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{
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"results": [
{
"id": "mp-769381",
"created_at": "2022-09-04T14:39:18.385293Z",
"structure_string": "Ca6 Ta4 O16\n1.0\n3.430750 -6.363025 0.000000\n3.430750 6.363025 0.000000\n0.000000 0.000000 9.307322\nCa Ta O\n6 4 16\ndirect\n0.390591 0.109409 0.750000 Ca\n0.000000 0.000000 0.000000 Ca\n0.109409 0.390591 0.250000 Ca\n0.890591 0.609409 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.609409 0.890591 0.250000 Ca\n0.616327 0.383673 0.118261 Ta\n0.883673 0.116327 0.618261 Ta\n0.383673 0.616327 0.881739 Ta\n0.116327 0.883673 0.381739 Ta\n0.336108 0.106424 0.497897 O\n0.393576 0.163892 0.002103 O\n0.500588 0.499412 0.751630 O\n0.999412 0.000588 0.251630 O\n0.742868 0.257132 0.221111 O\n0.757132 0.242868 0.721111 O\n0.106424 0.336108 0.502103 O\n0.836108 0.606424 0.002103 O\n0.163892 0.393576 0.997897 O\n0.893576 0.663892 0.497897 O\n0.499412 0.500588 0.248370 O\n0.257132 0.742868 0.778889 O\n0.242868 0.757132 0.278889 O\n0.000588 0.999412 0.748370 O\n0.606424 0.836108 0.997897 O\n0.663892 0.893576 0.502103 O\n",
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"formula_full": "Ca6 Ta4 O16",
"formula_reduced": "Ca3Ta2O8",
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"energy": -227.96391121,
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"updated_at": "2021-11-28T01:34:25.906000Z",
"spacegroup": 64
},
{
"id": "mp-553932",
"created_at": "2022-09-04T14:39:18.428651Z",
"structure_string": "Ga2 P2 O8\n1.0\n3.536611 -3.542228 0.000000\n3.536611 3.542228 0.000000\n0.000000 0.000000 7.002098\nGa P O\n2 2 8\ndirect\n0.812869 0.812869 0.000000 Ga\n0.187131 0.187131 0.500000 Ga\n0.316387 0.683613 0.250000 P\n0.683613 0.316387 0.750000 P\n0.833633 0.226077 0.568163 O\n0.166367 0.773923 0.068163 O\n0.773923 0.166367 0.931837 O\n0.732775 0.617799 0.784884 O\n0.226077 0.833633 0.431837 O\n0.617799 0.732775 0.215116 O\n0.382201 0.267225 0.715116 O\n0.267225 0.382201 0.284884 O\n",
"nsites": 12,
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"P",
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],
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"density_atomic": 0.06840049750777301,
"volume": 175.43732044692106,
"volume_molar": 8.80423531907154,
"formula_full": "Ga2 P2 O8",
"formula_reduced": "GaPO4",
"formula_anonymous": "ABC4",
"energy": -87.49673439,
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"updated_at": "2021-11-28T01:34:42.857000Z",
"spacegroup": 20
},
{
"id": "mp-1239205",
"created_at": "2022-09-04T14:39:18.846450Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n6.023637 0.000000 0.000000\n0.000000 6.927959 0.000000\n0.000000 6.937173 13.252026\nTa Cr Ag S\n2 6 4 16\ndirect\n0.500000 0.000000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000744 0.248942 0.502336 Cr\n0.000744 0.751058 0.997664 Cr\n0.999256 0.751058 0.497664 Cr\n0.999256 0.248942 0.002336 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.659463 0.000000 0.750000 Ag\n0.340537 0.000000 0.250000 Ag\n0.978915 0.500000 0.250000 Ag\n0.021085 0.500000 0.750000 Ag\n0.161219 0.104714 0.394447 S\n0.161219 0.895286 0.105553 S\n0.831587 0.396836 0.600884 S\n0.831587 0.603164 0.899116 S\n0.838781 0.895286 0.605553 S\n0.838781 0.104714 0.894447 S\n0.168413 0.603164 0.399116 S\n0.168413 0.396836 0.100884 S\n0.333640 0.151060 0.604431 S\n0.333640 0.848940 0.895569 S\n0.666360 0.848940 0.395569 S\n0.666360 0.151060 0.104431 S\n0.670287 0.357702 0.396915 S\n0.670287 0.642298 0.103085 S\n0.329713 0.642298 0.603085 S\n0.329713 0.357702 0.896915 S\n",
