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_gap_direct&page=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=23",
"results": [
{
"id": "mp-1198370",
"created_at": "2022-09-04T14:40:11.501569Z",
"structure_string": "Ca44 Sn12 C32\n1.0\n10.723327 0.000000 0.000000\n0.000000 13.250632 0.000000\n0.000000 3.860345 13.747271\nCa Sn C\n44 12 32\ndirect\n0.753313 0.981412 0.273986 Ca\n0.253313 0.018588 0.226014 Ca\n0.246687 0.018588 0.726014 Ca\n0.746687 0.981412 0.773986 Ca\n0.270095 0.974316 0.485556 Ca\n0.770095 0.025684 0.014444 Ca\n0.729905 0.025684 0.514444 Ca\n0.229905 0.974316 0.985556 Ca\n0.504243 0.892207 0.146362 Ca\n0.004243 0.107793 0.353638 Ca\n0.495757 0.107793 0.853638 Ca\n0.995757 0.892207 0.646362 Ca\n0.003622 0.856021 0.164866 Ca\n0.503622 0.143979 0.335134 Ca\n0.996378 0.143979 0.835134 Ca\n0.496378 0.856021 0.664866 Ca\n0.701030 0.739301 0.039523 Ca\n0.201030 0.260699 0.460477 Ca\n0.298970 0.260699 0.960477 Ca\n0.798970 0.739301 0.539523 Ca\n0.302181 0.734495 0.342379 Ca\n0.802181 0.265505 0.157621 Ca\n0.697819 0.265505 0.657621 Ca\n0.197819 0.734495 0.842379 Ca\n0.342557 0.694401 0.072171 Ca\n0.842557 0.305599 0.427829 Ca\n0.657443 0.305599 0.927829 Ca\n0.157443 0.694401 0.572171 Ca\n0.006648 0.609698 0.094956 Ca\n0.506648 0.390302 0.405044 Ca\n0.993352 0.390302 0.905044 Ca\n0.493352 0.609698 0.594956 Ca\n0.247985 0.495507 0.270077 Ca\n0.747985 0.504493 0.229923 Ca\n0.752015 0.504493 0.729923 Ca\n0.252015 0.495507 0.770077 Ca\n0.492339 0.389874 0.148842 Ca\n0.992339 0.610126 0.351158 Ca\n0.507661 0.610126 0.851158 Ca\n0.007661 0.389874 0.648842 Ca\n0.163321 0.297327 0.171372 Ca\n0.663321 0.702673 0.328628 Ca\n0.836679 0.702673 0.828628 Ca\n0.336679 0.297327 0.671372 Ca\n0.518554 0.865523 0.415628 Sn\n0.018554 0.134477 0.084372 Sn\n0.481446 0.134477 0.584372 Sn\n0.981446 0.865523 0.915628 Sn\n0.019535 0.855644 0.400586 Sn\n0.519535 0.144356 0.099414 Sn\n0.980465 0.144356 0.599414 Sn\n0.480465 0.855644 0.900586 Sn\n0.248532 0.498064 0.000398 Sn\n0.748532 0.501936 0.499602 Sn\n0.751468 0.501936 0.999602 Sn\n0.251468 0.498064 0.500398 Sn\n0.345103 0.320639 0.296751 C\n0.845103 0.679361 0.203249 C\n0.654897 0.679361 0.703249 C\n0.154897 0.320639 0.796751 C\n0.795122 0.774250 0.183493 C\n0.295122 0.225750 0.316507 C\n0.204878 0.225750 0.816507 C\n0.704878 0.774250 0.683493 C\n0.739665 0.867028 0.158349 C\n0.239665 0.132972 0.341651 C\n0.260335 0.132972 0.841651 C\n0.760335 0.867028 0.658349 C\n0.270077 0.859568 0.158332 C\n0.770077 0.140432 0.341668 C\n0.729923 0.140432 0.841668 C\n0.229923 0.859568 0.658332 C\n0.210691 0.768181 0.179793 C\n0.710691 0.231819 0.320207 C\n0.789309 0.231819 0.820207 C\n0.289309 0.768181 0.679793 C\n0.158463 0.674111 0.208767 C\n0.658463 0.325889 0.291233 C\n0.841537 0.325889 0.791233 C\n0.341537 0.674111 0.708767 C\n0.490257 0.567589 0.235846 C\n0.990257 0.432411 0.264154 C\n0.509743 0.432411 0.764154 C\n0.009743 0.567589 0.735846 C\n0.516795 0.664012 0.201454 C\n0.016795 0.335988 0.298546 C\n0.483205 0.335988 0.798546 C\n0.983205 0.664012 0.701454 C\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"C"
],
"chemical_system": "C-Ca-Sn",
"density": 3.036782609760906,
"density_atomic": 0.045050543591932994,
"volume": 1953.3615575674826,
"volume_molar": 13.367520744141164,
"formula_full": "Ca44 Sn12 C32",
"formula_reduced": "Ca11Sn3C8",
"formula_anonymous": "A3B8C11",
"energy": -462.31344988,
"energy_per_atom": -5.253561930454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -462.31344988,
"band_gap": 0.6589000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006082,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.783000Z",
"spacegroup": 14
