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{
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"results": [
{
"id": "mp-1402707",
"created_at": "2022-09-04T14:46:35.814681Z",
"structure_string": "Mg4 Mn2 N4\n1.0\n2.172153 5.006090 0.000000\n-2.172153 5.006090 0.000000\n0.000000 2.785503 5.520510\nMg Mn N\n4 2 4\ndirect\n0.326937 0.326937 0.597635 Mg\n0.673063 0.673063 0.402365 Mg\n0.978069 0.978069 0.749715 Mg\n0.021931 0.021931 0.250285 Mg\n0.636508 0.636508 0.877368 Mn\n0.363492 0.363492 0.122632 Mn\n0.819495 0.819495 0.610362 N\n0.180505 0.180505 0.389638 N\n0.514707 0.514707 0.221382 N\n0.485293 0.485293 0.778618 N\n",
"nsites": 10,
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"elements": [
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"density": 3.6392296812806357,
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"volume": 120.0599787392208,
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"formula_full": "Mg4 Mn2 N4",
"formula_reduced": "Mg2MnN2",
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"spacegroup": 12
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{
"id": "mp-10441",
"created_at": "2022-09-04T14:39:33.130668Z",
"structure_string": "Sr1 Cu4 As2\n1.0\n7.954917 -2.099582 0.000000\n7.954917 2.099582 0.000000\n7.400764 0.000000 3.594113\nSr Cu As\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.440074 0.440074 0.440074 Cu\n0.144484 0.144484 0.144484 Cu\n0.559926 0.559926 0.559926 Cu\n0.855516 0.855516 0.855516 Cu\n0.248535 0.248535 0.248535 As\n0.751465 0.751465 0.751465 As\n",
"nsites": 7,
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"elements": [
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"Cu",
"As"
],
"chemical_system": "As-Cu-Sr",
"density": 6.800055402721125,
"density_atomic": 0.058305271702138846,
"volume": 120.05775456738357,
"volume_molar": 10.328638533347384,
"formula_full": "Sr1 Cu4 As2",
"formula_reduced": "Sr(Cu2As)2",
"formula_anonymous": "AB2C4",
"energy": -29.77127038,
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"updated_at": "2021-11-28T01:34:29.476000Z",
"spacegroup": 166
},
{
"id": "mp-865604",
"created_at": "2022-09-04T14:39:30.338598Z",
"structure_string": "Li5 Mg1\n1.0\n2.636480 -4.566517 0.000000\n2.636480 4.566517 0.000000\n0.000000 0.000000 4.985976\nLi Mg\n5 1\ndirect\n0.000000 0.665210 0.000000 Li\n0.333333 0.666667 0.500000 Li\n0.665210 0.000000 0.000000 Li\n0.666667 0.333333 0.500000 Li\n0.334790 0.334790 0.000000 Li\n0.000000 0.000000 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 0.8161781664719042,
"density_atomic": 0.04997600208877567,
"volume": 120.05762264340001,
"volume_molar": 12.050065047825301,
"formula_full": "Li5 Mg1",
"formula_reduced": "Li5Mg",
"formula_anonymous": "AB5",
"energy": -11.27441545,
"energy_per_atom": -1.8790692416666666,
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"energy_uncorrected": -11.27441545,
"band_gap": 0.0,
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"total_magnetization": 0.0035358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.722000Z",
"spacegroup": 189
},
{
"id": "mp-1183328",
"created_at": "2022-09-04T14:41:13.474833Z",
"structure_string": "Ba1 Mg3\n1.0\n-2.763096 2.763096 3.931121\n2.763096 -2.763096 3.931121\n2.763096 2.763096 -3.931121\nBa Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Mg\n0.750001 0.250000 0.500000 Mg\n0.250000 0.750001 0.500000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Ba-Mg",
"density": 2.90803899266507,
"density_atomic": 0.03331897557186413,
"volume": 120.05171021457691,
"volume_molar": 18.0742074347728,
"formula_full": "Ba1 Mg3",
"formula_reduced": "BaMg3",
"formula_anonymous": "AB3",
"energy": -6.73721744,
"energy_per_atom": -1.68430436,
"energy_above_hull": null,
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"energy_uncorrected": -6.73721744,
"band_gap": 0.0,
