HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=3",
"results": [
{
"id": "mp-1212095",
"created_at": "2022-09-04T14:39:43.442312Z",
"structure_string": "Ho2 Cr2 Te2 O12\n1.0\n-2.701832 -4.679711 0.000000\n-2.701832 4.679711 0.000000\n0.000000 0.000000 -8.643686\nHo Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.958780 0.312113 0.876025 O\n0.041220 0.687887 0.123975 O\n0.353333 0.041220 0.876025 O\n0.353333 0.312113 0.623975 O\n0.646667 0.958780 0.123975 O\n0.646667 0.687887 0.376025 O\n0.687887 0.646667 0.876025 O\n0.687887 0.041220 0.623975 O\n0.312113 0.353333 0.123975 O\n0.312113 0.958780 0.376025 O\n0.958780 0.646667 0.623975 O\n0.041220 0.353333 0.376025 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ho",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-Ho-O-Te",
"density": 6.693313264602621,
"density_atomic": 0.08235048340907186,
"volume": 218.57795188142262,
"volume_molar": 7.312817740346855,
"formula_full": "Ho2 Cr2 Te2 O12",
"formula_reduced": "HoCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -135.47657671,
"energy_per_atom": -7.526476483888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.23457671,
"band_gap": 1.4636,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9987484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.498000Z",
"spacegroup": 163
},
{
"id": "mp-771074",
"created_at": "2022-09-04T14:39:43.473432Z",
"structure_string": "Li14 Cr2 O12\n1.0\n2.820259 4.824833 0.000000\n-2.820259 4.824833 0.000000\n0.000000 0.004747 10.733919\nLi Cr O\n14 2 12\ndirect\n0.001016 0.621812 0.258905 Li\n0.999585 0.613338 0.861915 Li\n0.320111 0.707350 0.738311 Li\n0.026570 0.291568 0.741635 Li\n0.386955 0.614528 0.363254 Li\n0.334411 0.348022 0.592922 Li\n0.650804 0.688386 0.091986 Li\n0.348022 0.334411 0.092922 Li\n0.688386 0.650804 0.591986 Li\n0.614528 0.386955 0.863254 Li\n0.291568 0.026570 0.241635 Li\n0.707350 0.320111 0.238311 Li\n0.613338 0.999585 0.361915 Li\n0.621812 0.001016 0.758905 Li\n0.995261 0.009066 0.501991 Cr\n0.009066 0.995261 0.001991 Cr\n0.998341 0.704117 0.047907 O\n0.297171 0.712901 0.548496 O\n0.016571 0.285159 0.553589 O\n0.325348 0.363133 0.774834 O\n0.637511 0.689448 0.273737 O\n0.981472 0.996700 0.838673 O\n0.996700 0.981472 0.338673 O\n0.363133 0.325348 0.274834 O\n0.689448 0.637511 0.773737 O\n0.285159 0.016571 0.053589 O\n0.712901 0.297171 0.048496 O\n0.704117 0.998341 0.547907 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.234898119926572,
"density_atomic": 0.0958513959693233,
"volume": 292.11885457527654,
"volume_molar": 6.282788788936734,
"formula_full": "Li14 Cr2 O12",
"formula_reduced": "Li7CrO6",
"formula_anonymous": "AB6C7",
"energy": -163.46043236999998,
"energy_per_atom": -5.837872584642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.21843237,
"band_gap": 0.6721,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.658000Z",
"spacegroup": 9
},
{
"id": "mp-1046275",
"created_at": "2022-09-04T14:39:43.382966Z",
"structure_string": "Sr4 Y2 Cu4 Sb2 O14\n1.0\n-2.712814 2.728244 12.329042\n2.712814 -2.728244 12.329042\n2.712814 2.728244 -12.329042\nSr Y Cu Sb O\n4 2 4 2 14\ndirect\n0.635408 0.660664 0.012174 Sr\n0.364592 0.376766 0.025255 Sr\n0.148490 0.160664 0.025255 Sr\n0.851510 0.876766 0.012174 Sr\n0.000000 0.014781 0.014781 Y\n0.500000 0.514781 0.014781 Y\n0.566793 0.081718 0.515808 Cu\n0.433207 0.949016 0.514925 Cu\n0.065909 0.581718 0.514925 Cu\n0.934091 0.449016 0.515808 Cu\n0.257633 0.740616 0.498249 Sb\n0.742367 0.240616 0.482984 Sb\n0.614169 0.881068 0.995237 O\n0.385831 0.381068 0.266898 O\n0.804641 0.819398 0.504718 O\n0.195359 0.700076 0.014757 O\n0.814680 0.319398 0.014757 O\n0.185320 0.200076 0.504718 O\n0.314392 0.330224 0.525161 O\n0.685608 0.210769 0.015832 O\n0.305063 0.830224 0.015832 O\n0.694937 0.710769 0.525161 O\n0.174949 0.676743 0.524530 O\n0.825051 0.349581 0.501794 O\n0.652213 0.176743 0.501794 O\n0.347787 0.849581 0.524530 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-O-Sb-Sr-Y",
