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=-decomposes_to&page=12142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12140",
"results": [
{
"id": "mp-561196",
"created_at": "2022-09-04T14:40:27.973402Z",
"structure_string": "Zn14 S14\n1.0\n1.926002 -3.335934 0.000000\n1.926002 3.335934 0.000000\n0.000000 0.000000 44.084819\nZn S\n14 14\ndirect\n0.666667 0.333333 0.071463 Zn\n0.000000 0.000000 0.642877 Zn\n0.333333 0.666667 0.785732 Zn\n0.333333 0.666667 0.571463 Zn\n0.000000 0.000000 0.142877 Zn\n0.000000 0.000000 0.357159 Zn\n0.666667 0.333333 0.928581 Zn\n0.333333 0.666667 0.214307 Zn\n0.666667 0.333333 0.714307 Zn\n0.666667 0.333333 0.285732 Zn\n0.333333 0.666667 0.000012 Zn\n0.666667 0.333333 0.500012 Zn\n0.000000 0.000000 0.857159 Zn\n0.333333 0.666667 0.428581 Zn\n0.333333 0.666667 0.482082 S\n0.333333 0.666667 0.053597 S\n0.666667 0.333333 0.339266 S\n0.000000 0.000000 0.410692 S\n0.666667 0.333333 0.767840 S\n0.000000 0.000000 0.910692 S\n0.000000 0.000000 0.196411 S\n0.666667 0.333333 0.124980 S\n0.333333 0.666667 0.839266 S\n0.666667 0.333333 0.982082 S\n0.666667 0.333333 0.553597 S\n0.333333 0.666667 0.267840 S\n0.000000 0.000000 0.696411 S\n0.333333 0.666667 0.624980 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.000116871818257,
"density_atomic": 0.04942706130222451,
"volume": 566.4912957052503,
"volume_molar": 12.18389400732786,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.29177181,
"energy_per_atom": -3.7604204217857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.24977181,
"band_gap": 2.0271,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.486000Z",
"spacegroup": 186
},
{
"id": "mp-559658",
"created_at": "2022-09-04T14:40:27.976262Z",
"structure_string": "Na24 S24 O36\n1.0\n8.073259 0.000000 0.000000\n0.000000 10.809374 0.000000\n0.000000 0.000000 16.082668\nNa S O\n24 24 36\ndirect\n0.702596 0.985407 0.878667 Na\n0.788650 0.455643 0.863255 Na\n0.944793 0.751938 0.015923 Na\n0.788650 0.955643 0.636745 Na\n0.951635 0.749970 0.454879 Na\n0.584630 0.259084 0.233611 Na\n0.951635 0.249970 0.045121 Na\n0.944793 0.251938 0.484077 Na\n0.288650 0.044357 0.363255 Na\n0.084630 0.740916 0.766389 Na\n0.084630 0.240916 0.733611 Na\n0.881524 0.486538 0.249606 Na\n0.202596 0.514593 0.378667 Na\n0.288650 0.544357 0.136745 Na\n0.202596 0.014593 0.121333 Na\n0.451635 0.750030 0.954879 Na\n0.381524 0.013462 0.749606 Na\n0.381524 0.513462 0.750394 Na\n0.451635 0.250030 0.545121 Na\n0.444793 0.748062 0.515923 Na\n0.702596 0.485407 0.621333 Na\n0.444793 0.248062 0.984077 Na\n0.584630 0.759084 0.266389 Na\n0.881524 0.986538 0.250394 Na\n0.661780 0.221255 0.739145 S\n0.161780 0.278745 0.239145 S\n0.231768 0.984907 0.933559 S\n0.635566 0.126054 0.411205 S\n0.066462 0.994365 0.838724 S\n0.456400 0.274704 0.803127 S\n0.066462 0.494365 0.661276 S\n0.956400 0.225296 0.303127 S\n0.731768 0.515093 0.433559 S\n0.161780 0.778745 0.260855 S\n0.661780 0.721255 0.760855 S\n0.647146 0.440507 0.077467 S\n0.731768 0.015093 0.066441 S\n0.231768 0.484907 0.566441 S\n0.456400 0.774704 0.696873 S\n0.647146 0.940507 0.422533 S\n0.135566 0.873946 0.588795 S\n0.566462 0.005635 0.161276 S\n0.147146 0.059493 0.577467 S\n0.135566 0.373946 0.911205 S\n0.956400 0.725296 0.196873 S\n0.566462 0.505635 0.338724 S\n0.635566 0.626054 0.088795 S\n0.147146 0.559493 0.922533 S\n0.810043 0.774652 0.719428 O\n0.225108 0.600757 0.516493 