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{
"id": "mp-1225658",
"created_at": "2022-09-04T14:40:11.062294Z",
"structure_string": "Er2 Mn1 Ga3\n1.0\n2.183099 5.221654 0.000000\n-2.183099 5.221654 0.000000\n0.000000 4.731153 5.251866\nEr Mn Ga\n2 1 3\ndirect\n0.457913 0.457913 0.791337 Er\n0.545014 0.545014 0.202590 Er\n0.833618 0.833618 0.616430 Mn\n0.157272 0.157272 0.389886 Ga\n0.167392 0.167392 0.786673 Ga\n0.838791 0.838791 0.213083 Ga\n",
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"formula_full": "Er2 Mn1 Ga3",
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{
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"structure_string": "Cu2 C2 O6\n1.0\n4.357999 0.000000 0.000000\n1.830201 4.516752 0.000000\n1.931687 1.287459 6.082881\nCu C O\n2 2 6\ndirect\n0.449485 0.277150 0.764764 Cu\n0.550515 0.722850 0.235236 Cu\n0.050035 0.913882 0.753345 C\n0.949965 0.086118 0.246655 C\n0.321655 0.700750 0.707171 O\n0.754903 0.876301 0.805377 O\n0.049019 0.185742 0.743441 O\n0.950981 0.814258 0.256559 O\n0.245097 0.123699 0.194623 O\n0.678345 0.299250 0.292829 O\n",
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"volume": 119.7354338574424,
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"formula_full": "Cu2 C2 O6",
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{
"id": "mp-1186631",
"created_at": "2022-09-04T14:48:05.498679Z",
"structure_string": "Pm1 Pr1 Tl2\n1.0\n0.000000 3.911959 3.911959\n3.911959 0.000000 3.911959\n3.911959 3.911959 0.000000\nPm Pr Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
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"density": 9.634239078547386,
"density_atomic": 0.0334077411774253,
"volume": 119.73272837443228,
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"formula_full": "Pm1 Pr1 Tl2",
"formula_reduced": "PmPrTl2",
"formula_anonymous": "ABC2",
"energy": -15.82907224,
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"updated_at": "2021-11-28T01:38:25.167000Z",
"spacegroup": 225
},
{
"id": "mp-675286",
"created_at": "2022-09-04T14:43:47.818748Z",
"structure_string": "Ca3 U1 N4\n1.0\n0.000000 3.461030 4.997616\n3.460919 0.000000 4.997616\n3.460919 3.461030 0.000000\nCa U N\n3 1 4\ndirect\n0.748286 0.751714 0.751714 Ca\n0.248286 0.251714 0.251714 Ca\n0.498722 0.501278 0.501278 Ca\n0.000532 0.999468 0.999468 U\n0.999493 0.000507 0.515658 N\n0.200336 0.204063 0.799664 N\n0.484342 0.515658 0.000507 N\n0.795937 0.799664 0.204063 N\n",
"nsites": 8,
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"chemical_system": "Ca-N-U",
"density": 5.745972804550075,
"density_atomic": 0.06681905190276746,
"volume": 119.72633211918803,
"volume_molar": 9.012610308753242,
"formula_full": "Ca3 U1 N4",
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"formula_anonymous": "AB3C4",
"energy": -62.349446070000006,
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"updated_at": "2021-11-28T01:36:19.034000Z",
"spacegroup": 42
},
{
"id": "mp-1186722",
"created_at": "2022-09-04T14:39:39.250733Z",
"structure_string": "Pr3 Nb1\n1.0\n-2.489756 2.489756 4.828511\n2.489756 -2.489756 4.828511\n2.489756 2.489756 -4.828511\nPr Nb\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Nb\n",
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"elements": [
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],
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"density": 7.151545706724855,
"density_atomic": 0.03340974797717889,
"volume": 119.72553647313562,
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"formula_full": "Pr3 Nb1",
"formula_reduced": "Pr3Nb",
"formula_anonymous": "AB3",
"energy": -22.85119027,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:36.919000Z",
"spacegroup": 139
},
{
"id": "mp-1094650",
"created_at": "2022-09-04T14:39:41.490120Z",
"structure_string": "Mg3 Ga3\n1.0\n1.602909 5.312847 0.000000\n-1.602909 5.312847 0.000000\n0.000000 2.335167 7.029258\nMg Ga\n3 3\ndirect\n0.024895 0.024895 0.987830 Mg\n0.373679 0.373679 0.733329 Mg\n0.329403 0.329403 0.336529 Mg\n0.657577 0.657577 0.646859 Ga\n0.049212 0.049212 0.382508 Ga\n0.731901 0.731901 0.079612 Ga\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ga-Mg",
"density": 3.9124778758310335,
"density_atomic": 0.050115906957039685,
"volume": 119.72246666399383,
"volume_molar": 12.016425773082975,
"formula_full": "Mg3 Ga3",
"formula_reduced": "MgGa",
"formula_anonymous": "AB",
"energy": -14.52169221,