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"total_magnetization": 0.0022326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.301000Z",
"spacegroup": 225
},
{
"id": "mp-1215436",
"created_at": "2022-09-04T14:42:06.782057Z",
"structure_string": "Zn2 Fe1 S3\n1.0\n1.914673 -3.316311 0.000000\n1.914673 3.316311 0.000000\n0.000000 0.000000 9.453132\nZn Fe S\n2 1 3\ndirect\n0.666667 0.333333 0.333841 Zn\n0.333333 0.666667 0.667332 Zn\n0.000000 0.000000 0.000869 Fe\n0.000000 0.000000 0.247196 S\n0.666667 0.333333 0.583087 S\n0.333333 0.666667 0.917676 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Fe",
"S"
],
"chemical_system": "Fe-S-Zn",
"density": 3.912568745042419,
"density_atomic": 0.04997993280861323,
"volume": 120.04818059631319,
"volume_molar": 12.049117358881649,
"formula_full": "Zn2 Fe1 S3",
"formula_reduced": "Zn2FeS3",
"formula_anonymous": "AB2C3",
"energy": -28.328367629999995,
"energy_per_atom": -4.7213946049999995,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.052000Z",
"spacegroup": 156
},
{
"id": "mp-1186969",
"created_at": "2022-09-04T14:44:41.780598Z",
"structure_string": "Rb1 Np3\n1.0\n-2.400179 2.400179 5.209456\n2.400179 -2.400179 5.209456\n2.400179 2.400179 -5.209456\nRb Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750001 0.250000 0.500001 Np\n0.250000 0.750001 0.500001 Np\n0.500000 0.500000 0.000000 Np\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Np"
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"chemical_system": "Np-Rb",
"density": 11.01736382278858,
"density_atomic": 0.03332117922049982,
"volume": 120.04377076604554,
"volume_molar": 18.07301212285748,
"formula_full": "Rb1 Np3",
"formula_reduced": "RbNp3",
"formula_anonymous": "AB3",
"energy": -33.32556731,
"energy_per_atom": -8.3313918275,
"energy_above_hull": null,
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"energy_uncorrected": -33.32556731,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.4931873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.028000Z",
"spacegroup": 139
},
{
"id": "mp-1215530",
"created_at": "2022-09-04T14:46:01.588917Z",
"structure_string": "Zn2 Fe1 S3\n1.0\n-1.919045 2.715145 5.759457\n1.919045 -2.715145 5.759457\n1.919045 2.715145 -5.759457\nZn Fe S\n2 1 3\ndirect\n0.333143 0.333471 0.999672 Zn\n0.666201 0.666529 0.999672 Zn\n0.998578 0.000000 0.998578 Fe\n0.587342 0.834725 0.752618 S\n0.917893 0.165275 0.752618 S\n0.246844 0.500000 0.746844 S\n",
"nsites": 6,
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"elements": [
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"Fe",
"S"
],
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"density": 3.912891862995136,
"density_atomic": 0.049984060381729103,
"volume": 120.03826728316787,
"volume_molar": 12.048122369428993,
"formula_full": "Zn2 Fe1 S3",
"formula_reduced": "Zn2FeS3",
"formula_anonymous": "AB2C3",
"energy": -28.33380641,
"energy_per_atom": -4.7223010683333335,
"energy_above_hull": null,
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"energy_uncorrected": -26.82480641,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:16.492000Z",
"spacegroup": 44
},
{
"id": "mp-15639",
"created_at": "2022-09-04T14:41:50.277219Z",
"structure_string": "Hg1 Rh1 F6\n1.0\n5.183281 -2.644907 0.000000\n5.183281 2.644907 0.000000\n3.833648 0.000000 4.377794\nHg Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Rh\n0.059193 0.384676 0.785325 F\n0.785325 0.059193 0.384676 F\n0.615324 0.214675 0.940807 F\n0.214675 0.940807 0.615324 F\n0.940807 0.615324 0.214675 F\n0.384676 0.785325 0.059193 F\n",
"nsites": 8,
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"elements": [
"Hg",
"Rh",
"F"
],
"chemical_system": "F-Hg-Rh",
"density": 5.77551149624303,
"density_atomic": 0.0666483665270276,
"volume": 120.03294929600109,
"volume_molar": 9.035691456230769,
"formula_full": "Hg1 Rh1 F6",