"nsites": 28,
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"elements": [
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"Ag",
"S"
],
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"density": 4.859421876961161,
"density_atomic": 0.05063043409463196,
"volume": 553.027057750798,
"volume_molar": 11.894309949514124,
"formula_full": "Ta2 Cr6 Ag4 S16",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -183.92170521,
"energy_per_atom": -6.5686323289285715,
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"updated_at": "2021-11-28T01:34:26.187000Z",
"spacegroup": 13
},
{
"id": "mp-636598",
"created_at": "2022-09-04T14:39:18.899090Z",
"structure_string": "Rb8 Zn4 Br16\n1.0\n9.926112 0.000000 0.000000\n0.000000 7.786980 0.000000\n0.000000 7.725967 13.700115\nRb Zn Br\n8 4 16\ndirect\n0.622833 0.341148 0.396856 Rb\n0.014590 0.918324 0.327841 Rb\n0.514590 0.081676 0.172159 Rb\n0.485410 0.918324 0.827841 Rb\n0.877167 0.341148 0.896856 Rb\n0.985410 0.081676 0.672159 Rb\n0.122833 0.658852 0.103144 Rb\n0.377167 0.658852 0.603144 Rb\n0.726171 0.674056 0.076736 Zn\n0.273829 0.325944 0.923264 Zn\n0.773829 0.674056 0.576736 Zn\n0.226171 0.325944 0.423264 Zn\n0.017410 0.674815 0.583849 Br\n0.517410 0.325185 0.916151 Br\n0.679717 0.786994 0.414079 Br\n0.179717 0.213006 0.085921 Br\n0.677877 0.886765 0.634845 Br\n0.822123 0.886765 0.134845 Br\n0.982590 0.325185 0.416151 Br\n0.482590 0.674815 0.083849 Br\n0.322123 0.113235 0.365155 Br\n0.820283 0.786994 0.914079 Br\n0.804536 0.338612 0.182696 Br\n0.177877 0.113235 0.865155 Br\n0.304536 0.661388 0.317304 Br\n0.320283 0.213006 0.585921 Br\n0.195464 0.661388 0.817304 Br\n0.695464 0.338612 0.682696 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.4872305494311755,
"density_atomic": 0.0264414695339073,
"volume": 1058.9426568782085,
"volume_molar": 22.77536334460341,
"formula_full": "Rb8 Zn4 Br16",
"formula_reduced": "Rb2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -87.88663832,
"energy_per_atom": -3.1388085114285715,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:40.596000Z",
"spacegroup": 14
},
{
"id": "mp-1110792",
"created_at": "2022-09-04T14:48:09.707179Z",
"structure_string": "Na3 In1 Cl6\n1.0\n0.000000 5.214730 5.214730\n5.214730 0.000000 5.214730\n5.214730 5.214730 0.000000\nNa In Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.758136 0.241864 0.241864 Cl\n0.241864 0.241864 0.758136 Cl\n0.241864 0.758136 0.758136 Cl\n0.241864 0.758136 0.241864 Cl\n0.758136 0.241864 0.758136 Cl\n0.758136 0.758136 0.241864 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"In",
"Cl"
],
"chemical_system": "Cl-In-Na",
"density": 2.3215210493701015,
"density_atomic": 0.035259367945416085,