O\n0.151613 0.235673 0.151764 O\n0.987267 0.114611 0.607041 O\n0.668099 0.082180 0.742553 O\n0.674733 0.405864 0.989300 O\n0.674733 0.905864 0.510700 O\n0.668099 0.582180 0.757447 O\n0.284422 0.609384 0.869764 O\n0.174733 0.094136 0.489300 O\n0.310043 0.725348 0.219428 O\n0.487267 0.385389 0.107041 O\n0.284422 0.109384 0.630236 O\n0.899098 0.533117 0.396260 O\n0.899098 0.033117 0.103740 O\n0.784422 0.390616 0.130236 O\n0.174733 0.594136 0.010700 O\n0.168099 0.417820 0.242553 O\n0.692565 0.122719 0.011680 O\n0.692565 0.622719 0.488320 O\n0.725108 0.399243 0.483507 O\n0.151613 0.735673 0.348236 O\n0.310043 0.225348 0.280572 O\n0.725108 0.899243 0.016493 O\n0.192565 0.377281 0.511680 O\n0.399098 0.466883 0.603740 O\n0.168099 0.917820 0.257447 O\n0.651613 0.764327 0.848236 O\n0.192565 0.877281 0.988320 O\n0.225108 0.100757 0.983507 O\n0.399098 0.966883 0.896260 O\n0.651613 0.264327 0.651764 O\n0.487267 0.885389 0.392959 O\n0.784422 0.890616 0.369764 O\n0.987267 0.614611 0.892959 O\n0.810043 0.274652 0.780572 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Na",
"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 2.244791166934812,
"density_atomic": 0.059851048141703604,
"volume": 1403.4841929772263,
"volume_molar": 10.061880195885548,
"formula_full": "Na24 S24 O36",
"formula_reduced": "Na2S2O3",
"formula_anonymous": "A2B2C3",
"energy": -455.2732544,
"energy_per_atom": -5.419919695238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.5412544,
"band_gap": 3.997100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.379000Z",
"spacegroup": 33
},
{
"id": "mp-850884",
"created_at": "2022-09-04T14:40:27.996842Z",
"structure_string": "Na12 Mn4 As2 C8 O32\n1.0\n0.000000 7.136237 7.136237\n7.136237 0.000000 7.136237\n7.136237 7.136237 0.000000\nNa Mn As C O\n12 4 2 8 32\ndirect\n0.960000 0.960000 0.540000 Na\n0.710000 0.290000 0.290000 Na\n0.960000 0.540000 0.960000 Na\n0.540000 0.960000 0.540000 Na\n0.710000 0.710000 0.290000 Na\n0.290000 0.710000 0.710000 Na\n0.540000 0.540000 0.960000 Na\n0.960000 0.540000 0.540000 Na\n0.290000 0.710000 0.290000 Na\n0.710000 0.290000 0.710000 Na\n0.540000 0.960000 0.960000 Na\n0.290000 0.290000 0.710000 Na\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.750000 0.750000 0.750000 As\n0.500000 0.500000 0.500000 As\n0.341937 0.974190 0.341937 C\n0.341937 0.341937 0.974190 C\n0.974190 0.341937 0.341937 C\n0.341937 0.341937 0.341937 C\n0.908063 0.908063 0.908063 C\n0.275810 0.908063 0.908063 C\n0.908063 0.908063 0.275810 C\n0.908063 0.275810 0.908063 C\n0.931077 0.022494 0.277582 O\n0.768846 0.277582 0.022494 O\n0.227506 0.972418 0.318923 O\n0.318923 0.972418 0.481154 O\n0.680343 0.680343 0.680343 O\n0.972418 0.318923 0.227506 O\n0.972418 0.227506 0.481154 O\n0.680343 0.680343 0.958970 O\n0.958970 0.680343 0.680343 O\n0.481154 0.318923 0.972418 O\n0.227506 0.481154 0.972418 O\n0.680343 0.958970 0.680343 O\n0.481154 0.227506 0.318923 O\n0.972418 0.481154 0.318923 O\n0.227506 0.318923 0.481154 O\n0.931077 0.768846 0.022494 O\n0.318923 0.481154 0.227506 O\n0.022494 0.931077 0.768846 O\n0.277582 0.768846 0.931077 O\n0.768846 0.022494 0.931077 O\n0.569657 0.291030 0.569657 O\n0.022494 0.768846 0.277582 O\n0.768846 0.931077 0.277582 O\n0.291030 0.569657 0.569657 O\n0.569657 0.569657 0.291030 O\n0.277582 0.022494 0.768846 O\n0.277582 0.931077 0.022494 O\n0.569657 0.569657 0.569657 O\n0.931077 0.277582 0.768846 O\n0.022494 0.277582 0.931077 O\n0.481154 0.972418 0.227506 O\n0.318923 0.227506 0.972418 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Mn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Mn-Na-O",
