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=-energy_above_hull&page=12142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12140",
"results": [
{
"id": "mp-1041829",
"created_at": "2022-09-04T14:42:01.264658Z",
"structure_string": "Al2 Co6 F30\n1.0\n10.686577 0.000000 0.000000\n0.000000 5.870680 0.000000\n0.000000 2.436876 8.828400\nAl Co F\n2 6 30\ndirect\n0.750000 0.440653 0.756169 Al\n0.250000 0.559347 0.243831 Al\n0.500000 0.000000 0.500000 Co\n0.500434 0.016631 0.161563 Co\n0.499566 0.983369 0.838437 Co\n0.000000 0.000000 0.500000 Co\n0.999566 0.016631 0.161563 Co\n0.000434 0.983369 0.838437 Co\n0.750000 0.578617 0.570312 F\n0.750000 0.646239 0.225135 F\n0.750000 0.606509 0.879936 F\n0.250000 0.421383 0.429688 F\n0.250000 0.393491 0.120064 F\n0.250000 0.353761 0.774865 F\n0.410431 0.127467 0.639375 F\n0.399241 0.120134 0.325560 F\n0.405658 0.129309 0.971672 F\n0.589569 0.872533 0.360625 F\n0.594342 0.870691 0.028328 F\n0.600759 0.879866 0.674440 F\n0.091062 0.743864 0.549301 F\n0.118425 0.743404 0.210105 F\n0.089649 0.726805 0.872110 F\n0.908938 0.256136 0.450699 F\n0.910351 0.273195 0.127890 F\n0.881575 0.256596 0.789895 F\n0.591062 0.256136 0.450699 F\n0.589649 0.273195 0.127890 F\n0.618425 0.256596 0.789895 F\n0.408938 0.743864 0.549301 F\n0.381575 0.743404 0.210105 F\n0.410351 0.726805 0.872110 F\n0.089569 0.127467 0.639375 F\n0.100759 0.120134 0.325560 F\n0.094342 0.129309 0.971672 F\n0.910431 0.872533 0.360625 F\n0.905658 0.870691 0.028328 F\n0.899241 0.879866 0.674440 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Al",
"Co",
"F"
],
"chemical_system": "Al-Co-F",
"density": 2.93064494796018,
"density_atomic": 0.06860796957882717,
"volume": 553.871514246459,
"volume_molar": 8.777611109859267,
"formula_full": "Al2 Co6 F30",
"formula_reduced": "AlCo3F15",
"formula_anonymous": "AB3C15",
"energy": -181.74091304,
"energy_per_atom": -4.78265560631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.05291304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9154154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.391000Z",
"spacegroup": 11
},
{
"id": "mp-1040880",
"created_at": "2022-09-04T14:42:01.270934Z",
"structure_string": "La1 Cr1 Cu1 O6\n1.0\n4.636769 0.000000 0.000000\n1.551287 4.471942 0.000000\n1.893493 1.101418 6.564381\nLa Cr Cu O\n1 1 1 6\ndirect\n0.754513 0.163973 0.767473 La\n0.521087 0.043002 0.332182 Cr\n0.999450 0.484729 0.028370 Cu\n0.754391 0.637779 0.843565 O\n0.329627 0.855834 0.528662 O\n0.721906 0.198190 0.421036 O\n0.772680 0.826017 0.161212 O\n0.206475 0.199995 0.869668 O\n0.281696 0.330245 0.206422 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"La",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-La-O",
"density": 4.27525759127092,
"density_atomic": 0.06612064892402182,
"volume": 136.11481657328795,
"volume_molar": 9.107806499176899,
"formula_full": "La1 Cr1 Cu1 O6",
"formula_reduced": "LaCrCuO6",
"formula_anonymous": "ABCD6",
"energy": -66.41831367,
"energy_per_atom": -7.37981263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.29731367,
"band_gap": 0.607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.177000Z",
"spacegroup": 1
},
{
"id": "mp-9559",
"created_at": "2022-09-04T14:42:01.294821Z",
