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_stable&page=29",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=27",
"results": [
{
"id": "mp-1228197",
"created_at": "2022-09-04T14:42:19.445065Z",
"structure_string": "Ba3 In2 W1 O9\n1.0\n2.986977 -5.173595 0.000000\n2.986977 5.173595 0.000000\n0.000000 0.000000 7.332280\nBa In W O\n3 2 1 9\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.811452 Ba\n0.333333 0.666667 0.188548 Ba\n0.666667 0.333333 0.333160 In\n0.333333 0.666667 0.666840 In\n0.000000 0.000000 0.000000 W\n0.688019 0.844009 0.847301 O\n0.311981 0.155991 0.152699 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.155991 0.311981 0.847301 O\n0.844009 0.688019 0.152699 O\n0.500000 0.500000 0.500000 O\n0.155991 0.844009 0.847301 O\n0.844009 0.155991 0.152699 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"In",
"W",
"O"
],
"chemical_system": "Ba-In-O-W",
"density": 7.103655402045668,
"density_atomic": 0.06619084349817514,
"volume": 226.61744747841965,
"volume_molar": 9.09814778257967,
"formula_full": "Ba3 In2 W1 O9",
"formula_reduced": "Ba3In2WO9",
"formula_anonymous": "AB2C3D9",
"energy": -107.77636351,
"energy_per_atom": -7.185090900666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.15536351,
"band_gap": 2.6884,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.977000Z",
"spacegroup": 164
},
{
"id": "mp-1100571",
"created_at": "2022-09-04T14:42:19.447083Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.882268 0.000000 0.000000\n0.000000 5.873829 0.000000\n0.000000 0.067181 17.054168\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.750420 0.871085 Li\n0.500000 0.256059 0.624354 Li\n0.500000 0.754258 0.378275 Li\n0.000000 0.995329 0.740239 Li\n0.000000 0.504910 0.503686 Li\n0.000000 0.000995 0.251478 Li\n0.500000 0.250361 0.128637 Li\n0.000000 0.497606 0.001765 Li\n0.500000 0.744609 0.624223 Li\n0.000000 0.001133 0.000810 Mn\n0.000000 0.503268 0.742068 Mn\n0.000000 0.993428 0.514035 Co\n0.000000 0.497793 0.252340 Co\n0.500000 0.241729 0.376211 Co\n0.500000 0.748534 0.129231 Co\n0.500000 0.250931 0.870901 Co\n0.500000 0.770858 0.999002 O\n0.500000 0.275042 0.748283 O\n0.500000 0.775223 0.499831 O\n0.000000 0.028701 0.873292 O\n0.000000 0.502263 0.635923 O\n0.000000 0.018659 0.374620 O\n0.500000 0.267940 0.252394 O\n0.000000 0.511750 0.127384 O\n0.500000 0.723458 0.752022 O\n0.500000 0.224611 0.497316 O\n0.500000 0.732081 0.247808 O\n0.000000 0.001886 0.619401 O\n0.000000 0.482928 0.372880 O\n0.000000 0.988231 0.124119 O\n0.500000 0.230603 0.998824 O\n0.000000 0.474401 0.867562 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.158168448101938,
"density_atomic": 0.11083164577284184,
"volume": 288.7262006880825,
"volume_molar": 5.433593192636381,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.88032638,
"energy_per_atom": -6.496260199375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.36232638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0005751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.268000Z",
"spacegroup": 6
},
{
"id": "mp-12737",
"created_at": "2022-09-04T14:42:19.449078Z",
"structure_string": "Y1 B2 Rh2 C1\n1.0\n-1.903314 1.903314 5.173995\n1.903314 -1.903314 5.173995\n1.903314 1.903314 -5.173995\nY B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.355367 0.355367 0.000000 B\n0.644633 0.644633 0.000000 B\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n0.500000 0.500000 0.000000 C\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Y",
"B",
"Rh",
"C"
],
"chemical_system": "B-C-Rh-Y",
"density": 7.2724148115604486,
"density_atomic": 0.08002844348431852,
"volume": 74.97334371092315,
"volume_molar": 7.525000484583999,
