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=created_at&page=1770",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=1768",
"results": [
{
"id": "mp-1197963",
"created_at": "2022-09-04T14:40:17.742266Z",
"structure_string": "K6 Sm2 Ga6 B24 S24 I2\n1.0\n6.499631 -11.257691 0.000000\n6.499631 11.257691 0.000000\n0.000000 0.000000 9.378097\nK Sm Ga B S I\n6 2 6 24 24 2\ndirect\n0.000000 0.784338 0.000000 K\n0.215662 0.215662 0.000000 K\n0.784338 0.000000 0.000000 K\n0.000000 0.215662 0.500000 K\n0.784338 0.784338 0.500000 K\n0.215662 0.000000 0.500000 K\n0.333333 0.666667 0.250000 Sm\n0.666667 0.333333 0.750000 Sm\n0.000000 0.461046 0.000000 Ga\n0.538954 0.538954 0.000000 Ga\n0.461046 0.000000 0.000000 Ga\n0.000000 0.538954 0.500000 Ga\n0.461046 0.461046 0.500000 Ga\n0.538954 0.000000 0.500000 Ga\n0.204492 0.536394 0.784178 B\n0.463606 0.668098 0.784178 B\n0.331902 0.795508 0.784178 B\n0.536394 0.204492 0.215822 B\n0.668098 0.463606 0.215822 B\n0.795508 0.331902 0.215822 B\n0.795508 0.463606 0.284178 B\n0.536394 0.331902 0.284178 B\n0.668098 0.204492 0.284178 B\n0.463606 0.795508 0.715822 B\n0.331902 0.536394 0.715822 B\n0.204492 0.668098 0.715822 B\n0.252852 0.663906 0.893170 B\n0.336094 0.588946 0.893170 B\n0.411054 0.747148 0.893170 B\n0.663906 0.252852 0.106830 B\n0.588946 0.336094 0.106830 B\n0.747148 0.411054 0.106830 B\n0.747148 0.336094 0.393170 B\n0.663906 0.411054 0.393170 B\n0.588946 0.252852 0.393170 B\n0.336094 0.747148 0.606830 B\n0.411054 0.663906 0.606830 B\n0.252852 0.588946 0.606830 B\n0.066493 0.394283 0.820022 S\n0.605717 0.672210 0.820022 S\n0.327790 0.933507 0.820022 S\n0.394283 0.066493 0.179978 S\n0.672210 0.605717 0.179978 S\n0.933507 0.327790 0.179978 S\n0.933507 0.605717 0.320022 S\n0.394283 0.327790 0.320022 S\n0.672210 0.066493 0.320022 S\n0.605717 0.933507 0.679978 S\n0.327790 0.394283 0.679978 S\n0.066493 0.672210 0.679978 S\n0.160219 0.652839 0.052409 S\n0.347161 0.507380 0.052409 S\n0.492620 0.839781 0.052409 S\n0.652839 0.160219 0.947591 S\n0.507380 0.347161 0.947591 S\n0.839781 0.492620 0.947591 S\n0.839781 0.347161 0.552409 S\n0.652839 0.492620 0.552409 S\n0.507380 0.160219 0.552409 S\n0.347161 0.839781 0.447591 S\n0.492620 0.652839 0.447591 S\n0.160219 0.507380 0.447591 S\n0.000000 0.000000 0.750000 I\n0.000000 0.000000 0.250000 I\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Sm",
"Ga",
"B",
"S",
"I"
],
"chemical_system": "B-Ga-I-K-S-Sm",
"density": 2.7060232172509875,
"density_atomic": 0.04663341630492578,
"volume": 1372.406421642324,
"volume_molar": 12.913788517278102,
"formula_full": "K6 Sm2 Ga6 B24 S24 I2",
"formula_reduced": "K3SmGa3B12S12I",
"formula_anonymous": "ABC3D3E12F12",
"energy": -361.71937098,
"energy_per_atom": -5.6518651715625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.88937098,
"band_gap": 2.4325,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1357673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.810000Z",
"spacegroup": 182
},
{
"id": "mp-1213376",
"created_at": "2022-09-04T14:40:17.745251Z",
