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{
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{
"id": "mp-1204261",
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"structure_string": "Ru4 N12 Cl16 O8\n1.0\n6.546545 0.000000 0.000000\n0.000000 11.065117 0.000000\n0.000000 3.411477 15.303996\nRu N Cl O\n4 12 16 8\ndirect\n0.161616 0.732303 0.087254 Ru\n0.661616 0.267697 0.412746 Ru\n0.838384 0.267697 0.912746 Ru\n0.338384 0.732303 0.587254 Ru\n0.994242 0.588524 0.146095 N\n0.494242 0.411476 0.353905 N\n0.005758 0.411476 0.853905 N\n0.505758 0.588524 0.646095 N\n0.400312 0.950155 0.356658 N\n0.900312 0.049845 0.143342 N\n0.599688 0.049845 0.643342 N\n0.099688 0.950155 0.856658 N\n0.836883 0.691903 0.434615 N\n0.336883 0.308097 0.065385 N\n0.163117 0.308097 0.565385 N\n0.663117 0.691903 0.934615 N\n0.437462 0.591048 0.122403 Cl\n0.937462 0.408952 0.377597 Cl\n0.562538 0.408952 0.877597 Cl\n0.062538 0.591048 0.622403 Cl\n0.181808 0.771043 0.228546 Cl\n0.681808 0.228957 0.271454 Cl\n0.818192 0.228957 0.771454 Cl\n0.318192 0.771043 0.728546 Cl\n0.116330 0.662089 0.958287 Cl\n0.616330 0.337911 0.541713 Cl\n0.883670 0.337911 0.041713 Cl\n0.383670 0.662089 0.458287 Cl\n0.856256 0.840499 0.062330 Cl\n0.356256 0.159501 0.437670 Cl\n0.143744 0.159501 0.937670 Cl\n0.643744 0.840499 0.562330 Cl\n0.312784 0.854916 0.037504 O\n0.812784 0.145084 0.462496 O\n0.687216 0.145084 0.962496 O\n0.187216 0.854916 0.537504 O\n0.902070 0.504674 0.181891 O\n0.402070 0.495326 0.318109 O\n0.097930 0.495326 0.818109 O\n0.597930 0.504674 0.681891 O\n",
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"elements": [
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"density_atomic": 0.036081699055879955,
"volume": 1108.595244865042,
"volume_molar": 16.690291526109878,
"formula_full": "Ru4 N12 Cl16 O8",
"formula_reduced": "RuN3(Cl2O)2",
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"energy_uncorrected": -170.71837186,
"band_gap": 0.1358000000000001,
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"updated_at": "2021-11-28T01:36:53.524000Z",
"spacegroup": 14
},
{
"id": "mp-706284",
"created_at": "2022-09-04T14:41:30.588770Z",
"structure_string": "Zn2 H40 S4 N4 O28\n1.0\n12.596225 0.000000 0.000000\n0.000000 6.282919 0.000000\n0.000000 2.653741 8.878697\nZn H S N O\n2 40 4 4 28\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.166088 0.803289 0.560401 H\n0.666088 0.196711 0.939599 H\n0.833912 0.196711 0.439599 H\n0.333912 0.803289 0.060401 H\n0.196715 0.606855 0.726060 H\n0.696715 0.393145 0.773940 H\n0.803285 0.393145 0.273940 H\n0.303285 0.606855 0.226060 H\n0.163756 0.534066 0.570950 H\n0.663756 0.465934 0.929050 H\n0.836244 0.465934 0.429050 H\n0.336244 0.534066 0.070950 H\n0.069698 0.638769 0.664138 H\n0.569698 0.361231 0.835862 H\n0.930302 0.361231 0.335862 H\n0.430302 0.638769 0.164138 H\n0.408220 0.680075 0.715473 H\n0.908220 0.319925 0.784527 H\n0.591780 0.319925 0.284527 H\n0.091780 0.680075 0.215473 H\n0.374775 0.910110 0.745818 H\n0.874775 0.089890 0.754182 H\n0.625225 0.089890 0.254182 H\n0.125225 0.910110 0.245818 H\n0.402777 0.055311 0.229881 H\n0.902777 0.944689 0.270119 H\n0.597223 0.944689 0.770119 H\n0.097223 0.055311 0.729881 H\n0.316590 0.989009 0.358738 H\n0.816590 0.010991 0.141262 H\n0.683410 0.010991 0.641262 H\n0.183410 0.989009 0.858738 H\n0.560127 0.656585 0.410580 H\n0.060127 0.343415 0.089420 H\n0.439873 0.343415 0.589420 H\n0.939873 0.656585 0.910580 H\n0.645250 0.671261 0.532226 H\n0.145250 0.328739 0.967774 H\n0.354750 0.328739 0.467774 H\n0.854750 0.671261 0.032226 H\n0.362156 0.260358 0.907129 S\n0.862156 0.739642 0.592871 S\n0.637844 0.739642 0.092871 S\n0.137844 0.260358 0.407129 S\n0.149392 0.646335 0.631190 N\n0.649392 0.353665 0.868810 N\n0.850608 0.353665 0.368810 N\n0.350608 0.646335 0.131190 