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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=21",
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"results": [
{
"id": "mp-1097383",
"created_at": "2022-09-04T14:47:12.686029Z",
"structure_string": "Sr1 Sn1 Hg2\n1.0\n-6.172144 6.561467 9.255419\n6.172144 -6.561467 9.255419\n6.172144 6.561467 -9.255419\nSr Sn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sn\n0.000000 0.266717 0.266717 Hg\n0.000000 0.733283 0.733283 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sn",
"Hg"
],
"chemical_system": "Hg-Sn-Sr",
"density": 0.6728363621384672,
"density_atomic": 0.0026678838423363827,
"volume": 1499.3156510506187,
"volume_molar": 225.72724735744669,
"formula_full": "Sr1 Sn1 Hg2",
"formula_reduced": "SrSnHg2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:58.782000Z",
"spacegroup": 71
},
{
"id": "mp-1096106",
"created_at": "2022-09-04T14:47:29.210842Z",
"structure_string": "Sr2 Cd1 Ga1\n1.0\n-6.538480 6.622402 9.199620\n6.538480 -6.622402 9.199620\n6.538480 6.622402 -9.199620\nSr Cd Ga\n2 1 1\ndirect\n0.770713 0.000000 0.770713 Sr\n0.229287 0.000000 0.229287 Sr\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Ga"
],
"chemical_system": "Cd-Ga-Sr",
"density": 0.37243443669715726,
"density_atomic": 0.002510370203133605,
"volume": 1593.3904867923238,
"volume_molar": 239.8905449277074,
"formula_full": "Sr2 Cd1 Ga1",
"formula_reduced": "Sr2CdGa",
"formula_anonymous": "ABC2",
"energy": -2.85206477,
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"energy_uncorrected": -2.85206477,
"band_gap": 0.0,
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"total_magnetization": 1.8558573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.800000Z",
"spacegroup": 71
},
{
"id": "mp-1185041",
"created_at": "2022-09-04T14:46:25.564294Z",
"structure_string": "K1 Hg3\n1.0\n5.069356 0.000000 0.000000\n0.000000 5.069356 0.000000\n0.000000 0.000000 5.069356\nK Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 8.168823537486567,
"density_atomic": 0.030704470920684058,
"volume": 130.27418744106745,
"volume_molar": 19.61323735411831,
"formula_full": "K1 Hg3",
"formula_reduced": "KHg3",
"formula_anonymous": "AB3",
"energy": -2.86136754,
"energy_per_atom": -0.715341885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2.86136754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.026000Z",
"spacegroup": 221
},
{
"id": "mp-1184994",
"created_at": "2022-09-04T14:45:08.682830Z",
"structure_string": "K1 Hg3\n1.0\n0.000000 4.003506 4.003506\n4.003506 0.000000 4.003506\n4.003506 4.003506 0.000000\nK Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 8.292136465656185,
"density_atomic": 0.03116797196214411,
"volume": 128.33687109505573,
"volume_molar": 19.321567560810024,
"formula_full": "K1 Hg3",
"formula_reduced": "KHg3",
"formula_anonymous": "AB3",
"energy": -2.86413494,
"energy_per_atom": -0.716033735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.86413494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0240438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.138000Z",
"spacegroup": 225
},
{
"id": "mp-1096332",
"created_at": "2022-09-04T14:42:26.549781Z",
"structure_string": "Tl2 Cd1 Hg1\n1.0\n-6.215821 6.300811 8.915840\n6.215821 -6.300811 8.915840\n6.215821 6.300811 -8.915840\nTl Cd Hg\n2 1 1\ndirect\n0.000000 0.248780 0.248780 Tl\n0.000000 0.751220 0.751220 Tl\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Tl",
"density": 0.8580829460102267,
"density_atomic": 0.002863800639660102,
"volume": 1396.745270814225,
"volume_molar": 210.28491566768957,
