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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=12191",
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"results": [
{
"id": "mp-1183488",
"created_at": "2022-09-04T14:46:17.268932Z",
"structure_string": "Ca1 Ac1 Mg2\n1.0\n0.000000 4.052136 4.052136\n4.052136 0.000000 4.052136\n4.052136 4.052136 0.000000\nCa Ac Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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"volume": 133.07057532814378,
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"formula_full": "Ca1 Ac1 Mg2",
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{
"id": "mp-985450",
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"structure_string": "Ca1 Ac1 In2\n1.0\n0.000000 4.011272 4.011272\n4.011272 0.000000 4.011272\n4.011272 4.011272 0.000000\nCa Ac In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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"chemical_system": "Ac-Ca-In",
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"formula_full": "Ca1 Ac1 In2",
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"updated_at": "2021-11-28T01:37:25.078000Z",
"spacegroup": 225
},
{
"id": "mp-865173",
"created_at": "2022-09-04T14:48:08.467184Z",
"structure_string": "Ca1 Ac1 Hg2\n1.0\n0.000000 3.945875 3.945875\n3.945875 0.000000 3.945875\n3.945875 3.945875 0.000000\nCa Ac Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"Ac",
"Hg"
],
"chemical_system": "Ac-Ca-Hg",
"density": 9.030947104710636,
"density_atomic": 0.03255367518501921,
"volume": 122.8739912549336,
"volume_molar": 18.499111777005478,
"formula_full": "Ca1 Ac1 Hg2",
"formula_reduced": "CaAcHg2",
"formula_anonymous": "ABC2",
"energy": -8.95463387,
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"energy_uncorrected": -8.95463387,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.047000Z",
"spacegroup": 225
},
{
"id": "mp-1183472",
"created_at": "2022-09-04T14:48:06.580656Z",
"structure_string": "Ca1 Ac1 Ga2\n1.0\n0.000000 3.822888 3.822888\n3.822888 0.000000 3.822888\n3.822888 3.822888 0.000000\nCa Ac Ga\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n",
"nsites": 4,
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"elements": [
"Ca",
"Ac",
"Ga"
],
"chemical_system": "Ac-Ca-Ga",
"density": 6.0413023047837475,
"density_atomic": 0.035797712180036446,
"volume": 111.73898432064345,
"volume_molar": 16.822697298958694,
"formula_full": "Ca1 Ac1 Ga2",
"formula_reduced": "CaAcGa2",
"formula_anonymous": "ABC2",
"energy": -13.98388313,
"energy_per_atom": -3.4959707825,
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"energy_uncorrected": -13.98388313,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.570000Z",
"spacegroup": 225
},
{
"id": "mp-983567",
"created_at": "2022-09-04T14:46:20.033877Z",
"structure_string": "Ca2 Ac6\n1.0\n3.999572 -6.927461 0.000000\n3.999572 6.927461 0.000000\n0.000000 0.000000 6.421881\nCa Ac\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.166998 0.333995 0.250000 Ac\n0.666005 0.833002 0.250000 Ac\n0.166998 0.833002 0.250000 Ac\n0.833002 0.666005 0.750000 Ac\n0.333995 0.166998 0.750000 Ac\n0.833002 0.166998 0.750000 Ac\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ac-Ca",
"density": 6.7294795931491125,
"density_atomic": 0.022480715465176507,
"volume": 355.860560238499,
"volume_molar": 26.78802980860875,
"formula_full": "Ca2 Ac6",
"formula_reduced": "CaAc3",
"formula_anonymous": "AB3",
"energy": -28.26350042,
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"energy_uncorrected": -28.26350042,
"band_gap": 0.0,
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"total_magnetization": 0.8613122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.355000Z",
"spacegroup": 194
},
{
"id": "mp-1183486",
"created_at": "2022-09-04T14:48:15.199577Z",
"structure_string": "Ca3 Ac1\n1.0\n0.000000 4.382544 4.382544\n4.382544 0.000000 4.382544\n4.382544 4.382544 0.000000\nCa Ac\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ac\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Ac"
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"chemical_system": "Ac-Ca",
"density": 3.425015095616398,
"density_atomic": 0.023760257368869046,
"volume": 168.34834479700731,
"volume_molar": 25.34543572701479,
"formula_full": "Ca3 Ac1",
"formula_reduced": "Ca3Ac",
"formula_anonymous": "AB3",
"energy": -9.90892842,
"energy_per_atom": -2.477232105,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -9.90892842,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0233775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.001000Z",
"spacegroup": 225
},
{
"id": "mp-1207297",
"created_at": "2022-09-04T14:40:21.555469Z",
"structure_string": "Ac2 Br2 O1\n1.0\n4.612940 0.000000 0.000000\n0.000000 4.612940 0.000000\n0.000000 0.000000 13.991829\nAc Br O\n2 2 1\ndirect\n0.500000 0.500000 0.159831 Ac\n0.500000 0.500000 0.840169 Ac\n0.500000 0.500000 0.638283 Br\n0.500000 0.500000 0.361717 Br\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ac",
