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"results": [
{
"id": "mp-24566",
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"structure_string": "Mg2 H16 I4 O20\n1.0\n6.701578 0.000000 0.000000\n0.000000 8.435355 0.000000\n0.000000 1.496091 8.406057\nMg H I O\n2 16 4 20\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.226922 0.771607 0.944112 H\n0.726922 0.228393 0.555888 H\n0.773078 0.228393 0.055888 H\n0.273078 0.771607 0.444112 H\n0.117905 0.763595 0.777787 H\n0.617905 0.236405 0.722213 H\n0.998805 0.651286 0.243577 H\n0.498805 0.348714 0.256423 H\n0.001195 0.348714 0.756423 H\n0.501195 0.651286 0.743577 H\n0.118123 0.489729 0.313702 H\n0.618123 0.510271 0.186298 H\n0.881877 0.510271 0.686298 H\n0.381877 0.489729 0.813702 H\n0.882095 0.236405 0.222213 H\n0.382095 0.763595 0.277787 H\n0.322582 0.163371 0.031923 I\n0.822582 0.836629 0.468077 I\n0.677418 0.836629 0.968077 I\n0.177418 0.163371 0.531923 I\n0.722528 0.618770 0.020916 O\n0.777472 0.618770 0.520916 O\n0.393450 0.731879 0.394581 O\n0.893450 0.268121 0.105419 O\n0.606550 0.268121 0.605419 O\n0.106550 0.731879 0.894581 O\n0.427658 0.559397 0.713914 O\n0.927658 0.440603 0.786086 O\n0.572342 0.440603 0.286086 O\n0.072342 0.559397 0.213914 O\n0.386149 0.154228 0.241350 O\n0.886149 0.845772 0.258650 O\n0.613851 0.845772 0.758650 O\n0.113851 0.154228 0.741350 O\n0.425680 0.837727 0.056191 O\n0.925680 0.162273 0.443809 O\n0.574320 0.162273 0.943809 O\n0.074320 0.837727 0.556191 O\n0.277472 0.381230 0.979084 O\n0.222528 0.381230 0.479084 O\n",
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"formula_full": "Mg2 H16 I4 O20",
"formula_reduced": "MgH8(IO5)2",
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"energy": -218.026834,
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"updated_at": "2021-11-28T01:34:46.264000Z",
"spacegroup": 14
},
{
"id": "mp-1291397",
"created_at": "2022-09-04T14:45:58.300936Z",
"structure_string": "Mn2 Zn4 W2 O12\n1.0\n-0.000003 5.318732 -0.000009\n0.122669 -0.000014 7.979685\n5.332588 -0.000004 0.063866\nMn Zn W O\n2 4 2 12\ndirect\n0.500379 0.499704 0.000381 Mn\n0.999325 0.999918 0.500552 Mn\n0.024974 0.260097 0.015893 Zn\n0.524929 0.239945 0.484026 Zn\n0.975101 0.739940 0.984029 Zn\n0.475060 0.760095 0.515889 Zn\n0.000074 0.500021 0.499949 W\n0.499913 0.999987 0.999944 W\n0.310734 0.413639 0.641054 O\n0.810747 0.086418 0.858843 O\n0.689307 0.586412 0.358841 O\n0.189316 0.913646 0.141056 O\n0.160311 0.554113 0.181326 O\n0.660262 0.945918 0.318557 O\n0.839766 0.445921 0.818564 O\n0.339713 0.054114 0.681316 O\n0.396988 0.228061 0.118271 O\n0.896958 0.271995 0.381621 O\n0.103060 0.728055 0.618272 O\n0.603083 0.772001 0.881620 O\n",
"nsites": 20,
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],
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"formula_full": "Mn2 Zn4 W2 O12",
"formula_reduced": "MnZn2WO6",
"formula_anonymous": "ABC2D6",
"energy": -147.70184925,
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"updated_at": "2021-11-28T01:37:09Z",
"spacegroup": 14
},
{
"id": "mp-603609",
"created_at": "2022-09-04T14:39:27.047224Z",
