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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=18",
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"results": [
{
"id": "mp-1097194",
"created_at": "2022-09-04T14:40:41.721426Z",
"structure_string": "Na1 Sr2 Cd1\n1.0\n-6.965216 7.092508 10.037121\n6.965216 -7.092508 10.037121\n6.965216 7.092508 -10.037121\nNa Sr Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.265388 0.265388 Sr\n0.000000 0.734612 0.734612 Sr\n0.000000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"density": 0.2600782152147767,
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"volume": 1983.3692439104732,
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"formula_full": "Na1 Sr2 Cd1",
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{
"id": "mp-1096475",
"created_at": "2022-09-04T14:45:30.133074Z",
"structure_string": "Ba2 Tl1 Pb1\n1.0\n-6.344516 7.375057 10.578048\n6.344516 -7.375057 10.578048\n6.344516 7.375057 -10.578048\nBa Tl Pb\n2 1 1\ndirect\n0.000000 0.254479 0.254479 Ba\n0.000000 0.745521 0.745521 Ba\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Pb-Tl",
"density": 0.5755645203096054,
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"volume": 1979.836847822267,
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"formula_full": "Ba2 Tl1 Pb1",
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"updated_at": "2021-11-28T01:36:57.697000Z",
"spacegroup": 71
},
{
"id": "mp-1209830",
"created_at": "2022-09-04T14:41:17.344370Z",
"structure_string": "P1 Br2\n1.0\n10.104816 0.000000 0.000000\n0.000000 10.104816 0.000000\n0.000000 0.000000 14.527105\nP Br\n1 2\ndirect\n0.500000 0.500000 0.500000 P\n0.500000 0.500000 0.079361 Br\n0.500000 0.500000 0.920639 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"P",
"Br"
],
"chemical_system": "Br-P",
"density": 0.21357482431456934,
"density_atomic": 0.002022485234085032,
"volume": 1483.3235612507174,
"volume_molar": 297.7594426158767,
"formula_full": "P1 Br2",
"formula_reduced": "PBr2",
"formula_anonymous": "AB2",
"energy": -5.972461340000001,
"energy_per_atom": -1.9908204466666668,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -4.90446134,
"band_gap": 1.7542,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9999403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.727000Z",
"spacegroup": 123
},
{
"id": "mp-1097631",
"created_at": "2022-09-04T14:42:04.257047Z",
"structure_string": "Ba2 Mg1 Tl1\n1.0\n-6.718384 7.199873 10.180575\n6.718384 -7.199873 10.180575\n6.718384 7.199873 -10.180575\nBa Mg Tl\n2 1 1\ndirect\n0.000000 0.259968 0.259968 Ba\n0.000000 0.740032 0.740032 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Tl"
],
"chemical_system": "Ba-Mg-Tl",
"density": 0.4243171338101535,
"density_atomic": 0.002030663830611936,
"volume": 1969.7992054128472,
"volume_molar": 296.56020209830797,
"formula_full": "Ba2 Mg1 Tl1",
"formula_reduced": "Ba2MgTl",
"formula_anonymous": "ABC2",
"energy": -2.74159245,
"energy_per_atom": -0.6853981125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -2.74159245,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.515000Z",
"spacegroup": 71
},
{
"id": "mp-1096276",
"created_at": "2022-09-04T14:39:23.878546Z",
"structure_string": "Ba2 Mg1 Cd1\n1.0\n-6.950984 7.205083 9.826013\n6.950984 -7.205083 9.826013\n6.950984 7.205083 -9.826013\nBa Mg Cd\n2 1 1\ndirect\n0.739462 0.000000 0.739462 Ba\n0.260538 0.000000 0.260538 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Ba-Cd-Mg",
"density": 0.3470236804678305,
"density_atomic": 0.002032064031458528,
"volume": 1968.441908362982,
"volume_molar": 296.3558562511225,
"formula_full": "Ba2 Mg1 Cd1",
"formula_reduced": "Ba2MgCd",
"formula_anonymous": "ABC2",
"energy": -1.30231104,
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"energy_uncorrected": -1.30231104,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.9998504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.109000Z",
"spacegroup": 71
},
{
"id": "mp-1095925",
"created_at": "2022-09-04T14:43:23.984655Z",
"structure_string": "Ba1 Ca1 Mg2\n1.0\n-6.997653 7.122970 9.858401\n6.997653 -7.122970 9.858401\n6.997653 7.122970 -9.858401\nBa Ca Mg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.245361 0.000000 0.245361 Mg\n0.754639 0.000000 0.754639 Mg\n",
"nsites": 4,
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"elements": [
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"Ca",
"Mg"
],
"chemical_system": "Ba-Ca-Mg",
"density": 0.19094415626185626,
"density_atomic": 0.002035073046843284,
"volume": 1965.5314123513276,
"volume_molar": 295.9176708345325,
"formula_full": "Ba1 Ca1 Mg2",
"formula_reduced": "BaCaMg2",
"formula_anonymous": "ABC2",
"energy": -1.35665772,
"energy_per_atom": -0.33916443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.35665772,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0987728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.756000Z",
"spacegroup": 71
},
{
"id": "mp-1095781",
"created_at": "2022-09-04T14:43:01.198516Z",
