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{
"count": 146323,
"next": null,
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12193",
"results": [
{
"id": "mp-752891",
"created_at": "2022-09-04T14:40:26.640294Z",
"structure_string": "Li2 Ti6 O12\n1.0\n0.000000 4.623672 8.374855\n2.797665 0.000000 8.374855\n2.797665 4.623672 0.000000\nLi Ti O\n2 6 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.581044 0.581044 0.918956 Ti\n0.668956 0.668956 0.331044 Ti\n0.000000 0.000000 0.000000 Ti\n0.918956 0.918956 0.581044 Ti\n0.331044 0.331044 0.668956 Ti\n0.250000 0.250000 0.250000 Ti\n0.460908 0.877125 0.108540 O\n0.877125 0.460908 0.553427 O\n0.789092 0.372875 0.141460 O\n0.218352 0.781648 0.218352 O\n0.372875 0.789092 0.696573 O\n0.696573 0.141460 0.372875 O\n0.108540 0.553427 0.460908 O\n0.781648 0.218352 0.781648 O\n0.141460 0.696573 0.789092 O\n0.468352 0.031648 0.468352 O\n0.553427 0.108540 0.877125 O\n0.031648 0.468352 0.031648 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 216.6656279177455,
"volume_molar": 6.523954545872245,
"formula_full": "Li2 Ti6 O12",
"formula_reduced": "LiTi3O6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:34:49.083000Z",
"spacegroup": 70
},
{
"id": "mp-1222982",
"created_at": "2022-09-04T14:40:57.470196Z",
"structure_string": "La1 Al1 Ni4\n1.0\n2.583040 -4.473956 0.000000\n2.583040 4.473956 0.000000\n0.000000 0.000000 3.871373\nLa Al Ni\n1 1 4\ndirect\n0.333333 0.666667 0.000000 La\n0.666667 0.333333 0.000000 Al\n0.000000 0.000000 0.000000 Ni\n0.329623 0.164812 0.500000 Ni\n0.835188 0.164812 0.500000 Ni\n0.835188 0.670377 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"Al",
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],
"chemical_system": "Al-La-Ni",
"density": 7.435460848038577,
"density_atomic": 0.06705534444370839,
"volume": 89.47832644476054,
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"formula_full": "La1 Al1 Ni4",
"formula_reduced": "LaAlNi4",
"formula_anonymous": "ABC4",
"energy": -34.30375843,
"energy_per_atom": -5.717293071666667,
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"energy_uncorrected": -34.30375843,
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"is_magnetic": false,
"total_magnetization": 0.0327922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.777000Z",
"spacegroup": 187
},
{
"id": "mp-1245455",
"created_at": "2022-09-04T14:40:26.495157Z",
"structure_string": "Li2 Re4 N6\n1.0\n5.463731 0.339031 0.000000\n-2.437109 4.222422 0.000000\n0.000000 0.000000 6.598452\nLi Re N\n2 4 6\ndirect\n0.000000 0.616689 0.333951 Li\n0.000000 0.383311 0.833951 Li\n0.376502 0.343722 0.532146 Re\n0.623498 0.967219 0.532146 Re\n0.623498 0.656278 0.032146 Re\n0.376502 0.032781 0.032146 Re\n0.392192 0.360910 0.836619 N\n0.607808 0.968718 0.836619 N\n0.607808 0.639090 0.336619 N\n0.392192 0.031282 0.336619 N\n0.000000 0.775847 0.016518 N\n0.000000 0.224153 0.516518 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Re",
"N"
],
"chemical_system": "Li-N-Re",
"density": 8.875090948242386,
"density_atomic": 0.076103756913858,
"volume": 157.67946927485886,
"volume_molar": 7.913066324460793,
"formula_full": "Li2 Re4 N6",
"formula_reduced": "LiRe2N3",
"formula_anonymous": "AB2C3",
"energy": -106.69013581,
"energy_per_atom": -8.890844650833333,
"energy_above_hull": null,
