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{
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"results": [
{
"id": "mp-643370",
"created_at": "2022-09-04T14:47:15.863531Z",
"structure_string": "Ba2 Mg1 H6\n1.0\n2.867909 -4.967364 0.000000\n2.867909 4.967364 0.000000\n0.000000 0.000000 4.542894\nBa Mg H\n2 1 6\ndirect\n0.666667 0.333333 0.266096 Ba\n0.333333 0.666667 0.733904 Ba\n0.000000 0.000000 0.000000 Mg\n0.828678 0.657356 0.775899 H\n0.828678 0.171322 0.775899 H\n0.342644 0.171322 0.775899 H\n0.171322 0.342644 0.224101 H\n0.171322 0.828678 0.224101 H\n0.657356 0.828678 0.224101 H\n",
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"elements": [
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"density": 3.9129512749162467,
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"formula_full": "Ba2 Mg1 H6",
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{
"id": "mp-1186046",
"created_at": "2022-09-04T14:41:02.164389Z",
"structure_string": "Na3 Mg1\n1.0\n5.058277 0.000000 0.000000\n0.000000 5.058277 0.000000\n0.000000 0.000000 5.058277\nNa Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
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"elements": [
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"formula_full": "Na3 Mg1",
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"energy": -5.18666222,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.344000Z",
"spacegroup": 221
},
{
"id": "mp-1220320",
"created_at": "2022-09-04T14:44:49.168722Z",
"structure_string": "Nd2 Al3 Ga1\n1.0\n4.934049 -2.832953 0.000000\n4.934049 2.832953 0.000000\n3.307471 0.000000 4.629374\nNd Al Ga\n2 3 1\ndirect\n0.124680 0.124680 0.124680 Nd\n0.875320 0.875320 0.875320 Nd\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 6,
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"elements": [
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"Al",
"Ga"
],
"chemical_system": "Al-Ga-Nd",
"density": 5.634670062420941,
"density_atomic": 0.0463613590973152,
"volume": 129.41812140161053,
"volume_molar": 12.989569066254452,
"formula_full": "Nd2 Al3 Ga1",
"formula_reduced": "Nd2Al3Ga",
"formula_anonymous": "AB2C3",
"energy": -26.95244098,
"energy_per_atom": -4.492073496666666,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -26.95244098,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.932000Z",
"spacegroup": 166
},
{
"id": "mp-1205538",
"created_at": "2022-09-04T14:46:24.037245Z",
"structure_string": "Tm2 Fe4 Si2 C2\n1.0\n1.844623 -5.212662 0.000000\n1.844623 5.212662 0.000000\n0.000000 0.000000 6.729537\nTm Fe Si C\n2 4 2 2\ndirect\n0.547396 0.452604 0.250000 Tm\n0.452604 0.547396 0.750000 Tm\n0.834613 0.165387 0.061874 Fe\n0.165387 0.834613 0.938126 Fe\n0.165387 0.834613 0.561874 Fe\n0.834613 0.165387 0.438126 Fe\n0.267682 0.732318 0.250000 Si\n0.732318 0.267682 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Si-Tm",
"density": 8.230445167648606,
"density_atomic": 0.07727119601488765,
"volume": 129.41432921619753,
"volume_molar": 7.7935130690092205,
"formula_full": "Tm2 Fe4 Si2 C2",
"formula_reduced": "TmFe2SiC",
"formula_anonymous": "ABCD2",
"energy": -77.42511408,
"energy_per_atom": -7.742511408,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.243000Z",
"spacegroup": 63
},
{
"id": "mp-1094425",
"created_at": "2022-09-04T14:44:14.721420Z",
"structure_string": "Mg5 Zn1\n1.0\n5.614180 -2.629018 0.000000\n5.614180 2.629018 0.000000\n4.383058 0.000000 4.384010\nMg Zn\n5 1\ndirect\n0.338430 0.000000 0.661570 Mg\n0.832793 0.832793 0.832793 Mg\n0.000000 0.661570 0.338430 Mg\n0.661570 0.338430 0.000000 Mg\n0.167207 0.167207 0.167207 Mg\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 6,