},
{
"id": "mp-1035588",
"created_at": "2022-09-04T14:40:08.338577Z",
"structure_string": "K1 Mg14 Ga1 O16\n1.0\n8.602869 0.000000 0.000000\n0.000000 8.602869 -0.000000\n0.000000 -0.000000 4.392503\nK Mg Ga O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 K\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.249353 0.500000 Mg\n-0.000000 0.750647 0.500000 Mg\n0.500000 0.247036 0.500000 Mg\n0.500000 0.752964 0.500000 Mg\n0.249353 0.000000 0.500000 Mg\n0.247036 0.500000 0.500000 Mg\n0.750647 0.000000 0.500000 Mg\n0.752964 0.500000 0.500000 Mg\n0.247307 0.247307 -0.000000 Mg\n0.247307 0.752693 -0.000000 Mg\n0.752693 0.247307 0.000000 Mg\n0.752693 0.752693 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.276626 0.000000 -0.000000 O\n0.266027 0.500000 0.000000 O\n0.723374 0.000000 0.000000 O\n0.733973 0.500000 0.000000 O\n0.251494 0.251494 0.500000 O\n0.251494 0.748506 0.500000 O\n0.748506 0.251494 0.500000 O\n0.748506 0.748506 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.276626 0.000000 O\n-0.000000 0.723374 0.000000 O\n0.500000 0.266027 0.000000 O\n0.500000 0.733973 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-K-Mg-O",
"density": 3.601553364642579,
"density_atomic": 0.09843539583693406,
"volume": 325.0863140024398,
"volume_molar": 6.1178610689757855,
"formula_full": "K1 Mg14 Ga1 O16",
"formula_reduced": "KMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -195.42217119,
"energy_per_atom": -6.1069428496875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.43017119,
"band_gap": 6.115600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.563000Z",
"spacegroup": 123
},
{
"id": "mp-650598",
"created_at": "2022-09-04T14:40:11.844333Z",
"structure_string": "U8 Pb24 O48\n1.0\n8.327802 0.000000 0.000000\n0.000000 12.559939 0.000000\n0.000000 0.000000 13.901768\nU Pb O\n8 24 48\ndirect\n0.502074 0.759684 0.913731 U\n0.997926 0.740316 0.413731 U\n0.002074 0.259684 0.586269 U\n0.497926 0.259684 0.586269 U\n0.997926 0.759684 0.913731 U\n0.502074 0.740316 0.413731 U\n0.002074 0.240316 0.086269 U\n0.497926 0.240316 0.086269 U\n0.531879 0.504756 0.768319 Pb\n0.750000 0.231164 0.851853 Pb\n0.250000 0.984613 0.496361 Pb\n0.968121 0.995244 0.268319 Pb\n0.250000 0.237901 0.317310 Pb\n0.468121 0.495244 0.231681 Pb\n0.250000 0.768836 0.148147 Pb\n0.750000 0.268836 0.351853 Pb\n0.750000 0.528595 0.533185 Pb\n0.031879 0.004756 0.731681 Pb\n0.531879 0.995244 0.268319 Pb\n0.968121 0.504756 0.768319 Pb\n0.250000 0.028595 0.966815 Pb\n0.250000 0.262099 0.817310 Pb\n0.468121 0.004756 0.731681 Pb\n0.250000 0.471405 0.466815 Pb\n0.750000 0.971405 0.033185 Pb\n0.031879 0.495244 0.231681 Pb\n0.750000 0.015387 0.503639 Pb\n0.750000 0.737901 0.182690 Pb\n0.250000 0.515387 0.996361 Pb\n0.250000 0.731164 0.648147 Pb\n0.750000 0.484613 0.003639 Pb\n0.750000 0.762099 0.682690 Pb\n0.538357 0.226476 0.728747 O\n0.461643 0.726476 0.771253 O\n0.942181 0.705848 0.551797 O\n0.250000 0.415501 0.299000 O\n0.551793 0.418474 0.608489 O\n0.961643 0.226476 0.728747 O\n0.250000 0.725083 0.961132 O\n0.049644 0.099105 0.567857 O\n0.750000 0.791725 0.870512 O\n0.948207 0.418474 0.608489 O\n0.057819 0.205848 0.948203 O\n0.448207 0.918474 0.891511 O\n0.950356 0.599105 0.932143 O\n0.442181 0.205848 0.948203 O\n0.750000 0.225083 0.538868 O\n0.557819 0.705848 0.551797 O\n0.450356 0.099105 0.567857 O\n0.549644 0.599105 0.932143 O\n0.038357 0.773524 0.271253 O\n0.750000 0.085455 0.346753 O\n0.051793 0.918474 0.891511 O\n0.461643 0.773524 0.271253 O\n0.442181 0.294152 0.448203 O\n0.948207 0.081526 0.108489 O\n0.250000 0.084499 0.799000 O\n0.250000 0.914545 0.653247 O\n0.250000 0.774917 0.461132 O\n0.538357 0.273524 