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=10184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10182",
"results": [
{
"id": "mp-867236",
"created_at": "2022-09-04T14:46:11.266569Z",
"structure_string": "Tb2 Ir1 Pd1\n1.0\n0.000000 3.480707 3.480707\n3.480707 0.000000 3.480707\n3.480707 3.480707 0.000000\nTb Ir Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Ir",
"Pd"
],
"chemical_system": "Ir-Pd-Tb",
"density": 12.1378318831494,
"density_atomic": 0.047427212025026214,
"volume": 84.33976675435392,
"volume_molar": 12.69764867650719,
"formula_full": "Tb2 Ir1 Pd1",
"formula_reduced": "Tb2IrPd",
"formula_anonymous": "ABC2",
"energy": -26.8371921,
"energy_per_atom": -6.709298025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.8371921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0158219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.554000Z",
"spacegroup": 225
},
{
"id": "mp-1218663",
"created_at": "2022-09-04T14:46:11.272980Z",
"structure_string": "Sr8 Mn6 Cu4 Se4 O15\n1.0\n17.739660 2.813589 0.000000\n-17.739660 2.813589 0.000000\n0.000000 0.051764 5.626443\nSr Mn Cu Se O\n8 6 4 4 15\ndirect\n0.414296 0.092575 0.253437 Sr\n0.907425 0.585704 0.746563 Sr\n0.585704 0.907425 0.746563 Sr\n0.092575 0.414296 0.253437 Sr\n0.312620 0.201565 0.257049 Sr\n0.798435 0.687380 0.742951 Sr\n0.687380 0.798435 0.742951 Sr\n0.201565 0.312620 0.257049 Sr\n0.355386 0.135047 0.754787 Mn\n0.864953 0.644614 0.245213 Mn\n0.644614 0.864953 0.245213 Mn\n0.135047 0.355386 0.754787 Mn\n0.744368 0.744368 0.255649 Mn\n0.255632 0.255632 0.744351 Mn\n0.750092 0.249908 0.500000 Cu\n0.250092 0.749908 0.000000 Cu\n0.249908 0.750092 0.500000 Cu\n0.749908 0.250092 0.000000 Cu\n0.457718 0.043097 0.749908 Se\n0.956903 0.542282 0.250092 Se\n0.542282 0.956903 0.250092 Se\n0.043097 0.457718 0.749908 Se\n0.264219 0.158193 0.788877 O\n0.841807 0.735781 0.211123 O\n0.735781 0.841807 0.211123 O\n0.158193 0.264219 0.788877 O\n0.612389 0.387611 0.500000 O\n0.122081 0.877919 0.000000 O\n0.117744 0.882256 0.500000 O\n0.617738 0.382262 0.000000 O\n0.387611 0.612389 0.500000 O\n0.877919 0.122081 0.000000 O\n0.882256 0.117744 0.500000 O\n0.382262 0.617738 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Sr",
"Mn",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-Mn-O-Se-Sr",
"density": 5.441760429719896,
"density_atomic": 0.06587670303052118,
"volume": 561.6553090529989,
"volume_molar": 9.14153332356341,
"formula_full": "Sr8 Mn6 Cu4 Se4 O15",
"formula_reduced": "Sr8Mn6Cu4Se4O15",
"formula_anonymous": "A4B4C6D8E15",
"energy": -253.37738845,
"energy_per_atom": -6.848037525675676,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.17638845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0958169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.801000Z",
"spacegroup": 12
},
{
"id": "mp-973685",
"created_at": "2022-09-04T14:46:11.275574Z",
"structure_string": "Nd2 Ho6\n1.0\n3.631538 -6.290008 0.000000\n3.631538 6.290008 0.000000\n0.000000 0.000000 5.701007\nNd Ho\n2 6\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.165168 0.330336 0.250000 Ho\n0.834832 0.669664 0.750000 Ho\n0.330336 0.165168 0.750000 Ho\n0.834832 0.165168 0.750000 Ho\n0.669664 0.834832 0.250000 Ho\n0.165168 0.834832 0.250000 Ho\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nd",
"Ho"
],
"chemical_system": "Ho-Nd",
"density": 8.148524791815538,
