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{
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"results": [
{
"id": "mp-1195389",
"created_at": "2022-09-04T14:47:38.119819Z",
"structure_string": "P8 H64 Pb4 C24 N8 O24\n1.0\n8.574714 0.000000 0.000000\n0.000000 8.574714 0.000000\n0.000000 0.000000 21.877079\nP H Pb C N O\n8 64 4 24 8 24\ndirect\n0.840526 0.900162 0.781621 P\n0.159474 0.099838 0.281621 P\n0.400162 0.659474 0.531621 P\n0.599838 0.340526 0.031621 P\n0.099838 0.159474 0.718379 P\n0.900162 0.840526 0.218379 P\n0.659474 0.400162 0.468379 P\n0.340526 0.599838 0.968379 P\n0.585856 0.789633 0.773434 H\n0.414144 0.210367 0.273434 H\n0.289633 0.914144 0.523434 H\n0.710367 0.085856 0.023434 H\n0.210367 0.414144 0.726566 H\n0.789633 0.585856 0.226566 H\n0.914144 0.289633 0.476566 H\n0.085856 0.710367 0.976566 H\n0.732206 0.638618 0.773285 H\n0.267794 0.361382 0.273285 H\n0.138618 0.767794 0.523285 H\n0.861382 0.232206 0.023285 H\n0.361382 0.267794 0.726715 H\n0.638618 0.732206 0.226715 H\n0.767794 0.138618 0.476715 H\n0.232206 0.861382 0.976715 H\n0.696338 0.750045 0.705757 H\n0.303662 0.249955 0.205757 H\n0.250045 0.803662 0.455757 H\n0.749955 0.196338 0.955757 H\n0.249955 0.303662 0.794243 H\n0.750045 0.696338 0.294243 H\n0.803662 0.250045 0.544243 H\n0.196338 0.749955 0.044243 H\n0.894843 0.734206 0.868813 H\n0.105157 0.265794 0.368813 H\n0.234206 0.605157 0.618813 H\n0.765794 0.394843 0.118813 H\n0.265794 0.105157 0.631187 H\n0.734206 0.894843 0.131187 H\n0.605157 0.234206 0.381187 H\n0.394843 0.765794 0.881187 H\n0.749350 0.880292 0.884910 H\n0.250650 0.119708 0.384910 H\n0.380292 0.750650 0.634910 H\n0.619708 0.249350 0.134910 H\n0.119708 0.250650 0.615090 H\n0.880292 0.749350 0.115090 H\n0.750650 0.380292 0.365090 H\n0.249350 0.619708 0.865090 H\n0.949668 0.934630 0.882862 H\n0.050332 0.065370 0.382862 H\n0.434630 0.550332 0.632862 H\n0.565370 0.449668 0.132862 H\n0.065370 0.050332 0.617138 H\n0.934630 0.949668 0.117138 H\n0.550332 0.434630 0.367138 H\n0.449668 0.565370 0.867138 H\n0.068589 0.735595 0.767564 H\n0.931411 0.264405 0.267564 H\n0.235595 0.431411 0.517564 H\n0.764405 0.568589 0.017564 H\n0.264405 0.931411 0.732436 H\n0.735595 0.068589 0.232436 H\n0.431411 0.235595 0.482436 H\n0.568589 0.764405 0.982436 H\n0.002634 0.821444 0.698507 H\n0.997366 0.178556 0.198507 H\n0.321444 0.497366 0.448507 H\n0.678556 0.502634 0.948507 H\n0.178556 0.997366 0.801493 H\n0.821444 0.002634 0.301493 H\n0.497366 0.321444 0.551493 H\n0.502634 0.678556 0.051493 H\n0.784277 0.215723 0.750000 Pb\n0.215723 0.784277 0.250000 Pb\n0.715723 0.715723 0.500000 Pb\n0.284277 0.284277 0.000000 Pb\n0.028506 0.845528 0.746839 C\n0.971494 0.154472 0.246839 C\n0.345528 0.471494 0.496839 C\n0.654472 0.528506 0.996839 C\n0.154472 0.971494 0.753161 C\n0.845528 0.028506 0.253161 C\n0.471494 0.345528 0.503161 