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=10407",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=10405",
"results": [
{
"id": "mp-697709",
"created_at": "2022-09-04T14:40:18.479625Z",
"structure_string": "V4 Ni2 H16 O20\n1.0\n5.220766 6.605919 0.000000\n-5.220766 6.605919 0.000000\n0.000000 2.751302 6.475554\nV Ni H O\n4 2 16 20\ndirect\n0.860342 0.926568 0.199934 V\n0.073432 0.139658 0.300066 V\n0.139658 0.073432 0.800066 V\n0.926568 0.860342 0.699934 V\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.410840 0.365704 0.337697 H\n0.634296 0.589160 0.162303 H\n0.589160 0.634296 0.662303 H\n0.365704 0.410840 0.837697 H\n0.734815 0.663859 0.344640 H\n0.336141 0.265185 0.155360 H\n0.265185 0.336141 0.655360 H\n0.663859 0.734815 0.844640 H\n0.539118 0.164375 0.581489 H\n0.835625 0.460882 0.918511 H\n0.460882 0.835625 0.418511 H\n0.164375 0.539118 0.081489 H\n0.319678 0.494039 0.791076 H\n0.505961 0.680322 0.708924 H\n0.680322 0.505961 0.208924 H\n0.494039 0.319678 0.291076 H\n0.900398 0.977998 0.427188 O\n0.022002 0.099602 0.072812 O\n0.099602 0.022002 0.572812 O\n0.977998 0.900398 0.927188 O\n0.998217 0.338221 0.313169 O\n0.661779 0.001783 0.186831 O\n0.001783 0.661779 0.686831 O\n0.338221 0.998217 0.813169 O\n0.161177 0.306476 0.652251 O\n0.693524 0.838823 0.847749 O\n0.838823 0.693524 0.347749 O\n0.306476 0.161177 0.152251 O\n0.625614 0.173047 0.797011 O\n0.826953 0.374386 0.702989 O\n0.374386 0.826953 0.202989 O\n0.173047 0.625614 0.297011 O\n0.421766 0.747948 0.384921 O\n0.252052 0.578234 0.115079 O\n0.578234 0.252052 0.615079 O\n0.747948 0.421766 0.884921 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"V",
"Ni",
"H",
"O"
],
"chemical_system": "H-Ni-O-V",
"density": 2.443526667072583,
"density_atomic": 0.094031831055422,
"volume": 446.65725987240813,
"volume_molar": 6.40436402482748,
"formula_full": "V4 Ni2 H16 O20",
"formula_reduced": "V2Ni(H4O5)2",
"formula_anonymous": "AB2C8D10",
"energy": -247.49768267,
"energy_per_atom": -5.892801968333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.87568267000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8289505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.344000Z",
"spacegroup": 15
},
{
"id": "mp-800160",
"created_at": "2022-09-04T14:40:18.478264Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n8.141965 0.000000 0.000000\n-0.898993 6.097672 0.000000\n-1.142991 -1.984585 5.498787\nLi Mn P O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.366037 0.225193 0.681061 Mn\n0.633963 0.774807 0.318939 Mn\n0.822091 0.209419 0.533725 P\n0.444701 0.321426 0.228632 P\n0.555299 0.678574 0.771368 P\n0.177909 0.790581 0.466275 P\n0.802668 0.050362 0.365402 O\n0.683896 0.182761 0.707544 O\n0.412063 0.202638 0.998767 O\n0.285471 0.214190 0.342617 O\n0.724183 0.349154 0.390726 O\n0.083004 0.310315 0.689364 O\n0.608108 0.505792 0.792482 O\n0.391892 0.494208 0.207518 O\n0.916996 0.689685 0.310636 O\n0.275817 0.650846 0.609274 O\n0.714529 0.785810 0.657383 O\n0.587937 0.797362 0.001233 O\n0.316104 0.817239 0.292456 O\n0.197332 0.949638 0.634598 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8688239842120957,
