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{
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"results": [
{
"id": "mp-1199672",
"created_at": "2022-09-04T14:46:01.379029Z",
"structure_string": "Na2 Ga2 B2 P4 H6 O20\n1.0\n4.745823 4.118884 -2.360710\n4.745823 -4.118884 -2.360710\n0.001586 0.000000 -9.210051\nNa Ga B P H O\n2 2 2 4 6 20\ndirect\n0.130320 0.869680 0.250000 Na\n0.869680 0.130320 0.750000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.467012 0.532988 0.750000 B\n0.532988 0.467012 0.250000 B\n0.290907 0.162325 0.820383 P\n0.837675 0.709093 0.679617 P\n0.709093 0.837675 0.179617 P\n0.162325 0.290907 0.320383 P\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.320223 0.696419 0.924957 H\n0.303581 0.679777 0.575043 H\n0.679777 0.303581 0.075043 H\n0.696419 0.320223 0.424957 H\n0.083412 0.273361 0.189066 O\n0.726639 0.916588 0.310934 O\n0.916588 0.726639 0.810934 O\n0.273361 0.083412 0.689066 O\n0.467979 0.315355 0.747421 O\n0.684645 0.532021 0.752579 O\n0.532021 0.684645 0.252579 O\n0.315355 0.467979 0.247421 O\n0.304746 0.571509 0.899711 O\n0.428491 0.695254 0.600289 O\n0.695254 0.428491 0.100289 O\n0.571509 0.304746 0.399711 O\n0.362234 0.970352 0.955766 O\n0.029648 0.637766 0.544234 O\n0.637766 0.029648 0.044234 O\n0.970352 0.362234 0.455766 O\n0.068400 0.283350 0.887779 O\n0.716650 0.931600 0.612221 O\n0.931600 0.716650 0.112221 O\n0.283350 0.068400 0.387779 O\n",
"nsites": 36,
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"Ga",
"B",
"P",
"H",
"O"
],
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"density": 3.0300803714994116,
"density_atomic": 0.09999000150626647,
"volume": 360.03599817671613,
"volume_molar": 6.022742943575799,
"formula_full": "Na2 Ga2 B2 P4 H6 O20",
"formula_reduced": "NaGaBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -246.64087677000003,
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"band_gap": 4.9585,
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"updated_at": "2021-11-28T01:37:20.246000Z",
"spacegroup": 15
},
{
"id": "mp-760158",
"created_at": "2022-09-04T14:46:05.467317Z",
"structure_string": "Li3 Mn3 V3 P6 H6 O30\n1.0\n5.238221 0.000000 0.000000\n-1.746962 7.139120 0.000000\n-0.719059 -0.670805 14.407123\nLi Mn V P H O\n3 3 3 6 6 30\ndirect\n0.259191 0.035336 0.185529 Li\n0.406680 0.630649 0.480406 Li\n0.741724 0.962796 0.814015 Li\n0.999754 0.999715 0.999741 Mn\n0.333023 0.333017 0.332932 Mn\n0.664148 0.663312 0.666597 Mn\n0.664774 0.659986 0.166049 V\n0.002231 0.005594 0.499986 V\n0.335339 0.338556 0.833218 V\n0.595118 0.265434 0.041451 P\n0.741059 0.058888 0.291059 P\n0.925072 0.606519 0.375174 P\n0.070922 0.399289 0.624477 P\n0.259237 0.939723 0.708087 P\n0.404116 0.733159 0.958176 P\n0.102385 0.747023 0.094727 H\n0.214838 0.564479 0.231059 H\n0.451527 0.102435 0.435887 H\n0.562500 0.916478 0.572063 H\n0.783866 0.432686 0.768831 H\n0.896862 0.252245 0.905000 H\n0.771086 0.128927 0.058982 O\n0.321441 0.184847 0.074051 O\n0.405633 0.688454 0.063516 O\n0.725931 0.452275 0.099748 O\n0.020092 0.128803 0.262137 O\n0.977132 0.825307 0.108860 O\n0.569207 0.200096 0.272889 O\n0.367697 0.506616 0.229452 O\n0.735321 0.016204 0.397126 O\n0.593326 0.880117 0.230541 O\n0.930514 0.649152 0.269467 O\n0.297632 0.159228 0.436739 O\n0.097191 0.465670 0.393469 O\n0.646099 0.536570 0.404478 O\n0.072852 0.785596 0.436028 O\n0.937094 0.212018 0.566800 O\n0.343462 0.478892 0.590797 O\n0.899790 0.539114 0.608257 O\n0.687446 0.837421 0.558148 O\n0.074717 0.353503 0.729660 O\n0.405042 0.117626 0.769439 O\n0.267992 0.981946 0.602258 O\n0.630245 0.489366 0.770421 O\n0.433254 0.799491 0.726972 O\n0.021419 0.173692 0.890559 O\n0.978569 0.870289 0.735948 O\n0.273666 0.546505 0.900055 O\n0.593658 0.310443 0.936305 O\n0.678247 0.814172 0.925819 O\n0.228538 0.870043 0.940847 O\n",