0.228747 O\n0.250000 0.291725 0.629488 O\n0.750000 0.274917 0.038868 O\n0.057819 0.294152 0.448203 O\n0.750000 0.414545 0.846753 O\n0.049644 0.400895 0.067857 O\n0.557819 0.794152 0.051797 O\n0.750000 0.584499 0.701000 O\n0.250000 0.208275 0.129488 O\n0.448207 0.581526 0.391511 O\n0.750000 0.708275 0.370512 O\n0.961643 0.273524 0.228747 O\n0.750000 0.915501 0.201000 O\n0.038357 0.726476 0.771253 O\n0.551793 0.081526 0.108489 O\n0.450356 0.400895 0.067857 O\n0.942181 0.794152 0.051797 O\n0.950356 0.900895 0.432143 O\n0.051793 0.581526 0.391511 O\n0.250000 0.585455 0.153247 O\n0.549644 0.900895 0.432143 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"U",
"Pb",
"O"
],
"chemical_system": "O-Pb-U",
"density": 8.73049304091193,
"density_atomic": 0.05501764913985097,
"volume": 1454.0788501639838,
"volume_molar": 10.945834389783075,
"formula_full": "U8 Pb24 O48",
"formula_reduced": "U(PbO2)3",
"formula_anonymous": "AB3C6",
"energy": -608.50566407,
"energy_per_atom": -7.606320800874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.52966407,
"band_gap": 1.3646000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.152000Z",
"spacegroup": 62
},
{
"id": "mp-766083",
"created_at": "2022-09-04T14:40:11.850312Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.795550 0.000000 0.000000\n0.000000 5.795550 0.000000\n0.000000 0.000000 8.018110\nLi V Si O\n4 4 4 16\ndirect\n0.786541 0.000000 0.250000 Li\n0.000000 0.786541 0.000000 Li\n0.000000 0.213459 0.500000 Li\n0.213459 0.000000 0.750000 Li\n0.500000 0.773669 0.000000 V\n0.500000 0.226331 0.500000 V\n0.773669 0.500000 0.250000 V\n0.226331 0.500000 0.750000 V\n0.742915 0.742915 0.625000 Si\n0.742915 0.257085 0.875000 Si\n0.257085 0.742915 0.375000 Si\n0.257085 0.257085 0.125000 Si\n0.494302 0.737579 0.249933 O\n0.494302 0.262421 0.250067 O\n0.737579 0.494302 0.000067 O\n0.737579 0.505698 0.499933 O\n0.739624 0.022773 0.989900 O\n0.739624 0.977227 0.510100 O\n0.022773 0.739624 0.260100 O\n0.022773 0.260376 0.239900 O\n0.977227 0.739624 0.739900 O\n0.977227 0.260376 0.760100 O\n0.260376 0.977227 0.489900 O\n0.260376 0.022773 0.010100 O\n0.262421 0.505698 0.500067 O\n0.262421 0.494302 0.999933 O\n0.505698 0.737579 0.750067 O\n0.505698 0.262421 0.749933 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.6986174494346566,
"density_atomic": 0.1039672860569989,
"volume": 269.3154843404233,
"volume_molar": 5.792341984091447,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.81748088,
"energy_per_atom": -7.957767174285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.02548088,
"band_gap": 1.3376,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9992411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.410000Z",
"spacegroup": 95
},
{
"id": "mp-761002",
"created_at": "2022-09-04T14:40:08.800967Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.761652 0.000000 0.000000\n4.879752 8.462717 0.000000\n0.123635 0.076286 14.024644\nLi V P O\n6 6 16 58\ndirect\n0.093891 0.682425 0.946497 Li\n0.224917 0.089786 0.941734 Li\n0.903337 0.766478 0.556514 Li\n0.098466 0.234659 0.438422 Li\n0.770395 0.913554 0.063271 Li\n0.000263 0.999360 0.495249 Li\n0.001744 0.562705 0.750407 V\n0.994156 0.433893 0.244890 V\n0.560870 0.009332 0.256032 V\n0.439042 0.992922 0.745062 V\n0.564297 0.434597 0.749387 V\n0.437621 0.562444 0.251447 V\n0.689194 0.228893 0.155559 P\n0.691330 0.086612 0.660091 P\n0.224748 0.692413 0.654769 P\n0.332944 0.330505 0.870039 P\n0.326585 0.337243 0.371993 P\n0.091550 0.681705 0.160856 P\n0.911333 0.771478 0.341687 P\n0.231547 0.085985 0.156654 P\n0.769810 0.911655 0.844481 P\n0.087916 0.225924 0.657532 P\n0.910332 0.313923 0.840819 P\n0.670384 