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{
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"results": [
{
"id": "mp-1236531",
"created_at": "2022-09-04T14:44:43.327109Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.065333 -3.372906 2.095783\n4.062447 -3.368995 -2.094990\n4.213508 -3.369407 6.354221\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.403803 0.905259 0.500357 Rb\n0.868174 0.368382 0.497700 Li\n0.001537 0.480398 0.018396 Cu\n0.503906 0.001236 0.986832 Cu\n0.714128 0.509579 0.815141 H\n0.330952 0.528233 0.180347 H\n0.521085 0.492205 0.992111 H\n0.075286 0.199911 0.727432 S\n0.927655 0.806498 0.270993 S\n0.786005 0.109617 0.749642 O\n0.154346 0.406250 0.803136 O\n0.208878 0.960337 0.196055 O\n0.856343 0.540139 0.247719 O\n0.656941 0.410633 0.943064 O\n0.355956 0.602344 0.052911 O\n0.150092 0.972126 0.806536 O\n0.780471 0.963898 0.191974 O\n0.193162 0.331305 0.531009 O\n0.860404 0.726381 0.467645 O\n",
"nsites": 19,
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"elements": [
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"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.174603744067966,
"density_atomic": 0.08132574138514832,
"volume": 233.62836509560273,
"volume_molar": 7.404962632286266,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -109.7248964,
"energy_per_atom": -5.774994547368421,
"energy_above_hull": null,
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"energy_uncorrected": -102.8548964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0091654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.856000Z",
"spacegroup": 1
},
{
"id": "mp-1201834",
"created_at": "2022-09-04T14:47:02.263063Z",
"structure_string": "Co4 B4 H72 N24 Cl8 F16\n1.0\n7.576484 0.000000 0.000000\n0.000000 12.389084 0.000000\n0.000000 4.627959 12.926288\nCo B H N Cl F\n4 4 72 24 8 16\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.955994 0.270627 0.702411 B\n0.455994 0.229373 0.297589 B\n0.044006 0.729373 0.297589 B\n0.544006 0.770627 0.702411 B\n0.703118 0.099314 0.496731 H\n0.203118 0.400686 0.503269 H\n0.296882 0.900686 0.503269 H\n0.796882 0.599314 0.496731 H\n0.706856 0.978929 0.594648 H\n0.206856 0.521071 0.405352 H\n0.293144 0.021071 0.405352 H\n0.793144 0.478929 0.594648 H\n0.809196 0.090776 0.604177 H\n0.309196 0.409224 0.395823 H\n0.190804 0.909224 0.395823 H\n0.690804 0.590776 0.604177 H\n0.247985 0.141016 0.492511 H\n0.747985 0.358984 0.507489 H\n0.752015 0.858984 0.507489 H\n0.252015 0.641016 0.492511 H\n0.070986 0.214516 0.431351 H\n0.570986 0.285484 0.568649 H\n0.929014 0.785484 0.568649 H\n0.429014 0.714516 0.431351 H\n0.085205 0.165936 0.558893 H\n0.585205 0.334064 0.441107 H\n0.914795 0.834064 0.441107 H\n0.414795 0.665936 0.558893 H\n0.000748 0.067554 0.301480 H\n0.500748 0.432446 0.698520 H\n0.999252 0.932446 0.698520 H\n0.499252 0.567554 0.301480 H\n0.798639 0.033002 0.343557 H\n0.298639 0.466998 0.656443 H\n0.201361 0.966998 0.656443 H\n0.701361 0.533002 0.343557 H\n0.885637 0.157717 0.339758 H\n0.385637 0.342283 0.660242 H\n0.114363 0.842283 0.660242 H\n0.614363 0.657717 0.339758 H\n0.215020 0.418833 0.149702 H\n0.715020 0.081167 0.850298 H\n0.784980 0.581167 0.850298 H\n0.284980 0.918833 0.149702 H\n0.125156 0.312461 0.121545 H\n0.625156 0.187539 0.878455 H\n0.874844 0.687539 0.878455 H\n0.374844 0.812461 0.121545 H\n0.285319 0.387037 0.048006 H\n0.785319 0.112963 0.951994 H\n0.714681 0.612963 0.951994 H\n0.214681 0.887037 