0.466246 O\n0.529746 0.614698 0.533754 O\n0.606209 0.817449 0.145698 O\n0.393791 0.182551 0.854302 O\n0.106209 0.182551 0.354302 O\n0.893791 0.817449 0.645698 O\n0.555770 0.616124 0.136998 O\n0.444230 0.383876 0.863002 O\n0.055770 0.383876 0.363002 O\n0.944230 0.616124 0.636998 O\n0.417551 0.994071 0.141472 O\n0.582449 0.005929 0.858528 O\n0.917551 0.005929 0.358528 O\n0.082449 0.994071 0.641472 O\n0.855368 0.611547 0.454785 O\n0.144632 0.388453 0.545215 O\n0.355368 0.388453 0.045215 O\n0.644632 0.611547 0.954785 O\n0.877540 0.349668 0.260577 O\n0.122460 0.650332 0.739423 O\n0.377540 0.650332 0.239423 O\n0.622460 0.349668 0.760577 O\n0.828676 0.380671 0.080049 O\n0.171324 0.619329 0.919951 O\n0.328676 0.619329 0.419951 O\n0.671324 0.380671 0.580049 O\n0.614389 0.759595 0.301166 O\n0.385611 0.240405 0.698834 O\n0.114389 0.240405 0.198834 O\n0.885611 0.759595 0.801166 O\n0.860361 0.837875 0.253368 O\n0.139639 0.162125 0.746632 O\n0.360361 0.162125 0.246632 O\n0.639639 0.837875 0.753368 O\n0.564297 0.366039 0.163192 O\n0.435703 0.633961 0.836808 O\n0.064297 0.633961 0.336808 O\n0.935703 0.366039 0.663192 O\n0.747687 0.784645 0.496652 O\n0.252313 0.215355 0.503348 O\n0.247687 0.215355 0.003348 O\n0.752313 0.784645 0.996652 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Th",
"density": 4.046132230247239,
"density_atomic": 0.06386036679396434,
"volume": 1628.5531264726371,
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"formula_full": "Th8 Cr16 O80",
"formula_reduced": "ThCr2O10",
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{
"id": "mp-675248",
"created_at": "2022-09-04T14:42:54.408361Z",
"structure_string": "Sr4 Bi14 O25\n1.0\n3.700335 0.000000 0.000000\n-0.940052 10.641946 0.000000\n-0.545740 -5.122695 21.700223\nSr Bi O\n4 14 25\ndirect\n0.460407 0.002907 0.836110 Sr\n0.931893 0.965227 0.678560 Sr\n0.347525 0.012340 0.444498 Sr\n0.321665 0.976131 0.294853 Sr\n0.040736 0.034812 0.989486 Bi\n0.635224 0.352383 0.957278 Bi\n0.052988 0.300370 0.788848 Bi\n0.868144 0.697950 0.877133 Bi\n0.490039 0.228023 0.616854 Bi\n0.355107 0.663851 0.712191 Bi\n0.951557 0.302362 0.404763 Bi\n0.968702 0.497989 0.569233 Bi\n0.628140 0.746789 0.529591 Bi\n0.802278 0.046947 0.158812 Bi\n0.288404 0.505710 0.241586 Bi\n0.153373 0.388550 0.093356 Bi\n0.752753 0.682214 0.166125 Bi\n0.225561 0.688470 0.011075 Bi\n0.583827 0.123339 0.952803 O\n0.026738 0.556555 0.345749 O\n0.976526 0.102955 0.786447 O\n0.939205 0.898398 0.881817 O\n0.986510 0.269969 0.544780 O\n0.122616 0.329452 0.895014 O\n0.401505 0.937831 0.586881 O\n0.411956 0.867553 0.725932 O\n0.301466 0.104524 0.211885 O\n0.003505 0.217907 0.678509 O\n0.901484 0.184731 0.483079 O\n0.040835 0.951587 0.564444 O\n0.680806 0.569027 0.966814 O\n0.559630 0.362992 0.301989 O\n0.839406 0.969364 0.372295 O\n0.674977 0.554298 0.343983 O\n0.413924 0.192381 0.380238 O\n0.894923 0.328855 0.299773 O\n0.067075 0.180992 0.079237 O\n0.774193 0.885181 0.212297 O\n0.893026 0.861680 0.073083 O\n0.510252 0.508889 0.505873 O\n0.310571 0.655593 0.808992 O\n0.634093 0.876362 0.022848 O\n0.536505 0.432559 0.634237 O\n",