N\n0.269981 0.410574 0.911112 O\n0.769981 0.589426 0.588888 O\n0.730019 0.589426 0.088888 O\n0.230019 0.410574 0.411112 O\n0.422550 0.214599 0.049351 O\n0.922550 0.785401 0.450649 O\n0.577450 0.785401 0.950649 O\n0.077450 0.214599 0.549351 O\n0.432876 0.378652 0.778598 O\n0.932876 0.621348 0.721402 O\n0.567124 0.621348 0.221402 O\n0.067124 0.378652 0.278598 O\n0.321831 0.047984 0.882624 O\n0.821831 0.952016 0.617376 O\n0.678169 0.952016 0.117376 O\n0.178169 0.047984 0.382624 O\n0.388264 0.836729 0.666527 O\n0.888264 0.163271 0.833473 O\n0.611736 0.163271 0.333473 O\n0.111736 0.836729 0.166527 O\n0.390475 0.958587 0.334313 O\n0.890475 0.041413 0.165687 O\n0.609525 0.041413 0.665687 O\n0.109525 0.958587 0.834313 O\n0.568226 0.690965 0.507571 O\n0.068226 0.309035 0.992429 O\n0.431774 0.309035 0.492429 O\n0.931774 0.690965 0.007571 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Zn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-Zn",
"density": 1.8985972452773467,
"density_atomic": 0.1110052443251145,
"volume": 702.6695042583029,
"volume_molar": 5.425095721029384,
"formula_full": "Zn2 H40 S4 N4 O28",
"formula_reduced": "ZnH20S2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy": -428.21566042,
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"updated_at": "2021-11-28T01:35:20.421000Z",
"spacegroup": 14
},
{
"id": "mp-1207133",
"created_at": "2022-09-04T14:45:36.323369Z",
"structure_string": "Sr2 Bi3 Pd3\n1.0\n6.693956 0.000000 0.000000\n0.000000 6.693956 0.000000\n0.000000 0.000000 21.889495\nSr Bi Pd\n2 3 3\ndirect\n0.500000 0.500000 0.762754 Sr\n0.500000 0.500000 0.237246 Sr\n0.500000 0.500000 0.385566 Bi\n0.500000 0.500000 0.614434 Bi\n0.500000 0.500000 0.000000 Bi\n0.500000 0.500000 0.120809 Pd\n0.500000 0.500000 0.879191 Pd\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 8,
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"elements": [
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"Bi",
"Pd"
],
"chemical_system": "Bi-Pd-Sr",
"density": 1.898559252871465,
"density_atomic": 0.008156212606380811,
"volume": 980.8474087275995,
"volume_molar": 73.8350144929857,
"formula_full": "Sr2 Bi3 Pd3",
"formula_reduced": "Sr2(BiPd)3",
"formula_anonymous": "A2B3C3",
"energy": -21.27921862,
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"updated_at": "2021-11-28T01:37:12.084000Z",
"spacegroup": 123
},
{
"id": "mp-1026426",
"created_at": "2022-09-04T14:43:07.589797Z",
"structure_string": "Mg14 B1 C1\n1.0\n6.099005 -0.000000 0.000000\n-3.049503 5.281893 -0.000000\n-0.000000 0.000000 9.858212\nMg B C\n14 1 1\ndirect\n0.166267 0.833133 0.125000 Mg\n0.165201 0.832600 0.625000 Mg\n0.666867 0.333733 0.125000 Mg\n0.667400 0.334799 0.625000 Mg\n0.666867 0.833133 0.125000 Mg\n0.667400 0.832600 0.625000 Mg\n0.327286 0.172714 0.375918 Mg\n0.327286 0.172714 0.874082 Mg\n0.327286 0.654573 0.375918 Mg\n0.327286 0.654573 0.874082 Mg\n0.845427 0.172714 0.375918 Mg\n0.845427 0.172714 0.874082 Mg\n0.833333 0.666667 0.375183 Mg\n0.833333 0.666667 0.874817 Mg\n0.166667 0.333333 0.125000 B\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
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"elements": [
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"B",
"C"
],
"chemical_system": "B-C-Mg",
"density": 1.8985353021387512,
"density_atomic": 0.05038174910089006,
"volume": 317.57531815657705,
"volume_molar": 11.953020424004318,
"formula_full": "Mg14 B1 C1",
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"energy": -31.25510663,
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"updated_at": "2021-11-28T01:36:02.139000Z",
"spacegroup": 187
},
{
"id": "mp-1245205",
"created_at": "2022-09-04T14:44:57.126321Z",