"density_atomic": 0.08058653689470653,
"volume": 272.9984541803174,
"volume_molar": 7.472886901528555,
"formula_full": "Li2 Mn2 P4 O14",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -117.77627902,
"energy_per_atom": -5.3534672281818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.82227902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0009505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.511000Z",
"spacegroup": 2
},
{
"id": "mp-1247417",
"created_at": "2022-09-04T14:40:18.474990Z",
"structure_string": "Cs8 Ca20 N16\n1.0\n7.932784 0.000000 -0.000000\n0.000000 7.932784 -0.000000\n-0.000000 -0.000000 17.831936\nCs Ca N\n8 20 16\ndirect\n0.034243 0.965757 0.250000 Cs\n0.465757 0.965757 0.750000 Cs\n0.034243 0.534243 0.750000 Cs\n0.465757 0.534243 0.250000 Cs\n0.965757 0.034243 0.750000 Cs\n0.534243 0.034243 0.250000 Cs\n0.965757 0.465757 0.250000 Cs\n0.534243 0.465757 0.750000 Cs\n0.750000 0.750000 0.418869 Ca\n0.750000 0.750000 0.918869 Ca\n0.250000 0.250000 0.581131 Ca\n0.250000 0.250000 0.081131 Ca\n0.134819 0.579577 0.437462 Ca\n0.365181 0.579577 0.937462 Ca\n0.134819 0.920423 0.937462 Ca\n0.365181 0.920423 0.437462 Ca\n0.579577 0.134819 0.937462 Ca\n0.920423 0.134819 0.437462 Ca\n0.579577 0.365181 0.437462 Ca\n0.920423 0.365181 0.937462 Ca\n0.865181 0.420423 0.562538 Ca\n0.634819 0.420423 0.062538 Ca\n0.865181 0.079577 0.062538 Ca\n0.634819 0.079577 0.562538 Ca\n0.420423 0.865181 0.062538 Ca\n0.079577 0.865181 0.562538 Ca\n0.420423 0.634819 0.562538 Ca\n0.079577 0.634819 0.062538 Ca\n0.634955 0.051842 0.421930 N\n0.865045 0.051842 0.921930 N\n0.634955 0.448158 0.921930 N\n0.865045 0.448158 0.421930 N\n0.051842 0.634955 0.921930 N\n0.448158 0.634955 0.421930 N\n0.051842 0.865045 0.421930 N\n0.448158 0.865045 0.921930 N\n0.365045 0.948158 0.578070 N\n0.134955 0.948158 0.078070 N\n0.365045 0.551842 0.078070 N\n0.134955 0.551842 0.578070 N\n0.948158 0.365045 0.078070 N\n0.551842 0.365045 0.578070 N\n0.948158 0.134955 0.578070 N\n0.551842 0.134955 0.078070 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Cs",
"Ca",
"N"
],
"chemical_system": "Ca-Cs-N",
"density": 3.0911440273579482,
"density_atomic": 0.039210548855369814,
"volume": 1122.1470059574103,
"volume_molar": 15.358470962018373,
"formula_full": "Cs8 Ca20 N16",
"formula_reduced": "Cs2Ca5N4",
"formula_anonymous": "A2B4C5",
"energy": -202.10181988,
"energy_per_atom": -4.593223179090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.32581988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7556481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.482000Z",
"spacegroup": 130
},
{
"id": "mp-1021355",
"created_at": "2022-09-04T14:40:18.471431Z",
"structure_string": "K2 Mg12 Ga2\n1.0\n5.207256 0.000000 0.000000\n0.000000 6.710185 0.000000\n0.000000 0.000000 11.589886\nK Mg Ga\n2 12 2\ndirect\n0.000000 0.000000 0.833923 K\n0.000000 0.500000 0.333923 K\n0.000000 0.245083 0.582357 Mg\n0.000000 0.754917 0.582357 Mg\n0.500000 0.228779 0.415976 Mg\n0.500000 0.771221 0.415976 Mg\n0.500000 0.000000 0.653923 Mg\n0.500000 0.000000 0.167904 Mg\n0.000000 0.745083 0.082357 Mg\n0.000000 0.254917 0.082357 Mg\n0.500000 0.728779 0.915976 Mg\n0.500000 0.271221 0.915976 Mg\n0.500000 0.500000 0.153923 Mg\n0.500000 0.500000 0.667904 Mg\n0.000000 0.000000 0.347590 Ga\n0.000000 0.500000 0.847590 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Ga"