"density_atomic": 0.0307161391485165,
"volume": 260.4493996240532,
"volume_molar": 19.605786817419247,
"formula_full": "Nd2 Ho6",
"formula_reduced": "NdHo3",
"formula_anonymous": "AB3",
"energy": -36.87989632,
"energy_per_atom": -4.60998704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.87989632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0101869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.646000Z",
"spacegroup": 194
},
{
"id": "mp-1187024",
"created_at": "2022-09-04T14:46:11.279637Z",
"structure_string": "Sn3 Bi1\n1.0\n4.892745 0.000000 0.000000\n0.000000 4.892745 0.000000\n0.000000 0.000000 4.892745\nSn Bi\n3 1\ndirect\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"Bi"
],
"chemical_system": "Bi-Sn",
"density": 8.011699507614136,
"density_atomic": 0.034150907276417744,
"volume": 117.12719570300037,
"volume_molar": 17.633911483688383,
"formula_full": "Sn3 Bi1",
"formula_reduced": "Sn3Bi",
"formula_anonymous": "AB3",
"energy": -15.52490174,
"energy_per_atom": -3.881225435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.52490174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.756000Z",
"spacegroup": 221
},
{
"id": "mp-626689",
"created_at": "2022-09-04T14:46:11.283013Z",
"structure_string": "Fe1 H2 O2\n1.0\n1.650860 2.869588 0.000000\n-1.650860 2.869588 0.000000\n0.000000 0.430840 4.628226\nFe H O\n1 2 2\ndirect\n0.968842 0.031158 0.000000 Fe\n0.580509 0.830956 0.573000 H\n0.169044 0.419491 0.427000 H\n0.652737 0.729947 0.775646 O\n0.270053 0.347263 0.224354 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.402825035822164,
"density_atomic": 0.11402383891448763,
"volume": 43.850479405010724,
"volume_molar": 5.2814751874091135,
"formula_full": "Fe1 H2 O2",
"formula_reduced": "Fe(HO)2",
"formula_anonymous": "AB2C2",
"energy": -31.88926438,
"energy_per_atom": -6.377852876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.25926438,
"band_gap": 2.4268,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.823000Z",
"spacegroup": 5
},
{
"id": "mp-1235373",
"created_at": "2022-09-04T14:46:11.286696Z",
"structure_string": "Li1 Bi2 I2 O2\n1.0\n4.223789 0.000000 0.000000\n0.000000 4.549434 0.000000\n0.000000 0.000000 10.088871\nLi Bi I O\n1 2 2 2\ndirect\n0.250000 0.750000 0.223716 Li\n0.750000 0.750000 0.872287 Bi\n0.250000 0.250000 0.067074 Bi\n0.250000 0.250000 0.702246 I\n0.750000 0.750000 0.356939 I\n0.750000 0.250000 0.975087 O\n0.250000 0.750000 0.002652 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"Bi",
"I",
"O"
],
"chemical_system": "Bi-I-Li-O",
"density": 6.087501619397738,
"density_atomic": 0.03610737256880916,
"volume": 193.86622459610507,
"volume_molar": 16.678424187535985,
"formula_full": "Li1 Bi2 I2 O2",
"formula_reduced": "LiBi2(IO)2",
"formula_anonymous": "AB2C2D2",
"energy": -30.066552280000003,
"energy_per_atom": -4.2952217542857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.93455228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.959000Z",
"spacegroup": 25
},
{
"id": "mp-1197133",
"created_at": "2022-09-04T14:46:11.245121Z",
