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{
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"results": [
{
"id": "mp-1187960",
"created_at": "2022-09-04T14:47:55.400711Z",
"structure_string": "Zn2 Os6\n1.0\n2.748761 -4.760993 0.000000\n2.748761 4.760993 0.000000\n0.000000 0.000000 4.362139\nZn Os\n2 6\ndirect\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.171200 0.342401 0.250000 Os\n0.657599 0.828800 0.250000 Os\n0.171200 0.828800 0.250000 Os\n0.828800 0.657599 0.750000 Os\n0.342401 0.171200 0.750000 Os\n0.828800 0.171200 0.750000 Os\n",
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"volume": 114.17315945752979,
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{
"id": "mp-777576",
"created_at": "2022-09-04T14:47:55.403172Z",
"structure_string": "Li32 Mn3 Cr13 O48\n1.0\n-5.023539 0.000000 0.000000\n-0.085570 -8.733606 0.000000\n1.581737 2.675183 19.253332\nLi Mn Cr O\n32 3 13 48\ndirect\n0.988294 0.168469 0.249755 Li\n0.873870 0.373986 0.375009 Li\n0.750540 0.250132 0.000040 Li\n0.744985 0.920624 0.999747 Li\n0.992660 0.167801 0.749833 Li\n0.755062 0.579286 0.499616 Li\n0.874848 0.375077 0.874960 Li\n0.753465 0.249971 0.500167 Li\n0.740634 0.920048 0.500129 Li\n0.626262 0.126430 0.124878 Li\n0.758589 0.579288 0.999620 Li\n0.510163 0.332250 0.250485 Li\n0.624247 0.124042 0.624975 Li\n0.499529 0.000985 0.250571 Li\n0.492447 0.668423 0.249977 Li\n0.506657 0.330723 0.750009 Li\n0.374547 0.874916 0.374886 Li\n0.502860 0.999817 0.750122 Li\n0.251583 0.749040 0.999428 Li\n0.489062 0.668801 0.749600 Li\n0.241001 0.420594 0.000271 Li\n0.373967 0.874596 0.875004 Li\n0.257724 0.080542 0.499998 Li\n0.250290 0.750730 0.499780 Li\n0.123606 0.623481 0.125092 Li\n0.243976 0.419674 0.500238 Li\n0.008006 0.830960 0.250473 Li\n0.253688 0.079314 0.999656 Li\n0.124472 0.624954 0.624958 Li\n0.001703 0.500133 0.249890 Li\n0.009691 0.832214 0.750338 Li\n0.000306 0.500741 0.749734 Li\n0.875102 0.041359 0.874697 Mn\n0.375817 0.541793 0.374979 Mn\n0.125209 0.291697 0.624701 Mn\n0.869026 0.705356 0.374610 Cr\n0.879249 0.038501 0.375158 Cr\n0.872154 0.712654 0.875499 Cr\n0.628421 0.797576 0.125886 Cr\n0.620242 0.461912 0.125175 Cr\n0.630686 0.788649 0.625437 Cr\n0.618159 0.455447 0.624579 Cr\n0.371185 0.212314 0.375188 Cr\n0.382217 0.539203 0.875476 Cr\n0.365924 0.207290 0.874553 Cr\n0.122362 0.952385 0.124213 Cr\n0.130016 0.287921 0.124889 Cr\n0.123361 0.962370 0.625249 Cr\n0.963894 0.103281 0.068898 O\n0.937499 0.787846 0.068752 O\n0.925304 0.426789 0.067699 O\n0.964019 0.108760 0.569290 O\n0.813001 0.962256 0.181298 O\n0.824700 0.323374 0.182286 O\n0.920867 0.786686 0.568787 O\n0.931938 0.427752 0.567686 O\n0.786141 0.646698 0.181145 O\n0.717830 0.853559 0.318881 O\n0.830147 0.964412 0.681303 O\n0.823304 0.324206 0.681894 O\n0.677199 0.534976 0.319142 O\n0.672961 0.176963 0.317567 O\n0.782740 0.643788 0.681313 O\n0.715063 0.857800 0.819534 O\n0.468105 0.607023 0.069578 O\n0.567411 0.713967 0.430718 O\n0.576251 0.073966 0.432276 O\n0.670407 0.535565 0.818690 O\n0.680033 0.177907 0.817935 O\n0.434365 0.923238 0.067106 O\n0.419499 0.285185 0.068514 O\n0.538472 0.396061 0.431177 O\n0.468824 0.603203 0.568999 O\n0.581397 0.715104 0.931608 O\n0.573440 0.073900 0.931773 O\n0.316390 