],
"chemical_system": "Ga-K-Mg",
"density": 2.0883457539878276,
"density_atomic": 0.039509123543949344,
"volume": 404.9697529281267,
"volume_molar": 15.242405347972507,
"formula_full": "K2 Mg12 Ga2",
"formula_reduced": "KMg6Ga",
"formula_anonymous": "ABC6",
"energy": -25.19487612,
"energy_per_atom": -1.5746797575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.19487612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.888000Z",
"spacegroup": 38
},
{
"id": "mp-1207493",
"created_at": "2022-09-04T14:40:18.469378Z",
"structure_string": "Yb4 Si4 Pd4\n1.0\n4.420876 0.000000 0.000000\n0.000000 7.104762 0.000000\n0.000000 0.000000 7.194739\nYb Si Pd\n4 4 4\ndirect\n0.250000 0.493887 0.184208 Yb\n0.750000 0.506113 0.815792 Yb\n0.750000 0.006113 0.684208 Yb\n0.250000 0.993887 0.315792 Yb\n0.250000 0.805579 0.896471 Si\n0.750000 0.194421 0.103529 Si\n0.750000 0.694421 0.396471 Si\n0.250000 0.305579 0.603529 Si\n0.250000 0.659447 0.575734 Pd\n0.750000 0.340553 0.424266 Pd\n0.750000 0.840553 0.075734 Pd\n0.250000 0.159447 0.924266 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Yb",
"density": 9.039523827148313,
"density_atomic": 0.05310168892987225,
"volume": 225.98151286388602,
"volume_molar": 11.340770663533936,
"formula_full": "Yb4 Si4 Pd4",
"formula_reduced": "YbSiPd",
"formula_anonymous": "ABC",
"energy": -57.97619150999999,
"energy_per_atom": -4.8313492925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.26019151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.074000Z",
"spacegroup": 62
},
{
"id": "mp-1235807",
"created_at": "2022-09-04T14:40:18.463344Z",
"structure_string": "Rb2 Li1 Tc2 O8\n1.0\n2.812913 3.163572 6.641936\n-5.700479 0.071417 -0.003704\n0.083054 -6.394179 -0.001643\nRb Li Tc O\n2 1 2 8\ndirect\n0.241153 0.620853 0.372237 Rb\n0.739077 0.369316 0.619303 Rb\n0.321333 0.664784 0.914489 Li\n0.745721 0.872601 0.123111 Tc\n0.261631 0.131608 0.880425 Tc\n0.893272 0.723006 0.086453 O\n0.400739 0.072957 0.154404 O\n0.584618 0.680708 0.236430 O\n0.893803 0.170107 0.307626 O\n0.127415 0.815777 0.706553 O\n0.401580 0.325723 0.744837 O\n0.584754 0.903733 0.848851 O\n0.129908 0.315495 0.921950 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Tc",
"O"
],
"chemical_system": "Li-O-Rb-Tc",
"density": 3.4442669697502377,
"density_atomic": 0.05372770231009054,
"volume": 241.96084033093825,
"volume_molar": 11.208632606775346,
"formula_full": "Rb2 Li1 Tc2 O8",
"formula_reduced": "Rb2Li(TcO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -91.24419299,
"energy_per_atom": -7.018784076153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.74819299,
"band_gap": 0.0601,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0082694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.992000Z",
"spacegroup": 5
},
{
"id": "mp-1042060",
"created_at": "2022-09-04T14:40:18.460235Z",