0.663831 0.628693 P\n0.663304 0.673978 0.128787 P\n0.776693 0.305441 0.344085 P\n0.309387 0.912097 0.340161 P\n0.313355 0.770423 0.841746 P\n0.793903 0.212106 0.431576 O\n0.655961 0.258505 0.664752 O\n0.760312 0.987656 0.936835 O\n0.659211 0.085289 0.163626 O\n0.527929 0.382837 0.178097 O\n0.476478 0.336732 0.822433 O\n0.382460 0.534353 0.671079 O\n0.231927 0.761128 0.929097 O\n0.259484 0.655951 0.164549 O\n0.479863 0.187562 0.326409 O\n0.531812 0.086140 0.672718 O\n0.330125 0.482171 0.326272 O\n0.324198 0.341081 0.975602 O\n0.331062 0.327980 0.477664 O\n0.181569 0.483963 0.826443 O\n0.382889 0.094505 0.178661 O\n0.333195 0.181545 0.829710 O\n0.084088 0.657337 0.663499 O\n0.001177 0.793533 0.250610 O\n0.984268 0.781254 0.432465 O\n0.000638 0.756489 0.071409 O\n0.097331 0.521416 0.178740 O\n0.181065 0.329459 0.331895 O\n0.917096 0.741974 0.837383 O\n0.091121 0.381884 0.674790 O\n0.259063 0.086135 0.669603 O\n0.790744 0.006113 0.756559 O\n0.787054 0.993988 0.576587 O\n0.211260 0.004798 0.423268 O\n0.739938 0.912213 0.331812 O\n0.911595 0.615416 0.326493 O\n0.087838 0.256570 0.167442 O\n0.817902 0.671065 0.670347 O\n0.905225 0.475311 0.820836 O\n0.005756 0.234446 0.925972 O\n0.017272 0.222775 0.564729 O\n0.992816 0.208230 0.745664 O\n0.916292 0.341883 0.336420 O\n0.665791 0.821227 0.169716 O\n0.618332 0.903674 0.821006 O\n0.816078 0.523385 0.175417 O\n0.673168 0.666980 0.023346 O\n0.672334 0.672658 0.523200 O\n0.669390 0.518144 0.673656 O\n0.467414 0.914336 0.328189 O\n0.519035 0.813411 0.673981 O\n0.740042 0.344361 0.835080 O\n0.795359 0.205323 0.249277 O\n0.764935 0.235231 0.065977 O\n0.618532 0.464440 0.329771 O\n0.522720 0.663970 0.176591 O\n0.474089 0.617111 0.822725 O\n0.340645 0.914404 0.838830 O\n0.240518 0.009614 0.064642 O\n0.209511 0.991501 0.243739 O\n0.345282 0.740019 0.335524 O\n0.208292 0.785461 0.567451 O\n0.206123 0.794885 0.749079 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.538069626450582,
"density_atomic": 0.07422897544131314,
"volume": 1158.5772198619832,
"volume_molar": 8.112924534114338,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.3602792400001,
"energy_per_atom": -7.632096270232559,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.31427924,
"band_gap": 0.892,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.030000Z",
"spacegroup": 1
},
{
"id": "mp-1200980",
"created_at": "2022-09-04T14:40:08.490306Z",
"structure_string": "H12 C24 N36\n1.0\n0.000000 0.000000 -8.409608\n-0.007281 -6.371854 4.204804\n-17.016450 -0.018991 0.000000\nH C N\n12 24 36\ndirect\n0.048933 0.097866 0.578670 H\n0.174711 0.349422 0.625761 H\n0.943792 0.887585 0.422062 H\n0.818119 0.636238 0.375210 H\n0.384265 0.768530 0.618812 H\n0.605277 0.210554 0.381639 H\n0.554117 0.108235 0.919931 H\n0.682184 0.364368 0.876398 H\n0.443280 0.886560 0.075527 H\n0.318680 0.637360 0.124413 H\n0.106974 0.213948 0.120474 H\n0.885820 0.771641 0.881691 H\n0.034142 0.068284 0.837959 C\n0.169065 0.338130 0.926388 C\n0.196528 0.393056 0.784157 C\n0.346428 0.692855 0.870675 C\n0.365764 0.731529 0.737817 C\n0.534211 0.068422 0.661308 C\n0.669830 0.339660 0.573167 C\n0.865238 0.730477 0.762041 C\n0.846749 0.693499 0.628904 C\n0.818881 0.637762 0.496000 C\n0.173580 0.347161 0.505009 C\n0.144573 0.289147 0.372323 C\n0.125409 0.250817 0.239396 C\n0.321747 0.643494 0.427279 C\n0.294418 0.588835 0.285086 C\n0.456519 0.913038 0.338604 C\n0.625042 0.250083 0.262338 C\n0.644814 0.289629 0.129216 C\n0.794366 0.588733 0.216470 C\n0.822961 0.645923 0.074617 C\n0.957265 0.914530 0.163136 C\n0.317641 0.635282 0.003375 C\n0.696290 0.392580 0.715554 C\n0.675519 0.351039 0.996693 C\n0.093597 0.187193 0.772999 N\n0.065563 