C\n0.528506 0.654472 0.003161 C\n0.700493 0.754491 0.755809 C\n0.299507 0.245509 0.255809 C\n0.254491 0.799507 0.505809 C\n0.745509 0.200493 0.005809 C\n0.245509 0.299507 0.744191 C\n0.754491 0.700493 0.244191 C\n0.799507 0.254491 0.494191 C\n0.200493 0.745509 0.994191 C\n0.861876 0.857182 0.862758 C\n0.138124 0.142818 0.362758 C\n0.357182 0.638124 0.612758 C\n0.642818 0.361876 0.112758 C\n0.142818 0.138124 0.637242 C\n0.857182 0.861876 0.137242 C\n0.638124 0.357182 0.387242 C\n0.361876 0.642818 0.887242 C\n0.963430 0.375009 0.864326 N\n0.036570 0.624991 0.364326 N\n0.875009 0.536570 0.614326 N\n0.124991 0.463430 0.114326 N\n0.624991 0.036570 0.635674 N\n0.375009 0.963430 0.135674 N\n0.536570 0.875009 0.385674 N\n0.463430 0.124991 0.885674 N\n0.932714 0.229070 0.856070 O\n0.067286 0.770930 0.356070 O\n0.729070 0.567286 0.606070 O\n0.270930 0.432714 0.106070 O\n0.770930 0.067286 0.643930 O\n0.229070 0.932714 0.143930 O\n0.567286 0.729070 0.393930 O\n0.432714 0.270930 0.893930 O\n0.020672 0.419567 0.914320 O\n0.979328 0.580433 0.414320 O\n0.919567 0.479328 0.664320 O\n0.080433 0.520672 0.164320 O\n0.580433 0.979328 0.585680 O\n0.419567 0.020672 0.085680 O\n0.479328 0.919567 0.335680 O\n0.520672 0.080433 0.835680 O\n0.934324 0.470248 0.821537 O\n0.065676 0.529752 0.321537 O\n0.970248 0.565676 0.571537 O\n0.029752 0.434324 0.071537 O\n0.529752 0.065676 0.678463 O\n0.470248 0.934324 0.178463 O\n0.565676 0.970248 0.428463 O\n0.434324 0.029752 0.928463 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"P",
"H",
"Pb",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Pb",
"density": 1.9876510714520867,
"density_atomic": 0.0820626068721652,
"volume": 1608.5279889490455,
"volume_molar": 7.338471186250664,
"formula_full": "P8 H64 Pb4 C24 N8 O24",
"formula_reduced": "P2H16PbC6(NO3)2",
"formula_anonymous": "AB2C2D6E6F16",
"energy": -737.2966203399999,
"energy_per_atom": -5.585580457121211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -720.80862034,
"band_gap": 3.2384,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1125033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.623000Z",
"spacegroup": 92
},
{
"id": "mp-1228294",
"created_at": "2022-09-04T14:47:57.156999Z",
"structure_string": "Ca4 Al5 Fe1 Si6 H2 O26\n1.0\n5.680030 0.000000 0.000000\n0.000000 8.976313 0.000000\n0.000000 4.388349 9.279069\nCa Al Fe Si H O\n4 5 1 6 2 26\ndirect\n0.500000 0.239811 0.156650 Ca\n0.000000 0.759284 0.846382 Ca\n0.500000 0.390591 0.423011 Ca\n0.000000 0.607983 0.578069 Ca\n0.750149 0.996532 0.001665 Al\n0.249851 0.996532 0.001665 Al\n0.750561 0.000929 0.499560 Al\n0.249439 0.000929 0.499560 Al\n0.000000 0.710911 0.225494 Al\n0.500000 0.290668 0.779152 Fe\n0.000000 0.322406 0.273930 Si\n0.500000 0.685574 0.724531 Si\n0.500000 0.816907 0.315824 Si\n0.000000 0.181385 0.683042 Si\n0.500000 0.660627 0.048799 Si\n0.000000 