"density": 2.8638427081160427,
"density_atomic": 0.07979766865183938,
"volume": 726.8382771062707,
"volume_molar": 7.546762783603186,
"formula_full": "Na12 Mn4 As2 C8 O32",
"formula_reduced": "Na6Mn2As(CO4)4",
"formula_anonymous": "AB2C4D6E16",
"energy": -409.50536066,
"energy_per_atom": -7.0604372527586206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.84936066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.58759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.140000Z",
"spacegroup": 203
},
{
"id": "mp-976344",
"created_at": "2022-09-04T14:40:58.385391Z",
"structure_string": "Nd2 Zn1 Ga1\n1.0\n0.000000 3.698924 3.698924\n3.698924 0.000000 3.698924\n3.698924 3.698924 0.000000\nNd Zn Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Zn",
"Ga"
],
"chemical_system": "Ga-Nd-Zn",
"density": 6.9496867934269275,
"density_atomic": 0.03951880204939677,
"volume": 101.21764306013566,
"volume_molar": 15.238672347589352,
"formula_full": "Nd2 Zn1 Ga1",
"formula_reduced": "Nd2ZnGa",
"formula_anonymous": "ABC2",
"energy": -15.60816309,
"energy_per_atom": -3.9020407725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.60816309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.364000Z",
"spacegroup": 225
},
{
"id": "mp-753732",
"created_at": "2022-09-04T14:40:27.999553Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n0.074044 -5.452973 -4.949281\n-0.066275 5.346127 -5.070654\n6.324425 0.030617 -4.989511\nLi Co Si O\n8 4 4 16\ndirect\n0.332848 0.161032 0.000918 Li\n0.832842 0.661043 0.000921 Li\n0.657206 0.838054 0.500735 Li\n0.157200 0.338060 0.500736 Li\n0.447745 0.796330 0.252394 Li\n0.947734 0.296329 0.252399 Li\n0.291436 0.952309 0.752432 Li\n0.791444 0.452319 0.752425 Li\n0.076112 0.910765 0.507480 Co\n0.906036 0.080510 0.007242 Co\n0.576105 0.410755 0.507485 Co\n0.406031 0.580505 0.007242 Co\n0.529528 0.207109 0.252587 Si\n0.029504 0.707106 0.252591 Si\n0.202448 0.533786 0.752843 Si\n0.702442 0.033784 0.752846 Si\n0.119839 0.940098 0.036494 O\n0.619857 0.440113 0.036525 O\n0.435675 0.624400 0.536930 O\n0.935674 0.124396 0.536914 O\n0.228078 0.615497 0.251826 O\n0.728093 0.115488 0.251841 O\n0.110715 0.732198 0.752280 O\n0.610730 0.232202 0.752266 O\n0.360343 0.045209 0.253461 O\n0.860329 0.545225 0.253453 O\n0.040593 0.364935 0.753381 O\n0.540604 0.864932 0.753369 O\n0.903005 0.723837 0.469010 O\n0.403005 0.223852 0.468997 O\n0.219008 0.406874 0.969390 O\n0.718972 0.906899 0.969408 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.201994317682924,
"density_atomic": 0.09355032082276155,
"volume": 342.0618948023334,
"volume_molar": 6.437327747287389,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -225.03029204,
"energy_per_atom": -7.03219662625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.48629204,
"band_gap": 2.6410000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.693000Z",
"spacegroup": 7
},
{
"id": "mp-1027684",
"created_at": "2022-09-04T14:40:28.014215Z",
