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{
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{
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{
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{
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{
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{
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"structure_string": "Eu2 Y1 Sb1 O6\n1.0\n-0.000000 -4.193838 -4.193838\n4.193838 0.000000 -4.193838\n4.193838 -4.193838 -0.000000\nEu Y Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Sb\n0.762818 0.237182 0.237182 O\n0.237182 0.762818 0.762818 O\n0.762818 0.237182 0.762818 O\n0.237182 0.762818 0.237182 O\n0.762818 0.762818 0.237182 O\n0.237182 0.237182 0.762818 O\n",
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"formula_full": "Eu2 Y1 Sb1 O6",
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{
"id": "mp-864744",
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"structure_string": "Ho1 Mg1 Rh2\n1.0\n0.000000 3.281780 3.281780\n3.281780 0.000000 3.281780\n3.281780 3.281780 0.000000\nHo Mg Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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{
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"structure_string": "Rb4 Ni4 N4\n1.0\n11.004463 0.000000 0.000000\n0.000000 3.475877 0.000000\n0.000000 0.000000 6.308517\nRb Ni N\n4 4 4\ndirect\n0.658625 0.250000 0.069215 Rb\n0.158625 0.250000 0.430785 Rb\n0.341375 0.750000 0.930785 Rb\n0.841375 0.750000 0.569215 Rb\n0.552193 0.250000 0.581807 Ni\n0.052193 0.250000 0.918193 Ni\n0.447807 0.750000 0.418193 Ni\n0.947807 0.750000 0.081807 Ni\n0.929379 0.250000 0.158186 N\n0.429379 0.250000 0.341814 N\n0.070621 0.750000 0.841814 N\n0.570621 0.750000 0.658186 N\n",
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{
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"structure_string": "Ca4 B12 O48\n1.0\n12.823947 0.000000 0.000000\n0.000000 8.589616 0.000000\n0.000000 5.772163 9.527063\nCa B O\n4 12 48\ndirect\n0.356874 0.140739 0.469994 Ca\n0.856874 0.859261 0.030006 Ca\n0.643126 0.859261 0.530006 Ca\n0.143126 0.140739 0.969994 Ca\n0.395187 0.793936 0.436847 B\n0.895187 0.206064 0.063153 B\n0.604813 0.206064 0.563153 B\n0.104813 0.793936 0.936847 B\n0.071508 0.009248 0.275886 B\n0.571508 0.990752 0.224114 B\n0.928492 0.990752 0.724114 B\n0.428492 0.009248 0.775886 B\n0.934095 0.215215 0.281529 B\n0.434095 0.784785 0.218471 B\n0.065905 0.784785 0.718471 B\n0.565905 0.215215 0.781529 B\n0.326213 0.876317 0.478104 O\n0.826213 0.123683 0.021896 O\n0.673787 0.123683 0.521896 O\n0.173787 0.876317 0.978104 O\n0.015076 0.824536 0.330527 O\n0.515076 0.175464 0.169473 O\n0.984924 0.175464 0.669473 O\n0.484924 0.824536 0.830527 O\n0.374357 0.757010 0.331090 O\n0.874357 0.242990 0.168910 O\n0.625643 0.242990 0.668910 O\n0.125643 0.757010 0.831090 O\n0.165497 0.341865 0.421626 O\n0.665497 0.658135 0.078374 O\n0.834503 0.658135 0.578374 O\n0.334503 0.341865 0.921626 O\n0.020563 0.102378 0.328828 O\n0.520563 0.897622 0.171172 O\n0.979437 0.897622 0.671172 O\n0.479437 0.102378 0.828828 O\n0.905869 0.300493 0.350395 O\n0.405869 0.699507 0.149605 O\n0.094131 0.699507 0.649605 O\n0.594131 0.300493 0.850395 O\n0.470911 0.178051 0.276095 O\n0.970911 0.821949 0.223905 O\n0.529089 0.821949 0.723905 O\n0.029089 0.178051 0.776095 O\n0.702789 0.577860 0.394428 O\n0.202789 0.422140 0.105572 O\n0.297211 0.422140 