"formula_full": "Tl2 Cd1 Hg1",
"formula_reduced": "Tl2CdHg",
"formula_anonymous": "ABC2",
"energy": -2.86817996,
"energy_per_atom": -0.71704499,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.86817996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7621786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.220000Z",
"spacegroup": 71
},
{
"id": "mp-1095906",
"created_at": "2022-09-04T14:39:20.910511Z",
"structure_string": "Sr1 La1 Zn2\n1.0\n-5.783109 6.413229 8.189541\n5.783109 -6.413229 8.189541\n5.783109 6.413229 -8.189541\nSr La Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 La\n0.263199 0.000000 0.263199 Zn\n0.736801 0.000000 0.736801 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"La",
"Zn"
],
"chemical_system": "La-Sr-Zn",
"density": 0.48840181507350566,
"density_atomic": 0.0032923220663061956,
"volume": 1214.9479666452498,
"volume_molar": 182.914691780337,
"formula_full": "Sr1 La1 Zn2",
"formula_reduced": "SrLaZn2",
"formula_anonymous": "ABC2",
"energy": -2.86907069,
"energy_per_atom": -0.7172676725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.86907069,
"band_gap": 0.0917999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.232000Z",
"spacegroup": 71
},
{
"id": "mp-1185042",
"created_at": "2022-09-04T14:41:07.168883Z",
"structure_string": "K1 Hg3\n1.0\n-2.542192 2.542192 4.894626\n2.542192 -2.542192 4.894626\n2.542192 2.542192 -4.894626\nK Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 8.410497537707924,
"density_atomic": 0.031612860271736834,
"volume": 126.53078416875049,
"volume_molar": 19.049654818434874,
"formula_full": "K1 Hg3",
"formula_reduced": "KHg3",
"formula_anonymous": "AB3",
"energy": -2.88190352,
"energy_per_atom": -0.72047588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.88190352,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0089341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.991000Z",
"spacegroup": 139
},
{
"id": "mp-1095838",
"created_at": "2022-09-04T14:47:15.977204Z",
"structure_string": "Na2 Tl1 Hg1\n1.0\n-6.369666 6.538755 9.236986\n6.369666 -6.538755 9.236986\n6.369666 6.538755 -9.236986\nNa Tl Hg\n2 1 1\ndirect\n0.000000 0.249656 0.249656 Na\n0.000000 0.750344 0.750344 Na\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Tl",
"Hg"
],
"chemical_system": "Hg-Na-Tl",
"density": 0.48660685236228846,
"density_atomic": 0.002599309471098079,
"volume": 1538.870243992224,
"volume_molar": 231.68233051741794,
"formula_full": "Na2 Tl1 Hg1",
"formula_reduced": "Na2TlHg",
"formula_anonymous": "ABC2",
"energy": -2.88531033,
"energy_per_atom": -0.7213275825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -2.88531033,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.9910343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.865000Z",
"spacegroup": 71
},
{
"id": "mp-1096281",
"created_at": "2022-09-04T14:48:04.301733Z",
"structure_string": "Li1 Al1 Hg2\n1.0\n-5.474413 5.542937 7.827661\n5.474413 -5.542937 7.827661\n5.474413 5.542937 -7.827661\nLi Al Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.245915 0.245915 Hg\n0.000000 0.754085 0.754085 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Al",
"Hg"
],
"chemical_system": "Al-Hg-Li",
"density": 0.7604509618157509,
"density_atomic": 0.004210081374794746,
"volume": 950.1004004215981,
"volume_molar": 143.0409586867807,
"formula_full": "Li1 Al1 Hg2",
"formula_reduced": "LiAlHg2",
"formula_anonymous": "ABC2",
"energy": -2.89897413,
"energy_per_atom": -0.7247435325,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -2.89897413,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.691000Z",