"structure_string": "Li8 Be8 H16 N4 F28\n1.0\n10.273012 0.000000 0.000000\n0.000000 12.499346 0.000000\n0.000000 0.000000 5.071036\nLi Be H N F\n8 8 16 4 28\ndirect\n0.654312 0.998035 0.701546 Li\n0.154312 0.501965 0.798454 Li\n0.345688 0.498035 0.298454 Li\n0.845688 0.001965 0.201546 Li\n0.345688 0.001965 0.298454 Li\n0.845688 0.498035 0.201546 Li\n0.654312 0.501965 0.701546 Li\n0.154312 0.998035 0.798454 Li\n0.400088 0.131792 0.784262 Be\n0.900088 0.368208 0.715738 Be\n0.599912 0.631792 0.215738 Be\n0.099912 0.868208 0.284262 Be\n0.599912 0.868208 0.215738 Be\n0.099912 0.631792 0.284262 Be\n0.400088 0.368208 0.784262 Be\n0.900088 0.131792 0.715738 Be\n0.599162 0.250000 0.438577 H\n0.099162 0.250000 0.061423 H\n0.400838 0.750000 0.561423 H\n0.900838 0.750000 0.938577 H\n0.587786 0.183440 0.152393 H\n0.087786 0.316560 0.347607 H\n0.412214 0.683440 0.847607 H\n0.912214 0.816560 0.652393 H\n0.412214 0.816560 0.847607 H\n0.912214 0.683440 0.652393 H\n0.587786 0.316560 0.152393 H\n0.087786 0.183440 0.347607 H\n0.727143 0.250000 0.230318 H\n0.227143 0.250000 0.269682 H\n0.272857 0.750000 0.769682 H\n0.772857 0.750000 0.730318 H\n0.626877 0.250000 0.243499 N\n0.126877 0.250000 0.256501 N\n0.373123 0.750000 0.756501 N\n0.873123 0.750000 0.743499 N\n0.542654 0.115950 0.695383 F\n0.042654 0.384050 0.804617 F\n0.457346 0.615950 0.304617 F\n0.957346 0.884050 0.195383 F\n0.457346 0.884050 0.304617 F\n0.957346 0.615950 0.195383 F\n0.542654 0.384050 0.695383 F\n0.042654 0.115950 0.804617 F\n0.306942 0.052412 0.638800 F\n0.806942 0.447588 0.861200 F\n0.693058 0.552412 0.361200 F\n0.193058 0.947588 0.138800 F\n0.693058 0.947588 0.361200 F\n0.193058 0.552412 0.138800 F\n0.306942 0.447588 0.638800 F\n0.806942 0.052412 0.861200 F\n0.390187 0.119635 0.087753 F\n0.890187 0.380365 0.412247 F\n0.609813 0.619635 0.912247 F\n0.109813 0.880365 0.587753 F\n0.609813 0.880365 0.912247 F\n0.109813 0.619635 0.587753 F\n0.390187 0.380365 0.087753 F\n0.890187 0.119635 0.412247 F\n0.355256 0.250000 0.703535 F\n0.855256 0.250000 0.796465 F\n0.644744 0.750000 0.296465 F\n0.144744 0.750000 0.203535 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Li",
"Be",
"H",
"N",
"F"
],
"chemical_system": "Be-F-H-Li-N",
"density": 1.866039793083737,
"density_atomic": 0.09828747874645764,
"volume": 651.151100997253,
"volume_molar": 6.127068103491303,
"formula_full": "Li8 Be8 H16 N4 F28",
"formula_reduced": "Li2Be2H4NF7",
"formula_anonymous": "AB2C2D4E7",
"energy": -348.77410513,
"energy_per_atom": -5.44959539265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.39410513,
"band_gap": 6.791,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1874067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.148000Z",
"spacegroup": 62
},
{
"id": "mp-1228681",
"created_at": "2022-09-04T14:46:11.246406Z",
"structure_string": "Ba14 Sr10 Mo8 N32\n1.0\n10.715496 0.000000 0.000000\n0.000000 10.087397 0.000000\n0.000000 0.026900 12.110822\nBa Sr Mo N\n14 10 8 32\ndirect\n0.774088 0.558443 0.382849 Ba\n0.274088 0.441557 0.617151 Ba\n0.225508 0.054533 0.119002 Ba\n0.725508 0.945467 0.880998 Ba\n0.227429 0.944533 0.617038 Ba\n0.727429 0.055467 0.382962 Ba\n0.774183 0.443132 0.883172 Ba\n0.274183 0.556868 0.116828 Ba\n0.971604 0.376139 0.146737 Ba\n0.471604 0.623861 0.853263 Ba\n0.971377 0.623104 0.646026 Ba\n0.471377 0.376896 0.353974 Ba\n0.028484 0.122398 0.854514 Ba\n0.528484 0.877602 0.145486 Ba\n0.123971 0.217193 0.396075 Sr\n0.623971 0.782807 0.603925 Sr\n0.876840 0.718990 0.104564 Sr\n0.376840 0.281010 0.895436 Sr\n0.876062 0.281923 0.603242 Sr\n0.376062 0.718077 0.396758 Sr\n0.123753 0.782415 0.895914 Sr\n0.623753 0.217585 0.104086 Sr\n0.034652 0.871505 0.362406 Sr\n0.534652 