"structure_string": "Nd6 Ir2 O14\n1.0\n3.763817 -5.486563 0.000000\n3.763817 5.486563 0.000000\n0.000000 0.000000 7.600853\nNd Ir O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.475233 0.920016 0.750000 Nd\n0.524767 0.079984 0.250000 Nd\n0.920016 0.475233 0.750000 Nd\n0.079984 0.524767 0.250000 Nd\n0.500000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.589380 0.589380 0.750000 O\n0.410620 0.410620 0.250000 O\n0.843891 0.107910 0.750000 O\n0.156109 0.892090 0.250000 O\n0.107910 0.843891 0.750000 O\n0.892090 0.156109 0.250000 O\n0.439745 0.187529 0.961722 O\n0.560255 0.812471 0.461722 O\n0.187529 0.439745 0.961722 O\n0.812471 0.560255 0.461722 O\n0.439745 0.187529 0.538278 O\n0.560255 0.812471 0.038278 O\n0.812471 0.560255 0.038278 O\n0.187529 0.439745 0.538278 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nd",
"Ir",
"O"
],
"chemical_system": "Ir-Nd-O",
"density": 7.796313906923323,
"density_atomic": 0.07008119229188253,
"volume": 313.92159979772845,
"volume_molar": 8.593091189028673,
"formula_full": "Nd6 Ir2 O14",
"formula_reduced": "Nd3IrO7",
"formula_anonymous": "AB3C7",
"energy": -181.56540959999995,
"energy_per_atom": -8.252973163636362,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.9474096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.162000Z",
"spacegroup": 63
},
{
"id": "mp-696795",
"created_at": "2022-09-04T14:42:01.347664Z",
"structure_string": "Cu4 H6 N2 O12\n1.0\n5.943410 0.000000 0.000000\n0.000000 6.001266 0.000000\n0.000000 0.153554 8.179608\nCu H N O\n4 6 2 12\ndirect\n0.479066 0.998852 0.998492 Cu\n0.979066 0.001148 0.001508 Cu\n0.726092 0.493935 0.986904 Cu\n0.226092 0.506065 0.013096 Cu\n0.829966 0.988208 0.500032 H\n0.329966 0.011792 0.499968 H\n0.548589 0.707472 0.541379 H\n0.048589 0.292528 0.458621 H\n0.503609 0.112780 0.622698 H\n0.003609 0.887220 0.377302 H\n0.672148 0.581817 0.562841 N\n0.172148 0.418183 0.437159 N\n0.731525 0.039594 0.879606 O\n0.231525 0.960406 0.120394 O\n0.481038 0.692796 0.978320 O\n0.981038 0.307204 0.021680 O\n0.464935 0.307050 0.978004 O\n0.964935 0.692950 0.021996 O\n0.778700 0.597423 0.691355 O\n0.278700 0.402577 0.308645 O\n0.701146 0.436963 0.458734 O\n0.201146 0.563037 0.541266 O\n0.483487 0.997916 0.541657 O\n0.983487 0.002084 0.458343 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cu",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O",
"density": 2.7333447771140715,
"density_atomic": 0.0822621740881403,
"volume": 291.7501301908828,
"volume_molar": 7.3206681281575925,
"formula_full": "Cu4 H6 N2 O12",
"formula_reduced": "Cu2H3NO6",
"formula_anonymous": "AB2C3D6",
"energy": -132.47360248,
"energy_per_atom": -5.519733436666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.22960247999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1618757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.916000Z",
"spacegroup": 4
},
{
"id": "mp-1184839",
"created_at": "2022-09-04T14:42:01.351258Z",
"structure_string": "Ho1 In1 Rh2\n1.0\n0.000000 3.319186 3.319186\n3.319186 0.000000 3.319186\n3.319186 3.319186 0.000000\nHo In Rh\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ho\n0.749999 0.749999 0.749999 In\n0.000000 0.000000 0.000000 Rh\n0.500001 0.500001 0.500001 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"In",
"Rh"
],
"chemical_system": "Ho-In-Rh",
"density": 11.024696087135629,
"density_atomic": 0.054693438236049705,
"volume": 73.13491579623363,
"volume_molar": 11.01071893489166,
"formula_full": "Ho1 In1 Rh2",
"formula_reduced": "HoInRh2",
"formula_anonymous": "ABC2",
"energy": -25.13598479,
"energy_per_atom": -6.2839961975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.13598479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.029000Z",
"spacegroup": 225
},
{
"id": "mp-1226617",
"created_at": "2022-09-04T14:42:01.359257Z",
"structure_string": "Ce1 Er1\n1.0\n1.748987 -3.029335 0.000000\n1.748987 3.029335 0.000000\n0.000000 0.000000 5.746580\nCe Er\n1 1\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.000000 Er\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ce",