"structure_string": "Mg4 Ni4 P8 O28\n1.0\n2.075641 6.018065 0.828417\n-5.485900 0.067017 7.146269\n5.565799 -0.071484 7.575247\nMg Ni P O\n4 4 8 28\ndirect\n0.657717 0.161409 0.492379 Mg\n0.657766 0.661428 0.992394 Mg\n0.342224 0.838570 0.507615 Mg\n0.342272 0.338594 0.007629 Mg\n0.162559 0.474333 0.728762 Ni\n0.837574 0.025540 0.771179 Ni\n0.162307 0.974564 0.228781 Ni\n0.837694 0.525451 0.271211 Ni\n0.686473 0.955077 0.139991 P\n0.686639 0.455050 0.640017 P\n0.313391 0.044954 0.859984 P\n0.313524 0.544937 0.360003 P\n0.197580 0.190012 0.423907 P\n0.197574 0.690002 0.923863 P\n0.802417 0.810005 0.576121 P\n0.802410 0.309994 0.076090 P\n0.692556 0.396421 0.499864 O\n0.692480 0.896439 0.999829 O\n0.307506 0.603555 0.500182 O\n0.307423 0.103592 0.000139 O\n0.868210 0.914011 0.207924 O\n0.868320 0.413912 0.707952 O\n0.131671 0.086099 0.792057 O\n0.131785 0.585992 0.292079 O\n0.452215 0.908629 0.262034 O\n0.452363 0.408590 0.762071 O\n0.547642 0.091412 0.737934 O\n0.547776 0.591377 0.237970 O\n0.646988 0.912646 0.518676 O\n0.647052 0.412696 0.018632 O\n0.352930 0.087308 0.481373 O\n0.353008 0.587363 0.981326 O\n0.213558 0.201630 0.254013 O\n0.213471 0.701524 0.754033 O\n0.786520 0.798474 0.745970 O\n0.786431 0.298378 0.245991 O\n0.280322 0.356677 0.436092 O\n0.280148 0.856725 0.936021 O\n0.719837 0.643286 0.563990 O\n0.719671 0.143328 0.063912 O\n0.044230 0.859413 0.466718 O\n0.044256 0.359299 0.966774 O\n0.955735 0.140702 0.533236 O\n0.955760 0.640595 0.033289 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P",
"density": 3.471690363823376,
"density_atomic": 0.08950554429468797,
"volume": 491.5896590174843,
"volume_molar": 6.728232097190214,
"formula_full": "Mg4 Ni4 P8 O28",
"formula_reduced": "MgNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -325.98446928,
"energy_per_atom": -7.408737938181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.58446928,
"band_gap": 3.2334,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.141000Z",
"spacegroup": 2
},
{
"id": "mp-1228676",
"created_at": "2022-09-04T14:40:18.458923Z",
"structure_string": "B24 P3\n1.0\n2.959844 4.339388 0.000000\n-2.959844 4.339388 0.000000\n0.000000 3.991003 9.392123\nB P\n24 3\ndirect\n0.805863 0.276423 0.903823 B\n0.306647 0.778103 0.410921 B\n0.543664 0.543664 0.646655 B\n0.040094 0.040094 0.140212 B\n0.276423 0.805863 0.903823 B\n0.778103 0.306647 0.410921 B\n0.697927 0.227721 0.595399 B\n0.189586 0.721149 0.089476 B\n0.962226 0.962226 0.850743 B\n0.455457 0.455457 0.361409 B\n0.227721 0.697927 0.595399 B\n0.721149 0.189586 0.089476 B\n0.330443 0.015616 0.992273 B\n0.833628 0.517787 0.497016 B\n0.173785 0.173785 0.836582 B\n0.674590 0.674590 0.336359 B\n0.015616 0.330443 0.992273 B\n0.517787 0.833628 0.497016 B\n0.164329 0.487765 0.512013 B\n0.666867 0.980582 0.998762 B\n0.326793 0.326793 0.668033 B\n0.822872 0.822872 0.160502 B\n0.487765 0.164329 0.512013 B\n0.980582 0.666867 0.998762 B\n0.389248 0.389248 0.203004 P\n0.612208 0.612208 0.797523 P\n0.107476 0.107476 0.296664 P\n",
"nsites": 27,
"nelements": 2,
"elements": [
"B",
"P"
],
"chemical_system": "B-P",
"density": 2.425357653923941,
"density_atomic": 0.11191097807036751,
"volume": 241.26319388454374,
"volume_molar": 5.381188569555162,
"formula_full": "B24 P3",
"formula_reduced": "B8P",
