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{
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"results": [
{
"id": "mp-772148",
"created_at": "2022-09-04T14:40:18.922543Z",
"structure_string": "Li4 Mn5 Nb3 O16\n1.0\n6.137945 0.000000 0.000000\n-3.036859 5.355294 0.000000\n-0.020028 -0.078137 9.963619\nLi Mn Nb O\n4 5 3 16\ndirect\n0.344342 0.675597 0.895143 Li\n0.002749 0.000251 0.004757 Li\n0.019630 0.006168 0.495388 Li\n0.674701 0.341159 0.376488 Li\n0.163352 0.829013 0.212354 Mn\n0.310168 0.654441 0.490830 Mn\n0.164847 0.334491 0.215766 Mn\n0.334548 0.167651 0.717868 Mn\n0.651375 0.324518 0.011111 Mn\n0.651213 0.829074 0.218700 Nb\n0.826811 0.659515 0.714932 Nb\n0.828275 0.167219 0.714806 Nb\n0.146178 0.835370 0.608158 O\n0.043186 0.527559 0.320903 O\n0.357539 0.698870 0.096291 O\n0.984317 0.968296 0.316092 O\n0.973638 0.987220 0.821128 O\n0.143588 0.307848 0.605033 O\n0.492315 0.970689 0.333178 O\n0.478617 0.513714 0.326872 O\n0.302420 0.146120 0.113133 O\n0.683469 0.841416 0.602945 O\n0.530489 0.493900 0.831169 O\n0.533825 0.041250 0.831371 O\n0.696808 0.349807 0.597241 O\n0.837802 0.683109 0.102616 O\n0.976637 0.487880 0.823967 O\n0.847158 0.158157 0.109596 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Nb",
"O"
],
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"density": 4.24459342621321,
"density_atomic": 0.08549379756455226,
"volume": 327.50913864667837,
"volume_molar": 7.043950475416619,
"formula_full": "Li4 Mn5 Nb3 O16",
"formula_reduced": "Li4Mn5Nb3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -231.28608033,
"energy_per_atom": -8.260217154642858,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.467000Z",
"spacegroup": 1
},
{
"id": "mp-1216953",
"created_at": "2022-09-04T14:39:59.375272Z",
"structure_string": "U4 Mn4 Al4\n1.0\n-2.599251 -4.507766 0.000000\n-2.497172 4.449161 0.000000\n0.000000 0.000000 -8.745086\nU Mn Al\n4 4 4\ndirect\n0.652709 0.303773 0.528897 U\n0.342379 0.685706 0.436637 U\n0.342379 0.685706 0.063363 U\n0.652709 0.303773 0.971103 U\n0.845160 0.186572 0.250000 Mn\n0.340016 0.186990 0.250000 Mn\n0.998016 0.995500 0.500905 Mn\n0.998016 0.995500 0.999095 Mn\n0.160937 0.321180 0.750000 Al\n0.157644 0.822568 0.750000 Al\n0.665601 0.822499 0.750000 Al\n0.844434 0.690234 0.250000 Al\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Mn",
"Al"
],
"chemical_system": "Al-Mn-U",
"density": 10.648476751834371,
"density_atomic": 0.060128389897781,
"volume": 199.57294749452208,
"volume_molar": 10.015469847500844,
"formula_full": "U4 Mn4 Al4",
"formula_reduced": "UMnAl",
"formula_anonymous": "ABC",
"energy": -97.69903629,
"energy_per_atom": -8.1415863575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.69903629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3253643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.469000Z",
"spacegroup": 38
},
{
"id": "mp-606393",
"created_at": "2022-09-04T14:40:10.040756Z",
"structure_string": "Nb4 Br12 O4\n1.0\n11.932700 0.000000 0.000000\n0.000000 11.932700 0.000000\n0.000000 0.000000 4.001312\nNb Br O\n4 12 4\ndirect\n0.126188 0.373812 0.195785 Nb\n0.873812 0.626188 0.195785 Nb\n0.373812 0.873812 0.804215 Nb\n0.626188 0.126188 0.804215 Nb\n0.601425 0.898575 0.744897 Br\n0.898575 0.398575 0.255103 Br\n0.398575 0.101425 0.744897 Br\n0.830704 0.104638 0.744663 Br\n0.101425 0.601425 0.255103 Br\n0.895362 0.830704 0.255337 Br\n0.169296 0.895362 0.744663 Br\n0.395362 0.669296 0.744663 Br\n0.669296 0.604638 0.255337 Br\n0.104638 0.169296 0.255337 Br\n0.330704 0.395362 0.255337 Br\n0.604638 0.330704 0.744663 Br\n0.880372 0.619628 0.747035 O\n0.619628 0.119628 0.252965 O\n0.119628 0.380372 0.747035 O\n0.380372 0.880372 0.252965 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Br",