"formula_full": "Y1 B2 Rh2 C1",
"formula_reduced": "YB2Rh2C",
"formula_anonymous": "ABC2D2",
"energy": -47.2984961,
"energy_per_atom": -7.883082683333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.2984961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040512,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.007000Z",
"spacegroup": 139
},
{
"id": "mp-23102",
"created_at": "2022-09-04T14:42:19.694429Z",
"structure_string": "Sr2 Cu1 Cl2 O2\n1.0\n-1.994805 1.994805 8.032796\n1.994805 -1.994805 8.032796\n1.994805 1.994805 -8.032796\nSr Cu Cl O\n2 1 2 2\ndirect\n0.606459 0.606459 0.000000 Sr\n0.393541 0.393541 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.182409 0.182409 0.000000 Cl\n0.817591 0.817591 0.000000 Cl\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Sr",
"density": 4.437667488481293,
"density_atomic": 0.05474827179912878,
"volume": 127.85791715367704,
"volume_molar": 10.999691062569452,
"formula_full": "Sr2 Cu1 Cl2 O2",
"formula_reduced": "Sr2Cu(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy": -38.21410129,
"energy_per_atom": -5.459157327142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.61210129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.441000Z",
"spacegroup": 139
},
{
"id": "mp-1199928",
"created_at": "2022-09-04T14:42:19.439194Z",
"structure_string": "Na4 H24 C4 N8 Cl4 O8\n1.0\n5.255093 0.000000 0.000000\n0.000000 6.668384 0.000000\n0.000000 0.000000 17.502482\nNa H C N Cl O\n4 24 4 8 4 8\ndirect\n0.311492 0.515055 0.000000 Na\n0.811492 0.484945 0.500000 Na\n0.307940 0.990622 0.000000 Na\n0.807940 0.009378 0.500000 Na\n0.733020 0.243638 0.044061 H\n0.733020 0.243638 0.955939 H\n0.233020 0.756362 0.455939 H\n0.233020 0.756362 0.544061 H\n0.845338 0.758624 0.043126 H\n0.845338 0.758624 0.956874 H\n0.345338 0.241376 0.456874 H\n0.345338 0.241376 0.543126 H\n0.764240 0.030596 0.321631 H\n0.764240 0.030596 0.678369 H\n0.264240 0.969404 0.178369 H\n0.264240 0.969404 0.821631 H\n0.878743 0.148169 0.237902 H\n0.878743 0.148169 0.762098 H\n0.378743 0.851831 0.262098 H\n0.378743 0.851831 0.737902 H\n0.288323 0.477424 0.335789 H\n0.288323 0.477424 0.664211 H\n0.788323 0.522576 0.164211 H\n0.788323 0.522576 0.835789 H\n0.193346 0.382786 0.245980 H\n0.193346 0.382786 0.754020 H\n0.693346 0.617214 0.254020 H\n0.693346 0.617214 0.745980 H\n0.020274 0.255306 0.340162 C\n0.020274 0.255306 0.659838 C\n0.520274 0.744694 0.159838 C\n0.520274 0.744694 0.840162 C\n0.866756 0.141162 0.296091 N\n0.866756 0.141162 0.703909 N\n0.366756 0.858838 0.203909 N\n0.366756 0.858838 0.796091 N\n0.178077 0.383477 0.304090 N\n0.178077 0.383477 0.695910 N\n0.678077 0.616523 0.195910 N\n0.678077 0.616523 0.804090 N\n0.067230 0.257325 0.119414 Cl\n0.067230 0.257325 0.880586 Cl\n0.567230 0.742675 0.380586 Cl\n0.567230 0.742675 0.619414 Cl\n0.615166 0.249480 0.000000 O\n0.115166 0.750520 0.500000 O\n0.966875 0.756485 0.000000 O\n0.466875 0.243515 0.500000 O\n0.015090 0.243717 0.412868 O\n0.015090 0.243717 0.587132 O\n0.515090 0.756283 0.087132 O\n0.515090 0.756283 0.912868 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.4783710070519867,
"density_atomic": 0.08478181252072489,
"volume": 613.3390930665538,
"volume_molar": 7.103104523187552,
"formula_full": "Na4 H24 C4 N8 Cl4 O8",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy": -292.07571227999995,
"energy_per_atom": -5.61684062076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.23571228,
"band_gap": 4.8889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.576000Z",
"spacegroup": 31
},
{
"id": "mp-777958",
