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=-band_gap&page=12175",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12173",
"results": [
{
"id": "mp-1186209",
"created_at": "2022-09-04T14:43:04.166753Z",
"structure_string": "Nb2 Tc1 Ru1\n1.0\n0.000000 3.191496 3.191496\n3.191496 0.000000 3.191496\n3.191496 3.191496 0.000000\nNb Tc Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"Tc",
"Ru"
],
"chemical_system": "Nb-Ru-Tc",
"density": 9.830251898240755,
"density_atomic": 0.0615243568279556,
"volume": 65.01490151592238,
"volume_molar": 9.788222210660548,
"formula_full": "Nb2 Tc1 Ru1",
"formula_reduced": "Nb2TcRu",
"formula_anonymous": "ABC2",
"energy": -40.85958134,
"energy_per_atom": -10.214895335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.85958134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.777000Z",
"spacegroup": 225
},
{
"id": "mp-1190398",
"created_at": "2022-09-04T14:43:04.217882Z",
"structure_string": "Mn4 V4 Ga4 Co4\n1.0\n5.759982 0.000000 0.000000\n0.000000 5.759982 0.000000\n0.000000 0.000000 5.759982\nMn V Ga Co\n4 4 4 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.256609 0.256609 0.256609 V\n0.743391 0.743391 0.256609 V\n0.256609 0.743391 0.743391 V\n0.743391 0.256609 0.743391 V\n0.752385 0.752385 0.752385 Ga\n0.247615 0.247615 0.752385 Ga\n0.247615 0.752385 0.247615 Ga\n0.752385 0.247615 0.247615 Ga\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mn",
"V",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Mn-V",
"density": 8.151823024556116,
"density_atomic": 0.08372527909213462,
"volume": 191.10118441519873,
"volume_molar": 7.192738949694031,
"formula_full": "Mn4 V4 Ga4 Co4",
"formula_reduced": "MnVGaCo",
"formula_anonymous": "ABCD",
"energy": -118.44257155,
"energy_per_atom": -7.402660721875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.44257155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3214715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.307000Z",
"spacegroup": 215
},
{
"id": "mp-1246698",
"created_at": "2022-09-04T14:43:04.253704Z",
"structure_string": "Mg2 V1 Ga3 S8\n1.0\n6.330568 0.034569 3.659062\n2.121474 6.019029 3.695993\n-0.012323 0.036364 7.339504\nMg V Ga S\n2 1 3 8\ndirect\n0.875176 0.874855 0.874920 Mg\n0.124826 0.125144 0.125085 Mg\n0.500009 0.000015 0.499971 V\n0.500002 0.500016 0.499981 Ga\n0.500009 0.499991 0.999999 Ga\n0.999998 0.499992 0.500021 Ga\n0.736245 0.744543 0.736614 S\n0.265386 0.255872 0.715745 S\n0.260047 0.717519 0.260162 S\n0.715702 0.255104 0.265630 S\n0.739942 0.282474 0.739838 S\n0.284295 0.744890 0.734375 S\n0.263746 0.255451 0.263399 S\n0.734622 0.744129 0.284261 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"V",
"Ga",
"S"
],
"chemical_system": "Ga-Mg-S-V",
"density": 3.366264721379388,
"density_atomic": 0.050210428998637306,
"volume": 278.8265362237784,
"volume_molar": 11.993804634020233,
"formula_full": "Mg2 V1 Ga3 S8",
"formula_reduced": "Mg2VGa3S8",
"formula_anonymous": "AB2C3D8",
"energy": -69.99572733,
"energy_per_atom": -4.999694809285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.97172733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.283000Z",
"spacegroup": 166
},
{
"id": "mp-542428",