"structure_string": "Mg14 Ti1 Co1\n1.0\n6.250845 -0.000000 0.000000\n-3.125423 5.413390 -0.000000\n0.000000 0.000000 10.018772\nMg Ti Co\n14 1 1\ndirect\n0.164179 0.832089 0.125000 Mg\n0.173084 0.836542 0.625000 Mg\n0.667911 0.335821 0.125000 Mg\n0.663458 0.326916 0.625000 Mg\n0.667911 0.832089 0.125000 Mg\n0.663458 0.836542 0.625000 Mg\n0.324836 0.175164 0.365655 Mg\n0.324836 0.175164 0.884345 Mg\n0.324836 0.649673 0.365655 Mg\n0.324836 0.649673 0.884345 Mg\n0.850327 0.175164 0.365655 Mg\n0.850327 0.175164 0.884345 Mg\n0.833333 0.666667 0.380806 Mg\n0.833333 0.666667 0.869194 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Co"
],
"chemical_system": "Co-Mg-Ti",
"density": 2.189789027668899,
"density_atomic": 0.047195157848115066,
"volume": 339.01782999628267,
"volume_molar": 12.760081827421029,
"formula_full": "Mg14 Ti1 Co1",
"formula_reduced": "Mg14TiCo",
"formula_anonymous": "ABC14",
"energy": -35.4577395,
"energy_per_atom": -2.21610871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.4577395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9060409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.132000Z",
"spacegroup": 187
},
{
"id": "mp-1042153",
"created_at": "2022-09-04T14:40:28.017704Z",
"structure_string": "Ba1 Y1 Cu1 Ag1 O5\n1.0\n3.982349 0.000000 0.000000\n0.000000 3.982349 0.000000\n0.000000 0.000000 8.012438\nBa Y Cu Ag O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.998636 Ba\n0.500000 0.500000 0.456580 Y\n0.000000 0.000000 0.238210 Cu\n0.000000 0.000000 0.695839 Ag\n0.500000 0.000000 0.626540 O\n0.000000 0.500000 0.626540 O\n0.500000 0.000000 0.279654 O\n0.000000 0.500000 0.279654 O\n0.000000 0.000000 0.986300 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Cu",
"Ag",
"O"
],
"chemical_system": "Ag-Ba-Cu-O-Y",
"density": 6.241804365228147,
"density_atomic": 0.07082705635524755,
"volume": 127.07008399245993,
"volume_molar": 8.502599246529071,
"formula_full": "Ba1 Y1 Cu1 Ag1 O5",
"formula_reduced": "BaYCuAgO5",
"formula_anonymous": "ABCDE5",
"energy": -58.54970453,
"energy_per_atom": -6.505522725555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.11470453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2094611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.220000Z",
"spacegroup": 99
},
{
"id": "mp-1247389",
"created_at": "2022-09-04T14:40:28.018142Z",
"structure_string": "Li4 Pb4 N4\n1.0\n11.367311 0.000000 0.000000\n0.000000 3.363380 0.000000\n0.000000 0.000000 5.570688\nLi Pb N\n4 4 4\ndirect\n0.569937 0.250000 0.968537 Li\n0.069937 0.250000 0.531463 Li\n0.430063 0.750000 0.031463 Li\n0.930063 0.750000 0.468537 Li\n0.630569 0.250000 0.500065 Pb\n0.130569 0.250000 0.999935 Pb\n0.369431 0.750000 0.499935 Pb\n0.869431 0.750000 0.000065 Pb\n0.956365 0.250000 0.243889 N\n0.456365 0.250000 0.256111 N\n0.043635 0.750000 0.756111 N\n0.543635 0.750000 0.743889 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Pb",
"N"
],
"chemical_system": "Li-N-Pb",
"density": 7.115127204973764,
"density_atomic": 0.05634283961898127,
"volume": 212.98181066396475,
"volume_molar": 10.688387026150542,
"formula_full": "Li4 Pb4 N4",
"formula_reduced": "LiPbN",
"formula_anonymous": "ABC",
"energy": -56.35246513999999,
"energy_per_atom": -4.696038761666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.90846514,
"band_gap": 0.5503000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.295000Z",
"spacegroup": 62
},
{
"id": "mp-1191117",
"created_at": "2022-09-04T14:40:28.019889Z",