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"energy_uncorrected": -104.52413581,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.312000Z",
"spacegroup": 36
},
{
"id": "mp-861483",
"created_at": "2022-09-04T14:40:26.496095Z",
"structure_string": "Pr2 Ir1 Pd1\n1.0\n0.000000 3.608180 3.608180\n3.608180 0.000000 3.608180\n3.608180 3.608180 0.000000\nPr Ir Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"Ir",
"Pd"
],
"chemical_system": "Ir-Pd-Pr",
"density": 10.259378521485662,
"density_atomic": 0.04257605428584459,
"volume": 93.94952320252686,
"volume_molar": 14.144431326512569,
"formula_full": "Pr2 Ir1 Pd1",
"formula_reduced": "Pr2IrPd",
"formula_anonymous": "ABC2",
"energy": -26.26661118,
"energy_per_atom": -6.566652795,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -26.26661118,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:34:56.780000Z",
"spacegroup": 225
},
{
"id": "mp-1247131",
"created_at": "2022-09-04T14:40:26.497637Z",
"structure_string": "Mg2 Sc1 Mn3 S8\n1.0\n6.381197 -0.003228 3.681432\n2.125565 6.010665 3.678753\n-0.002625 -0.005135 7.367400\nMg Sc Mn S\n2 1 3 8\ndirect\n0.874955 0.874656 0.875043 Mg\n0.125038 0.125335 0.124969 Mg\n0.500016 0.500061 0.499903 Sc\n0.500034 0.499974 0.000003 Mn\n0.999993 0.499989 0.500019 Mn\n0.499995 0.000000 0.500023 Mn\n0.738456 0.738652 0.738736 S\n0.252971 0.253369 0.718727 S\n0.253210 0.718355 0.253161 S\n0.718788 0.253394 0.252905 S\n0.746768 0.281640 0.746834 S\n0.281208 0.746592 0.747112 S\n0.261531 0.261333 0.261289 S\n0.747041 0.746644 0.281277 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Sc",
"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Sc",
"density": 3.0237277319639966,
"density_atomic": 0.04951065704473258,
"volume": 282.767404749872,
"volume_molar": 12.163322241025869,
"formula_full": "Mg2 Sc1 Mn3 S8",
"formula_reduced": "Mg2ScMn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -87.98054921,
"energy_per_atom": -6.284324943571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -83.95654921,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.0007545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.439000Z",
"spacegroup": 166
},
{
"id": "mp-1223968",
"created_at": "2022-09-04T14:40:26.499412Z",
"structure_string": "Ho2 Si1 Ge1\n1.0\n2.135214 -5.292866 0.000000\n2.135214 5.292866 0.000000\n0.000000 0.000000 3.881002\nHo Si Ge\n2 1 1\ndirect\n0.138954 0.861046 0.000000 Ho\n0.860123 0.139877 0.500000 Ho\n0.581891 0.418109 0.500000 Si\n0.419032 0.580968 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Si",
"Ge"
],
"chemical_system": "Ge-Ho-Si",
"density": 8.150851375986155,
"density_atomic": 0.04559884283966153,
"volume": 87.72152429536722,
"volume_molar": 13.206784174711531,
"formula_full": "Ho2 Si1 Ge1",
"formula_reduced": "Ho2SiGe",
"formula_anonymous": "ABC2",
"energy": -22.55631928,
"energy_per_atom": -5.63907982,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.55631928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.800000Z",
"spacegroup": 38
},
{
"id": "mp-1183019",
"created_at": "2022-09-04T14:40:26.500770Z",