"Er"
],
"chemical_system": "Ce-Er",
"density": 8.381935267048677,
"density_atomic": 0.03284404654693398,
"volume": 60.89383648698737,
"volume_molar": 18.335562737053092,
"formula_full": "Ce1 Er1",
"formula_reduced": "CeEr",
"formula_anonymous": "AB",
"energy": -10.30592498,
"energy_per_atom": -5.15296249,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.30592498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0723708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.418000Z",
"spacegroup": 187
},
{
"id": "mp-1222930",
"created_at": "2022-09-04T14:42:01.643438Z",
"structure_string": "La1 Al1 Co4\n1.0\n2.615851 -4.530787 0.000000\n2.615851 4.530787 0.000000\n0.000000 0.000000 3.836622\nLa Al Co\n1 1 4\ndirect\n0.666667 0.333333 0.000000 La\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Co\n0.659096 0.829548 0.500000 Co\n0.170452 0.829548 0.500000 Co\n0.170452 0.340904 0.500000 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Al",
"Co"
],
"chemical_system": "Al-Co-La",
"density": 7.333284662601593,
"density_atomic": 0.06597594103698112,
"volume": 90.94224206119097,
"volume_molar": 9.127783045374743,
"formula_full": "La1 Al1 Co4",
"formula_reduced": "LaAlCo4",
"formula_anonymous": "ABC4",
"energy": -38.13615045,
"energy_per_atom": -6.356025075000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.13615045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1465634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.345000Z",
"spacegroup": 187
},
{
"id": "mp-1224734",
"created_at": "2022-09-04T14:42:01.652856Z",
"structure_string": "La40 S58 O2\n1.0\n-7.773012 7.773012 -10.284691\n7.773012 -7.773012 -10.284691\n-7.773012 -7.773012 -10.284691\nLa S O\n40 58 2\ndirect\n0.172536 0.575138 0.844620 La\n0.672536 0.517157 0.402602 La\n0.575467 0.170198 0.346017 La\n0.075467 0.421485 0.594731 La\n0.829802 0.424533 0.153983 La\n0.329802 0.483784 0.594731 La\n0.424862 0.827464 0.655380 La\n0.924862 0.580241 0.402602 La\n0.419759 0.075138 0.097398 La\n0.919759 0.017157 0.655380 La\n0.516216 0.670198 0.905269 La\n0.016216 0.921485 0.153983 La\n0.578515 0.924533 0.905269 La\n0.078515 0.983784 0.346017 La\n0.482843 0.327464 0.097398 La\n0.982843 0.080241 0.844620 La\n0.262823 0.012823 0.474354 La\n0.762823 0.237177 0.750000 La\n0.013591 0.263591 0.972819 La\n0.513591 0.486409 0.250000 La\n0.736409 0.986409 0.527181 La\n0.236409 0.763591 0.250000 La\n0.987177 0.737177 0.025646 La\n0.487177 0.512823 0.750000 La\n0.404095 0.812923 0.385585 La\n0.904095 0.289680 0.408828 La\n0.818053 0.427525 0.872376 La\n0.318053 0.190429 0.609472 La\n0.572475 0.181947 0.627624 La\n0.072475 0.700099 0.609472 La\n0.187077 0.595905 0.114415 La\n0.687077 0.801492 0.408828 La\n0.198508 0.312923 0.091172 La\n0.698508 0.789680 0.114415 La\n0.299901 0.927525 0.890528 La\n0.799901 0.690429 0.627624 La\n0.809571 0.681947 0.890528 La\n0.309571 0.200099 0.872376 La\n0.710320 0.095905 0.091172 La\n0.210320 0.301492 0.385585 La\n0.208380 0.748194 0.888046 S\n0.708380 0.596426 0.539814 S\n0.739440 0.206740 0.393518 S\n0.239440 0.632958 0.467300 S\n0.793260 0.260560 0.106482 S\n0.293260 0.399741 0.467300 S\n0.251806 0.791620 0.611954 S\n0.751806 0.363759 0.539814 S\n0.636241 0.248194 0.960186 S\n0.136241 0.096426 0.611954 S\n0.600259 0.706740 0.032700 S\n0.100259 0.132958 0.106482 S\n0.367042 0.760560 0.032700 S\n0.867042 0.899741 0.393518 S\n0.403574 0.291620 0.960186 S\n0.903574 0.863759 0.888046 S\n0.030161 0.887581 0.589478 S\n0.530161 0.119639 0.857420 