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{
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"results": [
{
"id": "mp-976742",
"created_at": "2022-09-04T14:45:26.596082Z",
"structure_string": "Mg1 Pa3\n1.0\n-2.292241 2.292241 4.584734\n2.292241 -2.292241 4.584734\n2.292241 2.292241 -4.584734\nMg Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Pa\n0.750000 0.250000 0.500000 Pa\n0.250000 0.750000 0.500000 Pa\n",
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"spacegroup": 139
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{
"id": "mp-1223125",
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"structure_string": "La2 Si3\n1.0\n-2.000108 2.161624 7.211596\n2.000108 -2.161624 7.211596\n2.000108 2.161624 -7.211596\nLa Si\n2 3\ndirect\n0.625770 0.625770 0.000000 La\n0.875515 0.375515 0.500000 La\n0.460134 0.960134 0.500000 Si\n0.205090 0.205090 0.000000 Si\n0.297492 0.797492 0.500000 Si\n",
"nsites": 5,
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"volume": 124.71680627911653,
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"formula_full": "La2 Si3",
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"updated_at": "2021-11-28T01:37:57.735000Z",
"spacegroup": 44
},
{
"id": "mp-1207594",
"created_at": "2022-09-04T14:44:23.497306Z",
"structure_string": "Yb8 Ir2\n1.0\n-5.728569 -5.728569 0.000000\n-5.728569 0.000000 -5.728569\n0.000000 -5.728569 -5.728569\nYb Ir\n8 2\ndirect\n0.620147 0.620147 0.620147 Yb\n0.139558 0.620147 0.620147 Yb\n0.620147 0.139558 0.620147 Yb\n0.610442 0.129853 0.129853 Yb\n0.129853 0.129853 0.129853 Yb\n0.620147 0.620147 0.139558 Yb\n0.129853 0.610442 0.129853 Yb\n0.129853 0.129853 0.610442 Yb\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
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"elements": [
"Yb",
"Ir"
],
"chemical_system": "Ir-Yb",
"density": 7.811745597891478,
"density_atomic": 0.026596932975456195,
"volume": 375.98320111676253,
"volume_molar": 22.642237605205334,
"formula_full": "Yb8 Ir2",
"formula_reduced": "Yb4Ir",
"formula_anonymous": "AB4",
"energy": -29.34880906,
"energy_per_atom": -2.934880906,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:36:37.276000Z",
"spacegroup": 227
},
{
"id": "mp-865623",
"created_at": "2022-09-04T14:42:18.871044Z",
"structure_string": "Lu2 Ir1 Rh1\n1.0\n0.000000 3.363809 3.363809\n3.363809 0.000000 3.363809\n3.363809 3.363809 0.000000\nLu Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Rh"
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"chemical_system": "Ir-Lu-Rh",
"density": 14.070932283489567,
"density_atomic": 0.05254555832854067,
"volume": 76.12441711990256,
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"formula_full": "Lu2 Ir1 Rh1",
"formula_reduced": "Lu2IrRh",
"formula_anonymous": "ABC2",
"energy": -29.34900979,
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"updated_at": "2021-11-28T01:35:47.948000Z",
"spacegroup": 225
},
{
"id": "mp-34489",
"created_at": "2022-09-04T14:45:55.237959Z",
"structure_string": "Li2 In2 Se4\n1.0\n-2.833063 2.833063 5.614757\n2.833063 -2.833063 5.614757\n2.833063 2.833063 -5.614757\nLi In Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.010770 0.510770 0.500000 Se\n0.739230 0.739230 0.000000 Se\n0.489230 0.989230 0.500000 Se\n0.260770 0.260770 0.000000 Se\n",
"nsites": 8,
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"elements": [
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"chemical_system": "In-Li-Se",
"density": 5.152707978837869,
"density_atomic": 0.04437992520634037,
"volume": 180.2616827947487,
"volume_molar": 13.569515342805587,
"formula_full": "Li2 In2 Se4",
"formula_reduced": "LiInSe2",
"formula_anonymous": "ABC2",
"energy": -31.23734497,
"energy_per_atom": -3.90466812125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:16.964000Z",
"spacegroup": 141
},
{
"id": "mp-1223943",
"created_at": "2022-09-04T14:42:26.141873Z",
"structure_string": "K5 C4 Br1\n1.0\n-4.958484 4.958484 3.169270\n4.958484 -4.958484 3.169270\n4.958484 4.958484 -3.169270\nK C Br\n5 4 1\ndirect\n0.185782 0.609330 0.795113 K\n0.390670 0.185782 0.576452 K\n0.609330 0.814218 0.423548 K\n0.814218 0.390670 0.204887 K\n0.000000 0.000000 0.000000 K\n0.696242 0.102992 0.799234 C\n0.897008 0.696242 0.593251 C\n0.102992 0.303758 0.406749 C\n0.303758 0.897008 0.200766 C\n0.500000 0.500000 0.000000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"C",
"Br"
],
"chemical_system": "Br-C-K",
"density": 1.723151568727195,
"density_atomic": 0.03208358843487637,
"volume": 311.6858334066376,
"volume_molar": 18.770159616726822,
"formula_full": "K5 C4 Br1",
"formula_reduced": "K5C4Br",
"formula_anonymous": "AB4C5",
"energy": -29.88446462,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.042000Z",
"spacegroup": 87
},
{
"id": "mp-1111195",
"created_at": "2022-09-04T14:47:39.332328Z",