"Br",
"O"
],
"chemical_system": "Ac-Br-O",
"density": 3.5125843022531993,
"density_atomic": 0.016793449161477993,
"volume": 297.73514374101035,
"volume_molar": 35.86005889614395,
"formula_full": "Ac2 Br2 O1",
"formula_reduced": "Ac2Br2O",
"formula_anonymous": "AB2C2",
"energy": -23.76456896,
"energy_per_atom": -4.752913791999999,
"energy_above_hull": null,
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"energy_uncorrected": -23.07756896,
"band_gap": 0.2005999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.664000Z",
"spacegroup": 123
},
{
"id": "mp-30274",
"created_at": "2022-09-04T14:45:38.202642Z",
"structure_string": "Ac2 Br2 O2\n1.0\n4.310625 0.000000 0.000000\n0.000000 4.310625 0.000000\n0.000000 0.000000 7.697091\nAc Br O\n2 2 2\ndirect\n0.000000 0.500000 0.837088 Ac\n0.500000 0.000000 0.162912 Ac\n0.500000 0.000000 0.636554 Br\n0.000000 0.500000 0.363446 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"elements": [
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"O"
],
"chemical_system": "Ac-Br-O",
"density": 7.497985622009112,
"density_atomic": 0.04195117627853958,
"volume": 143.02340320953866,
"volume_molar": 14.35511776836796,
"formula_full": "Ac2 Br2 O2",
"formula_reduced": "AcBrO",
"formula_anonymous": "ABC",
"energy": -41.78928088,
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"energy_above_hull": null,
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"energy_uncorrected": -39.34728088,
"band_gap": 4.241,
"is_gap_direct": true,
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"total_magnetization": 1.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.135000Z",
"spacegroup": 129
},
{
"id": "mp-1183119",
"created_at": "2022-09-04T14:39:17.134192Z",
"structure_string": "Ac6 Br2\n1.0\n3.970873 -6.877754 0.000000\n3.970873 6.877754 0.000000\n0.000000 0.000000 5.857292\nAc Br\n6 2\ndirect\n0.170874 0.341747 0.250000 Ac\n0.658253 0.829126 0.250000 Ac\n0.170874 0.829126 0.250000 Ac\n0.829126 0.658253 0.750000 Ac\n0.341747 0.170874 0.750000 Ac\n0.829126 0.170874 0.750000 Ac\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ac-Br",
"density": 7.898587871097114,
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"volume": 319.9333446819538,
"volume_molar": 24.083545443654046,
"formula_full": "Ac6 Br2",
"formula_reduced": "Ac3Br",
"formula_anonymous": "AB3",
"energy": -30.00682418,
"energy_per_atom": -3.7508530225,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:34.813000Z",
"spacegroup": 194
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{
"id": "mp-27972",
"created_at": "2022-09-04T14:45:19.280994Z",
"structure_string": "Ac2 Br6\n1.0\n4.125813 -7.146117 0.000000\n4.125813 7.146117 0.000000\n0.000000 0.000000 4.718979\nAc Br\n2 6\ndirect\n0.666667 0.333333 0.750000 Ac\n0.333333 0.666667 0.250000 Ac\n0.611294 0.697857 0.750000 Br\n0.913438 0.611294 0.250000 Br\n0.388706 0.302143 0.250000 Br\n0.086562 0.388706 0.750000 Br\n0.302143 0.913438 0.750000 Br\n0.697857 0.086562 0.250000 Br\n",
"nsites": 8,
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"formula_full": "Ac2 Br6",
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"energy": -38.02018253,
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"updated_at": "2021-11-28T01:37:01.919000Z",
"spacegroup": 176
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{
"id": "mp-1183052",
"created_at": "2022-09-04T14:46:57.260340Z",
"structure_string": "Ac1 B1 O3\n1.0\n3.721668 0.000000 0.000000\n0.000000 3.721668 0.000000\n0.000000 0.000000 3.721668\nAc B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"volume": 51.54812640786059,
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"formula_full": "Ac1 B1 O3",
"formula_reduced": "AcBO3",
"formula_anonymous": "ABC3",
"energy": -38.02139757,
"energy_per_atom": -7.604279514,
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"updated_at": "2021-11-28T01:37:51.999000Z",
"spacegroup": 221
},
{
"id": "mp-1183364",
"created_at": "2022-09-04T14:46:56.389414Z",
"structure_string": "Ba2 Ac6\n1.0\n4.120202 -7.136399 0.000000\n4.120202 7.136399 0.000000\n0.000000 0.000000 6.589075\nBa Ac\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.161999 0.323997 0.250000 Ac\n0.676003 0.838001 0.250000 Ac\n0.161999 0.838001 0.250000 Ac\n0.838001 0.676003 0.750000 Ac\n0.323997 0.161999 0.750000 Ac\n0.838001 0.161999 0.750000 Ac\n",
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"elements": [
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"chemical_system": "Ac-Ba",
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"volume": 387.48248730159133,
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"formula_full": "Ba2 Ac6",
"formula_reduced": "BaAc3",
"formula_anonymous": "AB3",
"energy": -27.72948631,
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"updated_at": "2021-11-28T01:37:48.302000Z",
"spacegroup": 194
}
]
}