"created_at": "2022-09-04T14:42:19.454203Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.012150 0.000000 0.000000\n-2.483938 4.368406 0.000000\n-0.204969 -0.218952 28.875492\nLi Mn Cr O\n24 5 7 36\ndirect\n0.334542 0.833474 0.333351 Li\n0.335444 0.835831 0.083305 Li\n0.325463 0.500952 0.166847 Li\n0.667546 0.166354 0.666684 Li\n0.669213 0.164350 0.416653 Li\n0.665955 0.165557 0.166764 Li\n0.661201 0.836736 0.500036 Li\n0.997222 0.497008 0.999855 Li\n0.004390 0.502102 0.750027 Li\n0.002312 0.502483 0.499967 Li\n0.334880 0.157593 0.000052 Li\n0.991288 0.169296 0.833575 Li\n0.330962 0.828626 0.833396 Li\n0.993638 0.173632 0.333190 Li\n0.670721 0.494182 0.333478 Li\n0.327661 0.508532 0.666402 Li\n0.004246 0.825189 0.666932 Li\n0.009368 0.834733 0.166572 Li\n0.665968 0.844077 0.999701 Li\n0.000725 0.496852 0.250006 Li\n0.335878 0.161191 0.499858 Li\n0.329666 0.829835 0.583329 Li\n0.676664 0.502638 0.833272 Li\n0.670252 0.166676 0.916653 Li\n0.332657 0.167004 0.250036 Mn\n0.665547 0.498931 0.583295 Mn\n0.000249 0.834412 0.916701 Mn\n0.999329 0.834218 0.416543 Mn\n0.667036 0.833680 0.750091 Mn\n0.668733 0.828206 0.249957 Cr\n0.996459 0.159972 0.583316 Cr\n0.668474 0.507671 0.083443 Cr\n0.339139 0.498084 0.916777 Cr\n0.338332 0.172470 0.750031 Cr\n0.004436 0.168375 0.083513 Cr\n0.336506 0.496438 0.416579 Cr\n0.359855 0.859573 0.212168 O\n0.641198 0.142372 0.287975 O\n0.696355 0.193985 0.545498 O\n0.336387 0.472823 0.045868 O\n0.353829 0.494608 0.287616 O\n0.974816 0.479370 0.621747 O\n0.332122 0.188838 0.120836 O\n0.022839 0.525119 0.878674 O\n0.672001 0.813366 0.378895 O\n0.691833 0.832685 0.620531 O\n0.691894 0.833074 0.120844 O\n0.639742 0.500551 0.212867 O\n0.306721 0.805254 0.954521 O\n0.665696 0.527366 0.453737 O\n0.998487 0.138303 0.712766 O\n0.005392 0.146743 0.212228 O\n0.020615 0.160946 0.954386 O\n0.019607 0.160764 0.454372 O\n0.972952 0.827489 0.545970 O\n0.974239 0.836404 0.045943 O\n0.999930 0.859339 0.787288 O\n0.999042 0.862125 0.287095 O\n0.335758 0.476683 0.545768 O\n0.687268 0.187349 0.044899 O\n0.360439 0.507708 0.787694 O\n0.304921 0.168605 0.879529 O\n0.305238 0.168064 0.379580 O\n0.332887 0.195903 0.620558 O\n0.971378 0.472252 0.121334 O\n0.671208 0.813316 0.879218 O\n0.025185 0.526371 0.378750 O\n0.637522 0.497567 0.712881 O\n0.667539 0.527202 0.953843 O\n0.308036 0.808185 0.454532 O\n0.358186 0.852628 0.711530 O\n0.636785 0.139708 0.787875 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.627748595243286,
"density_atomic": 0.11388225260638002,
"volume": 632.2319619797049,
"volume_molar": 5.288041483351043,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -496.8741297,
"energy_per_atom": -6.901029579166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.8091297,
"band_gap": 0.883,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.1243391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.435000Z",
"spacegroup": 1
},
{
"id": "mp-1103601",
"created_at": "2022-09-04T14:42:19.462193Z",
"structure_string": "Fe2 Si2 Bi1 O9\n1.0\n-2.601905 -4.492278 0.529533\n-2.601905 4.492278 0.529533\n0.085339 0.000000 -8.042622\nFe Si Bi O\n2 2 1 9\ndirect\n0.652896 0.326699 0.998999 Fe\n0.326699 0.652896 0.998999 Fe\n0.868510 0.526196 0.641747 Si\n0.526196 0.868510 0.641747 Si\n0.081876 0.081876 0.270248 Bi\n0.027745 0.390380 0.133551 O\n0.390380 0.027745 0.133551 O\n0.683691 0.683691 0.141672 O\n0.949084 0.572425 0.847368 O\n0.572425 0.949084 0.847368 O\n0.341737 0.341737 0.864954 O\n0.169971 0.673840 0.556774 O\n0.673840 0.169971 0.556774 O\n0.672950 0.672950 0.572249 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Fe",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O-Si",
"density": 4.610024659845096,
"density_atomic": 0.07462445834303551,
"volume": 187.6060518341649,
"volume_molar": 8.06992893980855,
"formula_full": "Fe2 Si2 Bi1 O9",