"structure_string": "Cs4 Eu4 P4 O16\n1.0\n5.743825 0.000000 0.000000\n0.000000 7.902134 0.000000\n0.000000 0.000000 10.277997\nCs Eu P O\n4 4 4 16\ndirect\n0.750000 0.135401 0.913050 Cs\n0.250000 0.864599 0.086950 Cs\n0.250000 0.364599 0.413050 Cs\n0.750000 0.635401 0.586950 Cs\n0.750000 0.504949 0.181277 Eu\n0.250000 0.495051 0.818723 Eu\n0.250000 0.995051 0.681277 Eu\n0.750000 0.004949 0.318723 Eu\n0.750000 0.208493 0.582642 P\n0.250000 0.791507 0.417358 P\n0.250000 0.291507 0.082642 P\n0.750000 0.708493 0.917358 P\n0.525320 0.266059 0.656757 O\n0.474680 0.733941 0.343243 O\n0.474680 0.233941 0.156757 O\n0.025320 0.733941 0.343243 O\n0.525320 0.766059 0.843243 O\n0.974680 0.266059 0.656757 O\n0.974680 0.766059 0.843243 O\n0.025320 0.233941 0.156757 O\n0.750000 0.011783 0.570655 O\n0.250000 0.988217 0.429345 O\n0.250000 0.488217 0.070655 O\n0.750000 0.511783 0.929345 O\n0.750000 0.781267 0.059557 O\n0.250000 0.218733 0.940443 O\n0.250000 0.718733 0.559557 O\n0.750000 0.281267 0.440443 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Eu",
"P",
"O"
],
"chemical_system": "Cs-Eu-O-P",
"density": 5.408248525701362,
"density_atomic": 0.060021100667360154,
"volume": 466.5026080607444,
"volume_molar": 10.033372752317547,
"formula_full": "Cs4 Eu4 P4 O16",
"formula_reduced": "CsEuPO4",
"formula_anonymous": "ABCD4",
"energy": -227.19566586,
"energy_per_atom": -8.114130923571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.20366586,
"band_gap": 1.0284000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0032362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.185000Z",
"spacegroup": 62
},
{
"id": "mp-1031414",
"created_at": "2022-09-04T14:40:17.746684Z",
"structure_string": "Mg6 Sn1 Bi1 O8\n1.0\n9.174796 0.000000 0.000000\n0.000000 4.650844 0.000000\n0.000000 0.000000 4.650844\nMg Sn Bi O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.276752 0.000000 0.500000 Mg\n0.723248 0.000000 0.500000 Mg\n0.276752 0.500000 -0.000000 Mg\n0.723248 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Sn\n-0.000000 0.500000 0.500000 Bi\n0.277063 0.000000 0.000000 O\n0.722937 -0.000000 -0.000000 O\n0.276755 0.500000 0.500000 O\n0.723245 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sn",
"density": 5.03310546581876,
"density_atomic": 0.0806231980299376,
"volume": 198.4540478543007,
"volume_molar": 7.469488816064843,
"formula_full": "Mg6 Sn1 Bi1 O8",
"formula_reduced": "Mg6SnBiO8",
"formula_anonymous": "ABC6D8",
"energy": -93.2879456,
"energy_per_atom": -5.8304966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.7919456,
"band_gap": 0.1993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0687905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.328000Z",
"spacegroup": 123
},
{
"id": "mp-1246850",
"created_at": "2022-09-04T14:40:17.747566Z",