"density": 5.686723962863575,
"density_atomic": 0.07123292825983672,
"volume": 364.99973586877775,
"volume_molar": 8.454153026017694,
"formula_full": "Sr4 Y2 Cu4 Sb2 O14",
"formula_reduced": "Sr2YCu2SbO7",
"formula_anonymous": "ABC2D2E7",
"energy": -174.93367204,
"energy_per_atom": -6.728218155384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.31567204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.306000Z",
"spacegroup": 46
},
{
"id": "mp-1186629",
"created_at": "2022-09-04T14:39:43.457961Z",
"structure_string": "Pm1 Se3\n1.0\n-2.080887 2.080887 5.379528\n2.080887 -2.080887 5.379528\n2.080887 2.080887 -5.379528\nPm Se\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pm",
"Se"
],
"chemical_system": "Pm-Se",
"density": 6.805732163822046,
"density_atomic": 0.042929796878139,
"volume": 93.1753767984145,
"volume_molar": 14.027880861152259,
"formula_full": "Pm1 Se3",
"formula_reduced": "PmSe3",
"formula_anonymous": "AB3",
"energy": -20.29414636,
"energy_per_atom": -5.07353659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.87814636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.230000Z",
"spacegroup": 139
},
{
"id": "mp-1228272",
"created_at": "2022-09-04T14:39:43.495364Z",
"structure_string": "Ba3 U1 In2 O9\n1.0\n3.045636 -5.275196 0.000000\n3.045636 5.275196 0.000000\n0.000000 0.000000 7.517299\nBa U In O\n3 1 2 9\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.800887 Ba\n0.333333 0.666667 0.199113 Ba\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.336986 In\n0.333333 0.666667 0.663014 In\n0.675314 0.837657 0.839416 O\n0.324686 0.162343 0.160584 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.162343 0.324686 0.839416 O\n0.837657 0.675314 0.160584 O\n0.500000 0.500000 0.500000 O\n0.162343 0.837657 0.839416 O\n0.837657 0.162343 0.160584 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"U",
"In",
"O"
],
"chemical_system": "Ba-In-O-U",
"density": 7.037009606948507,
"density_atomic": 0.06209874753368406,
"volume": 241.55076544601144,
"volume_molar": 9.697684734677502,
"formula_full": "Ba3 U1 In2 O9",
"formula_reduced": "Ba3UIn2O9",
"formula_anonymous": "AB2C3D9",
"energy": -111.57259087,
"energy_per_atom": -7.438172724666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.38959087,
"band_gap": 1.3951999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.557000Z",
"spacegroup": 164
},
{
"id": "mp-1210175",
"created_at": "2022-09-04T14:39:43.463302Z",
"structure_string": "Na1 Ni2 Mo2 O10\n1.0\n4.404207 2.966060 -2.254783\n4.404207 -2.966060 -2.254783\n0.263121 0.000000 -7.888265\nNa Ni Mo O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.425702 0.425702 0.772933 Mo\n0.574298 0.574298 0.227067 Mo\n0.721178 0.721178 0.988184 O\n0.278822 0.278822 0.011816 O\n0.332684 0.332684 0.616612 O\n0.667316 0.667316 0.383388 O\n0.297014 0.791332 0.739970 O\n0.702986 0.208668 0.260030 O\n0.208668 0.702986 0.260030 O\n0.791332 0.297014 0.739970 O\n0.193222 0.193222 0.415697 O\n0.806778 0.806778 0.584303 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Ni",
