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_magnetic&page=23",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=21",
"results": [
{
"id": "mp-755635",
"created_at": "2022-09-04T14:45:58.349046Z",
"structure_string": "Ho4 Pt4 O14\n1.0\n0.000000 5.131026 5.131026\n5.131026 0.000000 5.131026\n5.131026 5.131026 0.000000\nHo Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Ho\n0.625000 0.625000 0.625000 Ho\n0.625000 0.125000 0.625000 Ho\n0.125000 0.625000 0.625000 Ho\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.033159 0.466841 0.466841 O\n0.783159 0.783159 0.216841 O\n0.783159 0.216841 0.216841 O\n0.466841 0.033159 0.466841 O\n0.750000 0.750000 0.750000 O\n0.033159 0.033159 0.466841 O\n0.033159 0.466841 0.033159 O\n0.783159 0.216841 0.783159 O\n0.216841 0.783159 0.216841 O\n0.216841 0.216841 0.783159 O\n0.500000 0.500000 0.500000 O\n0.466841 0.033159 0.033159 O\n0.466841 0.466841 0.033159 O\n0.216841 0.783159 0.783159 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"Pt",
"O"
],
"chemical_system": "Ho-O-Pt",
"density": 10.227571752097846,
"density_atomic": 0.08142917583041152,
"volume": 270.1734332399274,
"volume_molar": 7.3955565662877545,
"formula_full": "Ho4 Pt4 O14",
"formula_reduced": "Ho2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -166.21396111,
"energy_per_atom": -7.555180050454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.59596111,
"band_gap": 1.5068999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.369000Z",
"spacegroup": 227
},
{
"id": "mp-600076",
"created_at": "2022-09-04T14:45:58.380868Z",
"structure_string": "Si40 O80\n1.0\n8.739251 0.000000 0.000000\n0.000000 8.739251 0.000000\n0.000000 0.000000 27.938549\nSi O\n40 80\ndirect\n0.745668 0.565617 0.820255 Si\n0.434383 0.745668 0.820255 Si\n0.565617 0.254332 0.820255 Si\n0.745668 0.434383 0.179745 Si\n0.254332 0.565617 0.179745 Si\n0.254332 0.434383 0.820255 Si\n0.565617 0.745668 0.179745 Si\n0.434383 0.254332 0.179745 Si\n0.754332 0.934383 0.679745 Si\n0.065617 0.754332 0.679745 Si\n0.934383 0.245668 0.679745 Si\n0.754332 0.065617 0.320255 Si\n0.245668 0.934383 0.320255 Si\n0.245668 0.065617 0.679745 Si\n0.934383 0.754332 0.320255 Si\n0.065617 0.245668 0.320255 Si\n0.567657 0.253387 0.930553 Si\n0.746613 0.567657 0.930553 Si\n0.253387 0.432343 0.930553 Si\n0.567657 0.746613 0.069447 Si\n0.432343 0.253387 0.069447 Si\n0.432343 0.746613 0.930553 Si\n0.253387 0.567657 0.069447 Si\n0.746613 0.432343 0.069447 Si\n0.932343 0.246613 0.569447 Si\n0.753387 0.932343 0.569447 Si\n0.246613 0.067657 0.569447 Si\n0.932343 0.753387 0.430553 Si\n0.067657 0.246613 0.430553 Si\n0.067657 0.753387 0.569447 Si\n0.246613 0.932343 0.430553 Si\n0.753387 0.067657 0.430553 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.000000 0.250000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.885824 0.600891 0.783778 O\n0.399109 0.885824 0.783778 O\n0.600891 0.114176 0.783778 O\n0.885824 0.399109 0.216222 O\n0.114176 0.600891 0.216222 O\n0.114176 0.399109 0.783778 O\n0.600891 0.885824 0.216222 O\n0.399109 0.114176 0.216222 O\n0.614176 0.899109 0.716222 O\n0.100891 0.614176 0.716222 O\n0.899109 0.385824 