"created_at": "2022-09-04T14:43:04.386292Z",
"structure_string": "Ba22 Sb20\n1.0\n-6.421721 6.687305 9.918345\n6.421721 -6.687305 9.918345\n6.421721 6.687305 -9.918345\nBa Sb\n22 20\ndirect\n0.432897 0.110060 0.322837 Ba\n0.567103 0.889940 0.677163 Ba\n0.212777 0.889940 0.322837 Ba\n0.787223 0.110060 0.677163 Ba\n0.148896 0.148896 0.000000 Ba\n0.851104 0.851104 0.000000 Ba\n0.565322 0.313154 0.252168 Ba\n0.434678 0.686846 0.747832 Ba\n0.939013 0.686846 0.252168 Ba\n0.060987 0.313154 0.747832 Ba\n0.100182 0.428295 0.328113 Ba\n0.899818 0.227931 0.328113 Ba\n0.899818 0.571705 0.671887 Ba\n0.100182 0.772069 0.671887 Ba\n0.304088 0.553676 0.249588 Ba\n0.695912 0.945499 0.249588 Ba\n0.695912 0.446324 0.750412 Ba\n0.304088 0.054501 0.750412 Ba\n0.335238 0.326020 0.661258 Ba\n0.664762 0.326020 0.990782 Ba\n0.335238 0.673980 0.009218 Ba\n0.664762 0.673980 0.338742 Ba\n0.385752 0.385752 0.000000 Sb\n0.614248 0.614248 0.000000 Sb\n0.244897 0.744897 0.500000 Sb\n0.755103 0.255103 0.500000 Sb\n0.848838 0.500000 0.348838 Sb\n0.151162 0.500000 0.651162 Sb\n0.500000 0.114820 0.614820 Sb\n0.500000 0.885180 0.385180 Sb\n0.395215 0.398275 0.424389 Sb\n0.604785 0.029174 0.003060 Sb\n0.026115 0.601725 0.996940 Sb\n0.973885 0.970826 0.575611 Sb\n0.604785 0.601725 0.575611 Sb\n0.395215 0.970826 0.996940 Sb\n0.973885 0.398275 0.003060 Sb\n0.026115 0.029174 0.424389 Sb\n0.129902 0.109533 0.239435 Sb\n0.870098 0.109533 0.979630 Sb\n0.129902 0.890467 0.020370 Sb\n0.870098 0.890467 0.760565 Sb\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Ba",
"Sb"
],
"chemical_system": "Ba-Sb",
"density": 5.318057805305445,
"density_atomic": 0.024651736893380703,
"volume": 1703.733906525569,
"volume_molar": 24.428870006384898,
"formula_full": "Ba22 Sb20",
"formula_reduced": "Ba11Sb10",
"formula_anonymous": "A10B11",
"energy": -171.00902349,
"energy_per_atom": -4.0716434164285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.16902349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.962000Z",
"spacegroup": 71
},
{
"id": "mp-1214882",
"created_at": "2022-09-04T14:43:04.126640Z",
"structure_string": "Au4 I12 N4\n1.0\n10.079424 0.000000 0.000000\n0.000000 7.625739 0.000000\n0.000000 7.450421 10.396990\nAu I N\n4 12 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n0.348350 0.238682 0.538782 I\n0.651650 0.761318 0.461218 I\n0.848350 0.761318 0.961218 I\n0.151650 0.238682 0.038782 I\n0.044743 0.361762 0.751607 I\n0.955257 0.638238 0.248393 I\n0.544743 0.638238 0.748393 I\n0.455257 0.361762 0.251607 I\n0.355654 0.815826 0.967860 I\n0.644346 0.184174 0.032140 I\n0.855654 0.184174 0.532140 I\n0.144346 0.815826 0.467860 I\n0.615953 0.177631 0.748252 N\n0.384047 0.822369 0.251748 N\n0.115953 0.822369 0.751748 N\n0.884047 0.177631 0.248252 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Au",
"I",
"N"
],
"chemical_system": "Au-I-N",
"density": 4.917853677229004,
"density_atomic": 0.025026765129852892,
"volume": 799.1444318204444,
"volume_molar": 24.062801279964695,
"formula_full": "Au4 I12 N4",
"formula_reduced": "AuI3N",
"formula_anonymous": "ABC3",
"energy": -50.27187038999999,