"Mo",
"O"
],
"chemical_system": "Mo-Na-Ni-O",
"density": 4.03512204964018,
"density_atomic": 0.07404787670632897,
"volume": 202.5716423914412,
"volume_molar": 8.132766296437612,
"formula_full": "Na1 Ni2 Mo2 O10",
"formula_reduced": "NaNi2(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -106.35075798,
"energy_per_atom": -7.090050532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.99475798,
"band_gap": 0.0654999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.001252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.580000Z",
"spacegroup": 12
},
{
"id": "mp-1246869",
"created_at": "2022-09-04T14:39:43.493269Z",
"structure_string": "In16 Ge16 N32\n1.0\n5.798437 0.000000 0.000000\n0.000000 10.772251 0.000000\n0.000000 0.000000 14.180526\nIn Ge N\n16 16 32\ndirect\n0.803139 0.999612 0.419204 In\n0.303139 0.500388 0.580796 In\n0.196861 0.499612 0.080796 In\n0.696861 0.000388 0.919204 In\n0.196861 0.000388 0.580796 In\n0.696861 0.499612 0.419204 In\n0.803139 0.500388 0.919204 In\n0.303139 0.999612 0.080796 In\n0.898793 0.227373 0.321718 In\n0.398793 0.272627 0.678282 In\n0.101207 0.727373 0.178282 In\n0.601207 0.772627 0.821718 In\n0.101207 0.772627 0.678282 In\n0.601207 0.727373 0.321718 In\n0.898793 0.272627 0.821718 In\n0.398793 0.227373 0.178282 In\n0.790860 0.994686 0.187711 Ge\n0.290860 0.505314 0.812289 Ge\n0.209140 0.494686 0.312289 Ge\n0.709140 0.005314 0.687711 Ge\n0.209140 0.005314 0.812289 Ge\n0.709140 0.494686 0.187711 Ge\n0.790860 0.505314 0.687711 Ge\n0.290860 0.994686 0.312289 Ge\n0.869520 0.262587 0.060488 Ge\n0.369520 0.237413 0.939512 Ge\n0.130480 0.762586 0.439512 Ge\n0.630480 0.737414 0.560488 Ge\n0.130480 0.737414 0.939512 Ge\n0.630480 0.762586 0.060488 Ge\n0.869520 0.237413 0.560488 Ge\n0.369520 0.262587 0.439512 Ge\n0.417931 0.431515 0.219565 N\n0.917931 0.068485 0.780435 N\n0.582069 0.931515 0.280435 N\n0.082069 0.568485 0.719565 N\n0.582069 0.568485 0.780435 N\n0.082069 0.931515 0.219565 N\n0.417931 0.068485 0.719565 N\n0.917931 0.431515 0.280435 N\n0.694089 0.299688 0.458625 N\n0.194089 0.200312 0.541375 N\n0.305911 0.799688 0.041375 N\n0.805911 0.700312 0.958625 N\n0.305911 0.700312 0.541375 N\n0.805911 0.799688 0.458625 N\n0.694089 0.200312 0.958625 N\n0.194089 0.299688 0.041375 N\n0.774382 0.426661 0.071664 N\n0.274382 0.073339 0.928336 N\n0.225618 0.926661 0.428336 N\n0.725618 0.573339 0.571664 N\n0.225618 0.573339 0.928336 N\n0.725618 0.926661 0.071664 N\n0.774382 0.073339 0.571664 N\n0.274382 0.426661 0.428336 N\n0.793947 0.172760 0.173340 N\n0.293947 0.327240 0.826660 N\n0.206053 0.672760 0.326660 N\n0.706053 0.827240 0.673340 N\n0.206053 0.827240 0.826660 N\n0.706053 0.672760 0.173340 N\n0.793947 0.327240 0.673340 N\n0.293947 0.172760 0.326660 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"In",
"Ge",
"N"
],
"chemical_system": "Ge-In-N",
"density": 6.463220401268254,
"density_atomic": 0.07225538615851916,
"volume": 885.7471173095955,
"volume_molar": 8.334521590941588,
"formula_full": "In16 Ge16 N32",
"formula_reduced": "InGeN2",
"formula_anonymous": "ABC2",
"energy": -384.86678706,
"energy_per_atom": -6.0135435478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.31478706,
"band_gap": 0.9608999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.489000Z",
"spacegroup": 61
},
{
"id": "mp-1046495",
"created_at": "2022-09-04T14:39:43.342633Z",