0.716222 O\n0.614176 0.100891 0.283778 O\n0.385824 0.899109 0.283778 O\n0.385824 0.100891 0.716222 O\n0.899109 0.614176 0.283778 O\n0.100891 0.385824 0.283778 O\n0.686670 0.391640 0.810660 O\n0.608360 0.686670 0.810660 O\n0.391640 0.313330 0.810660 O\n0.686670 0.608360 0.189340 O\n0.313330 0.391640 0.189340 O\n0.313330 0.608360 0.810660 O\n0.391640 0.686670 0.189340 O\n0.608360 0.313330 0.189340 O\n0.813330 0.108360 0.689340 O\n0.891640 0.813330 0.689340 O\n0.108360 0.186670 0.689340 O\n0.813330 0.891640 0.310660 O\n0.186670 0.108360 0.310660 O\n0.186670 0.891640 0.689340 O\n0.108360 0.813330 0.310660 O\n0.891640 0.186670 0.310660 O\n0.804569 0.583978 0.875319 O\n0.416022 0.804569 0.875319 O\n0.583978 0.195431 0.875319 O\n0.804569 0.416022 0.124681 O\n0.195431 0.583978 0.124681 O\n0.195431 0.416022 0.875319 O\n0.583978 0.804569 0.124681 O\n0.416022 0.195431 0.124681 O\n0.695431 0.916022 0.624681 O\n0.083978 0.695431 0.624681 O\n0.916022 0.304569 0.624681 O\n0.695431 0.083978 0.375319 O\n0.304569 0.916022 0.375319 O\n0.304569 0.083978 0.624681 O\n0.916022 0.695431 0.375319 O\n0.083978 0.304569 0.375319 O\n0.110053 0.605795 0.034056 O\n0.394205 0.110053 0.034056 O\n0.605795 0.889947 0.034056 O\n0.110053 0.394205 0.965944 O\n0.889947 0.605795 0.965944 O\n0.889947 0.394205 0.034056 O\n0.605795 0.110053 0.965944 O\n0.394205 0.889947 0.965944 O\n0.389947 0.894205 0.465944 O\n0.105795 0.389947 0.465944 O\n0.894205 0.610053 0.465944 O\n0.389947 0.105795 0.534056 O\n0.610053 0.894205 0.534056 O\n0.610053 0.105795 0.465944 O\n0.894205 0.389947 0.534056 O\n0.105795 0.610053 0.534056 O\n0.687493 0.392879 0.940530 O\n0.607121 0.687493 0.940530 O\n0.392879 0.312507 0.940530 O\n0.687493 0.607121 0.059470 O\n0.312507 0.392879 0.059470 O\n0.312507 0.607121 0.940530 O\n0.392879 0.687493 0.059470 O\n0.607121 0.312507 0.059470 O\n0.812507 0.107121 0.559470 O\n0.892879 0.812507 0.559470 O\n0.107121 0.187493 0.559470 O\n0.812507 0.892879 0.440530 O\n0.187493 0.107121 0.440530 O\n0.187493 0.892879 0.559470 O\n0.107121 0.812507 0.440530 O\n0.892879 0.187493 0.440530 O\n",
"nsites": 120,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.8703281989715481,
"density_atomic": 0.0562378842001804,
"volume": 2133.7929352544,
"volume_molar": 10.708334507329639,
"formula_full": "Si40 O80",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1001.53170079,
"energy_per_atom": -8.346097506583332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.57170079,
"band_gap": 5.957999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0189394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.958000Z",
"spacegroup": 126
},
{
"id": "mp-638469",
"created_at": "2022-09-04T14:45:58.569647Z",