"volume": 283.6125711465017,
"volume_molar": 17.079548247497478,
"formula_full": "Na3 In1 Cl6",
"formula_reduced": "Na3InCl6",
"formula_anonymous": "AB3C6",
"energy": -35.40907678,
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"energy_uncorrected": -31.725076779999995,
"band_gap": 3.2887,
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"updated_at": "2021-11-28T01:38:29.401000Z",
"spacegroup": 225
},
{
"id": "mp-1180600",
"created_at": "2022-09-04T14:39:19.007041Z",
"structure_string": "Li4 Mg4 Al12 H48\n1.0\n6.967593 0.000000 -4.861779\n0.000000 8.839742 0.000000\n0.007079 0.000000 14.552409\nLi Mg Al H\n4 4 12 48\ndirect\n0.128768 0.029046 0.881898 Li\n0.871232 0.529046 0.618102 Li\n0.871232 0.970954 0.118102 Li\n0.128768 0.470954 0.381898 Li\n0.632792 0.969988 0.384856 Mg\n0.367208 0.469988 0.115144 Mg\n0.367208 0.030012 0.615144 Mg\n0.632792 0.530012 0.884856 Mg\n0.761128 0.873329 0.650997 Al\n0.238872 0.373329 0.849003 Al\n0.238872 0.126671 0.349003 Al\n0.761128 0.626671 0.150997 Al\n0.474775 0.620997 0.359484 Al\n0.525225 0.120997 0.140516 Al\n0.525225 0.379003 0.640516 Al\n0.474775 0.879003 0.859484 Al\n0.960891 0.249765 0.998006 Al\n0.039109 0.749765 0.501994 Al\n0.039109 0.750235 0.001994 Al\n0.960891 0.250235 0.498006 Al\n0.605140 0.927691 0.676667 H\n0.394860 0.427691 0.823333 H\n0.394860 0.072309 0.323333 H\n0.605140 0.572309 0.176667 H\n0.650848 0.907520 0.516495 H\n0.349152 0.407520 0.983505 H\n0.349152 0.092480 0.483505 H\n0.650848 0.592480 0.016495 H\n0.786572 0.693681 0.670112 H\n0.213428 0.193681 0.829888 H\n0.213428 0.306319 0.329888 H\n0.786572 0.806319 0.170112 H\n0.949052 0.977179 0.719965 H\n0.050948 0.477179 0.780035 H\n0.050948 0.022821 0.280035 H\n0.949052 0.522821 0.219965 H\n0.487546 0.788545 0.314990 H\n0.512454 0.288545 0.185010 H\n0.512454 0.211455 0.685010 H\n0.487546 0.711455 0.814990 H\n0.690856 0.567630 0.454449 H\n0.309144 0.067630 0.045551 H\n0.309144 0.432370 0.545551 H\n0.690856 0.932370 0.954449 H\n0.384990 0.512585 0.248786 H\n0.615010 0.012585 0.251214 H\n0.615010 0.487415 0.751214 H\n0.384990 0.987415 0.748786 H\n0.329781 0.621624 0.396674 H\n0.670219 0.121624 0.103326 H\n0.670219 0.378376 0.603326 H\n0.329781 0.878376 0.896674 H\n0.954089 0.186021 0.892281 H\n0.045911 0.686021 0.607719 H\n0.045911 0.813979 0.107719 H\n0.954089 0.313979 0.392281 H\n0.762021 0.343332 0.954107 H\n0.237979 0.843332 0.545893 H\n0.237979 0.656668 0.045893 H\n0.762021 0.156668 0.454107 H\n0.129789 0.377577 0.064206 H\n0.870211 0.877577 0.435794 H\n0.870211 0.622423 0.935794 H\n0.129789 0.122423 0.564206 H\n0.993350 0.128275 0.089405 H\n0.006650 0.628275 0.410595 H\n0.006650 0.871725 0.910595 H\n0.993350 0.371725 0.589405 H\n",
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"elements": [
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],
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"density_atomic": 0.07584103816610502,
"volume": 896.6121989399488,
"volume_molar": 7.940477748749257,
"formula_full": "Li4 Mg4 Al12 H48",
"formula_reduced": "LiMg(AlH4)3",
"formula_anonymous": "ABC3D12",
"energy": -234.95831679000003,