"energy_per_atom": -2.5135935194999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.27987039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.297000Z",
"spacegroup": 14
},
{
"id": "mp-1190022",
"created_at": "2022-09-04T14:43:04.163513Z",
"structure_string": "Yb10 Cu2 Sn6\n1.0\n9.392275 0.000000 0.000000\n-4.696138 8.133949 0.000000\n0.000000 0.000000 6.542141\nYb Cu Sn\n10 2 6\ndirect\n0.744130 0.744130 0.250000 Yb\n0.255870 0.000000 0.250000 Yb\n0.000000 0.255870 0.250000 Yb\n0.255870 0.255870 0.750000 Yb\n0.744130 0.000000 0.750000 Yb\n0.000000 0.744130 0.750000 Yb\n0.666667 0.333333 0.500000 Yb\n0.333333 0.666667 0.500000 Yb\n0.333333 0.666667 0.000000 Yb\n0.666667 0.333333 0.000000 Yb\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.403232 0.403232 0.250000 Sn\n0.596768 0.000000 0.250000 Sn\n0.000000 0.596768 0.250000 Sn\n0.596768 0.596768 0.750000 Sn\n0.403232 0.000000 0.750000 Sn\n0.000000 0.403232 0.750000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Yb",
"density": 8.537843014105794,
"density_atomic": 0.03601474631944753,
"volume": 499.79527386758843,
"volume_molar": 16.72131939118537,
"formula_full": "Yb10 Cu2 Sn6",
"formula_reduced": "Yb5CuSn3",
"formula_anonymous": "AB3C5",
"energy": -57.38628957,
"energy_per_atom": -3.1881271983333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.38628957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0240043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.905000Z",
"spacegroup": 193
},
{
"id": "mp-1521818",
"created_at": "2022-09-04T14:43:04.164108Z",
"structure_string": "Eu2 Dy1 Mn1 O6\n1.0\n-0.000000 -4.066190 -4.066190\n4.066190 0.000000 -4.066190\n4.066190 -4.066190 0.000000\nEu Dy Mn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.733251 0.266749 0.266749 O\n0.266749 0.733251 0.733251 O\n0.733251 0.266749 0.733251 O\n0.266749 0.733251 0.266749 O\n0.733251 0.733251 0.266749 O\n0.266749 0.266749 0.733251 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Dy",
"Mn",
"O"
],
"chemical_system": "Dy-Eu-Mn-O",
"density": 7.624235546741364,
"density_atomic": 0.07437157870161511,
"volume": 134.45996675854929,
"volume_molar": 8.097368464049046,
"formula_full": "Eu2 Dy1 Mn1 O6",
"formula_reduced": "Eu2DyMnO6",
"formula_anonymous": "ABC2D6",
"energy": -93.51166942,
"energy_per_atom": -9.351166942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.72166942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.134000Z",
"spacegroup": 225
},
{
"id": "mp-1210262",
"created_at": "2022-09-04T14:43:04.165872Z",
"structure_string": "Na4 Ca4 Be4 Al1 Si7 O24 F4\n1.0\n-5.316195 5.316195 5.013111\n5.316195 -5.316195 5.013111\n5.316195 5.316195 -5.013111\nNa Ca Be Al Si O F\n4 4 4 1 7 24 4\ndirect\n0.662272 0.509885 0.674069 Na\n0.835816 0.988202 0.325931 Na\n0.490115 0.164184 0.152386 Na\n0.011798 0.337728 0.847614 Na\n0.335225 0.499794 0.346260 Ca\n0.153534 0.988965 0.653740 Ca\n0.500206 0.846466 0.835431 Ca\n0.011035 0.664775 0.164569 Ca\n0.722552 0.864603 0.644025 Be\n0.220578 0.078527 0.355975 Be\n0.135397 0.779422 0.857949 Be\n0.921473 0.277448 0.142051 Be\n0.500000 0.500000 0.000000 Al\n0.494227 0.994227 0.500000 Si\n0.005773 0.505773 0.500000 Si\n0.727934 0.586800 0.366567 Si\n0.220232 0.361366 0.633433 Si\n0.413200 0.779768 