0.048006 H\n0.695755 0.407222 0.038362 H\n0.195755 0.092778 0.961638 H\n0.304245 0.592778 0.961638 H\n0.804245 0.907222 0.038362 H\n0.842349 0.322172 0.114152 H\n0.342349 0.177828 0.885848 H\n0.157651 0.677828 0.885848 H\n0.657651 0.822172 0.114152 H\n0.770739 0.431225 0.143606 H\n0.270739 0.068775 0.856394 H\n0.229261 0.568775 0.856394 H\n0.729261 0.931225 0.143606 H\n0.084945 0.428557 0.853092 H\n0.584945 0.071443 0.146908 H\n0.915055 0.571443 0.146908 H\n0.415055 0.928557 0.853092 H\n0.005845 0.319462 0.951134 H\n0.505845 0.180538 0.048866 H\n0.994155 0.680538 0.048866 H\n0.494155 0.819462 0.951134 H\n0.872176 0.413412 0.872320 H\n0.372176 0.086588 0.127680 H\n0.127824 0.586588 0.127680 H\n0.627824 0.913412 0.872320 H\n0.783364 0.047641 0.553755 N\n0.283364 0.452359 0.446245 N\n0.216636 0.952359 0.446245 N\n0.716636 0.547641 0.553755 N\n0.112598 0.145658 0.493818 N\n0.612598 0.354342 0.506182 N\n0.887402 0.854342 0.506182 N\n0.387402 0.645658 0.493818 N\n0.912426 0.071705 0.356682 N\n0.412426 0.428295 0.643318 N\n0.087574 0.928295 0.643318 N\n0.587574 0.571705 0.356682 N\n0.174587 0.394105 0.089202 N\n0.674587 0.105895 0.910798 N\n0.825413 0.605895 0.910798 N\n0.325413 0.894105 0.089202 N\n0.806889 0.406744 0.082169 N\n0.306889 0.093256 0.917831 N\n0.193111 0.593256 0.917831 N\n0.693111 0.906744 0.082169 N\n0.990858 0.405873 0.909924 N\n0.490858 0.094127 0.090076 N\n0.009142 0.594127 0.090076 N\n0.509142 0.905873 0.909924 N\n0.998449 0.133658 0.083204 Cl\n0.498449 0.366342 0.916796 Cl\n0.001551 0.866342 0.916796 Cl\n0.501551 0.633658 0.083204 Cl\n0.924087 0.377449 0.327364 Cl\n0.424087 0.122551 0.672636 Cl\n0.075913 0.622551 0.672636 Cl\n0.575913 0.877449 0.327364 Cl\n0.005924 0.337316 0.598376 F\n0.505924 0.162684 0.401624 F\n0.994076 0.662684 0.401624 F\n0.494076 0.837316 0.598376 F\n0.796903 0.317389 0.725573 F\n0.296903 0.182611 0.274427 F\n0.203097 0.682611 0.274427 F\n0.703097 0.817389 0.725573 F\n0.089418 0.274587 0.771460 F\n0.589418 0.225413 0.228540 F\n0.910582 0.725413 0.228540 F\n0.410582 0.774587 0.771460 F\n0.926125 0.155891 0.705512 F\n0.426125 0.344109 0.294488 F\n0.073875 0.844109 0.294488 F\n0.573875 0.655891 0.705512 F\n",
"nsites": 128,
"nelements": 6,
"elements": [
"Co",
"B",
"H",
"N",
"Cl",
"F"
],
"chemical_system": "B-Cl-Co-F-H-N",
"density": 1.745353283297416,
"density_atomic": 0.10549435807425539,
"volume": 1213.3350288733293,
"volume_molar": 5.708495572588948,
"formula_full": "Co4 B4 H72 N24 Cl8 F16",
"formula_reduced": "CoBH18N6(ClF2)2",
"formula_anonymous": "ABC2D4E6F18",
"energy": -675.7885618399999,
"energy_per_atom": -5.2795981393749996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -648.26856184,
"band_gap": 3.1185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028288,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.641000Z",
"spacegroup": 14
},
{
"id": "mp-1201288",
"created_at": "2022-09-04T14:42:57.569215Z",
"structure_string": "Cd4 P4 H20 C2 Cl4 O22\n1.0\n5.722425 0.000000 0.000000\n2.487256 9.356722 0.000000\n1.706778 2.201959 12.221766\nCd P H C Cl O\n4 4 20 2 4 22\ndirect\n0.639093 0.068653 0.750603 Cd\n0.360907 0.931347 0.249397 Cd\n0.247528 0.596733 0.581143 Cd\n0.752472 0.403267 0.418857 Cd\n0.645964 0.740108 0.682164 P\n0.354036 0.259892 0.317836 P\n0.808759 0.396483 0.686677 P\n0.191241 0.603517 0.313323 P\n0.117241 0.198550 0.826949 H\n0.882759 0.801450 0.173051 H\n0.273986 0.150862 0.930769 H\n0.726014 0.849138 0.069231 H\n0.952470 