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"energy_above_hull": null,
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"energy_uncorrected": -14.52169221,
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"updated_at": "2021-11-28T01:34:34.278000Z",
"spacegroup": 8
},
{
"id": "mp-1225214",
"created_at": "2022-09-04T14:45:32.196275Z",
"structure_string": "Eu1 Al3 Ag2\n1.0\n2.797141 -4.844790 0.000000\n2.797141 4.844790 0.000000\n0.000000 0.000000 4.417271\nEu Al Ag\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.666667 0.333333 0.000000 Ag\n0.333333 0.666667 0.000000 Ag\n",
"nsites": 6,
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"elements": [
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"Al",
"Ag"
],
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"density": 6.222696059478826,
"density_atomic": 0.0501161723903351,
"volume": 119.72183257069926,
"volume_molar": 12.01636212976506,
"formula_full": "Eu1 Al3 Ag2",
"formula_reduced": "EuAl3Ag2",
"formula_anonymous": "AB2C3",
"energy": -29.124349360000004,
"energy_per_atom": -4.854058226666667,
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"updated_at": "2021-11-28T01:37:08.411000Z",
"spacegroup": 191
},
{
"id": "mp-8653",
"created_at": "2022-09-04T14:46:03.218482Z",
"structure_string": "Ce2 Si2 Ru2\n1.0\n4.215574 0.000000 0.000000\n0.000000 4.215574 0.000000\n0.000000 0.000000 6.736706\nCe Si Ru\n2 2 2\ndirect\n0.500000 0.000000 0.679644 Ce\n0.000000 0.500000 0.320356 Ce\n0.500000 0.000000 0.187145 Si\n0.000000 0.500000 0.812855 Si\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 6,
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"elements": [
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"Si",
"Ru"
],
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"density": 7.469791051078486,
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"volume": 119.71843448215986,
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"formula_full": "Ce2 Si2 Ru2",
"formula_reduced": "CeSiRu",
"formula_anonymous": "ABC",
"energy": -45.71386248,
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"updated_at": "2021-11-28T01:37:20.226000Z",
"spacegroup": 129
},
{
"id": "mp-1185104",
"created_at": "2022-09-04T14:47:36.711565Z",
"structure_string": "K1 In3\n1.0\n0.000000 3.911799 3.911799\n3.911799 0.000000 3.911799\n3.911799 3.911799 0.000000\nK In\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"formula_full": "K1 In3",
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"updated_at": "2021-11-28T01:38:15.003000Z",
"spacegroup": 225
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{
"id": "mp-978963",
"created_at": "2022-09-04T14:45:15.446066Z",
"structure_string": "Ti6 Be2\n1.0\n2.775573 -4.807433 0.000000\n2.775573 4.807433 0.000000\n0.000000 0.000000 4.485772\nTi Be\n6 2\ndirect\n0.174217 0.348433 0.250000 Ti\n0.651567 0.825783 0.250000 Ti\n0.174217 0.825783 0.250000 Ti\n0.825783 0.651567 0.750000 Ti\n0.348433 0.174217 0.750000 Ti\n0.825783 0.174217 0.750000 Ti\n0.333333 0.666667 0.750000 Be\n0.666667 0.333333 0.250000 Be\n",
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"volume": 119.71073185058319,
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"formula_full": "Ti6 Be2",
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"updated_at": "2021-11-28T01:36:59.827000Z",
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{
"id": "mp-1187947",
"created_at": "2022-09-04T14:39:17.630634Z",
"structure_string": "Yb3 Al1\n1.0\n0.000000 3.911690 3.911690\n3.911690 0.000000 3.911690\n3.911690 3.911690 0.000000\nYb Al\n3 1\ndirect\n0.750000 0.750000 0.750000 Yb\n0.250000 0.250000 0.250000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Al\n",
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"updated_at": "2021-11-28T01:34:30.518000Z",
"spacegroup": 225
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{
"id": "mp-20584",
"created_at": "2022-09-04T14:45:16.333819Z",
"structure_string": "Rb1 Eu1 S2\n1.0\n7.741174 -2.126294 0.000000\n7.741174 2.126294 0.000000\n7.157138 0.000000 3.636246\nRb Eu S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Eu\n0.768461 0.768461 0.768461 S\n0.231539 0.231539 0.231539 S\n",
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"volume": 119.7053043474424,
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"formula_full": "Rb1 Eu1 S2",
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"updated_at": "2021-11-28T01:37:04.003000Z",
"spacegroup": 166
}
]
}