0.141134 Si\n0.638634 0.272066 0.858866 Si\n0.000000 0.000000 0.000000 Si\n0.380228 0.531470 0.641563 O\n0.889907 0.738665 0.358437 O\n0.468530 0.110093 0.848758 O\n0.261335 0.619772 0.151242 O\n0.531591 0.449660 0.177672 O\n0.271988 0.353919 0.822328 O\n0.550340 0.728012 0.081931 O\n0.646081 0.468409 0.918069 O\n0.529640 0.865626 0.582977 O\n0.282649 0.946663 0.417023 O\n0.134374 0.717351 0.664014 O\n0.053337 0.470360 0.335986 O\n0.784285 0.878973 0.842900 O\n0.036073 0.941385 0.157100 O\n0.121027 0.963927 0.905312 O\n0.058615 0.215715 0.094688 O\n0.667089 0.665791 0.509275 O\n0.156516 0.157814 0.490725 O\n0.334209 0.843484 0.001298 O\n0.842186 0.332911 0.998702 O\n0.787859 0.447330 0.417442 O\n0.029888 0.370417 0.582558 O\n0.552670 0.970112 0.340529 O\n0.629583 0.212141 0.659471 O\n0.376941 0.238172 0.355190 F\n0.882983 0.021752 0.644810 F\n0.761828 0.117017 0.138769 F\n0.978248 0.623059 0.861231 F\n",
"nsites": 48,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Be",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Be-Ca-F-Na-O-Si",
"density": 2.847686677185794,
"density_atomic": 0.08469779807074428,
"volume": 566.7207541795567,
"volume_molar": 7.110150319338852,
"formula_full": "Na4 Ca4 Be4 Al1 Si7 O24 F4",
"formula_reduced": "Na4Ca4Be4AlSi7(O6F)4",
"formula_anonymous": "AB4C4D4E4F7G24",
"energy": -352.10237066,
"energy_per_atom": -7.335466055416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.76637066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0346375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.986000Z",
"spacegroup": 82
},
{
"id": "mp-755457",
"created_at": "2022-09-04T14:43:04.325318Z",
"structure_string": "Li4 Fe4 S6\n1.0\n6.561801 0.000000 0.000000\n0.000000 6.408804 0.000000\n0.000000 2.853898 5.955084\nLi Fe S\n4 4 6\ndirect\n0.339052 0.127310 0.069520 Li\n0.160948 0.627310 0.069520 Li\n0.839052 0.372690 0.930480 Li\n0.660948 0.872690 0.930480 Li\n0.613853 0.442777 0.351503 Fe\n0.113853 0.057223 0.648497 Fe\n0.886147 0.942777 0.351503 Fe\n0.386147 0.557223 0.648497 Fe\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n0.942764 0.314716 0.334288 S\n0.442764 0.185284 0.665712 S\n0.557236 0.814716 0.334288 S\n0.057236 0.685284 0.665712 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.9409529567145207,
"density_atomic": 0.05590364155169823,
"volume": 250.4309131106095,
"volume_molar": 10.772358638624429,
"formula_full": "Li4 Fe4 S6",
"formula_reduced": "Li2Fe2S3",
"formula_anonymous": "A2B2C3",
"energy": -78.13662014,
"energy_per_atom": -5.581187152857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.11862014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.8274229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.653000Z",
"spacegroup": 14
},
{
"id": "mp-1212419",
"created_at": "2022-09-04T14:43:04.148316Z",