"nsites": 51,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.113925634120098,
"density_atomic": 0.09465954505011466,
"volume": 538.7729253610883,
"volume_molar": 6.361894890591073,
"formula_full": "Li3 Mn3 V3 P6 H6 O30",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -380.70865497,
"energy_per_atom": -7.464875587647059,
"energy_above_hull": null,
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"energy_uncorrected": -349.99465497,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.418000Z",
"spacegroup": 1
},
{
"id": "mp-1307582",
"created_at": "2022-09-04T14:45:43.388131Z",
"structure_string": "Na4 Fe4 H16 S4 O24 F4\n1.0\n-5.454171 0.001086 -5.050860\n5.301696 -0.003464 -9.528658\n0.002644 -7.508830 -0.001253\nNa Fe H S O F\n4 4 16 4 24 4\ndirect\n0.581340 0.714150 0.749859 Na\n0.081000 0.212779 0.749836 Na\n0.418680 0.285833 0.250176 Na\n0.918966 0.787267 0.250169 Na\n0.999897 0.500076 0.499857 Fe\n0.999938 0.500086 0.000147 Fe\n0.500041 0.000076 0.500087 Fe\n0.499921 0.999910 0.000028 Fe\n0.842414 0.033943 0.094089 H\n0.341309 0.535515 0.090939 H\n0.157563 0.965889 0.594036 H\n0.658897 0.464442 0.591105 H\n0.157629 0.966052 0.905915 H\n0.658784 0.464454 0.909064 H\n0.842376 0.034108 0.405982 H\n0.341221 0.535526 0.408903 H\n0.868577 0.937746 0.568909 H\n0.369187 0.437148 0.568160 H\n0.131302 0.062112 0.068941 H\n0.630638 0.562884 0.068092 H\n0.131382 0.062241 0.431105 H\n0.630903 0.562856 0.431799 H\n0.868717 0.937874 0.931065 H\n0.369424 0.437108 0.931949 H\n0.582132 0.229234 0.750068 S\n0.082251 0.730624 0.749829 S\n0.417824 0.770770 0.249941 S\n0.917764 0.269355 0.250171 S\n0.533985 0.373025 0.749877 O\n0.039415 0.874579 0.749669 O\n0.465991 0.626980 0.249981 O\n0.960569 0.125401 0.250334 O\n0.782803 0.179729 0.750305 O\n0.282828 0.677887 0.750049 O\n0.217154 0.820300 0.249677 O\n0.717188 0.322107 0.249966 O\n0.493440 0.188541 0.587872 O\n0.991741 0.691818 0.587595 O\n0.506764 0.811448 0.087785 O\n0.008520 0.308123 0.088125 O\n0.506550 0.811383 0.412138 O\n0.008241 0.308169 0.412420 O\n0.493165 0.188600 0.912208 O\n0.991449 0.691882 0.911867 O\n0.800159 0.961912 0.043738 O\n0.301095 0.461627 0.044753 O\n0.200196 0.037812 0.543668 O\n0.699274 0.538248 0.544668 O\n0.199840 0.038102 0.956251 O\n0.698918 0.538375 0.955255 O\n0.799782 0.962165 0.456336 O\n0.300758 0.461756 0.455317 O\n0.558529 0.921118 0.749979 F\n0.040664 0.426023 0.750300 F\n0.441489 0.078861 0.249947 F\n0.959416 0.573970 0.249699 F\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Na",
"Fe",
"H",
"S",
"O",
"F"
],
"chemical_system": "F-Fe-H-Na-O-S",
"density": 2.5827373757231085,
"density_atomic": 0.09470446905520782,
"volume": 591.3131720041098,
"volume_molar": 6.3588770625907864,
"formula_full": "Na4 Fe4 H16 S4 O24 F4",
"formula_reduced": "NaFeH4SO6F",
"formula_anonymous": "ABCDE4F6",
"energy": -335.91470157000003,
"energy_per_atom": -5.998476813750001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:19.263000Z",
"spacegroup": 11
},
{
"id": "mp-760034",
"created_at": "2022-09-04T14:45:40.863253Z",