0.826809 0.182934 O\n0.330304 0.464871 0.181297 O\n0.422549 0.926239 0.567752 O\n0.427250 0.284664 0.569183 O\n0.532992 0.396377 0.931457 O\n0.281476 0.143036 0.180415 O\n0.215099 0.358145 0.319358 O\n0.326985 0.823297 0.682468 O\n0.317772 0.463670 0.680870 O\n0.181461 0.677622 0.317693 O\n0.169799 0.036317 0.318516 O\n0.287685 0.145234 0.680975 O\n0.218496 0.352005 0.818769 O\n0.073445 0.574036 0.431861 O\n0.080197 0.214139 0.431091 O\n0.174251 0.675813 0.818016 O\n0.175295 0.032892 0.818770 O\n0.032230 0.893658 0.431141 O\n0.074497 0.572712 0.932334 O\n0.070543 0.213434 0.930496 O\n0.038607 0.896296 0.931224 O\n",
"nsites": 96,
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"elements": [
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"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.5990824012917098,
"density_atomic": 0.11364804240695625,
"volume": 844.7131861386463,
"volume_molar": 5.298939279953134,
"formula_full": "Li32 Mn3 Cr13 O48",
"formula_reduced": "Li32Mn3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -665.92902401,
"energy_per_atom": -6.936760666770834,
"energy_above_hull": null,
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"energy_uncorrected": -601.96202401,
"band_gap": 0.9846999999999996,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.861000Z",
"spacegroup": 1
},
{
"id": "mp-1262552",
"created_at": "2022-09-04T14:47:55.405882Z",
"structure_string": "Mg4 Si8\n1.0\n3.356154 -0.011754 1.019844\n-1.453482 7.697851 -1.205208\n-0.532860 1.232840 7.780667\nMg Si\n4 8\ndirect\n0.330480 0.098426 0.022043 Mg\n0.830480 0.598426 0.522043 Mg\n0.588991 0.984856 0.394513 Mg\n0.088991 0.484856 0.894513 Mg\n0.209799 0.292038 0.458296 Si\n0.709799 0.792038 0.958296 Si\n0.459352 0.541609 0.208816 Si\n0.582533 0.281570 0.703302 Si\n0.959352 0.041608 0.708816 Si\n0.082533 0.781570 0.203302 Si\n0.336720 0.801502 0.713030 Si\n0.836720 0.301502 0.213029 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Mg-Si",
"density": 2.567198996155022,
"density_atomic": 0.05763221476882138,
"volume": 208.2168809256297,
"volume_molar": 10.449261379519177,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.85113536,
"energy_per_atom": -3.9875946133333335,
"energy_above_hull": null,
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"energy_uncorrected": -48.41913536,
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"updated_at": "2021-11-28T01:38:18.984000Z",
"spacegroup": 12
},
{
"id": "mp-1093942",
"created_at": "2022-09-04T14:47:55.411030Z",
"structure_string": "Ta2 Cu1 Os1\n1.0\n-4.880764 5.339116 7.551137\n4.880764 -5.339116 7.551137\n4.880764 5.339116 -7.551137\nTa Cu Os\n2 1 1\ndirect\n0.000000 0.266426 0.266426 Ta\n0.000000 0.733574 0.733574 Ta\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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"elements": [
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"Os"
],
"chemical_system": "Cu-Os-Ta",
"density": 1.2988793869508233,
"density_atomic": 0.005081951136549447,
"volume": 787.0992641452134,
"volume_molar": 118.5005640193724,
"formula_full": "Ta2 Cu1 Os1",
"formula_reduced": "Ta2CuOs",
"formula_anonymous": "ABC2",
"energy": -22.17723696,
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"energy_uncorrected": -22.17723696,