"structure_string": "Al2 H40 Ru2 Cl12 O20\n1.0\n11.564781 0.000000 0.000000\n0.000000 7.102691 0.000000\n0.000000 6.676773 10.468251\nAl H Ru Cl O\n2 40 2 12 20\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.863782 0.243817 0.812753 H\n0.328587 0.961431 0.885496 H\n0.157216 0.301373 0.207910 H\n0.801653 0.825752 0.102209 H\n0.842784 0.698627 0.792090 H\n0.549974 0.773909 0.396920 H\n0.905311 0.650338 0.185822 H\n0.657216 0.698627 0.292090 H\n0.950026 0.773909 0.896920 H\n0.611635 0.879084 0.079701 H\n0.450026 0.226091 0.603080 H\n0.405311 0.349662 0.314178 H\n0.037411 0.980398 0.801354 H\n0.285792 0.409291 0.570703 H\n0.388365 0.120916 0.920299 H\n0.870733 0.347514 0.902301 H\n0.462589 0.980398 0.301354 H\n0.301653 0.174248 0.397791 H\n0.962589 0.019602 0.198646 H\n0.714208 0.590709 0.429297 H\n0.136218 0.756183 0.187247 H\n0.636218 0.243817 0.312753 H\n0.342784 0.301373 0.707910 H\n0.828587 0.038569 0.614504 H\n0.171413 0.961431 0.385496 H\n0.214208 0.409291 0.070703 H\n0.049974 0.226091 0.103080 H\n0.785792 0.590709 0.929297 H\n0.370733 0.652486 0.597699 H\n0.094689 0.349662 0.814178 H\n0.629267 0.347514 0.402301 H\n0.537411 0.019602 0.698646 H\n0.671413 0.038569 0.114504 H\n0.111635 0.120916 0.420299 H\n0.129267 0.652486 0.097699 H\n0.888365 0.879084 0.579701 H\n0.198347 0.174248 0.897791 H\n0.363782 0.756183 0.687247 H\n0.698347 0.825752 0.602209 H\n0.594689 0.650338 0.685822 H\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.565616 0.379846 0.865200 Cl\n0.170696 0.661936 0.373620 Cl\n0.065616 0.620154 0.634800 Cl\n0.603743 0.840272 0.877444 Cl\n0.103743 0.159728 0.622556 Cl\n0.829304 0.338064 0.626380 Cl\n0.434384 0.620154 0.134800 Cl\n0.934384 0.379846 0.365200 Cl\n0.670696 0.338064 0.126380 Cl\n0.396257 0.159728 0.122556 Cl\n0.896257 0.840272 0.377444 Cl\n0.329304 0.661936 0.873620 Cl\n0.826336 0.885053 0.631985 O\n0.617860 0.208683 0.400161 O\n0.114988 0.216198 0.900580 O\n0.640810 0.598605 0.386229 O\n0.326336 0.114947 0.868015 O\n0.673664 0.885053 0.131985 O\n0.504154 0.108979 0.610063 O\n0.117860 0.791317 0.099839 O\n0.140810 0.401395 0.113771 O\n0.385012 0.216198 0.400580 O\n0.495846 0.891021 0.389937 O\n0.995846 0.108979 0.110063 O\n0.614988 0.783802 0.599420 O\n0.885012 0.783802 0.099420 O\n0.004154 0.891021 0.889937 O\n0.859190 0.598605 0.886229 O\n0.882140 0.208683 0.900161 O\n0.382140 0.791317 0.599839 O\n0.173664 0.114947 0.368015 O\n0.359190 0.401395 0.613771 O\n",
"nsites": 76,
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"elements": [
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"H",
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"Cl",
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],
"chemical_system": "Al-Cl-H-O-Ru",
"density": 2.0119519897158087,
"density_atomic": 0.08838511487237574,
"volume": 859.8732955174714,
"volume_molar": 6.813523712330645,
"formula_full": "Al2 H40 Ru2 Cl12 O20",
"formula_reduced": "AlH20Ru(Cl3O5)2",
"formula_anonymous": "ABC6D10E20",
"energy": -386.2548312200001,
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"updated_at": "2021-11-28T01:34:23.725000Z",
"spacegroup": 14
},
{
"id": "mp-39226",
"created_at": "2022-09-04T14:48:27.452518Z",