"structure_string": "Sn8 C16 N16\n1.0\n8.176754 0.000000 0.000000\n0.000000 7.837801 0.000000\n0.000000 0.000000 14.409505\nSn C N\n8 16 16\ndirect\n0.473159 0.270018 0.380514 Sn\n0.973159 0.229982 0.619486 Sn\n0.526841 0.770018 0.119486 Sn\n0.026841 0.729982 0.880514 Sn\n0.526841 0.729982 0.619486 Sn\n0.026841 0.770018 0.380514 Sn\n0.473159 0.229982 0.880514 Sn\n0.973159 0.270018 0.119486 Sn\n0.706487 0.356978 0.298037 C\n0.206487 0.143022 0.701963 C\n0.293513 0.856978 0.201963 C\n0.793513 0.643022 0.798037 C\n0.293513 0.643022 0.701963 C\n0.793513 0.856978 0.298037 C\n0.706487 0.143022 0.798037 C\n0.206487 0.356978 0.201963 C\n0.412604 0.546443 0.416453 C\n0.912604 0.953557 0.583547 C\n0.587396 0.046443 0.083547 C\n0.087396 0.453557 0.916453 C\n0.587396 0.453557 0.583547 C\n0.087396 0.046443 0.416453 C\n0.412604 0.953557 0.916453 C\n0.912604 0.546443 0.083547 C\n0.824521 0.347401 0.252157 N\n0.324521 0.152599 0.747843 N\n0.175479 0.847401 0.247843 N\n0.675479 0.652599 0.752157 N\n0.175479 0.652599 0.747843 N\n0.675479 0.847401 0.252157 N\n0.824521 0.152599 0.752157 N\n0.324521 0.347401 0.247843 N\n0.365161 0.675637 0.447928 N\n0.865161 0.824363 0.552072 N\n0.634839 0.175637 0.052072 N\n0.134839 0.324363 0.947928 N\n0.634839 0.324363 0.552072 N\n0.134839 0.175637 0.447928 N\n0.365161 0.824363 0.947928 N\n0.865161 0.675637 0.052072 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sn",
"C",
"N"
],
"chemical_system": "C-N-Sn",
"density": 2.4561921775432065,
"density_atomic": 0.043314745256920674,
"volume": 923.4730520228314,
"volume_molar": 13.903211768370731,
"formula_full": "Sn8 C16 N16",
"formula_reduced": "Sn(CN)2",
"formula_anonymous": "AB2C2",
"energy": -298.4891627,
"energy_per_atom": -7.4622290675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.7131627,
"band_gap": 3.0991,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.993000Z",
"spacegroup": 61
},
{
"id": "mp-10314",
"created_at": "2022-09-04T14:40:17.750396Z",
"structure_string": "Yb1 Zn2 As2\n1.0\n2.091806 -3.623115 0.000000\n2.091806 3.623115 0.000000\n0.000000 0.000000 6.964981\nYb Zn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.633612 Zn\n0.333333 0.666667 0.366388 Zn\n0.666667 0.333333 0.254904 As\n0.333333 0.666667 0.745096 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"As"
],
"chemical_system": "As-Yb-Zn",
"density": 7.136176291896344,
"density_atomic": 0.04736052949917908,
"volume": 105.57314398452127,
"volume_molar": 12.715526671010686,
"formula_full": "Yb1 Zn2 As2",
"formula_reduced": "Yb(ZnAs)2",
"formula_anonymous": "AB2C2",
"energy": -16.83348986,
"energy_per_atom": -3.366697972,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.83348986,
"band_gap": 0.4279000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.760000Z",
"spacegroup": 164
},
{
"id": "mp-989517",
"created_at": "2022-09-04T14:40:17.751553Z",
"structure_string": "Cs2 S1 Br1 Cl6\n1.0\n0.000000 5.402155 5.402155\n5.402155 0.000000 5.402155\n5.402155 5.402155 0.000000\nCs S Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n0.216456 0.783544 0.783544 Cl\n0.216456 0.783544 0.216456 Cl\n0.783544 0.216456 0.783544 Cl\n0.783544 0.783544 0.216456 Cl\n0.216456 0.216456 0.783544 Cl\n0.783544 0.216456 0.216456 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"S",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cs-S",
"density": 3.1098277837558013,
"density_atomic": 0.03171530421884659,
"volume": 315.3051892864257,
"volume_molar": 18.988122322412995,
"formula_full": "Cs2 S1 Br1 Cl6",