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{
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"structure_string": "Cu1\n1.0\n2.289597 0.000000 0.000000\n0.000000 11.842895 0.000000\n0.000000 4.704599 22.255763\nCu\n1\ndirect\n0.500000 0.500000 0.500000 Cu\n",
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{
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"structure_string": "Y1 Mg14 Co1\n1.0\n6.444898 0.155679 0.000000\n-3.087627 5.347927 0.000000\n0.000000 0.000000 10.215971\nY Mg Co\n1 14 1\ndirect\n0.137169 0.318584 0.125000 Y\n0.168564 0.334281 0.625000 Mg\n0.160984 0.830492 0.625000 Mg\n0.632515 0.304699 0.125000 Mg\n0.662986 0.335804 0.625000 Mg\n0.632515 0.827815 0.125000 Mg\n0.662986 0.827181 0.625000 Mg\n0.338481 0.164474 0.372266 Mg\n0.338481 0.164474 0.877734 Mg\n0.338481 0.674009 0.372266 Mg\n0.338481 0.674009 0.877734 Mg\n0.835760 0.167880 0.386807 Mg\n0.835760 0.167880 0.863193 Mg\n0.866844 0.683423 0.345255 Mg\n0.866844 0.683423 0.904745 Mg\n0.183148 0.841573 0.125000 Co\n",
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{
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"structure_string": "Lu4 Si4 Pd8\n1.0\n5.471947 0.000000 0.000000\n0.000000 6.993252 0.000000\n0.000000 0.000000 7.212624\nLu Si Pd\n4 4 8\ndirect\n0.356973 0.750000 0.026790 Lu\n0.143027 0.750000 0.526790 Lu\n0.643027 0.250000 0.973210 Lu\n0.856973 0.250000 0.473210 Lu\n0.642096 0.750000 0.378641 Si\n0.857904 0.750000 0.878641 Si\n0.357904 0.250000 0.621359 Si\n0.142096 0.250000 0.121359 Si\n0.905904 0.550737 0.179140 Pd\n0.594096 0.949263 0.679140 Pd\n0.094096 0.050737 0.820860 Pd\n0.405904 0.449263 0.320860 Pd\n0.094096 0.449263 0.820860 Pd\n0.405904 0.050737 0.320860 Pd\n0.905904 0.949263 0.179140 Pd\n0.594096 0.550737 0.679140 Pd\n",
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{
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},
{
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"structure_string": "Rb2 Mg4\n1.0\n1.922503 -13.625189 0.000000\n1.922503 13.625189 0.000000\n0.000000 0.000000 4.832347\nRb Mg\n2 4\ndirect\n0.327153 0.672847 0.750000 Rb\n0.672847 0.327153 0.250000 Rb\n0.548776 0.451224 0.750000 Mg\n0.957499 0.042501 0.750000 Mg\n0.042501 0.957499 0.250000 Mg\n0.451224 0.548776 0.250000 Mg\n",
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"elements": [
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],
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"volume_molar": 25.409570344207246,
"formula_full": "Rb2 Mg4",
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"spacegroup": 63
},
{
"id": "mp-772191",
"created_at": "2022-09-04T14:42:54.570967Z",
"structure_string": "Tm6 Te3 O18\n1.0\n4.552532 -7.885217 0.000000\n4.552532 7.885217 0.000000\n0.000000 0.000000 5.112770\nTm Te O\n6 3 18\ndirect\n0.000000 0.624244 0.500000 Tm\n0.000000 0.287273 0.000000 Tm\n0.375756 0.375756 0.500000 Tm\n0.287273 0.000000 0.000000 Tm\n0.712727 0.712727 0.000000 Tm\n0.624244 0.000000 0.500000 Tm\n0.333333 0.666667 0.005519 Te\n0.000000 0.000000 0.500000 Te\n0.666667 0.333333 0.994481 Te\n0.083066 0.880180 0.287364 O\n0.222054 0.759788 0.789163 