0.131126 0.913435 N\n0.237214 0.474428 0.860276 N\n0.261467 0.522935 0.722318 N\n0.386285 0.772570 0.941803 N\n0.410512 0.821024 0.808159 N\n0.426206 0.852412 0.670307 N\n0.593223 0.186445 0.726403 N\n0.566163 0.132326 0.585935 N\n0.711675 0.423349 0.501348 N\n0.737485 0.474971 0.639355 N\n0.760832 0.521663 0.777520 N\n0.926081 0.852161 0.829336 N\n0.910248 0.820496 0.691537 N\n0.887093 0.774185 0.557670 N\n0.863137 0.726274 0.425151 N\n0.129621 0.259242 0.575805 N\n0.104954 0.209909 0.443547 N\n0.080500 0.160999 0.309912 N\n0.065125 0.130249 0.172162 N\n0.280695 0.561390 0.499238 N\n0.253701 0.507402 0.361329 N\n0.229671 0.459342 0.223416 N\n0.425234 0.850468 0.414063 N\n0.397308 0.794615 0.273682 N\n0.564379 0.128758 0.329664 N\n0.580526 0.161052 0.191737 N\n0.605818 0.211636 0.057819 N\n0.729204 0.458409 0.278164 N\n0.754049 0.508098 0.140310 N\n0.897209 0.794419 0.227914 N\n0.926390 0.852780 0.087741 N\n0.782520 0.565041 0.002793 N\n0.362534 0.725068 0.073820 N\n0.210477 0.420953 0.998273 N\n0.634322 0.268645 0.925254 N\n",
"nsites": 72,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.4652627931020412,
"density_atomic": 0.0789627963499827,
"volume": 911.8218113866958,
"volume_molar": 7.626554578067852,
"formula_full": "H12 C24 N36",
"formula_reduced": "HC2N3",
"formula_anonymous": "AB2C3",
"energy": -576.15923789,
"energy_per_atom": -8.00221163736111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.16323789,
"band_gap": 2.5629,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.522000Z",
"spacegroup": 8
},
{
"id": "mp-570803",
"created_at": "2022-09-04T14:40:08.547443Z",
"structure_string": "Ba4 Ge2 Te4 Se4\n1.0\n7.287597 0.000000 0.000000\n0.000000 7.563825 0.000000\n0.000000 3.005464 9.005659\nBa Ge Te Se\n4 2 4 4\ndirect\n0.250000 0.762062 0.059739 Ba\n0.250000 0.786275 0.551151 Ba\n0.750000 0.213725 0.448849 Ba\n0.750000 0.237938 0.940261 Ba\n0.250000 0.211338 0.702984 Ge\n0.750000 0.788662 0.297016 Ge\n0.250000 0.401723 0.888657 Te\n0.250000 0.379104 0.417740 Te\n0.750000 0.620896 0.582260 Te\n0.750000 0.598277 0.111343 Te\n0.504803 0.002499 0.759850 Se\n0.004803 0.997501 0.240150 Se\n0.495197 0.997501 0.240150 Se\n0.995197 0.002499 0.759850 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Ge",
"Te",
"Se"
],
"chemical_system": "Ba-Ge-Se-Te",
"density": 5.08730620035153,
"density_atomic": 0.02820244212603594,
"volume": 496.41091141803906,
"volume_molar": 21.353259881138015,
"formula_full": "Ba4 Ge2 Te4 Se4",
"formula_reduced": "Ba2Ge(TeSe)2",
"formula_anonymous": "AB2C2D2",
"energy": -64.07751533999999,
"energy_per_atom": -4.576965381428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.50151534,
"band_gap": 0.8477000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.589000Z",
"spacegroup": 11
},
{
"id": "mp-1035067",
"created_at": "2022-09-04T14:40:08.569558Z",
"structure_string": "Mg14 Cd1 Co1 O16\n1.0\n8.632592 0.000000 0.000000\n0.000000 8.594631 0.000000\n0.000000 0.000000 4.306051\nMg Cd Co O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244600 0.500000 Mg\n0.000000 0.755400 0.500000 Mg\n0.500000 0.249029 0.500000 Mg\n0.500000 0.750971 0.500000 Mg\n0.250348 0.000000 0.500000 Mg\n0.255669 0.500000 0.500000 Mg\n0.749652 0.000000 0.500000 Mg\n0.744331 0.500000 0.500000 Mg\n0.252774 0.246064 0.000000 Mg\n0.252774 0.753936 0.000000 Mg\n0.747226 0.246064 0.000000 Mg\n0.747226 0.753936 0.000000 Mg\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Co\n0.258142 0.000000 0.000000 O\n0.264874 0.500000 0.000000 O\n0.741858 0.000000 0.000000 O\n0.735126 0.500000 0.000000 O\n0.248464 0.250404 0.500000 O\n0.248464 0.749596 0.500000 O\n0.751536 0.250404 0.500000 O\n0.751536 0.749596 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.234417 0.000000 O\n0.000000 0.765583 0.000000 O\n0.500000 0.248456 0.000000 O\n0.500000 0.751544 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Co",
