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{
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"results": [
{
"id": "mp-1289276",
"created_at": "2022-09-04T14:39:12.543268Z",
"structure_string": "Li6 Ni4 Sn2 O12\n1.0\n0.003776 -3.160509 5.166268\n-3.482895 -5.780820 0.019768\n6.053089 -2.907687 -0.010324\nLi Ni Sn O\n6 4 2 12\ndirect\n0.749596 0.833513 0.333633 Li\n0.249603 0.833488 0.333573 Li\n0.755833 0.498892 0.980584 Li\n0.238575 0.527874 0.984014 Li\n0.743882 0.168110 0.686369 Li\n0.261259 0.138998 0.682744 Li\n0.507628 0.984511 0.991686 Ni\n0.992540 0.681989 0.674875 Ni\n0.007785 0.988793 0.994743 Ni\n0.492299 0.677803 0.671866 Ni\n0.501823 0.332688 0.332834 Sn\n0.998517 0.333767 0.333755 Sn\n0.651874 0.222423 0.006768 O\n0.119815 0.227565 0.008961 O\n0.848216 0.444146 0.659836 O\n0.380223 0.438981 0.657637 O\n0.618885 0.897869 0.669729 O\n0.150015 0.898293 0.667631 O\n0.881247 0.768695 0.996741 O\n0.350045 0.768321 0.998876 O\n0.631933 0.573136 0.324207 O\n0.133322 0.569251 0.328945 O\n0.868185 0.093525 0.342432 O\n0.366900 0.097365 0.337562 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.033925033950788,
"density_atomic": 0.10307831198527802,
"volume": 232.8326835952432,
"volume_molar": 5.84229664224624,
"formula_full": "Li6 Ni4 Sn2 O12",
"formula_reduced": "Li3Ni2SnO6",
"formula_anonymous": "AB2C3D6",
"energy": -144.81116350000002,
"energy_per_atom": -6.033798479166667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -126.4031635,
"band_gap": 0.3442000000000003,
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"updated_at": "2021-11-28T01:34:41.416000Z",
"spacegroup": 2
},
{
"id": "mp-1235734",
"created_at": "2022-09-04T14:39:12.650679Z",
"structure_string": "K2 Li1 H2 Se2 O6\n1.0\n5.734577 -0.400807 -1.245758\n-1.496568 5.266701 -2.116528\n0.407490 -0.207083 6.885920\nK Li H Se O\n2 1 2 2 6\ndirect\n0.366573 0.712632 0.216582 K\n0.748345 0.351724 0.868187 K\n0.366199 0.503366 0.567509 Li\n0.250338 0.132736 0.085746 H\n0.664522 0.858449 0.786939 H\n0.921119 0.144042 0.305312 Se\n0.109587 0.837975 0.696205 Se\n0.274389 0.147127 0.944824 O\n0.759562 0.876657 0.059425 O\n0.935744 0.419146 0.268477 O\n0.152610 0.601011 0.769758 O\n0.227975 0.153675 0.320765 O\n0.610537 0.813544 0.628789 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"K",
"Li",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-O-Se",
"density": 2.7768191785867224,
"density_atomic": 0.0637380080398317,
"volume": 203.95993536346361,
"volume_molar": 9.448272616609843,
"formula_full": "K2 Li1 H2 Se2 O6",
"formula_reduced": "K2LiH2(SeO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -66.83007952,
"energy_per_atom": -5.1407753476923075,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -62.708079520000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.203000Z",
"spacegroup": 1
},
{
"id": "mp-1175783",