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"elements": [
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"Zn"
],
"chemical_system": "Mg-Zn",
"density": 2.398589744440542,
"density_atomic": 0.04636281812245539,
"volume": 129.4140486489098,
"volume_molar": 12.989160288087048,
"formula_full": "Mg5 Zn1",
"formula_reduced": "Mg5Zn",
"formula_anonymous": "AB5",
"energy": -9.25085349,
"energy_per_atom": -1.541808915,
"energy_above_hull": null,
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"energy_uncorrected": -9.25085349,
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"is_magnetic": false,
"total_magnetization": 0.0007024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.100000Z",
"spacegroup": 155
},
{
"id": "mp-1228014",
"created_at": "2022-09-04T14:39:24.644550Z",
"structure_string": "Ca1 Ti2 Pb1 O6\n1.0\n3.818419 0.000000 0.000000\n0.000000 3.832291 4.421834\n0.000000 -3.832291 4.421834\nCa Ti Pb O\n1 2 1 6\ndirect\n0.000000 0.946364 0.946364 Ca\n0.500000 0.479960 0.986164 Ti\n0.500000 0.986164 0.479960 Ti\n0.000000 0.469487 0.469487 Pb\n0.500000 0.249430 0.821103 O\n0.500000 0.821103 0.249430 O\n0.000000 0.534455 0.037403 O\n0.000000 0.037403 0.534455 O\n0.500000 0.302285 0.302285 O\n0.500000 0.765349 0.765349 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Pb",
"O"
],
"chemical_system": "Ca-O-Pb-Ti",
"density": 5.6330996708578835,
"density_atomic": 0.0772725969360473,
"volume": 129.4119829863651,
"volume_molar": 7.7933717757461585,
"formula_full": "Ca1 Ti2 Pb1 O6",
"formula_reduced": "CaTi2PbO6",
"formula_anonymous": "ABC2D6",
"energy": -82.52695934,
"energy_per_atom": -8.252695934,
"energy_above_hull": null,
"is_stable": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.775000Z",
"spacegroup": 38
},
{
"id": "mp-1217528",
"created_at": "2022-09-04T14:40:09.031664Z",
"structure_string": "Tb2 Ga2 Ag2\n1.0\n2.302442 5.242639 0.000000\n-2.302442 5.242639 0.000000\n0.000000 4.863253 5.360435\nTb Ga Ag\n2 2 2\ndirect\n0.464228 0.464228 0.291540 Tb\n0.535772 0.535772 0.708460 Tb\n0.159362 0.159362 0.885378 Ga\n0.840638 0.840638 0.114622 Ga\n0.826806 0.826806 0.722663 Ag\n0.173194 0.173194 0.277337 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Tb",
"density": 8.636083611729369,
"density_atomic": 0.046364178352835426,
"volume": 129.41025190481062,
"volume_molar": 12.98877921263046,
"formula_full": "Tb2 Ga2 Ag2",
"formula_reduced": "TbGaAg",
"formula_anonymous": "ABC",
"energy": -23.89611381,
"energy_per_atom": -3.9826856349999997,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:47.539000Z",
"spacegroup": 12
},
{
"id": "mp-18848",
"created_at": "2022-09-04T14:42:14.581961Z",
"structure_string": "Sr2 Mg1 W1 O6\n1.0\n0.000000 4.014636 4.014636\n4.014636 0.000000 4.014636\n4.014636 4.014636 0.000000\nSr Mg W O\n2 1 1 6\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 W\n0.757321 0.242679 0.757321 O\n0.242679 0.242679 0.757321 O\n0.757321 0.757321 0.242679 O\n0.757321 0.242679 0.242679 O\n0.242679 0.757321 0.242679 O\n0.242679 0.757321 0.757321 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Sr-W",
"density": 6.151227042147546,
"density_atomic": 0.07727365956904553,
"volume": 129.41020337033223,
"volume_molar": 7.793264604763671,
"formula_full": "Sr2 Mg1 W1 O6",
"formula_reduced": "Sr2MgWO6",
"formula_anonymous": "ABC2D6",
"energy": -77.42072232,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:41.309000Z",
"spacegroup": 225
},
{
"id": "mp-1068431",
"created_at": "2022-09-04T14:39:34.375615Z",
