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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=14",
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"results": [
{
"id": "mp-1097658",
"created_at": "2022-09-04T14:44:09.740267Z",
"structure_string": "Ba1 Na2 Sr1\n1.0\n-7.484931 7.808815 10.604926\n7.484931 -7.808815 10.604926\n7.484931 7.808815 -10.604926\nBa Na Sr\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.246913 0.000000 0.246913 Na\n0.753087 0.000000 0.753087 Na\n0.000000 0.000000 0.000000 Sr\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Na-Sr",
"density": 0.18145129703615767,
"density_atomic": 0.0016133159313544878,
"volume": 2479.3655862814976,
"volume_molar": 373.2772139021776,
"formula_full": "Ba1 Na2 Sr1",
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"updated_at": "2021-11-28T01:36:26.066000Z",
"spacegroup": 71
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{
"id": "mp-1185885",
"created_at": "2022-09-04T14:45:31.361853Z",
"structure_string": "Mg1 Hg5\n1.0\n3.708060 0.000000 0.000000\n-1.854030 3.211274 0.000000\n0.000000 0.000000 13.158086\nMg Hg\n1 5\ndirect\n0.666668 0.333334 0.833334 Mg\n0.666668 0.333334 0.159667 Hg\n0.000000 0.000000 0.333333 Hg\n0.666668 0.333334 0.507000 Hg\n0.000000 0.000000 0.681853 Hg\n0.000000 0.000000 0.984813 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Hg"
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"chemical_system": "Hg-Mg",
"density": 10.887057704006876,
"density_atomic": 0.03829432457087819,
"volume": 156.68118101664703,
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"formula_full": "Mg1 Hg5",
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"formula_anonymous": "AB5",
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.734000Z",
"spacegroup": 187
},
{
"id": "mp-1095995",
"created_at": "2022-09-04T14:40:56.137544Z",
"structure_string": "Na1 Tl1 Hg2\n1.0\n-5.949219 6.021277 8.548806\n5.949219 -6.021277 8.548806\n5.949219 6.021277 -8.548806\nNa Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Tl\n0.248512 0.000000 0.248512 Hg\n0.751488 0.000000 0.751488 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Tl",
"Hg"
],
"chemical_system": "Hg-Na-Tl",
"density": 0.8520734493816344,
"density_atomic": 0.0032654720834860017,
"volume": 1224.9377418440108,
"volume_molar": 184.4186875905294,
"formula_full": "Na1 Tl1 Hg2",
"formula_reduced": "NaTlHg2",
"formula_anonymous": "ABC2",
"energy": -2.1491958,
"energy_per_atom": -0.53729895,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.1491958,
"band_gap": 0.0341,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.299000Z",
"spacegroup": 71
},
{
"id": "mp-1095761",
"created_at": "2022-09-04T14:41:10.940089Z",
"structure_string": "Li1 Mg1 Zn2\n1.0\n-5.582149 5.604890 7.895334\n5.582149 -5.604890 7.895334\n5.582149 5.604890 -7.895334\nLi Mg Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Mg\n0.241277 0.000000 0.241277 Zn\n0.758723 0.000000 0.758723 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Zn"
],
"chemical_system": "Li-Mg-Zn",
"density": 0.2723558040525309,
"density_atomic": 0.004048190811961016,
"volume": 988.095716284265,
"volume_molar": 148.7612871954217,
"formula_full": "Li1 Mg1 Zn2",
"formula_reduced": "LiMgZn2",
"formula_anonymous": "ABC2",
"energy": -2.14937922,
"energy_per_atom": -0.537344805,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.14937922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.084000Z",
"spacegroup": 71
},
{
"id": "mp-1096545",
"created_at": "2022-09-04T14:44:31.210892Z",
"structure_string": "Li1 Mg2 Cd1\n1.0\n-5.931944 6.008799 8.387754\n5.931944 -6.008799 8.387754\n5.931944 6.008799 -8.387754\nLi Mg Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.751290 0.000000 0.751290 Mg\n0.248710 0.000000 0.248710 Mg\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Cd"