O\n0.131119 0.542437 0.222198 O\n0.411319 0.868881 0.222198 O\n0.240212 0.462266 0.789163 O\n0.119820 0.202886 0.287364 O\n0.202886 0.119820 0.712636 O\n0.537734 0.777946 0.789163 O\n0.457563 0.588681 0.222198 O\n0.797114 0.916934 0.287364 O\n0.462266 0.240212 0.210837 O\n0.588681 0.457563 0.777802 O\n0.542437 0.131119 0.777802 O\n0.777946 0.537734 0.210837 O\n0.916934 0.797114 0.712636 O\n0.759788 0.222054 0.210837 O\n0.868881 0.411319 0.777802 O\n0.880180 0.083066 0.712636 O\n",
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"elements": [
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],
"chemical_system": "O-Te-Tm",
"density": 7.619737202401602,
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"formula_full": "Tm6 Te3 O18",
"formula_reduced": "Tm2TeO6",
"formula_anonymous": "AB2C6",
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},
{
"id": "mp-1199092",
"created_at": "2022-09-04T14:42:54.580590Z",
"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.573262 0.000000 -1.458265\n-4.546423 0.000000 -6.859903\n0.000000 16.096454 0.000000\nZn P H C N Cl O\n4 4 20 4 4 4 12\ndirect\n0.579522 0.172190 0.179085 Zn\n0.920478 0.327810 0.679085 Zn\n0.420478 0.827810 0.820915 Zn\n0.079522 0.672190 0.320915 Zn\n0.959688 0.914469 0.166594 P\n0.540312 0.585531 0.666593 P\n0.040312 0.085531 0.833407 P\n0.459688 0.414469 0.333406 P\n0.527338 0.584239 0.137654 H\n0.972662 0.915761 0.637654 H\n0.472662 0.415761 0.862346 H\n0.027338 0.084239 0.362346 H\n0.336313 0.725080 0.149349 H\n0.163687 0.774920 0.649349 H\n0.663687 0.274920 0.850651 H\n0.836313 0.225080 0.350651 H\n0.341984 0.630797 0.057499 H\n0.158016 0.869203 0.557499 H\n0.658016 0.369203 0.942501 H\n0.841984 0.130797 0.442501 H\n0.850664 0.758790 0.036226 H\n0.649336 0.741210 0.536226 H\n0.149336 0.241210 0.963774 H\n0.350664 0.258790 0.463774 H\n0.654021 0.912217 0.045781 H\n0.845979 0.587783 0.545781 H\n0.345979 0.087783 0.954219 H\n0.154021 0.412217 0.454219 H\n0.728115 0.816411 0.079677 C\n0.771885 0.683589 0.579677 C\n0.271885 0.183589 0.920323 C\n0.228115 0.316411 0.420323 C\n0.468605 0.681376 0.108214 N\n0.031395 0.818624 0.608214 N\n0.531395 0.318624 0.891786 N\n0.968605 0.181376 0.391786 N\n0.797323 0.370273 0.084930 Cl\n0.702677 0.129727 0.584930 Cl\n0.202677 0.629727 0.915070 Cl\n0.297323 0.870273 0.415070 Cl\n0.233584 0.024280 0.124388 O\n0.266416 0.475720 0.624388 O\n0.766416 0.975720 0.875612 O\n0.733584 0.524280 0.375612 O\n0.519645 0.262629 0.287731 O\n0.980355 0.237371 0.787731 O\n0.480355 0.737371 0.712269 O\n0.019645 0.762629 0.212269 O\n0.794899 0.010932 0.220806 O\n0.705101 0.489068 0.720806 O\n0.205101 0.989068 0.779194 O\n0.294899 0.510932 0.279194 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-H-N-O-P-Zn",
"density": 2.289972834868063,
"density_atomic": 0.08500929441377962,
"volume": 611.6978191454208,
"volume_molar": 7.084096864382206,
"formula_full": "Zn4 P4 H20 C4 N4 Cl4 O12",
"formula_reduced": "ZnPH5CNClO3",
"formula_anonymous": "ABCDEF3G5",
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"updated_at": "2021-11-28T01:36:02.621000Z",
"spacegroup": 14
}
]
}