0.909258 0.923739 H\n0.047530 0.090742 0.076261 H\n0.763029 0.044378 0.964076 H\n0.236971 0.955622 0.035924 H\n0.118763 0.052331 0.625502 H\n0.881237 0.947669 0.374498 H\n0.006610 0.917543 0.618872 H\n0.993390 0.082457 0.381128 H\n0.262990 0.248624 0.623971 H\n0.737010 0.751376 0.376029 H\n0.441584 0.169465 0.536460 H\n0.558416 0.830535 0.463540 H\n0.286808 0.730234 0.987645 H\n0.713192 0.269766 0.012355 H\n0.369352 0.832882 0.880934 H\n0.630648 0.167118 0.119066 H\n0.668534 0.550087 0.763484 C\n0.331466 0.449913 0.236516 C\n0.829424 0.526281 0.881439 Cl\n0.170576 0.473719 0.118561 Cl\n0.364858 0.532875 0.812710 Cl\n0.635142 0.467125 0.187290 Cl\n0.284106 0.169291 0.850363 O\n0.715894 0.830709 0.149637 O\n0.776827 0.960780 0.926675 O\n0.223173 0.039220 0.073325 O\n0.967279 0.020701 0.626202 O\n0.032721 0.979299 0.373798 O\n0.365158 0.150964 0.613149 O\n0.634842 0.849036 0.386851 O\n0.253859 0.830443 0.949435 O\n0.746141 0.169557 0.050565 O\n0.552234 0.842564 0.764876 O\n0.447766 0.157436 0.235124 O\n0.901180 0.748053 0.629812 O\n0.098820 0.251947 0.370188 O\n0.466677 0.756202 0.596274 O\n0.533323 0.243798 0.403726 O\n0.634342 0.419524 0.596818 O\n0.365658 0.580476 0.403182 O\n0.064355 0.411365 0.639301 O\n0.935645 0.588635 0.360699 O\n0.817693 0.255137 0.769258 O\n0.182307 0.744863 0.230742 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Cd",
"P",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-O-P",
"density": 2.8205111201209783,
"density_atomic": 0.08557565402999945,
"volume": 654.3917266512343,
"volume_molar": 7.037212660844958,
"formula_full": "Cd4 P4 H20 C2 Cl4 O22",
"formula_reduced": "Cd2P2H10CCl2O11",
"formula_anonymous": "AB2C2D2E10F11",
"energy": -312.13502848,
"energy_per_atom": -5.573839794285715,
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"updated_at": "2021-11-28T01:35:59.414000Z",
"spacegroup": 2
},
{
"id": "mp-1218309",
"created_at": "2022-09-04T14:45:24.038358Z",
"structure_string": "Sr1 La2 Ce1 Mn2 Cr2 O12\n1.0\n5.520432 0.000000 0.000000\n-2.694993 4.833891 0.000000\n-2.556198 -1.555103 9.165077\nSr La Ce Mn Cr O\n1 2 1 2 2 12\ndirect\n0.742536 0.870159 0.621060 Sr\n0.753963 0.377518 0.129138 La\n0.256500 0.129600 0.380032 La\n0.242370 0.620731 0.870788 Ce\n0.502399 0.254468 0.753714 Mn\n0.997169 0.498332 0.500237 Mn\n0.492741 0.744315 0.246249 Cr\n0.001356 0.998189 0.999047 Cr\n0.170004 0.791340 0.117364 O\n0.187902 0.330103 0.628175 O\n0.737865 0.146948 0.333462 O\n0.748909 0.655944 0.843304 O\n0.307593 0.655788 0.404264 O\n0.334034 0.161174 0.914929 O\n0.247460 0.327429 0.163292 O\n0.262159 0.850684 0.677456 O\n0.650098 0.828896 0.072515 O\n0.678192 0.335980 0.593187 O\n0.822747 0.693013 0.368349 O\n0.864003 0.229388 0.883438 O\n",
"nsites": 20,
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"elements": [
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"La",
"Ce",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ce-Cr-La-Mn-O-Sr",
"density": 6.188079893633139,
"density_atomic": 0.08177564151253472,
"volume": 244.57160628858367,
"volume_molar": 7.364223194845761,
"formula_full": "Sr1 La2 Ce1 Mn2 Cr2 O12",
"formula_reduced": "SrLa2CeMn2Cr2O12",
"formula_anonymous": "ABC2D2E2F12",
"energy": -173.94447044999998,
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"updated_at": "2021-11-28T01:37:05.903000Z",
"spacegroup": 1
},
{
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{
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}