"structure_string": "K2 Tl1 Sb1 Br6\n1.0\n0.000000 5.933938 5.933938\n5.933938 0.000000 5.933938\n5.933938 5.933938 0.000000\nK Tl Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sb\n0.763195 0.236805 0.236805 Br\n0.236805 0.236805 0.763195 Br\n0.236805 0.763195 0.763195 Br\n0.236805 0.763195 0.236805 Br\n0.763195 0.236805 0.763195 Br\n0.763195 0.763195 0.236805 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Sb",
"Br"
],
"chemical_system": "Br-K-Sb-Tl",
"density": 3.511772279127758,
"density_atomic": 0.023929905927682498,
"volume": 417.8871421484294,
"volume_molar": 25.165751918119707,
"formula_full": "K2 Tl1 Sb1 Br6",
"formula_reduced": "K2TlSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.55460876,
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"updated_at": "2021-11-28T01:38:19.648000Z",
"spacegroup": 225
},
{
"id": "mp-6920",
"created_at": "2022-09-04T14:43:10.109401Z",
"structure_string": "K1 N1 O3\n1.0\n3.462864 -2.771030 0.000000\n3.462864 2.771030 0.000000\n1.245449 0.000000 4.256630\nK N O\n1 1 3\ndirect\n0.994618 0.994618 0.994618 K\n0.435893 0.435893 0.435893 N\n0.169988 0.566750 0.566750 O\n0.566750 0.566750 0.169988 O\n0.566750 0.169988 0.566750 O\n",
"nsites": 5,
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"elements": [
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"N",
"O"
],
"chemical_system": "K-N-O",
"density": 2.0551401258445376,
"density_atomic": 0.061206485668291996,
"volume": 81.69068923671676,
"volume_molar": 9.83905658729851,
"formula_full": "K1 N1 O3",
"formula_reduced": "KNO3",
"formula_anonymous": "ABC3",
"energy": -31.41197067,
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"updated_at": "2021-11-28T01:36:15.250000Z",
"spacegroup": 160
},
{
"id": "mp-28610",
"created_at": "2022-09-04T14:42:50.682804Z",
"structure_string": "Cs2 Ag2 Cl6\n1.0\n-3.681924 3.681924 5.565660\n3.681924 -3.681924 5.565660\n3.681924 3.681924 -5.565660\nCs Ag Cl\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Cs\n0.750000 0.250000 0.500000 Cs\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.766764 0.766764 0.533528 Cl\n0.766764 0.233236 0.000000 Cl\n0.233236 0.766764 0.000000 Cl\n0.233236 0.233236 0.466472 Cl\n0.282270 0.282270 0.000000 Cl\n0.717730 0.717730 0.000000 Cl\n",
"nsites": 10,
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"elements": [
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"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Cs",
"density": 3.8198671238246136,
"density_atomic": 0.03313398694448452,
"volume": 301.804911577796,
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"formula_full": "Cs2 Ag2 Cl6",
"formula_reduced": "CsAgCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 139
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{
"id": "mp-1017180",
"created_at": "2022-09-04T14:40:06.785684Z",
"structure_string": "Mg12 Cd2 Bi2\n1.0\n5.381932 0.000000 0.000000\n0.000000 6.509686 0.000000\n0.000000 0.000000 10.922333\nMg Cd Bi\n12 2 2\ndirect\n0.500000 0.249525 0.583729 Mg\n0.500000 0.750475 0.583729 Mg\n0.000000 0.253802 0.417568 Mg\n0.000000 0.746198 0.417568 Mg\n0.000000 0.000000 0.666855 Mg\n0.000000 0.000000 0.164622 Mg\n0.500000 0.749525 0.083729 Mg\n0.500000 0.250475 0.083729 Mg\n0.000000 0.753802 0.917568 Mg\n0.000000 0.246198 0.917568 Mg\n0.000000 0.500000 0.166855 Mg\n0.000000 0.500000 0.664622 Mg\n0.500000 0.000000 0.832502 Cd\n0.500000 0.500000 0.332502 Cd\n0.500000 0.000000 0.333432 Bi\n0.500000 0.500000 0.833432 Bi\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.0549748004691395,
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"volume": 382.6605222610925,
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"formula_full": "Mg12 Cd2 Bi2",
"formula_reduced": "Mg6CdBi",
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{
"id": "mp-1207121",
"created_at": "2022-09-04T14:48:31.165735Z",
"structure_string": "Fe2 Si1 Ni1\n1.0\n0.000000 2.819529 2.819529\n2.819529 0.000000 2.819529\n2.819529 2.819529 0.000000\nFe Si Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 4,
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"density": 7.351599963364856,
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"volume": 44.82906627094075,
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"formula_full": "Fe2 Si1 Ni1",
"formula_reduced": "Fe2SiNi",
"formula_anonymous": "ABC2",
"energy": -29.28225629,
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"updated_at": "2021-11-28T01:40:00.037000Z",
"spacegroup": 216
},
{
"id": "mp-5948",
"created_at": "2022-09-04T14:47:57.988748Z",
"structure_string": "Th1 Cu2 Si2\n1.0\n-2.053261 2.053261 4.932603\n2.053261 -2.053261 4.932603\n2.053261 2.053261 -4.932603\nTh Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.621439 0.621439 0.000000 Si\n0.378561 0.378561 0.000000 Si\n",
"nsites": 5,
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"density": 8.290632540647609,
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"volume": 83.18106382706979,
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"formula_full": "Th1 Cu2 Si2",
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"updated_at": "2021-11-28T01:38:25.296000Z",
"spacegroup": 139
}
]
}