"structure_string": "Ba2 C4 S4 O12 F12\n1.0\n2.490132 11.133265 0.000000\n-2.490132 11.133265 0.000000\n0.000000 2.547599 9.472815\nBa C S O F\n2 4 4 12 12\ndirect\n0.033511 0.966489 0.250000 Ba\n0.966489 0.033511 0.750000 Ba\n0.569687 0.771200 0.939534 C\n0.771200 0.569687 0.439534 C\n0.430313 0.228800 0.060466 C\n0.228800 0.430313 0.560466 C\n0.584026 0.590285 0.464750 S\n0.409715 0.415974 0.035250 S\n0.590285 0.584026 0.964750 S\n0.415974 0.409715 0.535250 S\n0.226081 0.597793 0.151047 O\n0.698337 0.193543 0.039390 O\n0.193543 0.698337 0.539390 O\n0.402207 0.773919 0.348953 O\n0.301663 0.806457 0.960610 O\n0.597793 0.226081 0.651047 O\n0.773919 0.402207 0.848953 O\n0.306438 0.554061 0.893886 O\n0.445939 0.693562 0.606114 O\n0.806457 0.301663 0.460610 O\n0.693562 0.445939 0.106114 O\n0.554061 0.306438 0.393886 O\n0.592005 0.820764 0.445070 F\n0.531160 0.086197 0.186927 F\n0.179236 0.407995 0.054930 F\n0.050471 0.600720 0.456990 F\n0.600720 0.050471 0.956990 F\n0.913803 0.468840 0.313073 F\n0.399280 0.949529 0.043010 F\n0.468840 0.913803 0.813073 F\n0.820764 0.592005 0.945070 F\n0.086197 0.531160 0.686927 F\n0.949529 0.399280 0.543010 F\n0.407995 0.179236 0.554930 F\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Ba",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ba-C-F-O-S",
"density": 2.753458906194408,
"density_atomic": 0.06473288302678,
"volume": 525.235373588014,
"volume_molar": 9.303062799641785,
"formula_full": "Ba2 C4 S4 O12 F12",
"formula_reduced": "BaC2S2(OF)6",
"formula_anonymous": "AB2C2D6E6",
"energy": -211.25430831,
"energy_per_atom": -6.213362009117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.46630831,
"band_gap": 6.1173,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.147000Z",
"spacegroup": 15
},
{
"id": "mp-13831",
"created_at": "2022-09-04T14:45:58.328706Z",
"structure_string": "Ba8 Cd8 Ge8 S32\n1.0\n0.000000 10.820119 11.121099\n6.474414 0.000000 11.121099\n6.474414 10.820119 0.000000\nBa Cd Ge S\n8 8 8 32\ndirect\n0.248623 0.748325 0.243426 Ba\n0.759627 0.243426 0.748325 Ba\n0.006574 0.490373 0.001377 Ba\n0.501675 0.001377 0.490373 Ba\n0.259417 0.740583 0.740583 Ba\n0.509417 0.990583 0.990583 Ba\n0.748599 0.251401 0.251401 Ba\n0.998599 0.501401 0.501401 Ba\n0.487459 0.264570 0.734299 Cd\n0.513672 0.734299 0.264570 Cd\n0.515701 0.736328 0.762541 Cd\n0.985430 0.762541 0.736328 Cd\n0.920269 0.828942 0.230647 Cd\n0.020143 0.230647 0.828942 Cd\n0.019353 0.229857 0.329731 Cd\n0.421058 0.329731 0.229857 Cd\n0.349501 0.400443 0.515011 Ge\n0.735045 0.515011 0.400443 Ge\n0.734989 0.514955 0.900499 Ge\n0.849557 0.900499 0.514955 Ge\n0.237348 0.013228 0.983080 Ge\n0.766344 0.983080 0.013228 Ge\n0.266920 0.483656 0.012652 Ge\n0.236772 0.012652 0.483656 Ge\n0.942867 0.967159 0.320404 S\n0.769569 0.320404 0.967159 S\n0.929596 0.480431 0.307133 S\n0.282841 0.307133 0.480431 S\n0.427724 0.983652 0.802417 S\n0.786207 0.802417 0.983652 S\n0.447583 0.463793 0.822276 S\n0.266348 0.822276 0.463793 S\n0.085429 0.665062 0.017063 S\n0.232445 0.017063 0.665062 S\n0.232937 0.017555 0.164571 S\n0.584938 0.164571 0.017555 S\n0.025233 0.724937 0.521920 S\n0.727910 0.521920 0.724937 S\n0.728080 0.522090 0.224767 S\n0.525063 0.224767 0.522090 S\n0.205025 0.542318 0.707730 S\n0.544927 0.707730 0.542318 S\n0.542270 0.705073 0.044975 S\n0.707682 0.044975 0.705073 S\n0.225257 0.522917 0.205842 S\n0.045984 0.205842 0.522917 S\n0.044158 0.204016 0.024743 S\n0.727083 0.024743 0.204016 S\n0.947733 0.961010 0.821845 S\n0.269412 0.821845 0.961010 S\n0.428155 0.980588 0.302267 S\n0.288990 0.302267 0.980588 S\n0.780970 0.807869 0.482900 S\n0.928261 0.482900 0.807869 S\n0.767100 0.321739 0.469030 S\n0.442131 0.469030 0.321739 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"Cd",