],
"chemical_system": "Cd-Li-Mg",
"density": 0.2332221204008171,
"density_atomic": 0.0033447956987526996,
"volume": 1195.8876894907605,
"volume_molar": 180.0450999816133,
"formula_full": "Li1 Mg2 Cd1",
"formula_reduced": "LiMg2Cd",
"formula_anonymous": "ABC2",
"energy": -2.15953473,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.15953473,
"band_gap": 0.0643,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.214000Z",
"spacegroup": 71
},
{
"id": "mp-1096121",
"created_at": "2022-09-04T14:45:14.248876Z",
"structure_string": "K1 Tl1 Hg2\n1.0\n-6.225479 6.437354 8.494041\n6.225479 -6.437354 8.494041\n6.225479 6.437354 -8.494041\nK Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Tl\n0.259780 0.000000 0.259780 Hg\n0.740220 0.000000 0.740220 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tl",
"Hg"
],
"chemical_system": "Hg-K-Tl",
"density": 0.7861879628033146,
"density_atomic": 0.0029376867351524325,
"volume": 1361.6155705562137,
"volume_molar": 204.9960156724308,
"formula_full": "K1 Tl1 Hg2",
"formula_reduced": "KTlHg2",
"formula_anonymous": "ABC2",
"energy": -2.17041384,
"energy_per_atom": -0.54260346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.17041384,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.1652586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.141000Z",
"spacegroup": 71
},
{
"id": "mp-1097085",
"created_at": "2022-09-04T14:40:24.763821Z",
"structure_string": "Na2 Sr1 Ca1\n1.0\n-7.244435 7.387244 10.266966\n7.244435 -7.387244 10.266966\n7.244435 7.387244 -10.266966\nNa Sr Ca\n2 1 1\ndirect\n0.754228 0.000000 0.754228 Na\n0.245772 0.000000 0.245772 Na\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Sr",
"Ca"
],
"chemical_system": "Ca-Na-Sr",
"density": 0.13122109989924757,
"density_atomic": 0.0018199980057303224,
"volume": 2197.8046060522433,
"volume_molar": 330.8872175155739,
"formula_full": "Na2 Sr1 Ca1",
"formula_reduced": "Na2SrCa",
"formula_anonymous": "ABC2",
"energy": -2.17382391,
"energy_per_atom": -0.5434559775,
"energy_above_hull": null,
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"energy_uncorrected": -2.17382391,
"band_gap": 0.3722999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0001157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.992000Z",
"spacegroup": 71
},
{
"id": "mp-1185887",
"created_at": "2022-09-04T14:46:13.005342Z",
"structure_string": "Mg1 Hg5\n1.0\n3.037677 -5.261411 0.000000\n3.037677 5.261411 0.000000\n0.000000 0.000000 4.856729\nMg Hg\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.689762 0.500000 Hg\n0.689762 0.000000 0.500000 Hg\n0.310238 0.310238 0.500000 Hg\n0.666667 0.333333 0.000000 Hg\n0.333333 0.666667 0.000000 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.987772864360347,
"density_atomic": 0.0386485818132518,
"volume": 155.24502371113456,
"volume_molar": 15.581789751299832,
"formula_full": "Mg1 Hg5",
"formula_reduced": "MgHg5",
"formula_anonymous": "AB5",
"energy": -3.27526193,
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"energy_above_hull": null,
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"energy_uncorrected": -3.27526193,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0031264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.422000Z",
"spacegroup": 189
},
{
"id": "mp-972892",
"created_at": "2022-09-04T14:48:18.444757Z",
"structure_string": "Mg1 Hg5\n1.0\n1.790345 -8.479789 0.000000\n1.790345 8.479789 0.000000\n0.000000 0.000000 5.076391\nMg Hg\n1 5\ndirect\n0.779523 0.220477 0.500000 Mg\n0.325575 0.674425 0.000000 Hg\n0.666238 0.333762 0.000000 Hg\n0.001216 0.998784 0.000000 Hg\n0.439790 0.560210 0.500000 Hg\n0.120989 0.879011 0.500000 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-Mg",