"created_at": "2022-09-04T14:39:12.713479Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.069826 0.000000 0.000000\n-1.809922 7.552493 0.000000\n-1.606918 -1.424759 7.515485\nLi Mn Co O\n9 2 5 16\ndirect\n0.496531 0.748167 0.742510 Li\n0.012568 0.379942 0.134164 Li\n0.500768 0.991874 0.496783 Li\n0.989950 0.869438 0.618580 Li\n0.502418 0.502350 0.008072 Li\n0.999416 0.124589 0.373291 Li\n0.997577 0.624985 0.875772 Li\n0.500427 0.256833 0.253895 Li\n0.500890 0.623887 0.375788 Li\n0.999705 0.000005 0.000511 Mn\n0.001694 0.500843 0.496519 Mn\n0.002952 0.250206 0.748097 Co\n0.494294 0.864576 0.129944 Co\n0.502293 0.126576 0.875843 Co\n0.992042 0.749411 0.258571 Co\n0.499947 0.383036 0.617760 Co\n0.766118 0.765982 0.004585 O\n0.236510 0.382026 0.390312 O\n0.765233 0.004699 0.768010 O\n0.249821 0.897008 0.883140 O\n0.775069 0.502034 0.265318 O\n0.254836 0.141668 0.635962 O\n0.254270 0.645281 0.126234 O\n0.759955 0.262958 0.506433 O\n0.226514 0.735249 0.495888 O\n0.743245 0.356145 0.867284 O\n0.237133 0.997850 0.228691 O\n0.759059 0.870795 0.361922 O\n0.234805 0.494867 0.733420 O\n0.751934 0.105816 0.111234 O\n0.755582 0.604099 0.621022 O\n0.236442 0.236802 0.994446 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.172034361697573,
"density_atomic": 0.11120122724678376,
"volume": 287.7666082675857,
"volume_molar": 5.41553444067244,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.95167529,
"energy_per_atom": -6.5297398528125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -186.43367529,
"band_gap": 0.7189000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.131000Z",
"spacegroup": 1
},
{
"id": "mp-1314858",
"created_at": "2022-09-04T14:39:12.739872Z",
"structure_string": "V6 O12\n1.0\n2.446149 2.510788 4.228240\n-4.189517 -2.464425 3.998923\n4.190402 -4.691924 0.249083\nV O\n6 12\ndirect\n0.000073 0.996148 0.996217 V\n0.752087 0.079840 0.557475 V\n0.247984 0.557555 0.079728 V\n0.499983 0.498339 0.498201 V\n0.745137 0.431700 0.920007 V\n0.254696 0.919983 0.431872 V\n0.300450 0.872280 0.124662 O\n0.817111 0.370439 0.609233 O\n0.182865 0.609226 0.370394 O\n0.699612 0.124547 0.872229 O\n0.910927 0.028601 0.312151 O\n0.438333 0.529522 0.820087 O\n0.940052 0.671655 0.964340 O\n0.441263 0.182838 0.473347 O\n0.558716 0.473360 0.182748 O\n0.059952 0.964307 0.671655 O\n0.561655 0.820032 0.529452 O\n0.089102 0.312131 0.028705 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.828066838959182,
"density_atomic": 0.08338464178764891,
"volume": 215.8670903190975,
"volume_molar": 7.222122240851325,
"formula_full": "V6 O12",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -156.94104513,
"energy_per_atom": -8.718946951666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -138.49704513,
"band_gap": 1.1373000000000002,
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"is_magnetic": true,
"total_magnetization": 2.0148856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.880000Z",
"spacegroup": 5
},
{
"id": "mp-1518602",
"created_at": "2022-09-04T14:39:12.749873Z",
"structure_string": "Sr1 Ca1 Tb1 Ni1 O6\n1.0\n-0.000000 -4.033036 -4.033036\n4.033036 0.000000 -4.033036\n4.033036 -4.033036 -0.000000\nSr Ca Tb Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Ni\n0.770767 0.229233 0.229233 O\n0.229233 0.770767 0.770767 O\n0.770767 0.229233 0.770767 O\n0.229233 0.770767 0.229233 O\n0.770767 0.770767 0.229233 O\n0.229233 0.229233 0.770767 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O-Sr-Tb",
"density": 5.585597978946614,
"density_atomic": 0.07622083608796236,
"volume": 131.1977211645847,
"volume_molar": 7.900911442443601,
"formula_full": "Sr1 Ca1 Tb1 Ni1 O6",
"formula_reduced": "SrCaTbNiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.80848771,
"energy_per_atom": -6.780848771,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:37.388000Z",