"O"
],
"chemical_system": "Cd-Co-Mg-O",
"density": 3.989688997849937,
"density_atomic": 0.1001618547819295,
"volume": 319.4829016462384,
"volume_molar": 6.012409387896511,
"formula_full": "Mg14 Cd1 Co1 O16",
"formula_reduced": "Mg14CdCoO16",
"formula_anonymous": "ABC14D16",
"energy": -199.17807877,
"energy_per_atom": -6.2243149615625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.54807877,
"band_gap": 3.3934,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.649000Z",
"spacegroup": 47
},
{
"id": "mp-1185639",
"created_at": "2022-09-04T14:40:08.800949Z",
"structure_string": "Mg149 Ti1\n1.0\n13.773663 -7.952292 0.000000\n-0.000049 15.904496 0.000000\n0.000000 0.000000 15.583818\nMg Ti\n149 1\ndirect\n0.601680 0.000201 0.000000 Mg\n0.398522 0.000198 0.000000 Mg\n0.000406 0.196420 0.000000 Mg\n0.196010 0.196417 0.000000 Mg\n0.599778 0.199559 0.000000 Mg\n0.400090 0.200044 0.000000 Mg\n0.799956 0.200042 0.000000 Mg\n0.999800 0.398320 0.000000 Mg\n0.398520 0.398320 0.000000 Mg\n0.199882 0.399763 0.000000 Mg\n0.800441 0.400222 0.000000 Mg\n0.599781 0.400222 0.000000 Mg\n0.199882 0.599942 0.000000 Mg\n0.400060 0.599941 0.000000 Mg\n0.799956 0.599911 0.000000 Mg\n0.601678 0.601476 0.000000 Mg\n0.999800 0.601478 0.000000 Mg\n0.400059 0.800121 0.000000 Mg\n0.600235 0.800117 0.000000 Mg\n0.199881 0.800117 0.000000 Mg\n0.000408 0.803986 0.000000 Mg\n0.803582 0.803988 0.000000 Mg\n0.196009 0.999587 0.000000 Mg\n0.803577 0.999591 0.000000 Mg\n0.065374 0.130748 0.162945 Mg\n0.065374 0.934624 0.162944 Mg\n0.869251 0.934623 0.162943 Mg\n0.266477 0.133237 0.165905 Mg\n0.866761 0.133240 0.165903 Mg\n0.866761 0.733521 0.165905 Mg\n0.066650 0.533324 0.166486 Mg\n0.466677 0.533326 0.166489 Mg\n0.466674 0.933349 0.166488 Mg\n0.666667 0.333334 0.166312 Mg\n0.266216 0.333303 0.166547 Mg\n0.067084 0.333303 0.166545 Mg\n0.067084 0.733781 0.166545 Mg\n0.666695 0.733779 0.166545 Mg\n0.666697 0.932916 0.166543 Mg\n0.266221 0.932917 0.166544 Mg\n0.666975 0.133268 0.166658 Mg\n0.466292 0.133270 0.166657 Mg\n0.466293 0.333025 0.166658 Mg\n0.866731 0.333024 0.166657 Mg\n0.666975 0.533706 0.166660 Mg\n0.866734 0.533709 0.166658 Mg\n0.266727 0.533451 0.166743 Mg\n0.466551 0.733275 0.166741 Mg\n0.266727 0.733275 0.166741 Mg\n0.199373 0.199638 0.332014 Mg\n0.000265 0.199636 0.332015 Mg\n0.800366 0.800628 0.332013 Mg\n0.000260 0.800627 0.332014 Mg\n0.800366 0.999737 0.332012 Mg\n0.199370 0.999736 0.332013 Mg\n0.600184 0.999986 0.333108 Mg\n0.399799 0.999983 0.333106 Mg\n0.000015 0.399816 0.333107 Mg\n0.399798 0.399815 0.333108 Mg\n0.600185 0.600202 0.333105 Mg\n0.000016 0.600202 0.333106 Mg\n0.599916 0.199832 0.333135 Mg\n0.599918 0.400084 0.333136 Mg\n0.800168 0.400086 0.333134 Mg\n-0.000000 -0.000001 0.333414 Mg\n0.399861 0.199931 0.333386 Mg\n0.800069 0.199929 0.333383 Mg\n0.800067 0.600139 0.333382 Mg\n0.200127 0.400255 0.333602 Mg\n0.599747 0.799874 0.333602 Mg\n0.200127 0.799873 0.333601 Mg\n0.199897 0.599948 0.333479 Mg\n0.400050 0.599951 0.333481 Mg\n0.400051 0.800103 0.333479 Mg\n0.866871 0.133128 0.500000 Mg\n0.266256 0.133127 0.500000 Mg\n0.066613 0.133224 0.500000 Mg\n0.667075 0.133869 0.500000 Mg\n0.466797 0.133871 0.500000 Mg\n0.066406 0.332833 0.500000 Mg\n0.266429 0.332833 0.500000 Mg\n0.866132 0.332927 0.500000 Mg\n0.466797 0.332928 0.500000 Mg\n0.666667 0.333332 0.500000 Mg\n0.467064 0.532938 0.500000 Mg\n0.065874 0.532935 0.500000 Mg\n0.266473 0.532942 0.500000 Mg\n0.667074 0.533205 