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{
"id": "mp-27747",
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"structure_string": "Pd4 I8\n1.0\n8.977339 0.000000 0.000000\n0.000000 7.088158 0.000000\n0.000000 1.758552 6.890890\nPd I\n4 8\ndirect\n0.369096 0.222153 0.001357 Pd\n0.869096 0.777847 0.498643 Pd\n0.630904 0.777847 0.998643 Pd\n0.130904 0.222153 0.501357 Pd\n0.922644 0.013703 0.724014 I\n0.422644 0.986297 0.775986 I\n0.077356 0.986297 0.275986 I\n0.577356 0.013703 0.224014 I\n0.673892 0.565966 0.743164 I\n0.173892 0.434034 0.756836 I\n0.326108 0.434034 0.256836 I\n0.826108 0.565966 0.243164 I\n",
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{
"id": "mp-1185628",
"created_at": "2022-09-04T14:39:19.807243Z",
"structure_string": "Mg149 Sb1\n1.0\n13.844853 -7.993333 -0.000000\n0.000000 15.986668 -0.000000\n-0.000000 0.000000 15.623937\nMg Sb\n149 1\ndirect\n0.798778 0.001269 0.000000 Mg\n0.202491 0.001269 0.000000 Mg\n0.799965 0.200035 0.000000 Mg\n0.400071 0.200035 0.000000 Mg\n0.600139 0.200279 0.000000 Mg\n0.998731 0.201222 0.000000 Mg\n0.202491 0.201222 0.000000 Mg\n0.199474 0.398948 0.000000 Mg\n0.600139 0.399860 0.000000 Mg\n0.799721 0.399860 0.000000 Mg\n0.000204 0.400801 0.000000 Mg\n0.400597 0.400802 0.000000 Mg\n0.000204 0.599403 0.000000 Mg\n0.599198 0.599403 0.000000 Mg\n0.799965 0.599930 0.000000 Mg\n0.200175 0.600087 0.000000 Mg\n0.399913 0.600088 0.000000 Mg\n0.998731 0.797509 0.000000 Mg\n0.798778 0.797509 0.000000 Mg\n0.399913 0.799825 0.000000 Mg\n0.199474 0.800526 0.000000 Mg\n0.601053 0.800526 0.000000 Mg\n0.599198 0.999795 0.000000 Mg\n0.400597 0.999796 0.000000 Mg\n0.266540 0.332763 0.166171 Mg\n0.066224 0.332764 0.166171 Mg\n0.667236 0.733460 0.166171 Mg\n0.066224 0.733460 0.166171 Mg\n0.266540 0.933776 0.166171 Mg\n0.667236 0.933776 0.166171 Mg\n0.466778 0.133354 0.166287 Mg\n0.666576 0.133354 0.166287 Mg\n0.866646 0.333424 0.166287 Mg\n0.466778 0.333424 0.166287 Mg\n0.666576 0.533222 0.166287 Mg\n0.866646 0.533222 0.166287 Mg\n0.266553 0.533104 0.166363 Mg\n0.266553 0.733447 0.166363 Mg\n0.466896 0.733447 0.166363 Mg\n0.666667 0.333333 0.166445 Mg\n0.066821 0.533411 0.166430 Mg\n0.466589 0.533411 0.166430 Mg\n0.466589 0.933179 0.166430 Mg\n0.866343 0.133657 0.167294 Mg\n0.267315 0.133657 0.167294 Mg\n0.866343 0.732685 0.167294 Mg\n0.066839 0.133677 0.168351 Mg\n0.866322 0.933160 0.168351 Mg\n0.066839 0.933161 0.168351 Mg\n0.199850 0.399699 0.332775 Mg\n0.600301 0.800150 0.332775 Mg\n0.199850 0.800150 0.332775 Mg\n-0.000000 -0.000000 0.333115 Mg\n0.400023 0.200012 0.333055 Mg\n0.799988 0.200012 0.333055 Mg\n0.799988 0.599977 0.333055 Mg\n0.600129 0.200257 0.332968 Mg\n0.799743 0.399871 0.332968 Mg\n0.600129 0.399872 0.332968 Mg\n0.399857 0.999983 0.333147 Mg\n0.600126 0.999983 0.333147 Mg\n0.000017 0.399874 0.333147 Mg\n0.399857 0.399874 0.333147 Mg\n0.000017 0.600143 0.333147 Mg\n0.600126 0.600143 0.333147 Mg\n0.399886 0.600113 0.333001 Mg\n0.200226 0.600113 0.333001 Mg\n0.399886 0.799774 0.333001 Mg\n0.800153 0.000077 0.333989 Mg\n0.199925 0.000077 0.333989 Mg\n0.199925 0.199848 0.333989 Mg\n0.999923 0.199848 0.333989 Mg\n0.999923 0.800076 0.333989 Mg\n0.800153 0.800076 0.333989 Mg\n0.066487 0.132973 0.500000 Mg\n0.666496 0.133155 0.500000 Mg\n0.466660 0.133156 0.500000 Mg\n0.266647 0.133324 0.500000 Mg\n0.866676 0.133324 0.500000 Mg\n0.266604 0.333275 0.500000 Mg\n0.066672 0.333276 