"structure_string": "Sr4 Al2 Cu4 Bi2 O14\n1.0\n5.156332 -0.002682 -1.186717\n-0.281559 5.179886 -1.205955\n0.288856 0.306623 13.002564\nSr Al Cu Bi O\n4 2 4 2 14\ndirect\n0.333609 0.367004 0.725026 Sr\n0.613387 0.634466 0.276477 Sr\n0.833737 0.860504 0.724930 Sr\n0.113223 0.143129 0.276426 Sr\n0.986992 0.008080 0.000563 Al\n0.486395 0.498266 0.000751 Al\n0.924269 0.448812 0.889853 Cu\n0.040423 0.558850 0.110940 Cu\n0.424740 0.945481 0.890110 Cu\n0.540720 0.055862 0.110978 Cu\n0.244624 0.744598 0.500790 Bi\n0.744094 0.259398 0.500931 Bi\n0.159625 0.338735 0.501087 O\n0.660129 0.665328 0.500905 O\n0.251520 0.273328 0.901762 O\n0.359273 0.728444 0.100492 O\n0.751833 0.131522 0.900900 O\n0.858640 0.875358 0.099540 O\n0.603128 0.625740 0.897736 O\n0.713559 0.376144 0.103167 O\n0.103790 0.776037 0.898062 O\n0.213836 0.231275 0.103823 O\n0.320163 0.842946 0.685062 O\n0.639297 0.161182 0.316778 O\n0.820369 0.346565 0.685220 O\n0.138076 0.658423 0.316669 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Cu",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Cu-O-Sr",
"density": 6.151762769995346,
"density_atomic": 0.07406055005616333,
"volume": 351.0640952610138,
"volume_molar": 8.131374605553363,
"formula_full": "Sr4 Al2 Cu4 Bi2 O14",
"formula_reduced": "Sr2AlCu2BiO7",
"formula_anonymous": "ABC2D2E7",
"energy": -164.53778094999998,
"energy_per_atom": -6.328376190384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.91978095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0005732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.667000Z",
"spacegroup": 9
},
{
"id": "mp-777623",
"created_at": "2022-09-04T14:39:46.757407Z",
"structure_string": "Na8 Mn4 C8 S2 O32\n1.0\n0.000000 7.107822 7.148521\n6.806065 0.000000 7.148521\n6.806065 7.107822 0.000000\nNa Mn C S O\n8 4 8 2 32\ndirect\n0.545914 0.545914 0.954086 Na\n0.959833 0.540167 0.540167 Na\n0.709833 0.290167 0.290167 Na\n0.295914 0.295914 0.704086 Na\n0.954086 0.954086 0.545914 Na\n0.540167 0.959833 0.959833 Na\n0.290167 0.709833 0.709833 Na\n0.704086 0.704086 0.295914 Na\n0.125000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.919898 0.268926 0.913008 C\n0.268926 0.919898 0.898168 C\n0.336992 0.351832 0.330102 C\n0.898168 0.913008 0.268926 C\n0.351832 0.336992 0.981074 C\n0.913008 0.898168 0.919898 C\n0.981074 0.330102 0.351832 C\n0.330102 0.981074 0.336992 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.947500 0.273630 0.765679 O\n0.280690 0.776454 0.919570 O\n0.776454 0.280690 0.023286 O\n0.310417 0.487557 0.210867 O\n0.762443 0.939583 0.258841 O\n0.273630 0.947500 0.013190 O\n0.484321 0.236810 0.302500 O\n0.013190 0.765679 0.273630 O\n0.226714 0.330430 0.473546 O\n0.919570 0.023286 0.280690 O\n0.565904 0.556401 0.315389 O\n0.693599 0.684096 0.687694 O\n0.258841 0.039133 0.762443 O\n0.210867 0.991159 0.310417 O\n0.562306 0.315389 0.556401 O\n0.315389 0.562306 0.565904 O\n0.934611 0.687694 0.684096 O\n0.687694 0.934611 0.693599 O\n0.039133 0.258841 0.939583 O\n0.991159 0.210867 0.487557 O\n0.556401 0.565904 0.562306 O\n0.684096 0.693599 0.934611 O\n0.330430 0.226714 0.969310 O\n0.023286 0.919570 0.776454 O\n0.236810 0.484321 0.976370 O\n0.765679 0.013190 0.947500 O\n0.976370 0.302500 0.236810 O\n0.487557 0.310417 0.991159 O\n0.939583 0.762443 0.039133 O\n0.473546 0.969310 0.226714 O\n0.969310 0.473546 0.330430 O\n0.302500 0.976370 0.484321 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Mn-Na-O-S",
"density": 2.5830258240435877,
"density_atomic": 0.07807552821450066,