"structure_string": "Gd6 Sb2 O14\n1.0\n3.779527 -5.360305 0.000000\n3.779527 5.360305 0.000000\n0.000000 0.000000 7.612376\nGd Sb O\n6 2 14\ndirect\n0.500000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.531531 0.999025 0.750000 Gd\n0.999025 0.531531 0.250000 Gd\n0.468469 0.000975 0.250000 Gd\n0.000975 0.468469 0.750000 Gd\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.680872 0.928999 0.470863 O\n0.928999 0.680872 0.529137 O\n0.680872 0.928999 0.029137 O\n0.928999 0.680872 0.970863 O\n0.319128 0.071001 0.529137 O\n0.071001 0.319128 0.470863 O\n0.319128 0.071001 0.970863 O\n0.071001 0.319128 0.029137 O\n0.933109 0.066891 0.750000 O\n0.066891 0.933109 0.250000 O\n0.372231 0.627769 0.750000 O\n0.627769 0.372231 0.250000 O\n0.638268 0.361732 0.750000 O\n0.361732 0.638268 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Sb",
"O"
],
"chemical_system": "Gd-O-Sb",
"density": 7.596306870288531,
"density_atomic": 0.07132561088700559,
"volume": 308.4446067325314,
"volume_molar": 8.443167447300672,
"formula_full": "Gd6 Sb2 O14",
"formula_reduced": "Gd3SbO7",
"formula_anonymous": "AB3C7",
"energy": -235.96445925,
"energy_per_atom": -10.725657238636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.34645925,
"band_gap": 2.4705,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0003032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.060000Z",
"spacegroup": 63
},
{
"id": "mp-1097528",
"created_at": "2022-09-04T14:40:28.034583Z",
"structure_string": "Be2 Cd1 Pt1\n1.0\n-4.461761 5.079083 7.169696\n4.461761 -5.079083 7.169696\n4.461761 5.079083 -7.169696\nBe Cd Pt\n2 1 1\ndirect\n0.000000 0.269552 0.269552 Be\n0.000000 0.730448 0.730448 Be\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Cd",
"Pt"
],
"chemical_system": "Be-Cd-Pt",
"density": 0.8317131725565189,
"density_atomic": 0.006154710721064722,
"volume": 649.9086929154695,
"volume_molar": 97.8460407471143,
"formula_full": "Be2 Cd1 Pt1",
"formula_reduced": "Be2CdPt",
"formula_anonymous": "ABC2",
"energy": -8.0032082,
"energy_per_atom": -2.00080205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.0032082,
"band_gap": 1.0532,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.371000Z",
"spacegroup": 71
},
{
"id": "mp-1201574",
"created_at": "2022-09-04T14:40:28.041590Z",
"structure_string": "In4 Hg12 P6 Cl18\n1.0\n10.941627 0.000000 0.000000\n0.000000 10.541113 0.000000\n0.000000 4.900271 9.931462\nIn Hg P Cl\n4 12 6 18\ndirect\n0.874771 0.359769 0.910216 In\n0.374771 0.640231 0.089784 In\n0.745324 0.692233 0.670191 In\n0.245324 0.307767 0.329809 In\n0.482350 0.171396 0.008149 Hg\n0.982350 0.828604 0.991851 Hg\n0.559735 0.279119 0.624338 Hg\n0.059735 0.720881 0.375662 Hg\n0.311025 0.511645 0.673626 Hg\n0.811025 0.488355 0.326374 Hg\n0.724857 0.869483 0.223934 Hg\n0.224857 0.130517 0.776066 Hg\n0.639948 0.145527 0.351706 Hg\n0.139948 0.854473 0.648294 Hg\n0.385223 0.880386 0.370588 Hg\n0.885223 0.119614 0.629412 Hg\n0.556869 0.017848 0.233479 P\n0.056869 0.982152 0.766521 P\n0.721909 0.262388 0.480668 P\n0.221909 0.737612 0.519332 P\n0.399274 0.274817 0.780062 P\n0.899274 0.725183 0.219938 P\n0.787046 0.135751 0.914685 Cl\n0.287046 0.864249 0.085315 Cl\n0.872039 0.879825 0.484797 Cl\n0.372039 0.120175 0.515203 Cl\n0.653276 0.468091 0.869987 Cl\n0.153276 0.531909 0.130013 Cl\n0.920609 0.634890 0.848281 Cl\n0.420609 0.365110 0.151719 Cl\n0.872777 0.487344 0.641045 Cl\n0.372777 0.512656 0.358955 Cl\n0.594660 0.654422 0.518117 Cl\n0.094660 0.345578 0.481883 Cl\n0.652106 0.878988 0.712797 Cl\n0.152106 0.121012 0.287203 Cl\n0.853681 0.301365 0.151798 Cl\n0.353681 0.698635 0.848202 Cl\n0.093690 0.308812 0.903184 Cl\n0.593690 0.691188 0.096816 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"In",