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466660 0.333504 0.500000 Mg\n0.866844 0.333504 0.500000 Mg\n0.666496 0.533340 0.500000 Mg\n0.866844 0.533341 0.500000 Mg\n0.266590 0.533179 0.500000 Mg\n0.066690 0.533344 0.500000 Mg\n0.466655 0.533344 0.500000 Mg\n0.866676 0.733353 0.500000 Mg\n0.466821 0.733410 0.500000 Mg\n0.266590 0.733410 0.500000 Mg\n0.666725 0.733397 0.500000 Mg\n0.066672 0.733397 0.500000 Mg\n0.466655 0.933310 0.500000 Mg\n0.266604 0.933328 0.500000 Mg\n0.666725 0.933328 0.500000 Mg\n0.867027 0.933513 0.500000 Mg\n0.066487 0.933513 0.500000 Mg\n0.800153 0.000077 0.666011 Mg\n0.199925 0.000077 0.666011 Mg\n0.199925 0.199848 0.666011 Mg\n0.999923 0.199848 0.666011 Mg\n0.999923 0.800076 0.666011 Mg\n0.800153 0.800076 0.666011 Mg\n0.399886 0.600113 0.666999 Mg\n0.200226 0.600113 0.666999 Mg\n0.399886 0.799774 0.666999 Mg\n0.399857 0.999983 0.666853 Mg\n0.600126 0.999983 0.666853 Mg\n0.000017 0.399874 0.666853 Mg\n0.399857 0.399874 0.666853 Mg\n0.000017 0.600143 0.666853 Mg\n0.600126 0.600143 0.666853 Mg\n0.600129 0.200257 0.667031 Mg\n0.799743 0.399871 0.667031 Mg\n0.600129 0.399872 0.667031 Mg\n0.400023 0.200012 0.666945 Mg\n0.799988 0.200012 0.666945 Mg\n0.799988 0.599977 0.666945 Mg\n-0.000000 -0.000000 0.666885 Mg\n0.199850 0.399699 0.667225 Mg\n0.600301 0.800150 0.667225 Mg\n0.199850 0.800150 0.667225 Mg\n0.066839 0.133677 0.831649 Mg\n0.866322 0.933160 0.831649 Mg\n0.066839 0.933161 0.831649 Mg\n0.866343 0.133657 0.832706 Mg\n0.267315 0.133657 0.832706 Mg\n0.866343 0.732685 0.832706 Mg\n0.066821 0.533411 0.833570 Mg\n0.466589 0.533411 0.833570 Mg\n0.466589 0.933179 0.833570 Mg\n0.666667 0.333333 0.833555 Mg\n0.266553 0.533104 0.833637 Mg\n0.266553 0.733447 0.833637 Mg\n0.466896 0.733447 0.833637 Mg\n0.466778 0.133354 0.833713 Mg\n0.666576 0.133354 0.833713 Mg\n0.866646 0.333424 0.833713 Mg\n0.466778 0.333424 0.833713 Mg\n0.666576 0.533222 0.833713 Mg\n0.866646 0.533222 0.833713 Mg\n0.266540 0.332763 0.833829 Mg\n0.066224 0.332764 0.833829 Mg\n0.667236 0.733460 0.833829 Mg\n0.066224 0.733460 0.833829 Mg\n0.266540 0.933776 0.833829 Mg\n0.667236 0.933776 0.833829 Mg\n-0.000000 -0.000000 0.000000 Sb\n",
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"elements": [
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"density": 1.7974463059612154,
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"volume": 3458.093917007707,
"volume_molar": 13.88341888634678,
"formula_full": "Mg149 Sb1",
"formula_reduced": "Mg149Sb",
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"energy": -247.0578695,
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"spacegroup": 187
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{
"id": "mp-1016058",
"created_at": "2022-09-04T14:39:09.943649Z",
"structure_string": "Cr4 N8\n1.0\n-2.797054 4.588379 5.468736\n2.797054 -4.588379 5.468736\n2.797054 4.588379 -5.468736\nCr N\n4 8\ndirect\n0.755533 0.900271 0.853631 Cr\n0.244467 0.098098 0.144738 Cr\n0.453360 0.598098 0.853631 Cr\n0.546640 0.400271 0.144738 Cr\n0.659341 0.691814 0.500646 N\n0.340659 0.841305 0.032473 N\n0.308832 0.341305 0.500646 N\n0.691168 0.191814 0.032473 N\n0.658848 0.738676 0.897524 N\n0.341152 0.238676 0.079828 N\n0.000000 0.974416 0.974416 N\n0.500000 0.474416 0.974416 N\n",
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"density": 1.8929692574656924,
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"formula_full": "Cr4 N8",