"spacegroup": 216
},
{
"id": "mp-1191992",
"created_at": "2022-09-04T14:39:12.560900Z",
"structure_string": "Bi2 C8 S4 Cl6 O4\n1.0\n5.129302 8.061238 0.000000\n-5.129302 8.061238 0.000000\n0.000000 2.691977 8.044442\nBi C S Cl O\n2 8 4 6 4\ndirect\n0.056660 0.539998 0.431084 Bi\n0.460002 0.943340 0.568916 Bi\n0.263638 0.927220 0.268270 C\n0.072780 0.736362 0.731730 C\n0.334251 0.976221 0.330811 C\n0.023778 0.665749 0.669189 C\n0.710768 0.326736 0.057234 C\n0.673264 0.289232 0.942766 C\n0.759101 0.349146 0.170887 C\n0.650854 0.240899 0.829113 C\n0.229631 0.795426 0.205548 S\n0.204574 0.770369 0.794452 S\n0.877455 0.403937 0.220629 S\n0.596063 0.122545 0.779371 S\n0.974827 0.899364 0.215791 Cl\n0.100636 0.025173 0.784209 Cl\n0.690056 0.739587 0.420998 Cl\n0.260413 0.309944 0.579002 Cl\n0.198178 0.462050 0.137255 Cl\n0.537950 0.801822 0.862745 Cl\n0.243116 0.662139 0.353496 O\n0.337861 0.756884 0.646504 O\n0.889632 0.365029 0.402307 O\n0.634971 0.110368 0.597693 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"C",
"S",
"Cl",
"O"
],
"chemical_system": "Bi-C-Cl-O-S",
"density": 2.293977064611877,
"density_atomic": 0.03607657563299695,
"volume": 665.2516093586422,
"volume_molar": 16.692661801559485,
"formula_full": "Bi2 C8 S4 Cl6 O4",
"formula_reduced": "BiC4S2Cl3O2",
"formula_anonymous": "AB2C2D3E4",
"energy": -132.05100684,
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"band_gap": 1.486,
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"total_magnetization": 3.7e-06,
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"updated_at": "2021-11-28T01:34:35.630000Z",
"spacegroup": 5
},
{
"id": "mp-1224989",
"created_at": "2022-09-04T14:39:12.578964Z",
"structure_string": "Fe2 Cu2 Se2 S2\n1.0\n5.348205 0.000000 0.000000\n0.000000 5.374078 0.000000\n2.674102 2.687039 5.305033\nFe Cu Se S\n2 2 2 2\ndirect\n0.237795 0.737795 0.524410 Fe\n0.512205 0.512205 0.975590 Fe\n0.738187 0.238187 0.523625 Cu\n0.011813 0.011813 0.976375 Cu\n0.135235 0.125000 0.250000 Se\n0.614765 0.625000 0.250000 Se\n0.375000 0.869663 0.750000 S\n0.875000 0.380337 0.750000 S\n",
"nsites": 8,
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"elements": [
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"Cu",
"Se",
"S"
],
"chemical_system": "Cu-Fe-S-Se",
"density": 5.018704498555613,
"density_atomic": 0.05246744138183402,
"volume": 152.47551222823432,
"volume_molar": 11.477862463644104,
"formula_full": "Fe2 Cu2 Se2 S2",
"formula_reduced": "FeCuSeS",
"formula_anonymous": "ABCD",
"energy": -43.895469510000005,
"energy_per_atom": -5.486933688750001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:39.241000Z",
"spacegroup": 24
},
{
"id": "mp-865234",
"created_at": "2022-09-04T14:39:12.580960Z",
"structure_string": "Ta1 Zn1 Ru2\n1.0\n0.000000 3.100300 3.100300\n3.100300 0.000000 3.100300\n3.100300 3.100300 0.000000\nTa Zn Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"Ru"
],
"chemical_system": "Ru-Ta-Zn",
"density": 12.495894994759993,
"density_atomic": 0.06711488258881947,
"volume": 59.59929967405399,
"volume_molar": 8.97288429586438,
"formula_full": "Ta1 Zn1 Ru2",
"formula_reduced": "TaZnRu2",
"formula_anonymous": "ABC2",
"energy": -33.05238189,
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"energy_above_hull": null,
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"energy_uncorrected": -33.05238189,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.819000Z",