0.337249 0.953027 Si\n0.000000 0.939477 0.325916 H\n0.500000 0.061330 0.673308 H\n0.500000 0.482346 0.179938 O\n0.000000 0.514844 0.820953 O\n0.737269 0.700627 0.349614 O\n0.231535 0.302326 0.643592 O\n0.768465 0.302326 0.643592 O\n0.262731 0.700627 0.349614 O\n0.746877 0.763219 0.045156 O\n0.244114 0.230785 0.959987 O\n0.755886 0.230785 0.959987 O\n0.253123 0.763219 0.045156 O\n0.000000 0.939796 0.131946 O\n0.500000 0.046221 0.872283 O\n0.000000 0.365834 0.101143 O\n0.500000 0.633068 0.899248 O\n0.000000 0.490382 0.294743 O\n0.500000 0.525534 0.691530 O\n0.500000 0.960346 0.144074 O\n0.000000 0.039833 0.856096 O\n0.500000 0.936688 0.403420 O\n0.000000 0.061697 0.596699 O\n0.000000 0.919224 0.427742 O\n0.500000 0.081875 0.571243 O\n0.765002 0.210379 0.343761 O\n0.262285 0.794260 0.657568 O\n0.737715 0.794260 0.657568 O\n0.234998 0.210379 0.343761 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Ca",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-Fe-H-O-Si",
"density": 3.290815025838948,
"density_atomic": 0.09300357758439425,
"volume": 473.1000800487817,
"volume_molar": 6.47517108095689,
"formula_full": "Ca4 Al5 Fe1 Si6 H2 O26",
"formula_reduced": "Ca4Al5FeSi6(HO13)2",
"formula_anonymous": "AB2C4D5E6F26",
"energy": -342.92233763,
"energy_per_atom": -7.79368949159091,
"energy_above_hull": null,
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"energy_uncorrected": -322.80433763,
"band_gap": 2.714,
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"is_magnetic": true,
"total_magnetization": 5.0008,
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"updated_at": "2021-11-28T01:38:17.357000Z",
"spacegroup": 6
},
{
"id": "mp-1209405",
"created_at": "2022-09-04T14:47:36.374378Z",
"structure_string": "Sr4 H24 C24 S8 N8 O28\n1.0\n0.112938 0.000000 6.965355\n7.706803 0.000000 -0.635283\n0.000000 23.657266 0.000000\nSr H C S N O\n4 24 24 8 8 28\ndirect\n0.206767 0.313881 0.303575 Sr\n0.793233 0.686119 0.696425 Sr\n0.293233 0.686119 0.803575 Sr\n0.706767 0.313881 0.196425 Sr\n0.376965 0.612800 0.208930 H\n0.623035 0.387200 0.791070 H\n0.123035 0.387200 0.708930 H\n0.876965 0.612800 0.291070 H\n0.477821 0.632651 0.269437 H\n0.522179 0.367349 0.730563 H\n0.022179 0.367349 0.769437 H\n0.977821 0.632651 0.230563 H\n0.006963 0.575243 0.383133 H\n0.993037 0.424757 0.616867 H\n0.493037 0.424757 0.883133 H\n0.506963 0.575243 0.116867 H\n0.202273 0.098031 0.829487 H\n0.797727 0.901969 0.170513 H\n0.297727 0.901969 0.329487 H\n0.702273 0.098031 0.670513 H\n0.424894 0.082087 0.835594 H\n0.575106 0.917913 0.164406 H\n0.075106 0.917913 0.335594 H\n0.924894 0.082087 0.664406 H\n0.223959 0.609323 0.398986 H\n0.776041 0.390677 0.601014 H\n0.276041 0.390677 0.898986 H\n0.723959 0.609323 0.101014 H\n0.430611 0.259543 0.464796 C\n0.569389 0.740457 0.535204 C\n0.069389 0.740457 0.964796 C\n0.930611 0.259543 0.035204 