"structure_string": "Na68 O34\n1.0\n12.557668 0.510231 -0.219210\n0.479376 11.847917 0.489468\n-0.199799 0.514099 12.434381\nNa O\n68 34\ndirect\n0.049743 0.837548 0.345194 Na\n0.107365 0.171210 0.671897 Na\n0.011403 0.574965 0.874999 Na\n0.070112 0.111988 0.380623 Na\n0.823414 0.176298 0.879240 Na\n0.589112 0.240226 0.836975 Na\n0.530889 0.615722 0.208027 Na\n0.915163 0.316326 0.278552 Na\n0.902707 0.418483 0.705534 Na\n0.944683 0.369975 0.976516 Na\n0.629708 0.025959 0.608340 Na\n0.410379 0.805124 0.846048 Na\n0.879103 0.133271 0.141554 Na\n0.939188 0.885837 0.141252 Na\n0.284261 0.208244 0.448297 Na\n0.334239 0.647694 0.054387 Na\n0.350436 0.221710 0.939826 Na\n0.626082 0.778912 0.686172 Na\n0.510847 0.977406 0.023558 Na\n0.108913 0.956171 0.596088 Na\n0.433816 0.160224 0.144304 Na\n0.208700 0.646287 0.749164 Na\n0.859670 0.009046 0.699883 Na\n0.809476 0.801314 0.548631 Na\n0.642354 0.914015 0.348069 Na\n0.103289 0.299631 0.112716 Na\n0.975428 0.811233 0.706108 Na\n0.138506 0.178339 0.916315 Na\n0.712210 0.437597 0.246621 Na\n0.094976 0.046141 0.127486 Na\n0.369256 0.908505 0.572903 Na\n0.257951 0.400616 0.257758 Na\n0.046136 0.686761 0.063729 Na\n0.975907 0.011147 0.929907 Na\n0.163367 0.891619 0.862231 Na\n0.005425 0.553465 0.238741 Na\n0.466330 0.404644 0.377886 Na\n0.249846 0.641285 0.308926 Na\n0.823147 0.233340 0.580123 Na\n0.358206 0.071684 0.710848 Na\n0.518255 0.106836 0.355351 Na\n0.950804 0.555511 0.482103 Na\n0.868731 0.995234 0.404905 Na\n0.787567 0.575213 0.052652 Na\n0.111983 0.415381 0.680889 Na\n0.814281 0.827649 0.936316 Na\n0.092551 0.693180 0.537276 Na\n0.258209 0.155267 0.242471 Na\n0.586683 0.664365 0.451858 Na\n0.280214 0.919742 0.075299 Na\n0.472664 0.842671 0.217903 Na\n0.587735 0.270770 0.609512 Na\n0.821788 0.647401 0.731559 Na\n0.352179 0.353982 0.705333 Na\n0.694045 0.848730 0.142641 Na\n0.694384 0.224111 0.364872 Na\n0.437866 0.577540 0.714602 Na\n0.657852 0.977007 0.811198 Na\n0.643608 0.474939 0.646759 Na\n0.756071 0.490192 0.462460 Na\n0.495250 0.450833 0.912532 Na\n0.226356 0.453911 0.924156 Na\n0.675418 0.344617 0.047597 Na\n0.071437 0.387420 0.426443 Na\n0.796368 0.668535 0.270710 Na\n0.474115 0.392950 0.146031 Na\n0.658720 0.119801 0.117161 Na\n0.559974 0.680535 0.989390 Na\n0.259435 0.118015 0.067840 O\n0.978969 0.858233 0.517638 O\n0.514185 0.395828 0.732220 O\n0.983221 0.184847 0.000172 O\n0.631981 0.374018 0.463301 O\n0.980581 0.011097 0.265903 O\n0.223421 0.296942 0.802468 O\n0.495868 0.927221 0.715062 O\n0.121415 0.273686 0.298144 O\n0.075690 0.488904 0.031906 O\n0.690292 0.968302 0.989857 O\n0.544659 0.007310 0.205262 O\n0.789561 0.837514 0.745911 O\n0.139173 0.820184 0.142755 O\n0.626406 0.739764 0.291716 O\n0.696526 0.045434 0.449592 O\n0.431864 0.811377 0.034110 O\n0.101079 0.596414 0.389114 O\n0.244861 0.068430 0.566053 O\n0.375392 0.536732 0.227455 O\n0.348167 0.601735 0.868671 O\n0.032346 0.601173 0.699771 O\n0.617621 0.519133 0.081218 O\n0.038177 0.992533 0.761660 O\n0.515883 0.262773 0.005096 O\n0.985343 0.324493 0.582807 O\n0.758359 0.260401 0.198764 O\n0.799135 0.016441 0.006188 O\n0.098030 0.874297 0.030475 O\n0.861605 0.728057 0.104573 O\n0.717427 0.151119 0.722698 O\n0.866655 0.492789 0.328154 O\n0.717416 0.633527 0.583290 O\n0.394433 0.251730 0.306504 O\n",
"nsites": 102,
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"elements": [
"Na",
"O"
],
"chemical_system": "Na-O",
"density": 1.8984620517468342,
"density_atomic": 0.05533882624992524,
"volume": 1843.1905212326,
"volume_molar": 10.882306633686753,
"formula_full": "Na68 O34",
"formula_reduced": "Na2O",
"formula_anonymous": "AB2",
"energy": -377.73239753,
"energy_per_atom": -3.703258799313726,
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"updated_at": "2021-11-28T01:36:42.604000Z",
"spacegroup": 1
},
{
"id": "mp-698366",
"created_at": "2022-09-04T14:42:46.849864Z",
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}