0.500000 Mg\n0.866134 0.533206 0.500000 Mg\n0.467057 0.733529 0.500000 Mg\n0.266469 0.733527 0.500000 Mg\n0.066405 0.733571 0.500000 Mg\n0.667168 0.733573 0.500000 Mg\n0.866874 0.733745 0.500000 Mg\n0.866780 0.933390 0.500000 Mg\n0.066616 0.933387 0.500000 Mg\n0.667167 0.933595 0.500000 Mg\n0.266429 0.933598 0.500000 Mg\n0.467065 0.934127 0.500000 Mg\n0.199897 0.599948 0.666521 Mg\n0.400050 0.599951 0.666519 Mg\n0.400051 0.800103 0.666521 Mg\n0.200127 0.400255 0.666398 Mg\n0.599747 0.799874 0.666398 Mg\n0.200127 0.799873 0.666399 Mg\n0.399861 0.199931 0.666614 Mg\n0.800069 0.199929 0.666616 Mg\n0.800067 0.600139 0.666618 Mg\n-0.000000 -0.000001 0.666586 Mg\n0.599916 0.199832 0.666865 Mg\n0.599918 0.400084 0.666864 Mg\n0.800168 0.400086 0.666866 Mg\n0.600184 0.999986 0.666892 Mg\n0.399799 0.999983 0.666894 Mg\n0.000015 0.399816 0.666893 Mg\n0.399798 0.399815 0.666892 Mg\n0.600185 0.600202 0.666895 Mg\n0.000016 0.600202 0.666894 Mg\n0.199373 0.199638 0.667986 Mg\n0.000265 0.199636 0.667985 Mg\n0.800366 0.800628 0.667987 Mg\n0.000260 0.800627 0.667986 Mg\n0.800366 0.999737 0.667988 Mg\n0.199370 0.999736 0.667987 Mg\n0.266727 0.533451 0.833257 Mg\n0.466551 0.733275 0.833259 Mg\n0.266727 0.733275 0.833259 Mg\n0.666975 0.133268 0.833342 Mg\n0.466292 0.133270 0.833343 Mg\n0.466293 0.333025 0.833342 Mg\n0.866731 0.333024 0.833343 Mg\n0.666975 0.533706 0.833340 Mg\n0.866734 0.533709 0.833342 Mg\n0.266216 0.333303 0.833453 Mg\n0.067084 0.333303 0.833455 Mg\n0.067084 0.733781 0.833455 Mg\n0.666695 0.733779 0.833455 Mg\n0.666697 0.932916 0.833457 Mg\n0.266221 0.932917 0.833456 Mg\n0.666667 0.333334 0.833688 Mg\n0.066650 0.533324 0.833514 Mg\n0.466677 0.533326 0.833511 Mg\n0.466674 0.933349 0.833512 Mg\n0.266477 0.133237 0.834095 Mg\n0.866761 0.133240 0.834097 Mg\n0.866761 0.733521 0.834095 Mg\n0.065374 0.130748 0.837055 Mg\n0.065374 0.934624 0.837056 Mg\n0.869251 0.934623 0.837057 Mg\n0.000001 0.000002 0.000000 Ti\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 1.7848070777448541,
"density_atomic": 0.043938861516838214,
"volume": 3413.834469573526,
"volume_molar": 13.70572780474114,
"formula_full": "Mg149 Ti1",
"formula_reduced": "Mg149Ti",
"formula_anonymous": "AB149",
"energy": -249.39406402,
"energy_per_atom": -1.6626270934666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.39406402,
"band_gap": 0.2243999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.2466555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.475000Z",
"spacegroup": 187
},
{
"id": "mp-1218647",
"created_at": "2022-09-04T14:40:08.649578Z",
"structure_string": "Sr8 Nb4 O18\n1.0\n-3.003044 4.153070 9.427315\n3.003044 -4.153070 9.427315\n3.003044 4.153070 -9.427315\nSr Nb O\n8 4 18\ndirect\n0.244863 0.500000 0.744863 Sr\n0.871829 0.139605 0.732224 Sr\n0.592619 0.860395 0.732224 Sr\n0.755137 0.500000 0.255137 Sr\n0.407381 0.139605 0.267776 Sr\n0.128171 0.860395 0.267776 Sr\n0.171241 0.671241 0.500000 Sr\n0.828759 0.328759 0.500000 Sr\n0.000000 0.000000 0.000000 Nb\n0.664604 0.664604 0.000000 Nb\n0.335396 0.335396 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.252042 0.000000 0.252042 O\n0.858927 0.635131 0.223796 O\n0.588665 0.364869 0.223796 O\n0.575549 0.304721 0.729171 O\n0.273232 0.025294 0.752062 O\n0.923491 0.699451 0.775961 O\n0.424451 0.153622 0.729171 O\n0.076509 0.852470 0.775961 O\n0.726768 0.478830 0.752062 O\n0.747958 0.000000 0.747958 O\n0.411335 0.635131 0.776204 O\n0.141073 0.364869 0.776204 O\n0.424451 0.695279 0.270829 O\n0.076509 0.300549 0.224039 O\n0.726768 0.974706 0.247938 O\n0.575549 0.846378 0.270829 O\n0.273232 0.521170 0.247938 O\n0.923491 0.147530 0.224039 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 4.803884290876352,