"O"
],
"chemical_system": "Br-Nb-O",
"density": 4.064234525837835,
"density_atomic": 0.035103476943582,
"volume": 569.7441319600285,
"volume_molar": 17.155396799236534,
"formula_full": "Nb4 Br12 O4",
"formula_reduced": "NbBr3O",
"formula_anonymous": "ABC3",
"energy": -116.15235239,
"energy_per_atom": -5.8076176195,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.99635239,
"band_gap": 1.9659,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.470000Z",
"spacegroup": 113
},
{
"id": "mp-541218",
"created_at": "2022-09-04T14:40:22.557556Z",
"structure_string": "Gd4 P8 H36 O40\n1.0\n7.292042 0.000000 0.000000\n0.000000 10.003732 0.000000\n0.000000 0.000000 11.720811\nGd P H O\n4 8 36 40\ndirect\n0.250000 0.742444 0.250000 Gd\n0.250000 0.757556 0.750000 Gd\n0.750000 0.257556 0.750000 Gd\n0.750000 0.242444 0.250000 Gd\n0.414691 0.030103 0.072849 P\n0.414691 0.469897 0.927151 P\n0.085309 0.030103 0.427151 P\n0.085309 0.469897 0.572849 P\n0.585309 0.969897 0.927151 P\n0.585309 0.530103 0.072849 P\n0.914691 0.969897 0.572849 P\n0.914691 0.530103 0.427151 P\n0.056276 0.442052 0.242236 H\n0.056276 0.057948 0.757764 H\n0.443724 0.442052 0.257764 H\n0.443724 0.057948 0.742236 H\n0.943724 0.557948 0.757764 H\n0.943724 0.942052 0.242236 H\n0.556276 0.557948 0.742236 H\n0.556276 0.942052 0.257764 H\n0.299563 0.250000 0.000000 H\n0.200437 0.250000 0.500000 H\n0.700437 0.750000 0.000000 H\n0.799563 0.750000 0.500000 H\n0.036053 0.128578 0.073667 H\n0.036053 0.371422 0.926333 H\n0.463947 0.128578 0.426333 H\n0.463947 0.371422 0.573667 H\n0.963947 0.871422 0.926333 H\n0.963947 0.628578 0.073667 H\n0.536053 0.871422 0.573667 H\n0.536053 0.628578 0.426333 H\n0.161328 0.877443 0.985346 H\n0.161328 0.622557 0.014654 H\n0.338672 0.877443 0.514654 H\n0.338672 0.622557 0.485346 H\n0.838672 0.122557 0.014654 H\n0.838672 0.377443 0.985346 H\n0.661328 0.122557 0.485346 H\n0.661328 0.377443 0.514654 H\n0.116570 0.351832 0.139334 H\n0.116570 0.148168 0.860666 H\n0.383430 0.351832 0.360666 H\n0.383430 0.148168 0.639334 H\n0.883430 0.648168 0.860666 H\n0.883430 0.851832 0.139334 H\n0.616570 0.648168 0.639334 H\n0.616570 0.851832 0.360666 H\n0.960585 0.084986 0.333001 O\n0.960585 0.415014 0.666999 O\n0.539415 0.084986 0.166999 O\n0.539415 0.415014 0.833001 O\n0.039415 0.915014 0.666999 O\n0.039415 0.584986 0.333001 O\n0.460585 0.915014 0.833001 O\n0.460585 0.584986 0.166999 O\n0.226003 0.135183 0.473261 O\n0.226003 0.364817 0.526739 O\n0.273997 0.135183 0.026739 O\n0.273997 0.364817 0.973261 O\n0.773997 0.864817 0.526739 O\n0.773997 0.635183 0.473261 O\n0.726003 0.864817 0.973261 O\n0.726003 0.635183 0.026739 O\n0.046817 0.350556 0.210364 O\n0.046817 0.149444 0.789636 O\n0.453183 0.350556 0.289636 O\n0.453183 0.149444 0.710364 O\n0.953183 0.649444 0.789636 O\n0.953183 0.850556 0.210364 O\n0.546817 0.649444 0.710364 O\n0.546817 0.850556 0.289636 O\n0.691336 0.403333 0.106866 O\n0.691336 0.096667 0.893134 O\n0.808664 0.403333 0.393134 O\n0.808664 0.096667 0.606866 O\n0.308664 0.596667 0.893134 O\n0.308664 0.903333 0.106866 O\n0.191336 0.596667 0.606866 O\n0.191336 0.903333 0.393134 O\n0.902767 0.132441 0.088878 O\n0.902767 0.367559 0.911122 O\n0.597233 0.132441 0.411122 O\n0.597233 0.367559 0.588878 O\n0.097233 0.867559 0.911122 O\n0.097233 0.632441 0.088878 O\n0.402767 0.867559 0.588878 O\n0.402767 0.632441 0.411122 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Gd",