C\n0.187808 0.225918 0.167112 C\n0.812192 0.774082 0.832888 C\n0.312192 0.774082 0.667112 C\n0.687808 0.225918 0.332888 C\n0.082140 0.738248 0.067567 C\n0.917860 0.261752 0.932433 C\n0.417860 0.261752 0.567567 C\n0.582140 0.738248 0.432433 C\n0.100733 0.228899 0.005904 C\n0.899267 0.771101 0.994096 C\n0.399267 0.771101 0.505904 C\n0.600733 0.228899 0.494096 C\n0.139320 0.725181 0.128851 C\n0.860680 0.274819 0.871149 C\n0.360680 0.274819 0.628851 C\n0.639320 0.725181 0.371149 C\n0.118389 0.230270 0.107486 C\n0.881611 0.769730 0.892514 C\n0.381611 0.769730 0.607486 C\n0.618389 0.230270 0.392514 C\n0.251699 0.291941 0.513412 S\n0.748301 0.708059 0.486588 S\n0.248301 0.708059 0.013412 S\n0.751699 0.291941 0.986588 S\n0.282278 0.199302 0.053547 S\n0.717722 0.800698 0.946453 S\n0.217722 0.800698 0.553547 S\n0.782278 0.199302 0.446453 S\n0.441024 0.261080 0.407502 N\n0.558976 0.738920 0.592498 N\n0.058976 0.738920 0.907502 N\n0.941024 0.261080 0.092498 N\n0.594233 0.232170 0.551268 N\n0.405767 0.767830 0.448732 N\n0.905767 0.767830 0.051268 N\n0.094233 0.232170 0.948732 N\n0.186676 0.307345 0.638751 O\n0.813324 0.692655 0.361249 O\n0.313324 0.692655 0.138751 O\n0.686676 0.307345 0.861249 O\n0.364246 0.205058 0.174247 O\n0.635754 0.794942 0.825753 O\n0.135754 0.794942 0.674247 O\n0.864246 0.205058 0.325753 O\n0.009298 0.745980 0.164974 O\n0.990702 0.254020 0.835026 O\n0.490702 0.254020 0.664974 O\n0.509298 0.745980 0.335026 O\n0.129535 0.517919 0.385883 O\n0.870465 0.482081 0.614117 O\n0.370465 0.482081 0.885883 O\n0.629535 0.517919 0.114117 O\n0.305909 0.019265 0.823653 O\n0.694091 0.980735 0.176347 O\n0.194091 0.980735 0.323653 O\n0.805909 0.019265 0.676347 O\n0.428720 0.546529 0.240823 O\n0.571280 0.453471 0.759177 O\n0.071280 0.453471 0.740823 O\n0.928720 0.546529 0.259177 O\n0.063661 0.246525 0.205521 O\n0.936339 0.753475 0.794479 O\n0.436339 0.753475 0.705521 O\n0.563661 0.246525 0.294479 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sr",
"density": 1.9319561980593007,
"density_atomic": 0.07549341849021661,
"volume": 1271.6340300901977,
"volume_molar": 7.977040754592966,
"formula_full": "Sr4 H24 C24 S8 N8 O28",
"formula_reduced": "SrH6C6S2N2O7",
"formula_anonymous": "AB2C2D6E6F7",
"energy": -654.46708636,
"energy_per_atom": -6.817365482916667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -628.31908636,
"band_gap": 2.7544,
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"is_magnetic": false,
"total_magnetization": 0.0004896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.835000Z",
"spacegroup": 14
},
{
"id": "mp-1196779",
"created_at": "2022-09-04T14:47:35.487314Z",
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{
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{
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{
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