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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=11452",
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"results": [
{
"id": "mp-989520",
"created_at": "2022-09-04T14:41:24.311190Z",
"structure_string": "Rb2 Na1 Bi1 Cl6\n1.0\n0.000000 5.476023 5.476023\n5.476023 0.000000 5.476023\n5.476023 5.476023 0.000000\nRb Na Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.752236 0.247764 0.247764 Cl\n0.247764 0.247764 0.752236 Cl\n0.247764 0.752236 0.752236 Cl\n0.247764 0.752236 0.247764 Cl\n0.752236 0.247764 0.752236 Cl\n0.752236 0.752236 0.247764 Cl\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Bi-Cl-Na-Rb",
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"formula_full": "Rb2 Na1 Bi1 Cl6",
"formula_reduced": "Rb2NaBiCl6",
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"spacegroup": 225
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{
"id": "mp-1111445",
"created_at": "2022-09-04T14:41:24.386305Z",
"structure_string": "Na3 Ga1 Cl6\n1.0\n0.000000 5.063210 5.063210\n5.063210 0.000000 5.063210\n5.063210 5.063210 0.000000\nNa Ga Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.765272 0.234728 0.234728 Cl\n0.234728 0.234728 0.765272 Cl\n0.234728 0.765272 0.765272 Cl\n0.234728 0.765272 0.234728 Cl\n0.765272 0.234728 0.765272 Cl\n0.765272 0.765272 0.234728 Cl\n",
"nsites": 10,
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"elements": [
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"Ga",
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],
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"density": 2.2477902183326224,
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"volume": 259.6018702346283,
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"formula_full": "Na3 Ga1 Cl6",
"formula_reduced": "Na3GaCl6",
"formula_anonymous": "AB3C6",
"energy": -35.59503994,
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"updated_at": "2021-11-28T01:35:15.357000Z",
"spacegroup": 225
},
{
"id": "mp-1192963",
"created_at": "2022-09-04T14:41:24.453761Z",
"structure_string": "Ce6 Mg23 P1\n1.0\n0.000000 7.236455 7.236455\n7.236455 0.000000 7.236455\n7.236455 7.236455 0.000000\nCe Mg P\n6 23 1\ndirect\n0.801151 0.801151 0.198849 Ce\n0.198849 0.801151 0.198849 Ce\n0.801151 0.198849 0.198849 Ce\n0.198849 0.198849 0.801151 Ce\n0.801151 0.198849 0.801151 Ce\n0.198849 0.801151 0.801151 Ce\n0.829537 0.829537 0.511388 Mg\n0.829537 0.511388 0.829537 Mg\n0.511388 0.829537 0.829537 Mg\n0.829537 0.829537 0.829537 Mg\n0.170463 0.170463 0.488612 Mg\n0.170463 0.488612 0.170463 Mg\n0.488612 0.170463 0.170463 Mg\n0.170463 0.170463 0.170463 Mg\n0.620562 0.620562 0.138314 Mg\n0.620562 0.138314 0.620562 Mg\n0.138314 0.620562 0.620562 Mg\n0.620562 0.620562 0.620562 Mg\n0.379438 0.379438 0.861686 Mg\n0.379438 0.861686 0.379438 Mg\n0.861686 0.379438 0.379438 Mg\n0.379438 0.379438 0.379438 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Mg",
"P"
],
"chemical_system": "Ce-Mg-P",
"density": 3.134624011610731,
"density_atomic": 0.03958345164953794,
"volume": 757.8924714704659,
"volume_molar": 15.2137838137981,
"formula_full": "Ce6 Mg23 P1",
"formula_reduced": "Ce6Mg23P",
"formula_anonymous": "AB6C23",
"energy": -81.57200698,
"energy_per_atom": -2.7190668993333333,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:17.512000Z",
"spacegroup": 225
},
{
"id": "mp-866142",
"created_at": "2022-09-04T14:41:31.370304Z",
"structure_string": "Ti1 Ga1 Ir2\n1.0\n0.000000 3.089704 3.089704\n3.089704 0.000000 3.089704\n3.089704 3.089704 0.000000\nTi Ga Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 4,
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"elements": [
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"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Ti",
"density": 14.131652717461083,
"density_atomic": 0.067807755697255,
"volume": 58.99030219874876,
"volume_molar": 8.881197582895062,
"formula_full": "Ti1 Ga1 Ir2",
"formula_reduced": "TiGaIr2",
"formula_anonymous": "ABC2",
"energy": -31.33057387,
"energy_per_atom": -7.8326434675,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -31.33057387,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.419000Z",
"spacegroup": 225
},
{
"id": "mp-45",
"created_at": "2022-09-04T14:41:24.567545Z",
"structure_string": "Ca1\n1.0\n0.000000 2.753685 2.753685\n2.753685 0.000000 2.753685\n2.753685 2.753685 0.000000\nCa\n1\ndirect\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 1,
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"elements": [
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"chemical_system": "Ca",
"density": 1.5936111734899185,
"density_atomic": 0.023945682935230226,
"volume": 41.76118103229138,
"volume_molar": 25.14917104803008,
"formula_full": "Ca1",
"formula_reduced": "Ca",
"formula_anonymous": "A",
"energy": -2.00559988,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -2.00559988,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.206000Z",
"spacegroup": 225
},
{
"id": "mp-1187092",
"created_at": "2022-09-04T14:41:24.617397Z",