"P",
"H",
"O"
],
"chemical_system": "Gd-H-O-P",
"density": 3.01624214555666,
"density_atomic": 0.10292332297312262,
"volume": 855.005429847813,
"volume_molar": 5.851094373986177,
"formula_full": "Gd4 P8 H36 O40",
"formula_reduced": "GdP2H9O10",
"formula_anonymous": "AB2C9D10",
"energy": -589.80062299,
"energy_per_atom": -6.702279806704545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -562.32062299,
"band_gap": 2.8792,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9972968,
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"updated_at": "2021-11-28T01:34:52.470000Z",
"spacegroup": 52
},
{
"id": "mp-1100478",
"created_at": "2022-09-04T14:40:12.268867Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.869128 0.000000 0.000000\n0.000000 5.226457 0.000000\n0.000000 2.544174 19.398560\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.504222 0.998738 Li\n0.000000 0.753456 0.871034 Li\n0.500000 0.005840 0.746405 Li\n0.000000 0.257511 0.623864 Li\n0.500000 0.499928 0.500626 Li\n0.000000 0.246143 0.126208 Li\n0.500000 0.990448 0.254175 Li\n0.000000 0.739101 0.378257 Li\n0.000000 0.996498 0.501172 Li\n0.000000 0.005628 0.997337 Mn\n0.500000 0.741255 0.127954 Mn\n0.500000 0.268883 0.871101 Co\n0.000000 0.512782 0.745709 Co\n0.500000 0.779208 0.616353 Co\n0.500000 0.212007 0.384523 Co\n0.000000 0.484771 0.254206 Co\n0.500000 0.117127 0.056165 O\n0.000000 0.369073 0.928302 O\n0.500000 0.628131 0.806856 O\n0.000000 0.854362 0.683115 O\n0.500000 0.094704 0.568823 O\n0.000000 0.863313 0.183568 O\n0.500000 0.601322 0.307724 O\n0.000000 0.365805 0.431295 O\n0.500000 0.883510 0.942222 O\n0.000000 0.158067 0.815365 O\n0.500000 0.392602 0.691008 O\n0.000000 0.629080 0.567930 O\n0.500000 0.898398 0.432452 O\n0.000000 0.625863 0.070762 O\n0.500000 0.379696 0.197446 O\n0.000000 0.141265 0.319305 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.127256658753217,
"density_atomic": 0.11000772424824225,
"volume": 290.8886645794903,
"volume_molar": 5.474289011206616,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.21730389,
"energy_per_atom": -6.4755407465625,
"energy_above_hull": null,
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"energy_uncorrected": -184.69930389,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.472000Z",
"spacegroup": 6
},
{
"id": "mp-541931",
"created_at": "2022-09-04T14:40:31.838727Z",
"structure_string": "Zn1 Cd1 C4 S4 N4\n1.0\n-5.613161 5.613161 2.362996\n5.613161 -5.613161 2.362996\n5.613161 5.613161 -2.362996\nZn Cd C S N\n1 1 4 4 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.000000 0.000000 0.000000 Cd\n0.383037 0.033211 0.201367 C\n0.966789 0.168156 0.349825 C\n0.818331 0.616963 0.650175 C\n0.831844 0.181669 0.798633 C\n0.447716 0.172811 0.042209 S\n0.827189 0.869399 0.274905 S\n0.594494 0.552284 0.725095 S\n0.130601 0.405506 0.957791 S\n0.343696 0.935205 0.315149 N\n0.064795 0.379943 0.408491 N\n0.971453 0.656304 0.591509 N\n0.620057 0.028547 0.684851 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"Cd",
"C",
"S",
"N"
],
"chemical_system": "C-Cd-N-S-Zn",
"density": 2.2869328552107313,
"density_atomic": 0.04700997927222155,
"volume": 297.8091081242547,
"volume_molar": 12.810345490959438,
"formula_full": "Zn1 Cd1 C4 S4 N4",
"formula_reduced": "ZnCdC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -91.74042244,
"energy_per_atom": -6.552887317142857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:52.473000Z",