"formula_reduced": "Cs2SBrCl6",
"formula_anonymous": "ABC2D6",
"energy": -30.68154294,
"energy_per_atom": -3.068154294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.99754294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1178021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.485000Z",
"spacegroup": 225
},
{
"id": "mp-1199257",
"created_at": "2022-09-04T14:40:17.754374Z",
"structure_string": "Rb12 B8 P12 H8 O52\n1.0\n7.969890 0.000000 0.000000\n0.000000 6.806548 0.000000\n-1.406892 0.000000 24.777277\nRb B P H O\n12 8 12 8 52\ndirect\n0.526124 0.797979 0.350698 Rb\n0.473876 0.297979 0.149302 Rb\n0.473876 0.202021 0.649302 Rb\n0.526124 0.702021 0.850698 Rb\n0.758478 0.789908 0.192246 Rb\n0.241522 0.289908 0.307754 Rb\n0.241522 0.210092 0.807754 Rb\n0.758478 0.710092 0.692246 Rb\n0.808581 0.762691 0.015848 Rb\n0.191419 0.262691 0.484152 Rb\n0.191419 0.237309 0.984152 Rb\n0.808581 0.737309 0.515848 Rb\n0.108276 0.613813 0.116843 B\n0.891724 0.113813 0.383157 B\n0.891724 0.386187 0.883157 B\n0.108276 0.886187 0.616843 B\n0.176033 0.958772 0.119033 B\n0.823967 0.458772 0.380967 B\n0.823967 0.041228 0.880967 B\n0.176033 0.541228 0.619033 B\n0.063441 0.751862 0.393161 P\n0.936559 0.251862 0.106839 P\n0.936559 0.248138 0.606839 P\n0.063441 0.748138 0.893161 P\n0.258084 0.749844 0.210039 P\n0.741916 0.249844 0.289961 P\n0.741916 0.250156 0.789961 P\n0.258084 0.750156 0.710039 P\n0.382514 0.731888 0.064690 P\n0.617486 0.231888 0.435310 P\n0.617486 0.268112 0.935310 P\n0.382514 0.768112 0.564690 P\n0.130816 0.763181 0.288641 H\n0.869184 0.263181 0.211359 H\n0.869184 0.236819 0.711359 H\n0.130816 0.736819 0.788641 H\n0.292898 0.757238 0.978891 H\n0.707102 0.257238 0.521109 H\n0.707102 0.242762 0.021109 H\n0.292898 0.742762 0.478891 H\n0.113075 0.806992 0.248500 O\n0.886925 0.306992 0.251500 O\n0.886925 0.193008 0.751500 O\n0.113075 0.693008 0.748500 O\n0.404677 0.726642 0.002263 O\n0.595323 0.226642 0.497737 O\n0.595323 0.273358 0.997737 O\n0.404677 0.773358 0.502263 O\n0.033399 0.981658 0.394525 O\n0.966601 0.481658 0.105475 O\n0.966601 0.018342 0.605475 O\n0.033399 0.518342 0.894525 O\n0.119327 0.163004 0.115605 O\n0.880673 0.663004 0.384395 O\n0.880673 0.836996 0.884395 O\n0.119327 0.336996 0.615605 O\n0.138913 0.688948 0.448247 O\n0.861087 0.188948 0.051753 O\n0.861087 0.311052 0.551753 O\n0.138913 0.811052 0.948247 O\n0.171102 0.702013 0.345994 O\n0.828898 0.202013 0.154006 O\n0.828898 0.297987 0.654006 O\n0.171102 0.797987 0.845994 O\n0.188455 0.575876 0.172780 O\n0.811545 0.075876 0.327220 O\n0.811545 0.424124 0.827220 O\n0.188455 0.924124 0.672780 O\n0.242813 0.574072 0.076792 O\n0.757187 0.074072 0.423208 O\n0.757187 0.425928 0.923208 O\n0.242813 0.925928 0.576792 O\n0.275038 0.935070 0.172968 O\n0.724962 0.435070 0.327032 O\n0.724962 0.064930 0.827032 O\n0.275038 0.564930 0.672968 O\n0.303894 0.939922 0.076324 O\n0.696106 0.439922 0.423676 O\n0.696106 0.060078 0.923676 O\n0.303894 0.560078 0.576324 O\n0.047554 0.812740 0.112273 O\n0.952446 0.312740 0.387727 O\n0.952446 0.187260 0.887727 O\n0.047554 0.687260 0.612273 O\n0.419112 0.691975 0.239958 O\n0.580888 0.191975 0.260042 O\n0.580888 0.308025 0.760042 O\n0.419112 0.808025 0.739958 O\n0.547100 0.692832 0.095416 O\n0.452900 0.192832 0.404584 O\n0.452900 0.307168 0.904584 O\n0.547100 0.807168 0.595416 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Rb",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P-Rb",