"formula_anonymous": "AB8",
"energy": -178.57374316,
"energy_per_atom": -6.613842339259259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.57374316,
"band_gap": 0.1845999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0007424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.603000Z",
"spacegroup": 8
},
{
"id": "mp-1112216",
"created_at": "2022-09-04T14:40:18.458804Z",
"structure_string": "K2 Tl1 Cu1 Br6\n1.0\n0.000000 5.460393 5.460393\n5.460393 0.000000 5.460393\n5.460393 5.460393 0.000000\nK Tl Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737266 0.262734 0.262734 Br\n0.262734 0.262734 0.737266 Br\n0.262734 0.737266 0.737266 Br\n0.262734 0.737266 0.262734 Br\n0.737266 0.262734 0.737266 Br\n0.737266 0.737266 0.262734 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-K-Tl",
"density": 4.210083672453663,
"density_atomic": 0.030711307088348506,
"volume": 325.6129728126706,
"volume_molar": 19.608871555599556,
"formula_full": "K2 Tl1 Cu1 Br6",
"formula_reduced": "K2TlCuBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.24804331,
"energy_per_atom": -3.124804331,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.04404331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.960000Z",
"spacegroup": 225
},
{
"id": "mp-1035836",
"created_at": "2022-09-04T14:40:18.457541Z",
"structure_string": "K1 Mg14 B1 O15\n1.0\n4.503692 0.000000 0.000000\n0.000000 8.309084 0.000000\n0.000000 0.000000 8.697616\nK Mg B O\n1 14 1 15\ndirect\n0.000000 0.000000 0.984998 K\n0.000000 0.000000 0.503333 Mg\n0.000000 0.500000 0.494665 Mg\n0.500000 0.738251 0.001278 Mg\n0.500000 0.261749 0.001278 Mg\n0.500000 0.749641 0.497231 Mg\n0.500000 0.250359 0.497231 Mg\n0.500000 0.000000 0.745657 Mg\n0.500000 0.500000 0.758267 Mg\n0.500000 0.000000 0.248839 Mg\n0.500000 0.500000 0.245817 Mg\n0.000000 0.733720 0.738676 Mg\n0.000000 0.266280 0.738676 Mg\n0.000000 0.756684 0.255087 Mg\n0.000000 0.243316 0.255087 Mg\n0.000000 0.500000 0.060994 B\n0.000000 0.500000 0.721238 O\n0.000000 0.000000 0.268019 O\n0.000000 0.500000 0.232815 O\n0.500000 0.746614 0.753115 O\n0.500000 0.253386 0.753115 O\n0.500000 0.750225 0.247530 O\n0.500000 0.249775 0.247530 O\n0.500000 0.000000 0.003563 O\n0.500000 0.500000 0.010185 O\n0.500000 0.000000 0.498803 O\n0.500000 0.500000 0.485628 O\n0.000000 0.667214 0.009087 O\n0.000000 0.332786 0.009087 O\n0.000000 0.745453 0.491584 O\n0.000000 0.254547 0.491584 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"Mg",
"B",
"O"
],
"chemical_system": "B-K-Mg-O",
"density": 3.215029536605631,
"density_atomic": 0.09524443997667205,
"volume": 325.4783167142643,
"volume_molar": 6.322826572842453,
"formula_full": "K1 Mg14 B1 O15",
"formula_reduced": "KMg14BO15",
"formula_anonymous": "ABC14D15",
"energy": -187.25349325,
"energy_per_atom": -6.040435266129032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.94849325,
"band_gap": 1.6036,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.160000Z",
"spacegroup": 25
},
{
"id": "mp-28017",
"created_at": "2022-09-04T14:40:18.454804Z",