0.128495 0.637594 Sr\n0.096233 0.551195 0.384505 Mo\n0.596233 0.448805 0.615495 Mo\n0.903584 0.045571 0.116982 Mo\n0.403584 0.954429 0.883018 Mo\n0.902182 0.952709 0.612322 Mo\n0.402182 0.047291 0.387678 Mo\n0.096830 0.452662 0.884675 Mo\n0.596830 0.547338 0.115325 Mo\n0.224319 0.450976 0.318735 N\n0.724319 0.549024 0.681265 N\n0.773661 0.947291 0.181253 N\n0.273661 0.052709 0.818747 N\n0.769610 0.050676 0.675532 N\n0.269610 0.949324 0.324468 N\n0.225542 0.551879 0.818469 N\n0.725542 0.448121 0.181531 N\n0.159378 0.680852 0.482064 N\n0.659378 0.319148 0.517936 N\n0.840865 0.177079 0.019784 N\n0.340865 0.822921 0.980216 N\n0.842208 0.822108 0.514181 N\n0.342208 0.177892 0.485819 N\n0.159791 0.322641 0.982315 N\n0.659791 0.677359 0.017685 N\n0.993492 0.432194 0.464622 N\n0.493492 0.567806 0.535378 N\n0.005735 0.929605 0.034128 N\n0.505735 0.070395 0.965872 N\n0.006188 0.068459 0.530751 N\n0.506188 0.931541 0.469249 N\n0.994304 0.569949 0.965863 N\n0.494304 0.430051 0.034137 N\n0.995685 0.636962 0.278659 N\n0.495685 0.363038 0.721341 N\n0.005025 0.123345 0.226220 N\n0.505025 0.876655 0.773780 N\n0.002407 0.873694 0.721975 N\n0.502407 0.126306 0.278025 N\n0.995010 0.372447 0.776844 N\n0.495010 0.627553 0.223156 N\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Mo",
"N"
],
"chemical_system": "Ba-Mo-N-Sr",
"density": 5.092334088212652,
"density_atomic": 0.048889428563047406,
"volume": 1309.0764584713058,
"volume_molar": 12.31787921643203,
"formula_full": "Ba14 Sr10 Mo8 N32",
"formula_reduced": "Ba7Sr5(MoN4)4",
"formula_anonymous": "A4B5C7D16",
"energy": -466.14382104,
"energy_per_atom": -7.28349720375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.59182104,
"band_gap": 2.0781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.615000Z",
"spacegroup": 4
},
{
"id": "mp-1078253",
"created_at": "2022-09-04T14:46:11.261587Z",
"structure_string": "Mn2 B8\n1.0\n2.948182 0.000000 0.000000\n0.000000 4.614878 0.000000\n0.000000 0.000000 5.365821\nMn B\n2 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.334876 0.868757 B\n0.500000 0.165124 0.368757 B\n0.000000 0.665124 0.131243 B\n0.500000 0.834876 0.631243 B\n0.000000 0.264412 0.183508 B\n0.500000 0.235588 0.683508 B\n0.000000 0.735588 0.816492 B\n0.500000 0.764412 0.316492 B\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Mn",
"B"
],
"chemical_system": "B-Mn",
"density": 4.466429376007141,
"density_atomic": 0.13697752173632746,
"volume": 73.00467896659227,
"volume_molar": 4.396444528754299,
"formula_full": "Mn2 B8",
"formula_reduced": "MnB4",
"formula_anonymous": "AB4",
"energy": -74.57861693,
"energy_per_atom": -7.457861693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.57861693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1611993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.232000Z",
"spacegroup": 58
},
{
"id": "mp-767525",
"created_at": "2022-09-04T14:46:11.354539Z",
"structure_string": "Li6 Sb1 S2\n1.0\n-2.021750 2.021750 9.705654\n2.021750 -2.021750 9.705654\n2.021750 2.021750 -9.705654\nLi Sb S\n6 1 2\ndirect\n0.602283 0.102283 0.500000 Li\n0.102283 0.602283 0.500000 Li\n0.397717 0.897717 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.897717 0.397717 0.500000 Li\n0.500000 0.500000 0.000000 Sb\n0.175852 0.175852 0.000000 S\n0.824148 0.824148 0.000000 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.381000664992235,