"Ge",
"S"
],
"chemical_system": "Ba-Cd-Ge-S",
"density": 3.841994059666839,
"density_atomic": 0.03593997914972826,
"volume": 1558.1533802983136,
"volume_molar": 16.75610532468974,
"formula_full": "Ba8 Cd8 Ge8 S32",
"formula_reduced": "BaCdGeS4",
"formula_anonymous": "ABCD4",
"energy": -263.74168917,
"energy_per_atom": -4.709673020892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.64568917,
"band_gap": 2.6727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.033000Z",
"spacegroup": 43
},
{
"id": "mp-771973",
"created_at": "2022-09-04T14:45:58.331201Z",
"structure_string": "Ba1 La2 Cl8\n1.0\n6.462623 4.417246 0.000000\n-6.462623 4.417246 0.000000\n0.000000 1.239581 5.378779\nBa La Cl\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.319928 0.680072 0.500000 La\n0.680072 0.319928 0.500000 La\n0.941431 0.677417 0.574631 Cl\n0.677417 0.941431 0.574631 Cl\n0.618586 0.618586 0.199666 Cl\n0.752694 0.247306 0.000000 Cl\n0.247306 0.752694 0.000000 Cl\n0.381414 0.381414 0.800334 Cl\n0.322583 0.058569 0.425369 Cl\n0.058569 0.322583 0.425369 Cl\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.7783678313520785,
"density_atomic": 0.03581942259827939,
"volume": 307.09596085248995,
"volume_molar": 16.812500937101312,
"formula_full": "Ba1 La2 Cl8",
"formula_reduced": "BaLa2Cl8",
"formula_anonymous": "AB2C8",
"energy": -58.02563759000001,
"energy_per_atom": -5.275057962727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.11363759,
"band_gap": 3.4599,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.819000Z",
"spacegroup": 12
},
{
"id": "mp-756732",
"created_at": "2022-09-04T14:45:58.333574Z",
"structure_string": "Rb6 Sn8 Au2\n1.0\n6.686929 0.000000 0.000000\n0.000000 7.320485 0.000000\n0.000000 0.000000 14.818046\nRb Sn Au\n6 8 2\ndirect\n0.512816 0.000000 0.000000 Rb\n0.932574 0.000000 0.196097 Rb\n0.932574 0.000000 0.803903 Rb\n0.067426 0.500000 0.696097 Rb\n0.067426 0.500000 0.303903 Rb\n0.487184 0.500000 0.500000 Rb\n0.935899 0.788701 0.500000 Sn\n0.629690 0.000000 0.394354 Sn\n0.629690 0.000000 0.605646 Sn\n0.935899 0.211299 0.500000 Sn\n0.064101 0.288701 0.000000 Sn\n0.370310 0.500000 0.894354 Sn\n0.370310 0.500000 0.105646 Sn\n0.064101 0.711299 0.000000 Sn\n0.284156 0.000000 0.500000 Au\n0.715844 0.500000 0.000000 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Au"
],
"chemical_system": "Au-Rb-Sn",
"density": 4.249793381721719,
"density_atomic": 0.02205781433876321,
"volume": 725.3665188342104,
"volume_molar": 27.301620493817538,
"formula_full": "Rb6 Sn8 Au2",
"formula_reduced": "Rb3Sn4Au",
"formula_anonymous": "AB3C4",
"energy": -48.06030222,
"energy_per_atom": -3.00376888875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.06030222,
"band_gap": 0.5680999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.212000Z",
"spacegroup": 59
},
{
"id": "mp-862920",
"created_at": "2022-09-04T14:45:58.341406Z",
"structure_string": "Pm1 In3\n1.0\n4.705437 0.000000 0.000000\n0.000000 4.705437 0.000000\n0.000000 0.000000 4.705437\nPm In\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pm",