S\n0.893078 0.036796 0.082614 S\n0.393078 0.475691 0.143718 S\n0.963204 0.106922 0.417386 S\n0.463204 0.880590 0.143718 S\n0.112419 0.969839 0.910522 S\n0.612419 0.522941 0.857420 S\n0.477059 0.387581 0.642580 S\n0.977059 0.619639 0.910522 S\n0.119410 0.536796 0.356282 S\n0.619410 0.975691 0.417386 S\n0.524309 0.606922 0.356282 S\n0.024309 0.380590 0.082614 S\n0.880361 0.469839 0.642580 S\n0.380361 0.022941 0.589478 S\n0.433656 0.667557 0.584721 S\n0.933656 0.518377 0.233901 S\n0.670072 0.437452 0.080701 S\n0.170072 0.250773 0.767381 S\n0.562548 0.329928 0.419299 S\n0.062548 0.481846 0.767381 S\n0.332443 0.566344 0.915279 S\n0.832443 0.747721 0.233901 S\n0.252279 0.167557 0.266099 S\n0.752279 0.018377 0.915279 S\n0.518154 0.937452 0.732619 S\n0.018154 0.750773 0.419299 S\n0.749227 0.829928 0.732619 S\n0.249227 0.981846 0.080701 S\n0.481623 0.066344 0.266099 S\n0.981623 0.247721 0.584721 S\n0.599356 0.748731 0.654096 S\n0.099356 0.753452 0.149375 S\n0.751269 0.597173 0.149375 S\n0.251269 0.400644 0.845904 S\n0.402827 0.248731 0.350625 S\n0.902827 0.253452 0.845904 S\n0.746548 0.097173 0.654096 S\n0.246548 0.900644 0.350625 S\n0.625000 0.875000 0.250000 S\n0.125000 0.375000 0.250000 S\n0.875000 0.625000 0.750000 O\n0.375000 0.125000 0.750000 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"La",
"S",
"O"
],
"chemical_system": "La-O-S",
"density": 4.975745131253397,
"density_atomic": 0.04023185749751754,
"volume": 2485.5924190467813,
"volume_molar": 14.968587419488623,
"formula_full": "La40 S58 O2",
"formula_reduced": "La20S29O",
"formula_anonymous": "AB20C29",
"energy": -702.14692493,
"energy_per_atom": -7.0214692493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -671.59892493,
"band_gap": 1.9439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.144000Z",
"spacegroup": 120
},
{
"id": "mp-28266",
"created_at": "2022-09-04T14:42:24.971052Z",
"structure_string": "P4 Pd2\n1.0\n2.950189 3.470757 0.000000\n-2.950189 3.470757 0.000000\n0.000000 3.125567 5.027339\nP Pd\n4 2\ndirect\n0.689830 0.938236 0.333714 P\n0.061764 0.310170 0.166286 P\n0.938236 0.689830 0.833714 P\n0.310170 0.061764 0.666286 P\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"P",
"Pd"
],
"chemical_system": "P-Pd",
"density": 5.431192598644359,
"density_atomic": 0.05827858999995064,
"volume": 102.95376054920138,
"volume_molar": 10.333367296643758,
"formula_full": "P4 Pd2",
"formula_reduced": "P2Pd",
"formula_anonymous": "AB2",
"energy": -34.59018968,
"energy_per_atom": -5.765031613333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.59018968,
"band_gap": 0.3418999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.920000Z",
"spacegroup": 15
},
{
"id": "mp-5909",
"created_at": "2022-09-04T14:42:01.287049Z",
"structure_string": "Zn12 Ge6 O24\n1.0\n5.275303 -7.236361 0.000000\n5.275303 7.236361 0.000000\n-4.651126 0.000000 7.652501\nZn Ge O\n12 6 24\ndirect\n0.275712 0.103343 0.873509 Zn\n0.873509 0.275712 0.103343 Zn\n0.103343 0.873509 0.275712 Zn\n0.724288 0.896657 0.126491 Zn\n0.126491 0.724288 0.896657 Zn\n0.896657 0.126491 0.724288 Zn\n0.608264 0.440512 0.202876 Zn\n0.202876 0.608264 0.440512 Zn\n0.440512 0.202876 0.608264 Zn\n0.391736 0.559488 0.797124 Zn\n0.797124 0.391736 0.559488 Zn\n0.559488 0.797124 0.391736 Zn\n0.945060 0.767935 0.537051 Ge\n0.537051 0.945060 0.767935 Ge\n0.767935 0.537051 0.945060 Ge\n0.054940 0.232065 0.462949 Ge\n0.462949 0.054940 0.232065 Ge\n0.232065 0.462949 0.054940 Ge\n0.073330 0.750746 0.421530 O\n0.421530 0.073330 0.750746 O\n0.750746 0.421530 0.073330 O\n0.926670 0.249254 0.578470 O\n0.578470 0.926670 0.249254 