"structure_string": "Sr2 Mg1 Tl1\n1.0\n0.000000 4.117663 4.117663\n4.117663 0.000000 4.117663\n4.117663 4.117663 0.000000\nSr Mg Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Tl"
],
"chemical_system": "Mg-Sr-Tl",
"density": 4.803645874233384,
"density_atomic": 0.028646897606158,
"volume": 139.63117594765833,
"volume_molar": 21.02196490102812,
"formula_full": "Sr2 Mg1 Tl1",
"formula_reduced": "Sr2MgTl",
"formula_anonymous": "ABC2",
"energy": -8.35342139,
"energy_per_atom": -2.0883553475,
"energy_above_hull": null,
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"energy_uncorrected": -8.35342139,
"band_gap": 0.0,
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"total_magnetization": 0.0015086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.545000Z",
"spacegroup": 225
},
{
"id": "mp-1111737",
"created_at": "2022-09-04T14:41:24.688807Z",
"structure_string": "Na2 Li1 Y1 Br6\n1.0\n0.000000 5.462164 5.462164\n5.462164 0.000000 5.462164\n5.462164 5.462164 0.000000\nNa Li Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.746017 0.253983 0.253983 Br\n0.253983 0.253983 0.746017 Br\n0.253983 0.746017 0.746017 Br\n0.253983 0.746017 0.253983 Br\n0.746017 0.253983 0.746017 Br\n0.746017 0.746017 0.253983 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Y",
"Br"
],
"chemical_system": "Br-Li-Na-Y",
"density": 3.165130117641063,
"density_atomic": 0.030681444148337917,
"volume": 325.9298992463405,
"volume_molar": 19.6279573115408,
"formula_full": "Na2 Li1 Y1 Br6",
"formula_reduced": "Na2LiYBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.72174051,
"energy_per_atom": -3.9721740509999997,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:19.883000Z",
"spacegroup": 225
},
{
"id": "mp-974810",
"created_at": "2022-09-04T14:41:33.257219Z",
"structure_string": "Rb3 Ru1\n1.0\n0.000000 4.519701 4.519701\n4.519701 0.000000 4.519701\n4.519701 4.519701 0.000000\nRb Ru\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Rb-Ru",
"density": 3.2146501641779355,
"density_atomic": 0.021662116162519195,
"volume": 184.6541662869017,
"volume_molar": 27.800334532504213,
"formula_full": "Rb3 Ru1",
"formula_reduced": "Rb3Ru",
"formula_anonymous": "AB3",
"energy": -7.7662488,
"energy_per_atom": -1.9415622,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:09.301000Z",
"spacegroup": 225
},
{
"id": "mp-866071",
"created_at": "2022-09-04T14:41:24.752432Z",
"structure_string": "Mg1 Ta1 Os2\n1.0\n0.000000 3.148364 3.148364\n3.148364 0.000000 3.148364\n3.148364 3.148364 0.000000\nMg Ta Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
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"volume": 62.4144013170169,
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"formula_full": "Mg1 Ta1 Os2",
"formula_reduced": "MgTaOs2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:24.538000Z",
"spacegroup": 225
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{
"id": "mp-1185391",
"created_at": "2022-09-04T14:41:24.759339Z",
"structure_string": "Li1 Pr2 Al1\n1.0\n0.000000 3.786321 3.786321\n3.786321 0.000000 3.786321\n3.786321 3.786321 0.000000\nLi Pr Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
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"volume": 108.56311254384151,
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"formula_full": "Li1 Pr2 Al1",
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"energy": -15.96737282,
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{
"id": "mp-983229",
"created_at": "2022-09-04T14:41:25.208581Z",
"structure_string": "Pm2 Zn1 Rh1\n1.0\n0.000000 3.592382 3.592382\n3.592382 0.000000 3.592382\n3.592382 3.592382 0.000000\nPm Zn Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"density": 8.207958735090015,
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"volume": 92.72087696855354,
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"formula_full": "Pm2 Zn1 Rh1",
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"energy": -20.12253349,
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"updated_at": "2021-11-28T01:35:18.574000Z",
"spacegroup": 225
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{
"id": "mp-1114070",
"created_at": "2022-09-04T14:41:24.809861Z",
"structure_string": "Cs2 Ta1 Ag1 F6\n1.0\n0.000000 5.258372 5.258372\n5.258372 0.000000 5.258372\n5.258372 5.258372 0.000000\nCs Ta Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ag\n0.816759 0.816759 0.183241 F\n0.816759 0.183241 0.183241 F\n0.183241 0.183241 0.816759 F\n0.816759 0.183241 0.816759 F\n0.183241 0.816759 0.183241 F\n0.183241 0.816759 0.816759 F\n",
"nsites": 10,
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"elements": [
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"density": 3.818060958480615,
"density_atomic": 0.03438872578998162,
"volume": 290.79297852068936,
"volume_molar": 17.51196248671248,
"formula_full": "Cs2 Ta1 Ag1 F6",
"formula_reduced": "Cs2TaAgF6",
"formula_anonymous": "ABC2D6",
"energy": -55.44999289,
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"updated_at": "2021-11-28T01:35:21.702000Z",
"spacegroup": 225
}
]
}