"volume": 691.6379720370664,
"volume_molar": 7.71322448623733,
"formula_full": "Na8 Mn4 C8 S2 O32",
"formula_reduced": "Na4Mn2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -394.68057382,
"energy_per_atom": -7.308899515185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.02457382,
"band_gap": 0.2327,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.292000Z",
"spacegroup": 70
},
{
"id": "mp-976411",
"created_at": "2022-09-04T14:39:46.779491Z",
"structure_string": "Li4\n1.0\n1.535535 -2.659625 0.000000\n1.535535 2.659625 0.000000\n0.000000 0.000000 9.825363\nLi\n4\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.250000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.750000 Li\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Li"
],
"chemical_system": "Li",
"density": 0.5744766835932253,
"density_atomic": 0.04984266608747936,
"volume": 80.25252888718995,
"volume_molar": 12.0823006326156,
"formula_full": "Li4",
"formula_reduced": "Li",
"formula_anonymous": "A",
"energy": -7.62450131,
"energy_per_atom": -1.9061253275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.62450131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.452000Z",
"spacegroup": 194
},
{
"id": "mp-1021425",
"created_at": "2022-09-04T14:39:43.362398Z",
"structure_string": "Rb2 Mg12 Sn2\n1.0\n5.224371 0.000000 0.000000\n0.000000 7.053437 0.000000\n0.000000 0.000000 12.196346\nRb Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.167508 Rb\n0.500000 0.000000 0.667508 Rb\n0.000000 0.216430 0.073511 Mg\n0.000000 0.783570 0.073511 Mg\n0.000000 0.500000 0.832439 Mg\n0.500000 0.241591 0.918714 Mg\n0.500000 0.758409 0.918714 Mg\n0.500000 0.500000 0.661381 Mg\n0.000000 0.716430 0.573511 Mg\n0.000000 0.283570 0.573511 Mg\n0.000000 0.000000 0.332439 Mg\n0.500000 0.741591 0.418714 Mg\n0.500000 0.258409 0.418714 Mg\n0.500000 0.000000 0.161381 Mg\n0.000000 0.500000 0.354223 Sn\n0.000000 0.000000 0.854223 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Sn"
],
"chemical_system": "Mg-Rb-Sn",
"density": 2.5863796693761993,
"density_atomic": 0.035600446465863474,
"volume": 449.4325658343096,
"volume_molar": 16.91591358488862,
"formula_full": "Rb2 Mg12 Sn2",
"formula_reduced": "RbMg6Sn",
"formula_anonymous": "ABC6",
"energy": -26.54534651,
"energy_per_atom": -1.659084156875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.54534651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.980000Z",
"spacegroup": 38
},
{
"id": "mp-768068",
"created_at": "2022-09-04T14:39:43.570620Z",
"structure_string": "Li2 Mn1 Fe3 O8\n1.0\n2.928397 5.135133 0.000000\n-2.928397 5.135133 0.000000\n0.000000 3.447195 4.913533\nLi Mn Fe O\n2 1 3 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.743659 0.247052 0.793066 O\n0.729568 0.729568 0.787536 O\n0.247052 0.743659 0.793066 O\n0.229177 0.229177 0.786768 O\n0.770823 0.770823 0.213232 O\n0.752948 0.256341 0.206934 O\n0.270432 0.270432 0.212464 O\n0.256341 0.752948 0.206934 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.09413954334275,
"density_atomic": 0.09473762939683926,
"volume": 147.77654971032115,
"volume_molar": 6.356651309876367,
"formula_full": "Li2 Mn1 Fe3 O8",
"formula_reduced": "Li2MnFe3O8",
"formula_anonymous": "AB2C3D8",
"energy": -102.58785581,
"energy_per_atom": -7.327703986428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.65585581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0007554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.878000Z",
"spacegroup": 12
}
]
}