"spacegroup": 225
},
{
"id": "mp-769550",
"created_at": "2022-09-04T14:39:12.582607Z",
"structure_string": "Li4 Mn10 Fe4 O24\n1.0\n4.226096 4.229947 0.000000\n-4.226096 4.229947 0.000000\n0.000000 4.174491 13.043167\nLi Mn Fe O\n4 10 4 24\ndirect\n0.036832 0.293364 0.914769 Li\n0.628613 0.362361 0.754078 Li\n0.293364 0.036832 0.414769 Li\n0.362361 0.628613 0.254078 Li\n0.492822 0.499652 0.003670 Mn\n0.334867 0.834378 0.832358 Mn\n0.833267 0.834442 0.833653 Mn\n0.167406 0.168931 0.661556 Mn\n0.170696 0.661994 0.663989 Mn\n0.499652 0.492822 0.503670 Mn\n0.834442 0.833267 0.333653 Mn\n0.834378 0.334867 0.332358 Mn\n0.661994 0.170696 0.163989 Mn\n0.168931 0.167406 0.161556 Mn\n0.499020 0.007338 0.001287 Fe\n0.706477 0.966473 0.583574 Fe\n0.007338 0.499020 0.501287 Fe\n0.966473 0.706477 0.083574 Fe\n0.747293 0.770190 0.003602 O\n0.271473 0.743398 0.001266 O\n0.575503 0.047018 0.846486 O\n0.578120 0.607760 0.847694 O\n0.095206 0.063860 0.814186 O\n0.091962 0.622889 0.816653 O\n0.390085 0.917224 0.661305 O\n0.924317 0.940868 0.666208 O\n0.406647 0.386378 0.655293 O\n0.956856 0.413798 0.661754 O\n0.224679 0.246405 0.513823 O\n0.257805 0.710251 0.512212 O\n0.770190 0.747293 0.503602 O\n0.743398 0.271473 0.501266 O\n0.047018 0.575503 0.346486 O\n0.607760 0.578120 0.347694 O\n0.622889 0.091962 0.316653 O\n0.063860 0.095206 0.314186 O\n0.917224 0.390085 0.161305 O\n0.940868 0.924317 0.166208 O\n0.386378 0.406647 0.155293 O\n0.413798 0.956856 0.161754 O\n0.710251 0.257805 0.012212 O\n0.246405 0.224679 0.013823 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
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"density": 4.2179411176216375,
"density_atomic": 0.09006622406728128,
"volume": 466.3235350981868,
"volume_molar": 6.686347543004956,
"formula_full": "Li4 Mn10 Fe4 O24",
"formula_reduced": "Li2Mn5(FeO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -334.02240221,
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"energy_above_hull": null,
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"energy_uncorrected": -291.83040221,
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"updated_at": "2021-11-28T01:34:39.522000Z",
"spacegroup": 9
},
{
"id": "mp-1180510",
"created_at": "2022-09-04T14:39:12.587111Z",
"structure_string": "Mn2 C8 Br6 N2\n1.0\n10.618893 -0.606306 0.000000\n-5.805537 9.505347 0.000000\n0.000000 0.000000 6.307410\nMn C Br N\n2 8 6 2\ndirect\n0.999989 0.999936 0.001760 Mn\n0.000011 0.000064 0.501760 Mn\n0.629101 0.177897 0.869705 C\n0.638987 0.402465 0.694434 C\n0.778148 0.294870 0.897206 C\n0.370899 0.822103 0.369705 C\n0.361013 0.597535 0.194434 C\n0.221852 0.705130 0.397206 C\n0.674715 0.315416 0.797830 C\n0.325285 0.684584 0.297830 C\n0.922584 0.127912 0.251801 Br\n0.225740 0.092623 0.251597 Br\n0.852774 0.783203 0.251254 Br\n0.077416 0.872088 0.751801 Br\n0.774260 0.907377 0.751597 Br\n0.147226 0.216797 0.751254 Br\n0.605903 0.471621 0.600215 N\n0.394097 0.528379 0.100215 N\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"C",
"Br",
"N"
],
"chemical_system": "Br-C-Mn-N",
"density": 1.9279635476996178,
"density_atomic": 0.029294741829759167,
"volume": 614.4447390799204,
"volume_molar": 20.557070599893077,
"formula_full": "Mn2 C8 Br6 N2",
"formula_reduced": "MnC4Br3N",