"formula_reduced": "Fe2Si2BiO9",
"formula_anonymous": "AB2C2D9",
"energy": -107.63210501,
"energy_per_atom": -7.688007500714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.93710501,
"band_gap": 0.0247999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0003043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.845000Z",
"spacegroup": 8
},
{
"id": "mp-756312",
"created_at": "2022-09-04T14:42:19.470192Z",
"structure_string": "Li4 Mg1 Ni3 O8\n1.0\n5.057059 -2.890113 0.000000\n5.057059 2.890113 0.000000\n3.405356 0.000000 4.725478\nLi Mg Ni O\n4 1 3 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.748100 0.748100 0.221543 O\n0.251900 0.251900 0.778457 O\n0.778457 0.251900 0.251900 O\n0.221543 0.748100 0.748100 O\n0.752621 0.752621 0.752621 O\n0.247379 0.247379 0.247379 O\n0.748100 0.221543 0.748100 O\n0.251900 0.778457 0.251900 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.281408156518371,
"density_atomic": 0.11583275807667172,
"volume": 138.13018239114467,
"volume_molar": 5.198996259774666,
"formula_full": "Li4 Mg1 Ni3 O8",
"formula_reduced": "Li4MgNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -93.47194549,
"energy_per_atom": -5.841996593125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.35294549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.472000Z",
"spacegroup": 166
},
{
"id": "mp-1186454",
"created_at": "2022-09-04T14:42:19.499205Z",
"structure_string": "Pm2 Cu1 Ni1\n1.0\n0.000000 3.503929 3.503929\n3.503929 0.000000 3.503929\n3.503929 3.503929 0.000000\nPm Cu Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Cu",
"Ni"
],
"chemical_system": "Cu-Ni-Pm",
"density": 7.956145314778309,
"density_atomic": 0.04649048781767799,
"volume": 86.03910579916526,
"volume_molar": 12.953490149677636,
"formula_full": "Pm2 Cu1 Ni1",
"formula_reduced": "Pm2CuNi",
"formula_anonymous": "ABC2",
"energy": -20.22841391,
"energy_per_atom": -5.0571034775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.22841391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0130413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.288000Z",
"spacegroup": 225
},
{
"id": "mp-1204479",
"created_at": "2022-09-04T14:42:19.500852Z",
"structure_string": "Na2 Se8 O24\n1.0\n5.411352 0.000000 0.000000\n0.000000 6.311271 0.000000\n0.000000 3.387631 19.878995\nNa Se O\n2 8 24\ndirect\n0.780526 0.045595 0.850781 Na\n0.219474 0.045595 0.350781 Na\n0.643199 0.497565 0.910299 Se\n0.356801 0.497565 0.410299 Se\n0.070640 0.933605 0.019662 Se\n0.929360 0.933605 0.519662 Se\n0.096501 0.599178 0.795486 Se\n0.903499 0.599178 0.295486 Se\n0.477831 0.211566 0.678108 Se\n0.522169 0.211566 0.178108 Se\n0.511054 0.691579 0.854072 O\n0.488946 0.691579 0.354072 O\n0.532359 0.253784 0.911425 O\n0.467641 0.253784 0.411425 O\n0.686291 0.574697 0.982559 O\n0.313709 0.574697 0.482559 O\n0.031389 0.174980 0.036719 O\n0.968611 0.174980 0.536719 O\n0.078762 0.902917 0.940846 O\n0.921238 0.902917 0.440846 O\n0.102302 0.729527 0.079753 O\n0.897698 0.729527 0.579753 O\n0.004972 0.852814 0.782718 O\n0.995028 0.852814 0.282718 O\n0.996348 0.460011 0.737479 O\n0.003652 0.460011 0.237479 O\n0.954778 0.459921 0.874671 O\n0.045222 0.459921 0.374671 O\n0.480766 0.000486 0.641557 O\n0.519234 0.000486 0.141557 O\n0.445519 0.452675 0.636215 O\n0.554481 0.452675 0.136215 O\n0.508536 0.178301 0.759853 O\n0.491464 0.178301 0.259853 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Na",
"Se",
"O"
],
"chemical_system": "Na-O-Se",
"density": 2.596638156491589,
"density_atomic": 0.05007971847023915,
"volume": 678.9175546225398,
"volume_molar": 12.025109054035067,
"formula_full": "Na2 Se8 O24",
"formula_reduced": "Na(SeO3)4",
"formula_anonymous": "AB4C12",