"spacegroup": 71
},
{
"id": "mp-1185099",
"created_at": "2022-09-04T14:47:13.947583Z",
"structure_string": "K2 Hg6\n1.0\n3.575262 -6.192535 0.000000\n3.575262 6.192535 0.000000\n0.000000 0.000000 5.768071\nK Hg\n2 6\ndirect\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.750000 K\n0.312108 0.156054 0.750000 Hg\n0.843946 0.687892 0.750000 Hg\n0.156054 0.843946 0.250000 Hg\n0.687892 0.843946 0.250000 Hg\n0.156054 0.312108 0.250000 Hg\n0.843946 0.156054 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 8.333183536537417,
"density_atomic": 0.03132225716471563,
"volume": 255.40943482872495,
"volume_molar": 19.22639459963285,
"formula_full": "K2 Hg6",
"formula_reduced": "KHg3",
"formula_anonymous": "AB3",
"energy": -5.80245667,
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"energy_above_hull": null,
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"energy_uncorrected": -5.80245667,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.767000Z",
"spacegroup": 194
},
{
"id": "mp-1226878",
"created_at": "2022-09-04T14:44:58.594015Z",
"structure_string": "Cd3 Hg1\n1.0\n1.568479 -2.716685 0.000000\n1.568479 2.716685 0.000000\n0.000000 0.000000 11.233184\nCd Hg\n3 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.755098 Cd\n0.333333 0.666667 0.244902 Cd\n0.000000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Hg",
"density": 9.329053995891355,
"density_atomic": 0.041783915035476814,
"volume": 95.73061778925653,
"volume_molar": 14.41258138421657,
"formula_full": "Cd3 Hg1",
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"energy": -2.90980997,
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"energy_uncorrected": -2.90980997,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.288000Z",
"spacegroup": 187
},
{
"id": "mp-555777",
"created_at": "2022-09-04T14:46:23.218727Z",
"structure_string": "Zn4 Ga12 N12 O4\n1.0\n6.474090 0.000000 0.000000\n3.237274 5.606302 0.000000\n0.017620 0.003466 10.520684\nZn Ga N O\n4 12 12 4\ndirect\n0.338467 0.161622 0.254213 Zn\n0.678070 0.339339 0.004427 Zn\n0.167127 0.334215 0.505812 Zn\n0.838659 0.677892 0.756874 Zn\n0.826000 0.164576 0.247857 Ga\n0.335047 0.674464 0.249631 Ga\n0.835241 0.666725 0.249644 Ga\n0.669247 0.834549 0.999626 Ga\n0.160105 0.335595 0.999454 Ga\n0.659565 0.839154 0.499722 Ga\n0.324973 0.159515 0.747846 Ga\n0.661615 0.321382 0.497606 Ga\n0.336305 0.670717 0.749637 Ga\n0.834307 0.158658 0.748092 Ga\n0.160082 0.824471 0.998101 Ga\n0.179451 0.838284 0.497891 Ga\n0.677130 0.339526 0.313193 N\n0.160903 0.823430 0.313990 N\n0.837694 0.160869 0.063906 N\n0.826356 0.163203 0.563757 N\n0.336952 0.673584 0.563808 N\n0.337353 0.163090 0.563003 N\n0.176881 0.837576 0.814136 N\n0.666747 0.832689 0.313272 N\n0.837578 0.676804 0.063422 N\n0.334183 0.666651 0.063193 N\n0.167303 0.334330 0.812315 N\n0.660979 0.837306 0.814104 N\n0.832548 0.666587 0.553653 O\n0.161468 0.339668 0.302942 O\n0.660466 0.321842 0.804552 O\n0.321195 0.161687 0.054338 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O-Zn",
"density": 5.785339796098253,
"density_atomic": 0.08380130484101266,
"volume": 381.8556293450348,
"volume_molar": 7.186213593481832,
"formula_full": "Zn4 Ga12 N12 O4",
"formula_reduced": "ZnGa3N3O",
"formula_anonymous": "ABC3D3",
"energy": -23.30607723,
"energy_per_atom": -0.7283149134375,
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"energy_uncorrected": -16.22607723,
"band_gap": 1.1263999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0014083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.672000Z",
"spacegroup": 1
}
]
}