"Hg",
"P",
"Cl"
],
"chemical_system": "Cl-Hg-In-P",
"density": 5.349767734074973,
"density_atomic": 0.034920337426639456,
"volume": 1145.4643038324555,
"volume_molar": 17.245368183086136,
"formula_full": "In4 Hg12 P6 Cl18",
"formula_reduced": "In2Hg6(PCl3)3",
"formula_anonymous": "A2B3C6D9",
"energy": -116.62557685,
"energy_per_atom": -2.91563942125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.57357685,
"band_gap": 2.2186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006329,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.143000Z",
"spacegroup": 4
},
{
"id": "mp-759611",
"created_at": "2022-09-04T14:40:28.045150Z",
"structure_string": "Ba4 Li4 Ca4 V4 P8 O36\n1.0\n7.221444 0.000000 0.000000\n0.000000 7.441985 0.000000\n0.000000 2.881599 14.595580\nBa Li Ca V P O\n4 4 4 4 8 36\ndirect\n0.730950 0.627664 0.422664 Ba\n0.769050 0.627664 0.922664 Ba\n0.230950 0.372336 0.077336 Ba\n0.269050 0.372336 0.577336 Ba\n0.214474 0.903120 0.296718 Li\n0.285526 0.903120 0.796718 Li\n0.714474 0.096880 0.203282 Li\n0.785526 0.096880 0.703282 Li\n0.974997 0.808977 0.157286 Ca\n0.525003 0.808977 0.657286 Ca\n0.474997 0.191023 0.342714 Ca\n0.025003 0.191023 0.842714 Ca\n0.479427 0.838355 0.158983 V\n0.020573 0.838355 0.658983 V\n0.979427 0.161645 0.341017 V\n0.520573 0.161645 0.841017 V\n0.268713 0.875895 0.002856 P\n0.231287 0.875895 0.502856 P\n0.224192 0.534030 0.301120 P\n0.724192 0.465970 0.198880 P\n0.275808 0.534030 0.801120 P\n0.775808 0.465970 0.698880 P\n0.768713 0.124105 0.497144 P\n0.731287 0.124105 0.997144 P\n0.475992 0.974459 0.252095 O\n0.265365 0.991304 0.081385 O\n0.708469 0.993867 0.092563 O\n0.024008 0.974459 0.752095 O\n0.234635 0.991304 0.581385 O\n0.791531 0.993867 0.592563 O\n0.083789 0.772969 0.006149 O\n0.058442 0.637718 0.330088 O\n0.437780 0.745279 0.027679 O\n0.679259 0.660291 0.220100 O\n0.277918 0.653104 0.205058 O\n0.382998 0.502238 0.371334 O\n0.416211 0.772969 0.506149 O\n0.441558 0.637718 0.830088 O\n0.062220 0.745279 0.527679 O\n0.820741 0.660291 0.720100 O\n0.882998 0.497762 0.128666 O\n0.222082 0.653104 0.705058 O\n0.777918 0.346896 0.294942 O\n0.117002 0.502238 0.871334 O\n0.179259 0.339709 0.279900 O\n0.937780 0.254721 0.472321 O\n0.558442 0.362282 0.169912 O\n0.583789 0.227031 0.493851 O\n0.617002 0.497762 0.628666 O\n0.722082 0.346896 0.794942 O\n0.320741 0.339709 0.779900 O\n0.562220 0.254721 0.972321 O\n0.941558 0.362282 0.669912 O\n0.916211 0.227031 0.993851 O\n0.208469 0.006133 0.407437 O\n0.765365 0.008696 0.418615 O\n0.975992 0.025541 0.247905 O\n0.291531 0.006133 0.907437 O\n0.734635 0.008696 0.918615 O\n0.524008 0.025541 0.747905 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Ca",
"V",
"P",
"O"
],
"chemical_system": "Ba-Ca-Li-O-P-V",
"density": 3.7362812125886995,
"density_atomic": 0.07649218286257325,
"volume": 784.3938786241295,
"volume_molar": 7.872883913928104,
"formula_full": "Ba4 Li4 Ca4 V4 P8 O36",
"formula_reduced": "BaLiCaVP2O9",
"formula_anonymous": "ABCDE2F9",
"energy": -460.75759829,
"energy_per_atom": -7.679293304833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.22559829,
"band_gap": 2.0007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.802000Z",
"spacegroup": 14
}
]
}