"energy": -182.11478633,
"energy_per_atom": -5.356317245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.62678633,
"band_gap": 0.4302000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0153377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.433000Z",
"spacegroup": 7
},
{
"id": "mp-1523329",
"created_at": "2022-09-04T14:42:19.513756Z",
"structure_string": "Sr1 Ca1 Dy1 Nb1 O6\n1.0\n0.000000 -4.202370 -4.202370\n4.202370 0.000000 -4.202370\n4.202370 -4.202370 0.000000\nSr Ca Dy Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Nb\n0.738134 0.261866 0.261866 O\n0.261866 0.738134 0.738134 O\n0.738134 0.261866 0.738134 O\n0.261866 0.738134 0.261866 O\n0.738134 0.738134 0.261866 O\n0.261866 0.261866 0.738134 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Dy",
"Nb",
"O"
],
"chemical_system": "Ca-Dy-Nb-O-Sr",
"density": 5.359979360302005,
"density_atomic": 0.06737319482048895,
"volume": 148.42698237250414,
"volume_molar": 8.938481804292588,
"formula_full": "Sr1 Ca1 Dy1 Nb1 O6",
"formula_reduced": "SrCaDyNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.47998473,
"energy_per_atom": -8.147998473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.35798473,
"band_gap": 2.8784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.394000Z",
"spacegroup": 216
},
{
"id": "mp-625937",
"created_at": "2022-09-04T14:42:18.478138Z",
"structure_string": "H28 N4 O24\n1.0\n14.916646 0.000000 0.000000\n0.000000 3.699704 0.000000\n0.000000 0.004730 9.663380\nH N O\n28 4 24\ndirect\n0.284100 0.014147 0.184376 H\n0.718709 0.507706 0.317408 H\n0.218709 0.492294 0.682592 H\n0.784100 0.985853 0.815624 H\n0.352254 0.359620 0.109865 H\n0.318549 0.322521 0.291690 H\n0.640722 0.849502 0.396122 H\n0.679984 0.800531 0.210720 H\n0.140722 0.150498 0.603878 H\n0.179984 0.199469 0.789280 H\n0.852254 0.640380 0.890135 H\n0.818549 0.677479 0.708310 H\n0.115894 0.453579 0.239837 H\n0.907060 0.978027 0.263139 H\n0.018978 0.508241 0.293842 H\n0.990314 0.961544 0.163332 H\n0.518978 0.491759 0.706158 H\n0.490314 0.038456 0.836668 H\n0.615894 0.546421 0.760163 H\n0.407060 0.021973 0.736861 H\n0.168637 0.822620 0.478708 H\n0.095716 0.129002 0.429421 H\n0.818266 0.310826 0.026798 H\n0.894411 0.598039 0.074755 H\n0.394411 0.401961 0.925245 H\n0.318266 0.689174 0.973202 H\n0.595716 0.870998 0.570579 H\n0.668637 0.177380 0.521292 H\n0.161529 0.906410 0.021675 N\n0.838523 0.384057 0.485404 N\n0.338523 0.615943 0.514596 N\n0.661529 0.093590 0.978325 N\n0.188610 0.775703 0.138204 O\n0.815862 0.259085 0.366037 O\n0.315862 0.740915 0.633963 O\n0.688610 0.224297 0.861796 O\n0.222072 0.967593 0.929562 O\n0.773822 0.463691 0.570049 O\n0.273822 0.536309 0.429951 O\n0.722072 0.032407 0.070438 O\n0.081784 0.973703 0.999103 O\n0.917364 0.428729 0.518677 O\n0.417364 0.571271 0.481323 O\n0.581784 0.026297 0.000897 O\n0.335556 0.176706 0.207263 O\n0.664710 0.653817 0.294259 O\n0.164710 0.346183 0.705741 O\n0.835556 0.823294 0.792737 O\n0.069468 0.334599 0.295898 O\n0.941463 0.814358 0.202519 O\n0.441463 0.185642 0.797481 O\n0.569468 0.665401 0.704102 O\n0.117998 0.973741 0.511005 O\n0.870607 0.452759 0.994010 O\n0.370607 0.547241 0.005990 O\n0.617998 0.026259 0.488995 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.4579596038994047,
"density_atomic": 0.10500761792422701,
"volume": 533.2946419221635,
"volume_molar": 5.734956071801902,
"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
"formula_anonymous": "AB6C7",
"energy": -310.11471523,
"energy_per_atom": -5.537762771964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.62671523,
"band_gap": 3.3381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.414000Z",
"spacegroup": 4
}
]
}