"formula_anonymous": "ABC3D4",
"energy": -110.40419021,
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"updated_at": "2021-11-28T01:34:31.950000Z",
"spacegroup": 4
},
{
"id": "mp-772509",
"created_at": "2022-09-04T14:39:12.578953Z",
"structure_string": "Li4 Nb2 V6 O16\n1.0\n-3.030487 1.749652 4.948764\n6.132985 7.040185 4.978163\n-3.030487 5.248957 0.000000\nLi Nb V O\n4 2 6 16\ndirect\n0.436026 0.691921 0.436026 Li\n0.936026 0.191921 0.936026 Li\n0.063974 0.808079 0.063974 Li\n0.563974 0.308079 0.563974 Li\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.367421 0.897737 0.367421 O\n0.867421 0.397737 0.867421 O\n0.132579 0.602263 0.132579 O\n0.632579 0.102263 0.632579 O\n0.595439 0.123990 0.140286 O\n0.095439 0.623990 0.640286 O\n0.140286 0.123990 0.595439 O\n0.640286 0.623990 0.095439 O\n0.140286 0.123990 0.140286 O\n0.640286 0.623990 0.640286 O\n0.359714 0.376010 0.359714 O\n0.859714 0.876010 0.859714 O\n0.359714 0.376010 0.904561 O\n0.859714 0.876010 0.404561 O\n0.904561 0.376010 0.359714 O\n0.404561 0.876010 0.859714 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.052070024742119,
"density_atomic": 0.08813797301008074,
"volume": 317.6837297676169,
"volume_molar": 6.832629063651397,
"formula_full": "Li4 Nb2 V6 O16",
"formula_reduced": "Li2NbV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -235.54618426,
"energy_per_atom": -8.412363723571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.35418426,
"band_gap": 0.8755000000000002,
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"updated_at": "2021-11-28T01:34:41.040000Z",
"spacegroup": 166
},
{
"id": "mp-1100608",
"created_at": "2022-09-04T14:39:12.599246Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.899888 0.000000 0.000000\n0.000000 10.235325 0.000000\n0.000000 3.469715 9.688871\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.002668 0.738706 Li\n0.500000 0.000049 0.262661 Li\n0.000000 0.748944 0.744153 Li\n0.000000 0.747409 0.256392 Li\n0.500000 0.500192 0.746352 Li\n0.500000 0.490312 0.258930 Li\n0.000000 0.246829 0.729654 Li\n0.000000 0.254210 0.268084 Li\n0.500000 0.251199 0.496201 Li\n0.000000 0.000277 0.002812 Mn\n0.000000 0.495188 0.495386 Mn\n0.000000 0.016405 0.507495 Co\n0.500000 0.747745 0.001479 Co\n0.500000 0.756147 0.500628 Co\n0.000000 0.498880 0.996061 Co\n0.500000 0.255139 0.998611 Co\n0.500000 0.106437 0.888775 O\n0.500000 0.115213 0.383204 O\n0.000000 0.865854 0.902107 O\n0.000000 0.865649 0.384730 O\n0.500000 0.619273 0.883969 O\n0.500000 0.614805 0.386561 O\n0.000000 0.373085 0.879741 O\n0.000000 0.387709 0.383693 O\n0.500000 0.876164 0.616876 O\n0.500000 0.892045 0.114249 O\n0.000000 0.625547 0.607106 O\n0.000000 0.638588 0.108806 O\n0.500000 0.391127 0.609853 O\n0.500000 0.379884 0.115097 O\n0.000000 0.115319 0.624065 O\n0.000000 0.121706 0.107565 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.174766972625462,
"density_atomic": 0.11127406214276617,
"volume": 287.57824944813785,
"volume_molar": 5.41198968028462,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.88063947,
"energy_per_atom": -6.4962699834375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.36263947,
"band_gap": 0.0541,
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"is_magnetic": true,
"total_magnetization": 7.9998348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.874000Z",
"spacegroup": 6
}
]
}