O\n0.249254 0.578470 0.926670 O\n0.363359 0.350005 0.035171 O\n0.035171 0.363359 0.350005 O\n0.350005 0.035171 0.363359 O\n0.636641 0.649995 0.964829 O\n0.964829 0.636641 0.649995 O\n0.649995 0.964829 0.636641 O\n0.721445 0.683863 0.389307 O\n0.389307 0.721445 0.683863 O\n0.683863 0.389307 0.721445 O\n0.278555 0.316137 0.610693 O\n0.610693 0.278555 0.316137 O\n0.316137 0.610693 0.278555 O\n0.013999 0.304259 0.970659 O\n0.304259 0.970659 0.013999 O\n0.970659 0.013999 0.304259 O\n0.986001 0.695741 0.029341 O\n0.695741 0.029341 0.986001 O\n0.029341 0.986001 0.695741 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Zn",
"density": 4.560904922580609,
"density_atomic": 0.07188665338237223,
"volume": 584.2530987859157,
"volume_molar": 8.377272381797546,
"formula_full": "Zn12 Ge6 O24",
"formula_reduced": "Zn2GeO4",
"formula_anonymous": "AB2C4",
"energy": -244.31641275,
"energy_per_atom": -5.817057446428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.82841275,
"band_gap": 1.8766,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.266000Z",
"spacegroup": 148
},
{
"id": "mp-5857",
"created_at": "2022-09-04T14:42:01.306649Z",
"structure_string": "Mg4 Al8 O16\n1.0\n2.814484 0.000000 0.000000\n0.000000 8.758906 0.000000\n0.000000 0.000000 10.032598\nMg Al O\n4 8 16\ndirect\n0.750000 0.745560 0.151818 Mg\n0.250000 0.254440 0.848182 Mg\n0.750000 0.245560 0.348182 Mg\n0.250000 0.754440 0.651818 Mg\n0.250000 0.441303 0.616670 Al\n0.750000 0.558697 0.383330 Al\n0.250000 0.941303 0.883330 Al\n0.750000 0.058697 0.116670 Al\n0.750000 0.086723 0.603523 Al\n0.250000 0.913277 0.396477 Al\n0.750000 0.586723 0.896477 Al\n0.250000 0.413277 0.103523 Al\n0.250000 0.411815 0.429665 O\n0.750000 0.588185 0.570335 O\n0.250000 0.911815 0.070335 O\n0.750000 0.088185 0.929665 O\n0.250000 0.536941 0.783601 O\n0.750000 0.463059 0.216399 O\n0.250000 0.036941 0.716399 O\n0.750000 0.963059 0.283601 O\n0.250000 0.119850 0.470691 O\n0.750000 0.880150 0.529309 O\n0.250000 0.619850 0.029309 O\n0.750000 0.380150 0.970691 O\n0.750000 0.299338 0.668365 O\n0.250000 0.700662 0.331635 O\n0.750000 0.799338 0.831635 O\n0.250000 0.200662 0.168365 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.820737174736728,
"density_atomic": 0.11321291455411217,
"volume": 247.32160734733927,
"volume_molar": 5.319305472982597,
"formula_full": "Mg4 Al8 O16",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
"energy": -207.2447251,
"energy_per_atom": -7.401597325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.2527251,
"band_gap": 4.9766,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.406000Z",
"spacegroup": 62
},
{
"id": "mp-571016",
"created_at": "2022-09-04T14:42:01.308158Z",
"structure_string": "K2 Sn2 Se4\n1.0\n-4.120312 4.120312 3.598762\n4.120312 -4.120312 3.598762\n4.120312 4.120312 -3.598762\nK Sn Se\n2 2 4\ndirect\n0.704736 0.704736 0.000000 K\n0.204736 0.204736 0.000000 K\n0.186408 0.686408 0.500000 Sn\n0.686408 0.186408 0.500000 Sn\n0.257330 0.757330 0.138803 Se\n0.618527 0.118527 0.861197 Se\n0.118527 0.257330 0.500000 Se\n0.757330 0.618527 0.500000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Sn",
"Se"
],
"chemical_system": "K-Se-Sn",
"density": 4.290612372350387,
"density_atomic": 0.032735325483107924,
"volume": 244.3843121134738,
"volume_molar": 18.396459088538904,
"formula_full": "K2 Sn2 Se4",
"formula_reduced": "KSnSe2",
"formula_anonymous": "ABC2",
"energy": -31.55049407,
"energy_per_atom": -3.94381175875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.66249407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.193000Z",
"spacegroup": 108
}
]
}