"structure_string": "Ba2 Mg1 In1\n1.0\n-7.119667 7.256252 9.501031\n7.119667 -7.256252 9.501031\n7.119667 7.256252 -9.501031\nBa Mg In\n2 1 1\ndirect\n0.732615 0.000000 0.732615 Ba\n0.267385 0.000000 0.267385 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"In"
],
"chemical_system": "Ba-In-Mg",
"density": 0.3499553839748595,
"density_atomic": 0.002037310515320815,
"volume": 1963.3727749989648,
"volume_molar": 295.5926803848893,
"formula_full": "Ba2 Mg1 In1",
"formula_reduced": "Ba2MgIn",
"formula_anonymous": "ABC2",
"energy": -3.14161037,
"energy_per_atom": -0.7854025925,
"energy_above_hull": null,
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"energy_uncorrected": -3.14161037,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.673000Z",
"spacegroup": 71
},
{
"id": "mp-1207325",
"created_at": "2022-09-04T14:43:18.321111Z",
"structure_string": "Yb2 S2 Br2\n1.0\n10.886035 0.000000 0.000000\n0.000000 13.595534 0.000000\n0.000000 0.000000 19.805232\nYb S Br\n2 2 2\ndirect\n0.500000 0.500000 0.174426 Yb\n0.500000 0.500000 0.825574 Yb\n0.500000 0.500000 0.051259 S\n0.500000 0.500000 0.948741 S\n0.500000 0.500000 0.693438 Br\n0.500000 0.500000 0.306562 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"S",
"Br"
],
"chemical_system": "Br-S-Yb",
"density": 0.32291761539842817,
"density_atomic": 0.0020469409750059567,
"volume": 2931.2032311935814,
"volume_molar": 294.20197424024286,
"formula_full": "Yb2 S2 Br2",
"formula_reduced": "YbSBr",
"formula_anonymous": "ABC",
"energy": -20.65410792,
"energy_per_atom": -3.44235132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -18.58010792,
"band_gap": 1.7925999999999995,
"is_gap_direct": false,
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"total_magnetization": 0.000177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.404000Z",
"spacegroup": 47
},
{
"id": "mp-1093931",
"created_at": "2022-09-04T14:41:00.215002Z",
"structure_string": "Ba2 Cd1 Ag1\n1.0\n-6.961103 7.128764 9.828739\n6.961103 -7.128764 9.828739\n6.961103 7.128764 -9.828739\nBa Cd Ag\n2 1 1\ndirect\n0.766302 0.000000 0.766302 Ba\n0.233698 0.000000 0.233698 Ba\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Ag"
],
"chemical_system": "Ag-Ba-Cd",
"density": 0.4212555088935082,
"density_atomic": 0.0020502645378073833,
"volume": 1950.9677537893353,
"volume_molar": 293.72506078851,
"formula_full": "Ba2 Cd1 Ag1",
"formula_reduced": "Ba2CdAg",
"formula_anonymous": "ABC2",
"energy": -3.34931346,
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"band_gap": 0.3205,
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"total_magnetization": 1.000772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.348000Z",
"spacegroup": 71
},
{
"id": "mp-1096746",
"created_at": "2022-09-04T14:43:41.609278Z",
"structure_string": "Li2 Sc1 Tl1\n1.0\n-6.561858 7.275677 10.214323\n6.561858 -7.275677 10.214323\n6.561858 7.275677 -10.214323\nLi Sc Tl\n2 1 1\ndirect\n0.000000 0.258233 0.258233 Li\n0.000000 0.741767 0.741767 Li\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"Sc",
"Tl"
],
"chemical_system": "Li-Sc-Tl",
"density": 0.22407848784415435,
"density_atomic": 0.002050643540919159,
"volume": 1950.6071729107448,
"volume_molar": 293.67077406835415,
"formula_full": "Li2 Sc1 Tl1",
"formula_reduced": "Li2ScTl",
"formula_anonymous": "ABC2",
"energy": -5.93120139,
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"energy_uncorrected": -5.93120139,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:13.798000Z",
"spacegroup": 71
},
{
"id": "mp-1095977",
"created_at": "2022-09-04T14:45:22.005078Z",
"structure_string": "Ba2 Li1 Cd1\n1.0\n-6.867201 7.239496 9.767377\n6.867201 -7.239496 9.767377\n6.867201 7.239496 -9.767377\nBa Li Cd\n2 1 1\ndirect\n0.742678 0.000000 0.742678 Ba\n0.257322 0.000000 0.257322 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
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"density": 0.33684173757418245,
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"volume": 1942.3434880326008,
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"formula_full": "Ba2 Li1 Cd1",
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"energy": -2.02714608,
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"updated_at": "2021-11-28T01:37:05.828000Z",
"spacegroup": 71
},
{
"id": "mp-1097672",
"created_at": "2022-09-04T14:46:17.481860Z",
"structure_string": "Cs2 Hg1 Te1\n1.0\n-6.813197 7.486997 9.517215\n6.813197 -7.486997 9.517215\n6.813197 7.486997 -9.517215\nCs Hg Te\n2 1 1\ndirect\n0.220527 0.000000 0.220527 Cs\n0.779473 0.000000 0.779473 Cs\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cs-Hg-Te",
"density": 0.5079345161821781,
"density_atomic": 0.0020598306398527393,
"volume": 1941.9072241230313,
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"formula_full": "Cs2 Hg1 Te1",
"formula_reduced": "Cs2HgTe",
"formula_anonymous": "ABC2",
"energy": -6.20736386,
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"energy_above_hull": null,
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"energy_uncorrected": -5.78536386,
"band_gap": 0.9072999999999998,
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"updated_at": "2021-11-28T01:37:30.118000Z",
"spacegroup": 71
}
]
}