"structure_string": "Li6 V3 Fe3 P6 H6 O30\n1.0\n5.436108 0.000000 0.000000\n-2.074880 7.108811 0.000000\n-1.226806 -1.306806 14.225982\nLi V Fe P H O\n6 3 3 6 6 30\ndirect\n0.684467 0.258904 0.082066 Li\n0.648942 0.074043 0.251273 Li\n0.351058 0.925957 0.748727 Li\n0.315533 0.741096 0.917934 Li\n0.018266 0.591545 0.416236 Li\n0.981734 0.408455 0.583764 Li\n0.833830 0.833523 0.833011 V\n0.500000 0.000000 0.500000 V\n0.166170 0.166477 0.166989 V\n0.833138 0.333377 0.833359 Fe\n0.500000 0.500000 0.500000 Fe\n0.166862 0.666623 0.166641 Fe\n0.635068 0.507105 0.275037 P\n0.697974 0.826025 0.058804 P\n0.302026 0.173975 0.941196 P\n0.364932 0.492895 0.724963 P\n0.969775 0.839801 0.607283 P\n0.030225 0.160199 0.392717 P\n0.772023 0.051292 0.713011 H\n0.562074 0.279947 0.619910 H\n0.227977 0.948708 0.286989 H\n0.437926 0.720053 0.380090 H\n0.104900 0.384333 0.046345 H\n0.895100 0.615667 0.953655 H\n0.703738 0.884857 0.956961 O\n0.790207 0.008368 0.128972 O\n0.796483 0.969801 0.590900 O\n0.742272 0.055711 0.398416 O\n0.731580 0.055489 0.779366 O\n0.590675 0.275167 0.934810 O\n0.543020 0.325015 0.204426 O\n0.626133 0.448039 0.377046 O\n0.601810 0.277850 0.553531 O\n0.209793 0.991632 0.871028 O\n0.296262 0.115143 0.043039 O\n0.268420 0.944511 0.220634 O\n0.538084 0.361583 0.741692 O\n0.461916 0.638417 0.258308 O\n0.257728 0.944289 0.601584 O\n0.409325 0.724833 0.065190 O\n0.203517 0.030199 0.409100 O\n0.128906 0.305384 0.924682 O\n0.398190 0.722150 0.446469 O\n0.373867 0.551961 0.622954 O\n0.456980 0.674985 0.795574 O\n0.065037 0.388554 0.112827 O\n0.034440 0.216564 0.290267 O\n0.120170 0.343192 0.462231 O\n0.076410 0.391872 0.731357 O\n0.934963 0.611446 0.887173 O\n0.923590 0.608128 0.268643 O\n0.871094 0.694616 0.075318 O\n0.879830 0.656808 0.537769 O\n0.965560 0.783436 0.709733 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.122848900978039,
"density_atomic": 0.09822600041324855,
"volume": 549.7526090120286,
"volume_molar": 6.130902953051261,
"formula_full": "Li6 V3 Fe3 P6 H6 O30",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -393.19053312,
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"energy_uncorrected": -360.71253312,
"band_gap": 1.4812000000000003,
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"updated_at": "2021-11-28T01:37:18.399000Z",
"spacegroup": 2
},
{
"id": "mp-1212907",
"created_at": "2022-09-04T14:45:43.305706Z",
"structure_string": "H20 Pb4 C8 S4 Br4 N24\n1.0\n11.785099 0.000000 0.000000\n0.000000 7.767330 0.000000\n0.000000 2.330359 9.713582\nH Pb C S Br N\n20 4 8 4 4 24\ndirect\n0.397378 0.360595 0.054010 H\n0.602622 0.639405 0.945990 H\n0.897378 0.139405 0.945990 H\n0.102622 0.860595 0.054010 H\n0.569033 0.835886 0.845524 H\n0.430967 0.164114 0.154476 H\n0.069033 0.664114 0.154476 H\n0.930967 0.335886 0.845524 H\n0.614654 0.835769 0.213122 H\n0.385346 0.164231 0.786878 H\n0.114654 0.664231 0.786878 H\n0.885346 0.335769 0.213122 H\n0.899742 0.783241 0.058967 H\n0.100258 0.216759 0.941033 H\n0.399742 0.716759 0.941033 H\n0.600258 0.283241 0.058967 H\n0.719736 0.787833 0.096740 H\n0.280264 0.212167 0.903260 H\n0.219736 0.712167 0.903260 H\n0.780264 0.287833 0.096740 H\n0.656947 0.570856 0.649192 Pb\n0.343053 0.429144 0.350808 Pb\n0.156947 0.929144 0.350808 Pb\n0.843053 0.070856 0.649192 Pb\n0.893351 0.874637 0.240676 C\n0.106649 0.125363 0.759324 C\n0.393351 0.625363 0.759324 C\n0.606649 0.374637 0.240676 C\n0.763730 0.910980 0.390568 C\n0.236270 0.089020 0.609432 C\n0.263730 0.589020 0.609432 C\n0.736270 0.410980 0.390568 C\n0.634043 