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"updated_at": "2021-11-28T01:38:19.866000Z",
"spacegroup": 71
},
{
"id": "mp-1517910",
"created_at": "2022-09-04T14:47:55.481895Z",
"structure_string": "Sr1 Eu1 Dy1 Mn1 O6\n1.0\n-0.000000 -4.090103 -4.090103\n4.090103 -0.000000 -4.090103\n4.090103 -4.090103 0.000000\nSr Eu Dy Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732978 0.267022 0.267022 O\n0.267022 0.732978 0.732978 O\n0.732978 0.267022 0.732978 O\n0.267022 0.732978 0.267022 O\n0.732978 0.732978 0.267022 O\n0.267022 0.267022 0.732978 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Dy",
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"O"
],
"chemical_system": "Dy-Eu-Mn-O-Sr",
"density": 6.710517046124684,
"density_atomic": 0.07307473847116921,
"volume": 136.84619622614707,
"volume_molar": 8.241070561444385,
"formula_full": "Sr1 Eu1 Dy1 Mn1 O6",
"formula_reduced": "SrEuDyMnO6",
"formula_anonymous": "ABCDE6",
"energy": -84.41561530000001,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:17.778000Z",
"spacegroup": 216
},
{
"id": "mp-1205694",
"created_at": "2022-09-04T14:47:55.419246Z",
"structure_string": "Li1 Ca2 Re1 O6\n1.0\n-3.897299 -3.897299 0.000000\n-3.897299 0.000000 -3.897299\n0.000000 -3.897299 -3.897299\nLi Ca Re O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Re\n0.757534 0.757534 0.242466 O\n0.242466 0.242466 0.757534 O\n0.757534 0.242466 0.757534 O\n0.242466 0.757534 0.242466 O\n0.242466 0.757534 0.757534 O\n0.757534 0.242466 0.242466 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Re",
"O"
],
"chemical_system": "Ca-Li-O-Re",
"density": 5.179736911505289,
"density_atomic": 0.08446539671127405,
"volume": 118.39167741297362,
"volume_molar": 7.129713461934398,
"formula_full": "Li1 Ca2 Re1 O6",
"formula_reduced": "LiCa2ReO6",
"formula_anonymous": "ABC2D6",
"energy": -74.54683968,
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"updated_at": "2021-11-28T01:38:20.060000Z",
"spacegroup": 225
},
{
"id": "mp-758348",
"created_at": "2022-09-04T14:47:55.425482Z",
"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n1.456942 -4.203617 9.547819\n5.839903 -5.066501 -0.012340\n2.922998 5.070138 0.010423\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.500513 0.011390 0.259078 Li\n0.499445 0.322020 0.574251 Li\n0.002382 0.999250 0.000172 Mn\n0.001184 0.999301 0.499840 Mn\n0.998958 0.334015 0.333383 Mn\n0.999246 0.667269 0.166660 Mn\n0.997448 0.334013 0.833458 Mn\n0.000810 0.666112 0.666334 Mn\n0.501904 0.006159 0.748157 Al\n0.498066 0.327269 0.085219 Al\n0.500002 0.666682 0.416694 Al\n0.499930 0.666703 0.916665 Al\n0.709847 0.025357 0.097260 H\n0.289456 0.324133 0.202999 H\n0.710558 0.009133 0.630241 H\n0.287185 0.651898 0.057081 H\n0.290033 0.308134 0.735982 H\n0.704914 0.362141 0.426945 H\n0.295695 0.658062 0.558751 H\n0.704261 0.675278 0.274160 H\n0.699977 0.358966 0.955407 H\n0.295050 0.971260 0.406424 H\n0.712710 0.681528 0.776825 H\n0.299953 0.974262 0.877996 H\n0.103236 0.066319 0.318094 O\n0.606501 0.072731 0.054561 O\n0.392061 0.284893 0.249984 O\n0.098008 0.400189 0.148799 O\n0.103443 0.066986 0.817039 O\n0.607912 0.048573 0.583409 O\n0.896499 0.266116 0.016251 O\n0.391592 0.609293 