"density": 2.8709034866767507,
"density_atomic": 0.06844709368572223,
"volume": 1344.1038186723013,
"volume_molar": 8.798241730541427,
"formula_full": "Rb12 B8 P12 H8 O52",
"formula_reduced": "Rb3B2P3H2O13",
"formula_anonymous": "A2B2C3D3E13",
"energy": -650.6324352700001,
"energy_per_atom": -7.072091687717392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -614.90843527,
"band_gap": 5.2981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1044762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.870000Z",
"spacegroup": 14
},
{
"id": "mp-25587",
"created_at": "2022-09-04T14:40:17.755107Z",
"structure_string": "Li1 Ni1 O2\n1.0\n1.411238 2.642346 0.000000\n-1.411238 2.642346 0.000000\n0.000000 0.351320 5.050323\nLi Ni O\n1 1 2\ndirect\n0.339014 0.339014 0.595541 Li\n0.003512 0.003512 0.028389 Ni\n0.648391 0.648391 0.803465 O\n0.340686 0.340686 0.221804 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.304349459206554,
"density_atomic": 0.1061991139593074,
"volume": 37.665097672403284,
"volume_molar": 5.670612998059024,
"formula_full": "Li1 Ni1 O2",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
"energy": -23.42313996,
"energy_per_atom": -5.85578499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.50813996,
"band_gap": 0.2761,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.128000Z",
"spacegroup": 8
},
{
"id": "mp-1220180",
"created_at": "2022-09-04T14:40:17.755988Z",
"structure_string": "Nd1 Eu1 B12\n1.0\n0.000000 4.147979 4.147979\n4.147979 0.000000 4.147979\n4.147979 4.147979 0.000000\nNd Eu B\n1 1 12\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Eu\n0.399684 0.100316 0.100316 B\n0.899684 0.600316 0.600316 B\n0.399684 0.399684 0.100316 B\n0.899684 0.899684 0.600316 B\n0.100316 0.399684 0.100316 B\n0.600316 0.899684 0.600316 B\n0.100316 0.100316 0.399684 B\n0.600316 0.600316 0.899684 B\n0.399684 0.100316 0.399684 B\n0.899684 0.600316 0.899684 B\n0.100316 0.399684 0.399684 B\n0.600316 0.899684 0.899684 B\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nd",
"Eu",
"B"
],
"chemical_system": "B-Eu-Nd",
"density": 4.955139004447249,
"density_atomic": 0.09808179221540175,
"volume": 142.73801165107162,
"volume_molar": 6.139917128323381,
"formula_full": "Nd1 Eu1 B12",
"formula_reduced": "NdEuB12",
"formula_anonymous": "ABC12",
"energy": -101.98901027,
"energy_per_atom": -7.2849293049999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.98901027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8121099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.390000Z",
"spacegroup": 225
},
{
"id": "mp-580354",
"created_at": "2022-09-04T14:40:17.761590Z",