"In"
],
"chemical_system": "In-Pm",
"density": 7.80119421733371,
"density_atomic": 0.03839371192317716,
"volume": 104.18372696038587,
"volume_molar": 15.685226716421266,
"formula_full": "Pm1 In3",
"formula_reduced": "PmIn3",
"formula_anonymous": "AB3",
"energy": -14.84412726,
"energy_per_atom": -3.711031815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.84412726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.391000Z",
"spacegroup": 221
},
{
"id": "mp-1246937",
"created_at": "2022-09-04T14:45:58.347406Z",
"structure_string": "Li24 Ti8 N16\n1.0\n8.445883 0.000000 0.000000\n5.630588 7.962854 0.000000\n-5.630588 3.981428 6.896034\nLi Ti N\n24 8 16\ndirect\n0.219122 0.046349 0.993840 Li\n0.780878 0.765470 0.506160 Li\n0.780878 0.453651 0.774719 Li\n0.219122 0.734530 0.725281 Li\n0.231440 0.774719 0.271630 Li\n0.768560 0.725281 0.040190 Li\n0.231440 0.993840 0.459810 Li\n0.768560 0.506160 0.228370 Li\n0.688180 0.040190 0.734530 Li\n0.688180 0.271630 0.453651 Li\n0.311820 0.228370 0.765470 Li\n0.311820 0.459810 0.046349 Li\n0.780878 0.953651 0.006160 Li\n0.219122 0.234530 0.493840 Li\n0.219122 0.546349 0.225281 Li\n0.780878 0.265470 0.274719 Li\n0.768560 0.225281 0.728370 Li\n0.231440 0.274719 0.959810 Li\n0.768560 0.006160 0.540190 Li\n0.231440 0.493840 0.771630 Li\n0.311820 0.959810 0.265470 Li\n0.311820 0.728370 0.546349 Li\n0.688180 0.771630 0.234530 Li\n0.688180 0.540190 0.953651 Li\n0.234875 0.000000 0.734875 Ti\n0.765125 0.734875 0.765125 Ti\n0.765125 0.500000 0.500000 Ti\n0.234875 0.765125 0.000000 Ti\n0.765125 0.000000 0.265125 Ti\n0.234875 0.265125 0.234875 Ti\n0.234875 0.500000 0.500000 Ti\n0.765125 0.234875 0.000000 Ti\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.976194 0.750000 N\n0.500000 0.523806 0.250000 N\n0.000000 0.250000 0.726194 N\n0.000000 0.750000 0.773806 N\n0.547611 0.726194 0.523806 N\n0.452389 0.773806 0.976194 N\n0.500000 0.023806 0.250000 N\n0.500000 0.476194 0.750000 N\n0.000000 0.750000 0.273806 N\n0.000000 0.250000 0.226194 N\n0.452389 0.273806 0.476194 N\n0.547611 0.226194 0.023806 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Ti",
"N"
],
"chemical_system": "Li-N-Ti",
"density": 2.7699225142733312,
"density_atomic": 0.10349706389441318,
"volume": 463.78127256797535,
"volume_molar": 5.818658552617238,
"formula_full": "Li24 Ti8 N16",
"formula_reduced": "Li3TiN2",
"formula_anonymous": "AB2C3",
"energy": -288.05952545,
"energy_per_atom": -6.001240113541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.28352545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0771444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.674000Z",
"spacegroup": 206
},
{
"id": "mp-973771",
"created_at": "2022-09-04T14:45:57.690773Z",
"structure_string": "Lu2 Mg1 Hg1\n1.0\n0.000000 3.674910 3.674910\n3.674910 0.000000 3.674910\n3.674910 3.674910 0.000000\nLu Mg Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Lu\n0.250000 0.250000 0.250000 Lu\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"Hg"
],
"chemical_system": "Hg-Lu-Mg",
"density": 9.616513582845112,