"structure_string": "Sr2 La8 Ti2 Al8 O30\n1.0\n3.847499 0.000000 0.000000\n0.000000 5.417858 0.000000\n0.000000 0.000000 27.138070\nSr La Ti Al O\n2 8 2 8 30\ndirect\n0.000000 0.250000 0.052969 Sr\n0.000000 0.750000 0.947031 Sr\n0.000000 0.250000 0.845819 La\n0.000000 0.750000 0.748522 La\n0.000000 0.250000 0.649000 La\n0.000000 0.750000 0.549850 La\n0.000000 0.250000 0.450150 La\n0.000000 0.750000 0.351000 La\n0.000000 0.250000 0.251478 La\n0.000000 0.750000 0.154181 La\n0.500000 0.750000 0.052156 Ti\n0.500000 0.250000 0.947844 Ti\n0.500000 0.750000 0.846682 Al\n0.500000 0.250000 0.747807 Al\n0.500000 0.750000 0.649045 Al\n0.500000 0.250000 0.549675 Al\n0.500000 0.750000 0.450325 Al\n0.500000 0.250000 0.350955 Al\n0.500000 0.750000 0.252193 Al\n0.500000 0.250000 0.153318 Al\n0.000000 0.750000 0.053821 O\n0.000000 0.250000 0.946179 O\n0.000000 0.750000 0.844967 O\n0.000000 0.250000 0.748255 O\n0.000000 0.750000 0.648947 O\n0.000000 0.250000 0.549830 O\n0.000000 0.750000 0.450170 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000583 0.895822 O\n0.500000 0.498590 0.797442 O\n0.500000 0.000298 0.698500 O\n0.500000 0.500035 0.599354 O\n0.500000 0.000000 0.500000 O\n0.500000 0.499965 0.400646 O\n0.500000 0.999702 0.301500 O\n0.500000 0.499417 0.895822 O\n0.500000 0.501410 0.202558 O\n0.500000 0.000000 0.000000 O\n0.500000 0.999417 0.104178 O\n0.500000 0.499702 0.698500 O\n0.500000 0.001410 0.797442 O\n0.500000 0.999965 0.599354 O\n0.500000 0.000035 0.400646 O\n0.500000 0.500000 0.500000 O\n0.500000 0.998590 0.202558 O\n0.500000 0.500298 0.301500 O\n0.500000 0.500583 0.104178 O\n0.000000 0.250000 0.351053 O\n0.000000 0.750000 0.251745 O\n0.000000 0.250000 0.155033 O\n",
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"formula_full": "Sr2 La8 Ti2 Al8 O30",
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"spacegroup": 51
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{
"id": "mp-1177448",
"created_at": "2022-09-04T14:40:07.078466Z",
"structure_string": "Li4 Cr1 Te3 O12\n1.0\n8.608298 0.000000 0.000000\n0.000000 5.033233 0.000000\n0.000000 0.056108 5.222525\nLi Cr Te O\n4 1 3 12\ndirect\n0.289563 0.000000 0.000000 Li\n0.152851 0.500000 0.000000 Li\n0.702221 0.000000 0.500000 Li\n0.820308 0.500000 0.500000 Li\n0.899728 0.000000 0.000000 Cr\n0.394208 0.500000 0.500000 Te\n0.601712 0.500000 0.000000 Te\n0.073865 0.000000 0.500000 Te\n0.743775 0.261918 0.840006 O\n0.423045 0.294756 0.837502 O\n0.075173 0.199934 0.814916 O\n0.573667 0.707096 0.678845 O\n0.910875 0.797954 0.671831 O\n0.235697 0.765804 0.662703 O\n0.235697 0.234196 0.337297 O\n0.910875 0.202046 0.328169 O\n0.573667 0.292904 0.321155 O\n0.075173 0.800066 0.185084 O\n0.423045 0.705244 0.162498 O\n0.743775 0.738082 0.159994 O\n",
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{
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{
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"structure_string": "Li2 Ni2 P4 O14\n1.0\n6.434903 0.000000 0.000000\n0.946687 6.427620 0.000000\n0.603067 2.539414 6.017898\nLi Ni P O\n2 2 4 14\ndirect\n0.876288 0.297203 0.169850 Li\n0.123712 0.702797 0.830150 Li\n0.346826 0.899347 0.215920 Ni\n0.653174 0.100653 0.784080 Ni\n0.384838 0.361605 0.327908 P\n0.615162 0.638395 0.672092 P\n0.859827 0.780947 0.239053 P\n0.140173 0.219053 0.760947 P\n0.335576 0.056589 0.870499 O\n0.664424 0.943411 0.129501 O\n0.938405 0.622624 0.119461 O\n0.698063 0.790816 0.765241 O\n0.400062 0.747165 0.568177 O\n0.599938 0.252835 0.431823 O\n0.025729 0.912418 0.266325 O\n0.061595 0.377376 0.880539 O\n0.388722 0.603905 0.162745 O\n0.301937 0.209184 0.234759 O\n0.780779 0.616238 0.480008 O\n0.611278 0.396095 0.837255 O\n0.219221 0.383762 0.519992 O\n0.974271 0.087582 0.733675 O\n",
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