"density_atomic": 0.06378848653988144,
"volume": 470.3043076785274,
"volume_molar": 9.440795802914804,
"formula_full": "Sr8 Nb4 O18",
"formula_reduced": "Sr4Nb2O9",
"formula_anonymous": "A2B4C9",
"energy": -239.20004158,
"energy_per_atom": -7.973334719333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.83404158,
"band_gap": 2.7425999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.650000Z",
"spacegroup": 71
},
{
"id": "mp-760249",
"created_at": "2022-09-04T14:40:06.774165Z",
"structure_string": "V8 F32\n1.0\n7.441521 0.000000 0.000000\n0.000000 7.675829 0.000000\n0.000000 0.000000 10.779583\nV F\n8 32\ndirect\n0.999836 0.607018 0.246272 V\n0.500164 0.607018 0.246272 V\n0.000164 0.107018 0.253728 V\n0.499836 0.107018 0.253728 V\n0.999836 0.892982 0.746272 V\n0.500164 0.892982 0.746272 V\n0.499836 0.392982 0.753728 V\n0.000164 0.392982 0.753728 V\n0.060364 0.627396 0.088365 F\n0.439636 0.627396 0.088365 F\n0.065219 0.093834 0.096591 F\n0.434781 0.093834 0.096591 F\n0.750000 0.560536 0.195244 F\n0.750000 0.154439 0.204838 F\n0.446374 0.358343 0.246700 F\n0.053626 0.358343 0.246700 F\n0.946374 0.858343 0.253300 F\n0.553626 0.858343 0.253300 F\n0.250000 0.654439 0.295162 F\n0.250000 0.060536 0.304756 F\n0.934781 0.593834 0.403409 F\n0.565219 0.593834 0.403409 F\n0.939636 0.127396 0.411635 F\n0.560364 0.127396 0.411635 F\n0.060364 0.872604 0.588365 F\n0.439636 0.872604 0.588365 F\n0.065219 0.406166 0.596591 F\n0.434781 0.406166 0.596591 F\n0.750000 0.939464 0.695244 F\n0.750000 0.345561 0.704838 F\n0.053626 0.141657 0.746700 F\n0.446374 0.141657 0.746700 F\n0.553626 0.641657 0.753300 F\n0.946374 0.641657 0.753300 F\n0.250000 0.845561 0.795162 F\n0.250000 0.439464 0.804756 F\n0.565219 0.906166 0.903409 F\n0.934781 0.906166 0.903409 F\n0.560364 0.372604 0.911635 F\n0.939636 0.372604 0.911635 F\n",
"nsites": 40,
"nelements": 2,
"elements": [
"V",
"F"
],
"chemical_system": "F-V",
"density": 2.738620748530712,
"density_atomic": 0.0649637412289278,
"volume": 615.7280852874949,
"volume_molar": 9.27000299871645,
"formula_full": "V8 F32",
"formula_reduced": "VF4",
"formula_anonymous": "AB4",
"energy": -253.78806333,
"energy_per_atom": -6.34470158325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.40406333,
"band_gap": 1.952,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9851313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.022000Z",
"spacegroup": 62
},
{
"id": "mp-1209145",
"created_at": "2022-09-04T14:41:11.792997Z",
"structure_string": "Re2 Pb2 Br2 O8\n1.0\n4.679803 0.000000 0.000000\n0.000000 5.892054 0.000000\n0.000000 0.000000 9.837599\nRe Pb Br O\n2 2 2 8\ndirect\n0.417758 0.000000 0.368355 Re\n0.917758 0.500000 0.631645 Re\n0.422092 0.000000 0.812762 Pb\n0.922092 0.500000 0.187238 Pb\n0.993372 0.000000 0.033974 Br\n0.493372 0.500000 0.966026 Br\n0.046739 0.000000 0.367169 O\n0.546739 0.500000 0.632831 O\n0.529850 0.248035 0.282753 O\n0.029850 0.251965 0.717247 O\n0.029850 0.748035 0.717247 O\n0.529850 0.751965 0.282753 O\n0.528529 0.000000 0.538310 O\n0.028529 0.500000 0.461690 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Re",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb-Re",
"density": 6.57838791046456,
"density_atomic": 0.051611279977787826,
"volume": 271.2585311975452,
"volume_molar": 11.668264694446204,
"formula_full": "Re2 Pb2 Br2 O8",
"formula_reduced": "RePbBrO4",
"formula_anonymous": "ABCD4",
"energy": -102.02957098,
"energy_per_atom": -7.2878264985714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.46557098,
"band_gap": 2.916,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.596000Z",
"spacegroup": 31
}
]
}