"density": 11.066760885315237,
"density_atomic": 0.038926415640709575,
"volume": 154.13697617011388,
"volume_molar": 15.470576113619858,
"formula_full": "Mg1 Hg5",
"formula_reduced": "MgHg5",
"formula_anonymous": "AB5",
"energy": -3.27679059,
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"energy_uncorrected": -3.27679059,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 3.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.836000Z",
"spacegroup": 38
},
{
"id": "mp-981382",
"created_at": "2022-09-04T14:47:04.829634Z",
"structure_string": "Mg1 Hg5\n1.0\n5.810830 -2.804494 0.000000\n5.810830 2.804494 0.000000\n4.457290 0.000000 4.665136\nMg Hg\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.157750 0.842250 0.500000 Hg\n0.500000 0.157750 0.842250 Hg\n0.842250 0.500000 0.157750 Hg\n0.661910 0.661910 0.661910 Hg\n0.338090 0.338090 0.338090 Hg\n",
"nsites": 6,
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"elements": [
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"Hg"
],
"chemical_system": "Hg-Mg",
"density": 11.21864411730014,
"density_atomic": 0.0394606523408938,
"volume": 152.05019795838726,
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"formula_full": "Mg1 Hg5",
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"energy": -3.2955269000000005,
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"energy_uncorrected": -3.2955269000000005,
"band_gap": 0.0,
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"total_magnetization": 0.0001459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.768000Z",
"spacegroup": 155
},
{
"id": "mp-1093601",
"created_at": "2022-09-04T14:43:57.068834Z",
"structure_string": "Li1 Ca2 Zn1\n1.0\n-6.213066 6.668243 8.793188\n6.213066 -6.668243 8.793188\n6.213066 6.668243 -8.793188\nLi Ca Zn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.744963 0.000000 0.744963 Ca\n0.255037 0.000000 0.255037 Ca\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
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"elements": [
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"Ca",
"Zn"
],
"chemical_system": "Ca-Li-Zn",
"density": 0.17378500196334226,
"density_atomic": 0.0027449614943983614,
"volume": 1457.2153409666378,
"volume_molar": 219.38889752331218,
"formula_full": "Li1 Ca2 Zn1",
"formula_reduced": "LiCa2Zn",
"formula_anonymous": "ABC2",
"energy": -2.20816651,
"energy_per_atom": -0.5520416275,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -2.20816651,
"band_gap": 0.0,
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"total_magnetization": 0.1956699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.144000Z",
"spacegroup": 71
},
{
"id": "mp-1096333",
"created_at": "2022-09-04T14:39:21.002481Z",
"structure_string": "Ba1 Na2 Ca1\n1.0\n-7.450149 7.615814 10.547823\n7.450149 -7.615814 10.547823\n7.450149 7.615814 -10.547823\nBa Na Ca\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.238419 0.000000 0.238419 Na\n0.761581 0.000000 0.761581 Na\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
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"elements": [
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"Ca"
],
"chemical_system": "Ba-Ca-Na",
"density": 0.15495232453646685,
"density_atomic": 0.0016709208538524553,
"volume": 2393.8895674068867,
"volume_molar": 360.4084984704945,
"formula_full": "Ba1 Na2 Ca1",
"formula_reduced": "BaNa2Ca",
"formula_anonymous": "ABC2",
"energy": -2.21832667,
"energy_per_atom": -0.5545816675,
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"energy_uncorrected": -2.21832667,
"band_gap": 0.2224000000000001,
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"is_magnetic": false,
"total_magnetization": 9.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.421000Z",
"spacegroup": 71
}
]
}