"density_atomic": 0.040298592058757174,
"volume": 99.25905089110356,
"volume_molar": 14.943799404255724,
"formula_full": "Lu2 Mg1 Hg1",
"formula_reduced": "Lu2MgHg",
"formula_anonymous": "ABC2",
"energy": -11.89985208,
"energy_per_atom": -2.97496302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.89985208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.557000Z",
"spacegroup": 225
},
{
"id": "mp-1215773",
"created_at": "2022-09-04T14:45:58.354076Z",
"structure_string": "Zn3 In2 O6\n1.0\n14.197788 -1.728342 0.000000\n14.197788 1.728342 0.000000\n13.987391 0.000000 2.986174\nZn In O\n3 2 6\ndirect\n0.262640 0.262640 0.262640 Zn\n0.738436 0.738436 0.738436 Zn\n0.131226 0.131226 0.131226 Zn\n0.000697 0.000697 0.000697 In\n0.863162 0.863162 0.863162 In\n0.915053 0.915053 0.915053 O\n0.083971 0.083971 0.083971 O\n0.194142 0.194142 0.194142 O\n0.810420 0.810420 0.810420 O\n0.308977 0.308977 0.308977 O\n0.691322 0.691322 0.691322 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Zn",
"In",
"O"
],
"chemical_system": "In-O-Zn",
"density": 5.912989826492473,
"density_atomic": 0.07505803817250477,
"volume": 146.55325755675713,
"volume_molar": 8.023312234939318,
"formula_full": "Zn3 In2 O6",
"formula_reduced": "Zn3In2O6",
"formula_anonymous": "A2B3C6",
"energy": -58.906078910000005,
"energy_per_atom": -5.355098082727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.784078910000005,
"band_gap": 0.5347,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.133000Z",
"spacegroup": 160
},
{
"id": "mp-1072114",
"created_at": "2022-09-04T14:45:58.356673Z",
"structure_string": "Ho2 O2 F2\n1.0\n6.422564 -1.901514 0.000000\n6.422564 1.901514 0.000000\n5.859587 0.000000 3.245046\nHo O F\n2 2 2\ndirect\n0.259197 0.259197 0.259197 Ho\n0.740803 0.740803 0.740803 Ho\n0.378380 0.378380 0.378380 O\n0.621620 0.621620 0.621620 O\n0.130203 0.130203 0.130203 F\n0.869797 0.869797 0.869797 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"O",
"F"
],
"chemical_system": "F-Ho-O",
"density": 8.377108899640094,
"density_atomic": 0.07569939861204351,
"volume": 79.26086745747833,
"volume_molar": 7.955335009810629,
"formula_full": "Ho2 O2 F2",
"formula_reduced": "HoOF",
"formula_anonymous": "ABC",
"energy": -48.57045642999999,
"energy_per_atom": -8.095076071666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.27245643,
"band_gap": 5.18,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.132000Z",
"spacegroup": 166
},
{
"id": "mp-10718",
"created_at": "2022-09-04T14:45:59.139251Z",
"structure_string": "Sm3 Sn1 C1\n1.0\n5.736610 0.000000 0.000000\n0.000000 5.736610 0.000000\n0.000000 0.000000 5.736610\nSm Sn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Sn",
"C"
],
"chemical_system": "C-Sm-Sn",
"density": 5.117494210327947,
"density_atomic": 0.026485246995861363,
"volume": 188.78434476300373,
"volume_molar": 22.737717948943548,
"formula_full": "Sm3 Sn1 C1",
"formula_reduced": "Sm3SnC",
"formula_anonymous": "ABC3",
"energy": -20.26388025,
"energy_per_atom": -4.05277605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.26388025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.303000Z",
"spacegroup": 221
}
]
}