"structure_string": "Ce6 Ni18\n1.0\n2.468266 -4.275162 0.000000\n2.468266 4.275162 0.000000\n0.000000 0.000000 16.520267\nCe Ni\n6 18\ndirect\n0.333333 0.666667 0.458398 Ce\n0.666667 0.333333 0.958398 Ce\n0.666667 0.333333 0.541602 Ce\n0.333333 0.666667 0.041602 Ce\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.833830 0.166170 0.373288 Ni\n0.166170 0.833830 0.873288 Ni\n0.833830 0.667661 0.126712 Ni\n0.166170 0.332339 0.626712 Ni\n0.000000 0.000000 0.500000 Ni\n0.667661 0.833830 0.873288 Ni\n0.833830 0.667661 0.373288 Ni\n0.166170 0.332339 0.873288 Ni\n0.332339 0.166170 0.126712 Ni\n0.666667 0.333333 0.250000 Ni\n0.833830 0.166170 0.126712 Ni\n0.000000 0.000000 0.750000 Ni\n0.667661 0.833830 0.626712 Ni\n0.332339 0.166170 0.373288 Ni\n0.000000 0.000000 0.000000 Ni\n0.166170 0.833830 0.626712 Ni\n0.333333 0.666667 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ce",
"Ni"
],
"chemical_system": "Ce-Ni",
"density": 9.035774818562734,
"density_atomic": 0.06883663731803583,
"volume": 348.65154567496256,
"volume_molar": 8.748452851025807,
"formula_full": "Ce6 Ni18",
"formula_reduced": "CeNi3",
"formula_anonymous": "AB3",
"energy": -148.96522041,
"energy_per_atom": -6.20688418375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.96522041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5171778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.996000Z",
"spacegroup": 194
},
{
"id": "mp-2873",
"created_at": "2022-09-04T14:40:17.767233Z",
"structure_string": "Ce1 Cr2 B6\n1.0\n-1.536352 3.268325 4.162022\n1.536352 -3.268325 4.162022\n1.536352 3.268325 -4.162022\nCe Cr B\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.654416 0.154416 0.500000 Cr\n0.345584 0.845585 0.500000 Cr\n0.540970 0.303638 0.237332 B\n0.459030 0.696362 0.762668 B\n0.933693 0.696362 0.237332 B\n0.357596 0.500000 0.857595 B\n0.642405 0.500000 0.142405 B\n0.066307 0.303638 0.762668 B\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"Cr",
"B"
],
"chemical_system": "B-Ce-Cr",
"density": 6.137492649249031,
"density_atomic": 0.10766193486062678,
"volume": 83.59500515805243,
"volume_molar": 5.5935654210524195,
"formula_full": "Ce1 Cr2 B6",
"formula_reduced": "Ce(CrB3)2",
"formula_anonymous": "AB2C6",
"energy": -70.87231831,
"energy_per_atom": -7.874702034444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.87231831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.582000Z",
"spacegroup": 71
},
{
"id": "mp-1072024",
"created_at": "2022-09-04T14:40:17.769424Z",
"structure_string": "Tm2 Al2 Ge2\n1.0\n2.029785 -5.174511 0.000000\n2.029785 5.174511 0.000000\n0.000000 0.000000 5.721094\nTm Al Ge\n2 2 2\ndirect\n0.690087 0.309913 0.250000 Tm\n0.309913 0.690087 0.750000 Tm\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.393245 0.606755 0.250000 Ge\n0.606755 0.393245 0.750000 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Tm",
"density": 7.4213875932098174,
"density_atomic": 0.049925545406409484,
"volume": 120.17895750878897,
"volume_molar": 12.062243308466435,
"formula_full": "Tm2 Al2 Ge2",
"formula_reduced": "TmAlGe",
"formula_anonymous": "ABC",
"energy": -29.45784191,
"energy_per_atom": -4.9096403183333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.45784191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.339000Z",
"spacegroup": 63
}
]
}