0.919988 0.466485 S\n0.365957 0.080012 0.533515 S\n0.134043 0.580012 0.533515 S\n0.865957 0.419988 0.466485 S\n0.369388 0.815122 0.144963 Br\n0.630612 0.184878 0.855037 Br\n0.869388 0.684878 0.855037 Br\n0.130612 0.315122 0.144963 Br\n0.946689 0.921483 0.344349 N\n0.053311 0.078517 0.655651 N\n0.446689 0.578517 0.655651 N\n0.553311 0.421483 0.344349 N\n0.865692 0.943917 0.437472 N\n0.134308 0.056083 0.562528 N\n0.365692 0.556083 0.562528 N\n0.634308 0.443917 0.437472 N\n0.943599 0.845931 0.123686 N\n0.056401 0.154069 0.876314 N\n0.443599 0.654069 0.876314 N\n0.556401 0.345931 0.123686 N\n0.779782 0.867087 0.264911 N\n0.220218 0.132913 0.735089 N\n0.279782 0.632913 0.735089 N\n0.720218 0.367087 0.264911 N\n0.440235 0.298874 0.140966 N\n0.559765 0.701126 0.859034 N\n0.940235 0.201126 0.859034 N\n0.059765 0.798874 0.140966 N\n0.696109 0.828261 0.181551 N\n0.303891 0.171739 0.818449 N\n0.196109 0.671739 0.818449 N\n0.803891 0.328261 0.181551 N\n",
"nsites": 64,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Pb-S",
"density": 3.229089508380792,
"density_atomic": 0.07197730328575787,
"volume": 889.169183595458,
"volume_molar": 8.36672184854083,
"formula_full": "H20 Pb4 C8 S4 Br4 N24",
"formula_reduced": "H5PbC2SBrN6",
"formula_anonymous": "ABCD2E5F6",
"energy": -391.50021912,
"energy_per_atom": -6.11719092375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -380.82421912,
"band_gap": 3.042,
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"updated_at": "2021-11-28T01:37:14.832000Z",
"spacegroup": 14
},
{
"id": "mp-1224700",
"created_at": "2022-09-04T14:45:37.483009Z",
"structure_string": "Hg6 Sb6 H12 C4 Se16 N2\n1.0\n0.000000 8.125542 5.649762\n0.000000 -8.125542 5.649762\n11.960380 0.000000 0.000000\nHg Sb H C Se N\n6 6 12 4 16 2\ndirect\n0.929821 0.929821 0.000000 Hg\n0.429821 0.429821 0.000000 Hg\n0.308347 0.060143 0.822779 Hg\n0.060143 0.308347 0.177221 Hg\n0.808347 0.560143 0.177221 Hg\n0.560143 0.808347 0.822779 Hg\n0.923615 0.896512 0.663560 Sb\n0.896512 0.923615 0.336440 Sb\n0.423615 0.396512 0.336440 Sb\n0.396512 0.423615 0.663560 Sb\n0.193808 0.693808 0.016327 Sb\n0.693808 0.193808 0.983673 Sb\n0.931681 0.539550 0.638032 H\n0.539550 0.931681 0.361968 H\n0.431681 0.039550 0.361968 H\n0.039550 0.431681 0.638032 H\n0.724840 0.224840 0.475079 H\n0.224840 0.724840 0.524921 H\n0.933995 0.433995 0.760769 H\n0.433995 0.933995 0.239231 H\n0.919051 0.311071 0.471702 H\n0.311071 0.919051 0.528298 H\n0.419051 0.811071 0.528298 H\n0.811071 0.419051 0.471702 H\n0.934099 0.434099 0.669271 C\n0.434099 0.934099 0.330729 C\n0.815877 0.315877 0.506364 C\n0.315877 0.815877 0.493636 C\n0.063840 0.063840 0.500000 Se\n0.563840 0.563840 0.500000 Se\n0.045495 0.094439 0.817063 Se\n0.094439 0.045495 0.182937 Se\n0.545495 0.594439 0.182937 Se\n0.594439 0.545495 0.817063 Se\n0.460050 0.193328 0.643823 Se\n0.193328 0.460050 0.356177 Se\n0.960050 0.693328 0.356177 Se\n0.693328 0.960050 0.643823 Se\n0.273668 0.773668 0.810968 Se\n0.773668 0.273668 0.189032 Se\n0.423404 0.155306 0.028960 Se\n0.155306 0.423404 0.971040 Se\n0.923404 0.655306 0.971040 Se\n0.655306 0.923404 0.028960 Se\n0.817561 0.317561 0.624511 N\n0.317561 0.817561 0.375489 N\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Hg",
"Sb",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-Hg-N-Sb-Se",
"density": 4.968300301793157,
"density_atomic": 0.04188903592526016,
"volume": 1098.1393814380156,
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