"density_atomic": 0.056715636397197795,
"volume": 158.6863971157815,
"volume_molar": 10.618131334761046,
"formula_full": "Li6 Sb1 S2",
"formula_reduced": "Li6SbS2",
"formula_anonymous": "AB2C6",
"energy": -34.21407586,
"energy_per_atom": -3.8015639844444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.01607586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.747000Z",
"spacegroup": 139
},
{
"id": "mp-1175276",
"created_at": "2022-09-04T14:46:11.361808Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.978515 0.062941 0.130427\n-0.370663 5.018404 -0.658543\n0.308518 -0.119965 14.756685\nLi Mn Co O\n7 4 1 12\ndirect\n0.918439 0.405988 0.179518 Li\n0.260722 0.744132 0.491015 Li\n0.584668 0.083386 0.830868 Li\n0.401546 0.926127 0.176256 Li\n0.749185 0.257569 0.488965 Li\n0.086557 0.580724 0.832812 Li\n0.333246 0.332878 0.333803 Li\n0.995923 0.000682 0.000566 Mn\n0.833145 0.833474 0.333961 Mn\n0.669004 0.665614 0.665175 Mn\n0.496383 0.501084 0.000513 Mn\n0.171792 0.166611 0.665551 Co\n0.426748 0.216396 0.077398 O\n0.783566 0.564722 0.413116 O\n0.111397 0.878687 0.742301 O\n0.938946 0.709828 0.074772 O\n0.322894 0.016268 0.405495 O\n0.598245 0.376628 0.742538 O\n0.343767 0.650144 0.261978 O\n0.734135 0.963264 0.593475 O\n0.063106 0.285862 0.922053 O\n0.881218 0.102135 0.254943 O\n0.220907 0.454456 0.591893 O\n0.574460 0.783340 0.921035 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.910938049574883,
"density_atomic": 0.1088563789612224,
"volume": 220.47398810270414,
"volume_molar": 5.532189126137707,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -164.72535577,
"energy_per_atom": -6.863556490416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.17135577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.998654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.879000Z",
"spacegroup": 1
},
{
"id": "mp-16772",
"created_at": "2022-09-04T14:46:11.387165Z",
"structure_string": "La2 Cu2 W4 O16\n1.0\n7.336379 0.000000 0.000000\n-0.201636 7.551014 0.000000\n-3.335958 -3.298081 6.148518\nLa Cu W O\n2 2 4 16\ndirect\n0.184683 0.284766 0.462266 La\n0.815317 0.715234 0.537734 La\n0.778041 0.323622 0.044088 Cu\n0.221959 0.676378 0.955912 Cu\n0.727986 0.703544 0.962237 W\n0.354847 0.899679 0.713475 W\n0.272014 0.296456 0.037763 W\n0.645153 0.100321 0.286525 W\n0.536666 0.469368 0.732850 O\n0.463334 0.530632 0.267150 O\n0.052190 0.309400 0.094862 O\n0.947810 0.690600 0.905138 O\n0.201626 0.367733 0.819825 O\n0.798374 0.632267 0.180175 O\n0.823748 0.354332 0.446707 O\n0.176252 0.645668 0.553293 O\n0.613475 0.831668 0.745240 O\n0.386525 0.168332 0.254760 O\n0.476135 0.825607 0.003281 O\n0.523865 0.174393 0.996719 O\n0.145887 0.995786 0.803886 O\n0.854113 0.004214 0.196114 O\n0.296946 0.994661 0.523616 O\n0.703054 0.005339 0.476384 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-La-O-W",
"density": 6.807001387981593,
"density_atomic": 0.0704618040610425,
"volume": 340.6100698075841,
"volume_molar": 8.546674102727907,
"formula_full": "La2 Cu2 W4 O16",
"formula_reduced": "LaCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -206.48979452,
"energy_per_atom": -8.603741438333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.74579452,
"band_gap": 1.1917999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013966,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.487000Z",
"spacegroup": 2
}
]
}