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"spacegroup": 46
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{
"id": "mp-1183188",
"created_at": "2022-09-04T14:39:30.966629Z",
"structure_string": "Al2 Tc6\n1.0\n2.708800 -4.691779 0.000000\n2.708800 4.691779 0.000000\n0.000000 0.000000 4.565021\nAl Tc\n2 6\ndirect\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.170878 0.341757 0.250000 Tc\n0.658243 0.829122 0.250000 Tc\n0.170878 0.829122 0.250000 Tc\n0.829122 0.658243 0.750000 Tc\n0.341757 0.170878 0.750000 Tc\n0.829122 0.170878 0.750000 Tc\n",
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{
"id": "mp-574498",
"created_at": "2022-09-04T14:40:22.434013Z",
"structure_string": "Cs6 Bi4\n1.0\n5.299366 5.128676 0.000000\n-5.299366 5.128676 0.000000\n0.000000 2.563995 9.993599\nCs Bi\n6 4\ndirect\n0.839797 0.160203 0.750000 Cs\n0.759091 0.663481 0.015389 Cs\n0.160203 0.839797 0.250000 Cs\n0.663481 0.759091 0.515389 Cs\n0.336519 0.240909 0.484611 Cs\n0.240909 0.336519 0.984611 Cs\n0.122388 0.687920 0.660848 Bi\n0.877612 0.312080 0.339152 Bi\n0.687920 0.122388 0.160848 Bi\n0.312080 0.877612 0.839152 Bi\n",
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{
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{
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"structure_string": "Cs1 Se1\n1.0\n4.358173 0.000000 0.000000\n0.000000 4.358173 0.000000\n0.000000 0.000000 4.358173\nCs Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Se\n",
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{
"id": "mp-16718",
"created_at": "2022-09-04T14:40:22.536596Z",
"structure_string": "Al12 Tc2\n1.0\n3.302881 -3.818059 0.000000\n3.302881 3.818059 0.000000\n0.000000 0.000000 9.019944\nAl Tc\n12 2\ndirect\n0.676016 0.323984 0.000000 Al\n0.323984 0.676016 0.500000 Al\n0.323984 0.676016 0.000000 Al\n0.676016 0.323984 0.500000 Al\n0.133474 0.133474 0.600338 Al\n0.866526 0.866526 0.100338 Al\n0.133474 0.133474 0.899662 Al\n0.866526 0.866526 0.399662 Al\n0.028592 0.389867 0.250000 Al\n0.971408 0.610133 0.750000 Al\n0.389867 0.028592 0.250000 Al\n0.610133 0.971408 0.750000 Al\n0.543978 0.543978 0.250000 Tc\n0.456022 0.456022 0.750000 Tc\n",
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{
"id": "mp-1214861",
"created_at": "2022-09-04T14:40:23.013384Z",
"structure_string": "Al2 H12\n1.0\n5.457904 2.715879 0.000000\n-5.457904 2.715879 0.000000\n0.000000 0.183274 17.209803\nAl H\n2 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.004693 0.132693 0.250095 H\n0.995307 0.867307 0.749905 H\n0.677706 0.284421 0.997488 H\n0.867307 0.995307 0.249905 H\n0.322294 0.715579 0.002512 H\n0.132693 0.004693 0.750095 H\n0.748348 0.498555 0.370855 H\n0.715579 0.322294 0.502512 H\n0.251652 0.501445 0.629145 H\n0.284421 0.677706 0.497488 H\n0.501445 0.251652 0.129145 H\n0.498555 0.748348 0.870855 H\n",
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{
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"structure_string": "Eu2 Au6\n1.0\n3.268458 -5.661135 0.000000\n3.268458 5.661135 0.000000\n0.000000 0.000000 4.910395\nEu Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n0.152103 0.304206 0.250000 Au\n0.695794 0.847897 0.250000 Au\n0.152103 0.847897 0.250000 Au\n0.847897 0.695794 0.750000 Au\n0.304206 0.152103 0.750000 Au\n0.847897 0.152103 0.750000 Au\n",
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