"structure_string": "Al4 H60 Br12 N20\n1.0\n9.054386 0.000000 0.000000\n0.000000 11.118545 0.000000\n0.000000 0.000000 15.982212\nAl H Br N\n4 60 12 20\ndirect\n0.148097 0.250000 0.588216 Al\n0.351903 0.250000 0.088216 Al\n0.851903 0.750000 0.411784 Al\n0.648097 0.750000 0.911784 Al\n0.072792 0.250000 0.249735 H\n0.427208 0.250000 0.749735 H\n0.927208 0.750000 0.750265 H\n0.572792 0.750000 0.250265 H\n0.091489 0.676143 0.896683 H\n0.408511 0.823857 0.396683 H\n0.908511 0.176143 0.103317 H\n0.591489 0.323857 0.603317 H\n0.908511 0.323857 0.103317 H\n0.591489 0.176143 0.603317 H\n0.091489 0.823857 0.896683 H\n0.408511 0.676143 0.396683 H\n0.697122 0.250000 0.667295 H\n0.802878 0.250000 0.167295 H\n0.302878 0.750000 0.332705 H\n0.197122 0.750000 0.832705 H\n0.870328 0.687882 0.730607 H\n0.629672 0.812118 0.230607 H\n0.129672 0.187882 0.269393 H\n0.370328 0.312118 0.769393 H\n0.129672 0.312118 0.269393 H\n0.370328 0.187882 0.769393 H\n0.870328 0.812118 0.730607 H\n0.629672 0.687882 0.230607 H\n0.901058 0.250000 0.813380 H\n0.598942 0.250000 0.313380 H\n0.098942 0.750000 0.186620 H\n0.401058 0.750000 0.686620 H\n0.105102 0.134830 0.664391 H\n0.394898 0.365170 0.164391 H\n0.894898 0.634830 0.335609 H\n0.605102 0.865170 0.835609 H\n0.894898 0.865170 0.335609 H\n0.605102 0.634830 0.835609 H\n0.105102 0.365170 0.664391 H\n0.394898 0.134830 0.164391 H\n0.871174 0.566647 0.016879 H\n0.628826 0.933353 0.516879 H\n0.128826 0.066647 0.983121 H\n0.371174 0.433353 0.483121 H\n0.128826 0.433353 0.983121 H\n0.371174 0.066647 0.483121 H\n0.871174 0.933353 0.016879 H\n0.628826 0.566647 0.516879 H\n0.514467 0.978648 0.586223 H\n0.985533 0.521352 0.086223 H\n0.485533 0.478648 0.413777 H\n0.014467 0.021352 0.913777 H\n0.485533 0.021352 0.413777 H\n0.014467 0.478648 0.913777 H\n0.514467 0.521352 0.586223 H\n0.985533 0.978648 0.086223 H\n0.170778 0.097933 0.696810 H\n0.329222 0.402067 0.196810 H\n0.829222 0.597933 0.303190 H\n0.670778 0.902067 0.803190 H\n0.829222 0.902067 0.303190 H\n0.670778 0.597933 0.803190 H\n0.170778 0.402067 0.696810 H\n0.329222 0.097933 0.196810 H\n0.546358 0.250000 0.997937 Br\n0.953642 0.250000 0.497937 Br\n0.453642 0.750000 0.002063 Br\n0.046358 0.750000 0.502063 Br\n0.309743 0.025905 0.768000 Br\n0.190257 0.474095 0.268000 Br\n0.690257 0.525905 0.232000 Br\n0.809743 0.974095 0.732000 Br\n0.690257 0.974095 0.232000 Br\n0.809743 0.525905 0.732000 Br\n0.309743 0.474095 0.768000 Br\n0.190257 0.025905 0.268000 Br\n0.967640 0.250000 0.868519 N\n0.532360 0.250000 0.368519 N\n0.032360 0.750000 0.131481 N\n0.467640 0.750000 0.631481 N\n0.097817 0.250000 0.862491 N\n0.402183 0.250000 0.362491 N\n0.902183 0.750000 0.137509 N\n0.597817 0.750000 0.637509 N\n0.593228 0.250000 0.642100 N\n0.906772 0.250000 0.142100 N\n0.406772 0.750000 0.357900 N\n0.093228 0.750000 0.857900 N\n0.939112 0.495212 0.030591 N\n0.560888 0.004788 0.530591 N\n0.060888 0.995212 0.969409 N\n0.439112 0.504788 0.469409 N\n0.060888 0.504788 0.969409 N\n0.439112 0.995212 0.469409 N\n0.939112 0.004788 0.030591 N\n0.560888 0.495212 0.530591 N\n",
"nsites": 96,
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"elements": [
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"H",
"Br",
"N"
],
"chemical_system": "Al-Br-H-N",
"density": 1.452506309401708,
"density_atomic": 0.05966606304335125,
"volume": 1608.954824625345,
"volume_molar": 10.09307544830723,
"formula_full": "Al4 H60 Br12 N20",
"formula_reduced": "AlH15Br3N5",
"formula_anonymous": "AB3C5D15",
"energy": -410.24652993000007,
"energy_per_atom": -4.2734013534375,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.027000Z",
"spacegroup": 62
}
]
}