"spacegroup": 82
},
{
"id": "mp-773051",
"created_at": "2022-09-04T14:40:09.832197Z",
"structure_string": "Li4 Mn6 Se8 O24\n1.0\n-7.699992 0.000000 0.000000\n3.750825 7.680709 0.000000\n-0.354830 -3.110052 -10.341092\nLi Mn Se O\n4 6 8 24\ndirect\n0.751193 0.543792 0.929597 Li\n0.648386 0.545090 0.415733 Li\n0.351614 0.454910 0.584267 Li\n0.248807 0.456208 0.070403 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.938855 0.283956 0.783243 Mn\n0.945431 0.625915 0.673326 Mn\n0.054569 0.374085 0.326674 Mn\n0.061145 0.716044 0.216757 Mn\n0.712177 0.212237 0.479145 Se\n0.726944 0.245791 0.067155 Se\n0.676711 0.741181 0.204483 Se\n0.680432 0.817853 0.729870 Se\n0.319568 0.182147 0.270130 Se\n0.323289 0.258819 0.795517 Se\n0.273056 0.754209 0.932845 Se\n0.287823 0.787763 0.520855 Se\n0.902393 0.160624 0.427483 O\n0.958217 0.409712 0.151799 O\n0.751323 0.049269 0.025127 O\n0.785758 0.336211 0.640639 O\n0.740578 0.299391 0.923151 O\n0.778300 0.384190 0.407144 O\n0.868380 0.814232 0.813272 O\n0.857024 0.749636 0.096299 O\n0.808106 0.739611 0.336359 O\n0.642915 0.628887 0.604045 O\n0.799158 0.993506 0.659457 O\n0.490229 0.478410 0.846608 O\n0.509771 0.521590 0.153392 O\n0.200842 0.006494 0.340543 O\n0.357085 0.371113 0.395955 O\n0.191894 0.260389 0.663641 O\n0.142976 0.250364 0.903701 O\n0.131620 0.185768 0.186728 O\n0.221700 0.615810 0.592856 O\n0.259422 0.700609 0.076849 O\n0.214242 0.663789 0.359361 O\n0.248677 0.950731 0.974873 O\n0.041783 0.590288 0.848201 O\n0.097607 0.839376 0.572517 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Mn",
"Se",
"O"
],
"chemical_system": "Li-Mn-O-Se",
"density": 3.728034752245043,
"density_atomic": 0.06867383541859708,
"volume": 611.5866362202084,
"volume_molar": 8.769192405364308,
"formula_full": "Li4 Mn6 Se8 O24",
"formula_reduced": "Li2Mn3(SeO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -282.35627945,
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"energy_uncorrected": -255.86027945,
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"updated_at": "2021-11-28T01:34:52.474000Z",
"spacegroup": 2
},
{
"id": "mp-1225784",
"created_at": "2022-09-04T14:40:32.768784Z",
"structure_string": "Er6 Mn1 Ge2 S14\n1.0\n4.927122 -8.534025 0.000000\n4.927122 8.534025 0.000000\n0.000000 0.000000 5.674156\nEr Mn Ge S\n6 1 2 14\ndirect\n0.791098 0.101894 0.249965 Er\n0.898106 0.689204 0.249965 Er\n0.310796 0.208902 0.249965 Er\n0.541928 0.564663 0.750293 Er\n0.435337 0.977264 0.750293 Er\n0.022736 0.458072 0.750293 Er\n0.666667 0.333333 0.486916 Mn\n0.000000 0.000000 0.828479 Ge\n0.333333 0.666667 0.332633 Ge\n0.081664 0.234214 0.997575 S\n0.765786 0.847450 0.997575 S\n0.152550 0.918336 0.997575 S\n0.251445 0.432573 0.500994 S\n0.567427 0.818872 0.500994 S\n0.181128 0.748555 0.500994 S\n0.758922 0.172990 0.718381 S\n0.827010 0.585932 0.718381 S\n0.414068 0.241078 0.718381 S\n0.577479 0.496499 0.239439 S\n0.503501 0.080980 0.239439 S\n0.919020 0.422521 0.239439 S\n0.000000 0.000000 0.445327 S\n0.333333 0.666667 0.948926 S\n",
"nsites": 23,
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"elements": [
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"Mn",
"Ge",
"S"
],
"chemical_system": "Er-Ge-Mn-S",
"density": 5.751219091333755,
"density_atomic": 0.04820025567569736,
"volume": 477.1758920689011,
"volume_molar": 12.49400169268474,
"formula_full": "Er6 Mn1 Ge2 S14",
"formula_reduced": "Er6Mn(GeS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -144.61022326,
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