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"updated_at": "2021-11-28T01:34:25.544000Z",
"spacegroup": 14
},
{
"id": "mp-1173151",
"created_at": "2022-09-04T14:39:19.249867Z",
"structure_string": "Sr4 Si4 O12\n1.0\n4.422830 0.161191 0.000000\n-0.420088 7.625223 0.000000\n0.000000 0.000000 10.902415\nSr Si O\n4 4 12\ndirect\n0.784967 0.985849 0.715512 Sr\n0.715057 0.230853 0.138423 Sr\n0.784967 0.485849 0.784488 Sr\n0.715057 0.730853 0.361577 Sr\n0.240760 0.691041 0.596363 Si\n0.240760 0.191041 0.903637 Si\n0.822874 0.218793 0.468324 Si\n0.822874 0.718793 0.031676 Si\n0.208899 0.177079 0.049557 O\n0.208899 0.677079 0.450443 O\n0.604281 0.197908 0.864728 O\n0.604281 0.697908 0.635272 O\n0.874139 0.288856 0.603522 O\n0.728981 0.518469 0.040763 O\n0.874139 0.788856 0.896478 O\n0.728981 0.018469 0.459237 O\n0.671010 0.354844 0.357918 O\n0.671010 0.854844 0.142082 O\n0.031031 0.305408 0.348774 O\n0.031031 0.805408 0.151226 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 368.42290552265007,
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"formula_full": "Sr4 Si4 O12",
"formula_reduced": "SrSiO3",
"formula_anonymous": "ABC3",
"energy": -138.61023709,
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"updated_at": "2021-11-28T01:34:31.859000Z",
"spacegroup": 7
},
{
"id": "mp-1154534",
"created_at": "2022-09-04T14:39:19.057269Z",
"structure_string": "Zn12 Si12 Sb8 O48\n1.0\n-6.194345 6.194345 6.194345\n6.194345 -6.194345 6.194345\n6.194345 6.194345 -6.194345\nZn Si Sb O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.597348 0.892481 0.369439 O\n0.369439 0.597348 0.892481 O\n0.272092 0.295133 0.902652 O\n0.476958 0.607519 0.204867 O\n0.295133 0.892481 0.023042 O\n0.130561 0.023042 0.227908 O\n0.369439 0.272092 0.476958 O\n0.892481 0.369439 0.597348 O\n0.204867 0.227908 0.597348 O\n0.476958 0.369439 0.272092 O\n0.892481 0.023042 0.295133 O\n0.607519 0.902652 0.130561 O\n0.902652 0.130561 0.607519 O\n0.272092 0.476958 0.369439 O\n0.597348 0.204867 0.227908 O\n0.227908 0.597348 0.204867 O\n0.023042 0.295133 0.892481 O\n0.902652 0.272092 0.295133 O\n0.023042 0.227908 0.130561 O\n0.795133 0.772092 0.402652 O\n0.204867 0.476958 0.607519 O\n0.607519 0.204867 0.476958 O\n0.227908 0.130561 0.023042 O\n0.130561 0.607519 0.902652 O\n0.402652 0.107519 0.630561 O\n0.630561 0.402652 0.107519 O\n0.727908 0.704867 0.097348 O\n0.523042 0.392481 0.795133 O\n0.704867 0.107519 0.976958 O\n0.869439 0.976958 0.772092 O\n0.630561 0.727908 0.523042 O\n0.107519 0.630561 0.402652 O\n0.869439 0.392481 0.097348 O\n0.772092 0.869439 0.976958 O\n0.392481 0.795133 0.523042 O\n0.704867 0.097348 0.727908 O\n0.795133 0.523042 0.392481 O\n0.976958 0.772092 0.869439 O\n0.097348 0.727908 0.704867 O\n0.976958 0.704867 0.107519 O\n0.772092 0.402652 0.795133 O\n0.402652 0.795133 0.772092 O\n0.727908 0.523042 0.630561 O\n0.097348 0.869439 0.392481 O\n0.392481 0.097348 0.869439 O\n0.107519 0.976958 0.704867 O\n0.523042 0.630561 0.727908 O\n0.295133 0.902652 0.272092 O\n",
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],
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"density": 5.002345741542378,
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