0.095898 O\n0.100383 0.398338 0.651352 O\n0.393477 0.260661 0.778778 O\n0.896830 0.267265 0.515298 O\n0.601923 0.408430 0.386177 O\n0.398872 0.615628 0.603371 O\n0.103742 0.731378 0.483288 O\n0.896325 0.602148 0.350162 O\n0.596963 0.409082 0.917132 O\n0.601056 0.717763 0.229899 O\n0.398034 0.924988 0.447211 O\n0.105030 0.729787 0.984993 O\n0.899506 0.934877 0.181915 O\n0.894954 0.603104 0.847659 O\n0.608395 0.724182 0.737672 O\n0.402947 0.924361 0.916258 O\n0.902186 0.932772 0.684419 O\n",
"nsites": 48,
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"elements": [
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"H",
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],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.3151112344100198,
"density_atomic": 0.11306851043778349,
"volume": 424.5213792430054,
"volume_molar": 5.326098961314002,
"formula_full": "Li2 Mn6 Al4 H12 O24",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -329.74033842,
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"updated_at": "2021-11-28T01:38:18.968000Z",
"spacegroup": 2
},
{
"id": "mp-1027736",
"created_at": "2022-09-04T14:47:55.429415Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.700775 -2.945830 0.000000\n1.700775 2.945830 0.000000\n0.000000 0.000000 38.764852\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.706098 Te\n0.333333 0.666667 0.421064 Te\n0.333333 0.666667 0.518115 Te\n0.000000 0.000000 0.609069 Te\n0.000000 0.000000 0.093930 Mo\n0.333333 0.666667 0.281795 Mo\n0.000000 0.000000 0.469595 W\n0.333333 0.666667 0.657631 W\n0.333333 0.666667 0.051463 Se\n0.333333 0.666667 0.136393 Se\n0.000000 0.000000 0.320593 S\n0.000000 0.000000 0.243001 S\n",
"nsites": 12,
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"elements": [
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"W",
"Se",
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],
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"density": 5.52321949395028,
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"volume": 388.4388592174931,
"volume_molar": 19.493612390513057,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy": -83.47594185000001,
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"spacegroup": 156
},
{
"id": "mp-1219146",
"created_at": "2022-09-04T14:47:55.432780Z",
"structure_string": "Sm1 Fe10 Mo2 N1\n1.0\n-2.251796 4.309645 4.711647\n2.251796 -4.309645 4.711647\n2.251796 4.309645 -4.711647\nSm Fe Mo N\n1 10 2 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.229658 0.500000 0.729658 Fe\n0.770342 0.500000 0.270342 Fe\n0.203497 0.703497 0.500000 Fe\n0.796503 0.296503 0.500000 Fe\n0.968490 0.211368 0.757121 Fe\n0.031510 0.788632 0.242879 Fe\n0.545753 0.788632 0.757121 Fe\n0.454247 0.211368 0.242879 Fe\n0.630068 0.000000 0.630068 Fe\n0.369932 0.000000 0.369932 Fe\n0.642696 0.642696 0.000000 Mo\n0.357304 0.357304 0.000000 Mo\n0.000000 0.500000 0.500000 N\n",
"nsites": 14,
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"elements": [
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"N"
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"volume": 182.89560831615432,
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"formula_full": "Sm1 Fe10 Mo2 N1",