"structure_string": "Na16 Ti10 O28\n1.0\n8.449309 0.000000 0.000000\n-3.310230 7.980966 0.000000\n-2.252082 -3.758928 9.704529\nNa Ti O\n16 10 28\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.817401 0.333945 0.823852 Na\n0.182599 0.666055 0.176148 Na\n0.709911 0.418331 0.295529 Na\n0.290089 0.581669 0.704471 Na\n0.565056 0.127620 0.434946 Na\n0.434944 0.872380 0.565054 Na\n0.888378 0.522921 0.616989 Na\n0.111622 0.477079 0.383011 Na\n0.692484 0.623230 0.830891 Na\n0.307516 0.376770 0.169109 Na\n0.625078 0.987946 0.890395 Na\n0.374922 0.012054 0.109605 Na\n0.552463 0.323535 0.986064 Na\n0.447537 0.676465 0.013936 Na\n0.853808 0.723767 0.151105 Ti\n0.146192 0.276233 0.848895 Ti\n0.784596 0.072855 0.210111 Ti\n0.215404 0.927145 0.789889 Ti\n0.622502 0.774822 0.345332 Ti\n0.377498 0.225178 0.654668 Ti\n0.965503 0.176532 0.530577 Ti\n0.034497 0.823468 0.469423 Ti\n0.812370 0.887685 0.673513 Ti\n0.187630 0.112315 0.326487 Ti\n0.595601 0.353554 0.643120 O\n0.404399 0.646446 0.356880 O\n0.819673 0.550438 0.005359 O\n0.180327 0.449562 0.994641 O\n0.753454 0.860478 0.064397 O\n0.246546 0.139522 0.935603 O\n0.679459 0.171133 0.116630 O\n0.320541 0.828867 0.883370 O\n0.625279 0.603278 0.191108 O\n0.374721 0.396722 0.808892 O\n0.562820 0.909309 0.242665 O\n0.437180 0.090691 0.757335 O\n0.981240 0.653703 0.303104 O\n0.018760 0.346297 0.696896 O\n0.918298 0.952346 0.355944 O\n0.081702 0.047654 0.644056 O\n0.853137 0.257955 0.408735 O\n0.146863 0.742045 0.591265 O\n0.786860 0.707005 0.484237 O\n0.213140 0.292995 0.515763 O\n0.728687 0.989718 0.529864 O\n0.271313 0.010282 0.470136 O\n0.595446 0.759625 0.688777 O\n0.404554 0.240375 0.311223 O\n0.957311 0.801358 0.772208 O\n0.042689 0.198642 0.227792 O\n0.105860 0.897816 0.175393 O\n0.894140 0.102184 0.824607 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.2847060966361497,
"density_atomic": 0.08251685059686104,
"volume": 654.4117911603157,
"volume_molar": 7.298073928465084,
"formula_full": "Na16 Ti10 O28",
"formula_reduced": "Na8Ti5O14",
"formula_anonymous": "A5B8C14",
"energy": -393.38497754,
"energy_per_atom": -7.284906991481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.14897754,
"band_gap": 3.4395,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.537000Z",
"spacegroup": 2
},
{
"id": "mp-2500",
"created_at": "2022-09-04T14:40:18.454070Z",
"structure_string": "Al5 Cu5\n1.0\n2.047885 6.039403 0.000000\n-2.047885 6.039403 0.000000\n0.000000 3.964288 5.672315\nAl Cu\n5 5\ndirect\n0.500000 0.500000 0.500000 Al\n0.156220 0.156220 0.538569 Al\n0.843780 0.843780 0.461431 Al\n0.378231 0.378231 0.004275 Al\n0.621769 0.621769 0.995725 Al\n0.000000 0.000000 0.000000 Cu\n0.257947 0.257947 0.759416 Cu\n0.742053 0.742053 0.240584 Cu\n0.108952 0.108952 0.228138 Cu\n0.891048 0.891048 0.771862 Cu\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"Cu"
],
"chemical_system": "Al-Cu",
"density": 5.356855143165452,
"density_atomic": 0.07127054642844466,
"volume": 140.3104157485303,
"volume_molar": 8.449690737317702,
"formula_full": "Al5 Cu5",
"formula_reduced": "AlCu",
"formula_anonymous": "AB",
"energy": -41.35819198,
"energy_per_atom": -4.135819198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.35819198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.356000Z",
"spacegroup": 12
}
]
}