"formula_reduced": "HgRhF6",
"formula_anonymous": "ABC6",
"energy": -33.44724382,
"energy_per_atom": -4.1809054775,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:25.218000Z",
"spacegroup": 148
},
{
"id": "mp-1224503",
"created_at": "2022-09-04T14:42:23.901490Z",
"structure_string": "Gd1 Y1 Co4 B4\n1.0\n3.553831 0.000000 0.000000\n0.000000 3.553831 0.000000\n0.000000 0.000000 9.503788\nGd Y Co B\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 0.252008 Co\n0.500000 0.000000 0.747992 Co\n0.500000 0.000000 0.252008 Co\n0.000000 0.500000 0.747992 Co\n0.500000 0.500000 0.154263 B\n0.000000 0.000000 0.649995 B\n0.000000 0.000000 0.350005 B\n0.500000 0.500000 0.845737 B\n",
"nsites": 10,
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"elements": [
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"Y",
"Co",
"B"
],
"chemical_system": "B-Co-Gd-Y",
"density": 7.264869534366316,
"density_atomic": 0.08331241376889625,
"volume": 120.03013173690313,
"volume_molar": 7.228383487609739,
"formula_full": "Gd1 Y1 Co4 B4",
"formula_reduced": "GdY(CoB)4",
"formula_anonymous": "ABC4D4",
"energy": -81.18788924,
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"updated_at": "2021-11-28T01:35:48.513000Z",
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{
"id": "mp-561317",
"created_at": "2022-09-04T14:47:29.900120Z",
"structure_string": "Rb2 Ni1 F4\n1.0\n-2.080294 2.080294 6.933736\n2.080294 -2.080294 6.933736\n2.080294 2.080294 -6.933736\nRb Ni F\n2 1 4\ndirect\n0.645952 0.645952 0.000000 Rb\n0.354048 0.354048 0.000000 Rb\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.853903 0.853903 0.000000 F\n0.146097 0.146097 0.000000 F\n",
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"density": 4.228222718835905,
"density_atomic": 0.05832051007968291,
"volume": 120.02638506480736,
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"formula_full": "Rb2 Ni1 F4",
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"updated_at": "2021-11-28T01:38:15.034000Z",
"spacegroup": 139
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{
"id": "mp-10785",
"created_at": "2022-09-04T14:48:28.347973Z",
"structure_string": "Rb1 Lu1 Se2\n1.0\n8.069290 -2.083741 0.000000\n8.069290 2.083741 0.000000\n7.531204 0.000000 3.568808\nRb Lu Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Lu\n0.230628 0.230628 0.230628 Se\n0.769372 0.769372 0.769372 Se\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.788441032920245,
"density_atomic": 0.033329419615361865,
"volume": 120.01409103914789,
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"formula_full": "Rb1 Lu1 Se2",
"formula_reduced": "RbLuSe2",
"formula_anonymous": "ABC2",
"energy": -20.23323304,
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"band_gap": 2.0299,
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"updated_at": "2021-11-28T01:39:22.477000Z",
"spacegroup": 166
},
{
"id": "mp-1221716",
"created_at": "2022-09-04T14:40:31.642274Z",
"structure_string": "Mn4 Cd1 O5\n1.0\n-1.622460 1.622460 11.397623\n1.622460 -1.622460 11.397623\n1.622460 1.622460 -11.397623\nMn Cd O\n4 1 5\ndirect\n0.396957 0.396957 0.000000 Mn\n0.798370 0.798370 0.000000 Mn\n0.201630 0.201630 0.000000 Mn\n0.603043 0.603043 0.000000 Mn\n0.000000 0.000000 0.000000 Cd\n0.105341 0.105341 0.000000 O\n0.500000 0.500000 0.000000 O\n0.894659 0.894659 0.000000 O\n0.299232 0.299232 0.000000 O\n0.700768 0.700768 0.000000 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Cd-Mn-O",
"density": 5.7028618671804345,
"density_atomic": 0.08332546077320074,
"volume": 120.01133755765818,
"volume_molar": 7.227251675680922,
"formula_full": "Mn4 Cd1 O5",
"formula_reduced": "Mn4CdO5",
"formula_anonymous": "AB4C5",
"energy": -80.44005444999999,
"energy_per_atom": -8.044005445,
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"updated_at": "2021-11-28T01:35:01.012000Z",
"spacegroup": 139
}
]
}