"formula_reduced": "SmFe10Mo2N",
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"energy": -117.5049047,
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{
"id": "mp-1217357",
"created_at": "2022-09-04T14:47:55.439938Z",
"structure_string": "Te8 Ir3\n1.0\n4.576759 -4.646794 0.000000\n4.576759 4.646794 0.000000\n-0.141142 0.000000 6.520698\nTe Ir\n8 3\ndirect\n0.868135 0.123490 0.370050 Te\n0.370050 0.868135 0.123490 Te\n0.123490 0.370050 0.868135 Te\n0.631611 0.631611 0.631611 Te\n0.131865 0.876510 0.629950 Te\n0.629950 0.131865 0.876510 Te\n0.876510 0.629950 0.131865 Te\n0.368389 0.368389 0.368389 Te\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n",
"nsites": 11,
"nelements": 2,
"elements": [
"Te",
"Ir"
],
"chemical_system": "Ir-Te",
"density": 9.564033671940269,
"density_atomic": 0.03966040443699286,
"volume": 277.3547107285637,
"volume_molar": 15.184264622331753,
"formula_full": "Te8 Ir3",
"formula_reduced": "Te8Ir3",
"formula_anonymous": "A3B8",
"energy": -57.8431156,
"energy_per_atom": -5.2584650545454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.4671156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.716000Z",
"spacegroup": 148
},
{
"id": "mp-1209047",
"created_at": "2022-09-04T14:47:55.587370Z",
"structure_string": "Rb1 Sr1 Cl3\n1.0\n5.696304 0.000000 0.000000\n0.000000 5.696304 0.000000\n0.000000 0.000000 5.696304\nRb Sr Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Sr",
"Cl"
],
"chemical_system": "Cl-Rb-Sr",
"density": 2.510549347487334,
"density_atomic": 0.02705144872068608,
"volume": 184.83298442262466,
"volume_molar": 22.26180498567866,
"formula_full": "Rb1 Sr1 Cl3",
"formula_reduced": "RbSrCl3",
"formula_anonymous": "ABC3",
"energy": -21.21767921,
"energy_per_atom": -4.243535842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.37567921,
"band_gap": 4.6262,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.492000Z",
"spacegroup": 221
},
{
"id": "mp-757064",
"created_at": "2022-09-04T14:47:55.445795Z",
"structure_string": "Ti1 Mn5 O12\n1.0\n4.403569 2.538422 0.000000\n-4.403569 2.538422 0.000000\n0.000000 0.001333 9.714859\nTi Mn O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.833288 0.166712 0.500000 Mn\n0.333328 0.666672 0.000000 Mn\n0.666672 0.333328 0.000000 Mn\n0.166712 0.833288 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.999911 0.339386 0.899923 O\n0.660614 0.000089 0.100077 O\n0.833197 0.499969 0.598316 O\n0.499969 0.833197 0.598316 O\n0.500031 0.166803 0.401684 O\n0.833590 0.833590 0.401528 O\n0.166803 0.500031 0.401684 O\n0.339386 0.999911 0.899923 O\n0.660433 0.660433 0.899865 O\n0.000089 0.660614 0.100077 O\n0.339567 0.339567 0.100135 O\n0.166410 0.166410 0.598472 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 3.9340653962253174,
"density_atomic": 0.08287764061413144,
"volume": 217.18764996950003,
"volume_molar": 7.266303330277439,
"formula_full": "Ti1 Mn5 O12",
"formula_reduced": "TiMn5O12",
"formula_anonymous": "AB5C12",
"energy": -149.6885106,
"energy_per_atom": -8.316028366666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.1045106,
"band_gap": 1.3989999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0005208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.152000Z",
"spacegroup": 12
}
]
}