"structure_string": "Yb1 Zn2 Sb2\n1.0\n2.247463 -3.892721 0.000000\n2.247463 3.892721 0.000000\n0.000000 0.000000 7.395275\nYb Zn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.364752 Zn\n0.333333 0.666667 0.635248 Zn\n0.666667 0.333333 0.745650 Sb\n0.333333 0.666667 0.254350 Sb\n",
"nsites": 5,
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"elements": [
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"Zn",
"Sb"
],
"chemical_system": "Sb-Yb-Zn",
"density": 7.02435227133885,
"density_atomic": 0.03864024325095894,
"volume": 129.3987713153414,
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"formula_full": "Yb1 Zn2 Sb2",
"formula_reduced": "Yb(ZnSb)2",
"formula_anonymous": "AB2C2",
"energy": -14.98088366,
"energy_per_atom": -2.996176732,
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"updated_at": "2021-11-28T01:34:35.686000Z",
"spacegroup": 164
},
{
"id": "mp-982065",
"created_at": "2022-09-04T14:43:46.736402Z",
"structure_string": "Pr1 Ho3\n1.0\n-2.529626 2.529626 5.055261\n2.529626 -2.529626 5.055261\n2.529626 2.529626 -5.055261\nPr Ho\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Ho\n0.250000 0.750000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n",
"nsites": 4,
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"elements": [
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"density": 8.158008478526572,
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"volume": 129.3946162555314,
"volume_molar": 19.480814816924852,
"formula_full": "Pr1 Ho3",
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"energy": -18.41324951,
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"updated_at": "2021-11-28T01:36:09.169000Z",
"spacegroup": 139
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{
"id": "mp-1078938",
"created_at": "2022-09-04T14:47:31.778464Z",
"structure_string": "Y1 Al2 Pd5\n1.0\n-2.077148 2.077148 7.496354\n2.077148 -2.077148 7.496354\n2.077148 2.077148 -7.496354\nY Al Pd\n1 2 5\ndirect\n0.000000 0.000000 0.000000 Y\n0.746800 0.746800 0.000000 Al\n0.253200 0.253200 0.000000 Al\n0.500000 0.500000 0.000000 Pd\n0.855412 0.355412 0.500000 Pd\n0.355412 0.855412 0.500000 Pd\n0.144588 0.644588 0.500000 Pd\n0.644588 0.144588 0.500000 Pd\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.663391001342172,
"density_atomic": 0.06183651778277534,
"volume": 129.37339111013804,
"volume_molar": 9.7388096482973,
"formula_full": "Y1 Al2 Pd5",
"formula_reduced": "YAl2Pd5",
"formula_anonymous": "AB2C5",
"energy": -47.41394179,
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"updated_at": "2021-11-28T01:38:09.551000Z",
"spacegroup": 139
},
{
"id": "mp-1521713",
"created_at": "2022-09-04T14:48:30.882504Z",
"structure_string": "Na1 La1 Tb1 Co1 O6\n1.0\n-0.000000 -4.014211 -4.014211\n4.014211 -0.000000 -4.014211\n4.014211 -4.014211 0.000000\nNa La Tb Co O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 -0.000000 Co\n0.771197 0.228803 0.228803 O\n0.228803 0.771197 0.771197 O\n0.771197 0.228803 0.771197 O\n0.228803 0.771197 0.228803 O\n0.771197 0.771197 0.228803 O\n0.228803 0.228803 0.771197 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Tb",
"Co",
"O"
],
"chemical_system": "Co-La-Na-O-Tb",
"density": 6.1065719280735244,
"density_atomic": 0.07729820594875143,
"volume": 129.3691086003986,
"volume_molar": 7.790789819873269,
"formula_full": "Na1 La1 Tb1 Co1 O6",
"formula_reduced": "NaLaTbCoO6",
"formula_anonymous": "ABCDE6",
"energy": -71.57633227000001,
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"updated_at": "2021-11-28T01:39:58.012000Z",
"spacegroup": 216
}
]
}