"structure_string": "Ho8 Mg12 Ge16\n1.0\n6.987487 0.000000 0.000000\n0.000000 7.640750 0.000000\n0.000000 0.000000 14.282119\nHo Mg Ge\n8 12 16\ndirect\n0.004274 0.184056 0.094610 Ho\n0.995726 0.815944 0.905390 Ho\n0.495726 0.684056 0.905390 Ho\n0.995726 0.815944 0.594610 Ho\n0.504274 0.315944 0.094610 Ho\n0.004274 0.184056 0.405390 Ho\n0.504274 0.315944 0.405390 Ho\n0.495726 0.684056 0.594610 Ho\n0.158564 0.506224 0.750000 Mg\n0.841436 0.493776 0.250000 Mg\n0.341436 0.006224 0.250000 Mg\n0.658564 0.993776 0.750000 Mg\n0.328657 0.175103 0.623367 Mg\n0.671343 0.824897 0.376633 Mg\n0.171343 0.675103 0.376633 Mg\n0.671343 0.824897 0.123367 Mg\n0.828657 0.324897 0.623367 Mg\n0.328657 0.175103 0.876633 Mg\n0.828657 0.324897 0.876633 Mg\n0.171343 0.675103 0.123367 Mg\n0.287499 0.863206 0.750000 Ge\n0.712501 0.136794 0.250000 Ge\n0.212501 0.363206 0.250000 Ge\n0.787499 0.636794 0.750000 Ge\n0.030006 0.106802 0.750000 Ge\n0.969994 0.893198 0.250000 Ge\n0.469994 0.606802 0.250000 Ge\n0.530006 0.393198 0.750000 Ge\n0.169641 0.464214 0.537331 Ge\n0.830359 0.535786 0.462669 Ge\n0.330359 0.964214 0.462669 Ge\n0.830359 0.535786 0.037331 Ge\n0.669641 0.035786 0.537331 Ge\n0.169641 0.464214 0.962669 Ge\n0.669641 0.035786 0.962669 Ge\n0.330359 0.964214 0.037331 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"Ge"
],
"chemical_system": "Ge-Ho-Mg",
"density": 6.039527506342221,
"density_atomic": 0.047212049133502326,
"volume": 762.5172103460745,
"volume_molar": 12.755516590629414,
"formula_full": "Ho8 Mg12 Ge16",
"formula_reduced": "Ho2Mg3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -148.42962688,
"energy_per_atom": -4.123045191111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.42962688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.855000Z",
"spacegroup": 62
},
{
"id": "mp-1187323",
"created_at": "2022-09-04T14:43:04.157086Z",
"structure_string": "Tb3 Zr1\n1.0\n-2.448738 2.448738 4.875125\n2.448738 -2.448738 4.875125\n2.448738 2.448738 -4.875125\nTb Zr\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Zr"
],
"chemical_system": "Tb-Zr",
"density": 8.066164652849736,
"density_atomic": 0.034208151178567195,
"volume": 116.93119511545433,
"volume_molar": 17.60440290550726,
"formula_full": "Tb3 Zr1",
"formula_reduced": "Tb3Zr",
"formula_anonymous": "AB3",
"energy": -22.04138985,
"energy_per_atom": -5.5103474625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.04138985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.634000Z",
"spacegroup": 139
},
{
"id": "mp-772309",
"created_at": "2022-09-04T14:43:04.205606Z",
"structure_string": "Li3 Ti1 Cu4 O8\n1.0\n2.880929 5.467335 0.000000\n-2.880929 5.467335 0.000000\n0.000000 2.787765 4.930870\nLi Ti Cu O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.283952 0.283952 0.243832 O\n0.242867 0.706560 0.769688 O\n0.706560 0.242867 0.769688 O\n0.793684 0.793684 0.239921 O\n0.206316 0.206316 0.760079 O\n0.293440 0.757133 0.230312 O\n0.757133 0.293440 0.230312 O\n0.716048 0.716048 0.756168 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-Ti",
"density": 4.819898326893054,
"density_atomic": 0.10300497326841315,
"volume": 155.33230573544023,
"volume_molar": 5.846456310713602,
"formula_full": "Li3 Ti1 Cu4 O8",
"formula_reduced": "Li3Ti(CuO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -97.94858486,
"energy_per_atom": -6.12178655375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.45258486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1903103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.295000Z",
"spacegroup": 12
}
]
}