0.605572 O\n0.797211 0.577860 0.894428 O\n0.782549 0.611861 0.323564 O\n0.282549 0.388139 0.176436 O\n0.217451 0.388139 0.676436 O\n0.717451 0.611861 0.823564 O\n0.651971 0.951923 0.304757 O\n0.151971 0.048077 0.195243 O\n0.348029 0.048077 0.695243 O\n0.848029 0.951923 0.804757 O\n0.512803 0.246516 0.493306 O\n0.012803 0.753484 0.006694 O\n0.487197 0.753484 0.506694 O\n0.987197 0.246516 0.993306 O\n0.139605 0.502856 0.346912 O\n0.639605 0.497144 0.153088 O\n0.860395 0.497144 0.653088 O\n0.360395 0.502856 0.846912 O\n",
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{
"id": "mp-1247603",
"created_at": "2022-09-04T14:39:06.060133Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O20\n1.0\n7.825378 -0.039943 0.074913\n-0.039943 7.825378 0.074913\n0.074892 0.074892 7.703042\nSr Ca Ti Mn O\n1 7 1 7 20\ndirect\n0.251365 0.251365 0.250000 Sr\n0.274493 0.274493 0.705361 Ca\n0.256429 0.737380 0.265019 Ca\n0.261275 0.730930 0.713465 Ca\n0.737380 0.256429 0.265019 Ca\n0.730930 0.261275 0.713465 Ca\n0.742280 0.742280 0.267977 Ca\n0.736348 0.736348 0.714562 Ca\n0.999624 0.999624 0.999814 Ti\n0.000837 0.000837 0.514425 Mn\n0.998538 0.493914 0.002475 Mn\n0.001249 0.506494 0.492791 Mn\n0.493914 0.998538 0.002475 Mn\n0.506494 0.001249 0.492791 Mn\n0.506612 0.506612 0.994373 Mn\n0.504388 0.504388 0.493856 Mn\n0.944007 0.944007 0.785458 O\n0.018369 0.529785 0.244207 O\n0.995935 0.517833 0.750806 O\n0.529785 0.018369 0.244207 O\n0.517833 0.995935 0.750806 O\n0.509834 0.509834 0.743836 O\n0.216493 0.957822 0.050938 O\n0.250998 0.002720 0.511157 O\n0.254669 0.506920 0.004693 O\n0.260789 0.502730 0.489536 O\n0.758607 0.005690 0.478141 O\n0.749878 0.516908 0.037900 O\n0.746248 0.501610 0.474041 O\n0.957822 0.216493 0.050938 O\n0.002720 0.250998 0.511157 O\n0.005690 0.758607 0.478141 O\n0.506920 0.254669 0.004693 O\n0.502730 0.260789 0.489536 O\n0.516908 0.749878 0.037900 O\n0.501610 0.746248 0.474041 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9456127968295296,
"density_atomic": 0.07633472841751171,
"volume": 471.6071013326793,
"volume_molar": 7.889123187891608,
"formula_full": "Sr1 Ca7 Ti1 Mn7 O20",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -279.27768099,
"energy_per_atom": -7.757713360833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.86168099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9998729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.558000Z",
"spacegroup": 8
},
{
"id": "mp-1178534",
"created_at": "2022-09-04T14:39:07.458776Z",
"structure_string": "Be2 Cl2 O2\n1.0\n15.073378 -1.348058 0.000000\n15.073378 1.348058 0.000000\n14.952818 0.000000 2.331790\nBe Cl O\n2 2 2\ndirect\n0.040028 0.040028 0.040028 Be\n0.959972 0.959972 0.959972 Be\n0.210643 0.210643 0.210643 Cl\n0.789357 0.789357 0.789357 Cl\n0.373353 0.373353 0.373353 O\n0.626647 0.626647 0.626647 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Be",
"Cl",
"O"
],
"chemical_system": "Be-Cl-O",
"density": 2.119051680265983,
"density_atomic": 0.06331588052995854,
"volume": 94.76295598796956,
"volume_molar": 9.511264329887293,
"formula_full": "Be2 Cl2 O2",
"formula_reduced": "BeClO",
"formula_anonymous": "ABC",
"energy": -31.671194959999998,
"energy_per_atom": -5.278532493333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.29719496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1006582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.585000Z",
"spacegroup": 166
}
]
}