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{
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{
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{
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{
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"structure_string": "K1 Rb2 Tl1 Cl6\n1.0\n0.000000 5.601303 5.601303\n5.601303 0.000000 5.601303\n5.601303 5.601303 0.000000\nK Rb Tl Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.766523 0.233477 0.233477 Cl\n0.233477 0.233477 0.766523 Cl\n0.233477 0.766523 0.766523 Cl\n0.233477 0.766523 0.233477 Cl\n0.766523 0.233477 0.766523 Cl\n0.766523 0.766523 0.233477 Cl\n",
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{
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{
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"created_at": "2022-09-04T14:45:40.465067Z",
"structure_string": "Sr2 Pr2 Pt1 O6\n1.0\n6.247705 -3.021252 0.000000\n6.247705 3.021252 0.000000\n4.786694 0.000000 5.024873\nSr Pr Pt O\n2 2 1 6\ndirect\n0.164619 0.164619 0.164619 Sr\n0.835381 0.835381 0.835381 Sr\n0.641480 0.641480 0.641480 Pr\n0.358520 0.358520 0.358520 Pr\n0.000000 0.000000 0.000000 Pt\n0.763938 0.421316 0.034600 O\n0.421316 0.034600 0.763938 O\n0.034600 0.763938 0.421316 O\n0.236062 0.578684 0.965400 O\n0.578684 0.965400 0.236062 O\n0.965400 0.236062 0.578684 O\n",
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{
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{
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"structure_string": "K3 Br1 O1\n1.0\n5.281323 0.000000 0.000000\n0.000000 5.281323 0.000000\n0.000000 0.000000 5.281323\nK Br O\n3 1 1\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "P8 H48 Rh4 C16 O16\n1.0\n5.919510 9.182868 0.000000\n-5.919510 9.182868 0.000000\n0.000000 1.591155 9.663382\nP H Rh C O\n8 48 4 16 16\ndirect\n0.862327 0.137673 0.750000 P\n0.137673 0.862327 0.250000 P\n0.345366 0.654634 0.750000 P\n0.654634 0.345366 0.250000 P\n0.951059 0.737806 0.821949 P\n0.262194 0.048941 0.678051 P\n0.048941 0.262194 0.178051 P\n0.737806 0.951059 0.321949 P\n0.631883 0.183601 0.834202 H\n0.816399 0.368117 0.665798 H\n0.368117 0.816399 0.165798 H\n0.183601 0.631883 0.334202 H\n0.699283 0.055046 0.713980 H\n0.944954 0.300717 0.786020 H\n0.300717 0.944954 0.286020 H\n0.055046 0.699283 0.213980 H\n0.651086 0.227594 0.650545 H\n0.772406 0.348914 0.849455 H\n0.348914 0.772406 0.349455 H\n0.227594 0.651086 0.150545 H\n0.582198 0.612856 0.742926 H\n0.387144 0.417802 0.757074 H\n0.417802 0.387144 0.257074 H\n0.612856 0.582198 0.242926 H\n0.501469 0.724208 0.599100 H\n0.275792 0.498531 0.900900 H\n0.498531 0.275792 0.400900 H\n0.724208 0.501469 0.099100 H\n0.548908 0.546123 0.602352 H\n0.453877 0.451092 0.897648 H\n0.451092 0.453877 0.397648 H\n0.546123 0.548908 0.102352 H\n0.098068 0.529167 0.729464 H\n0.470833 0.901932 0.770536 H\n0.901932 0.470833 0.270536 H\n0.529167 0.098068 0.229464 H\n0.924671 0.561448 0.723822 H\n0.438552 0.075329 0.776178 H\n0.075329 0.438552 0.276178 H\n0.561448 0.924671 0.223822 H\n0.000176 0.498322 0.883004 H\n0.501678 0.999824 0.616996 H\n0.999824 0.501678 0.116996 H\n0.498322 0.000176 0.383004 H\n0.754299 0.885512 0.950525 H\n0.114488 0.245701 0.549475 H\n0.245701 0.114488 0.049475 H\n0.885512 0.754299 0.450525 H\n0.781909 0.712864 0.994203 H\n0.287136 0.218091 0.505797 H\n0.218091 0.287136 0.005797 H\n0.712864 0.781909 0.494203 H\n0.710104 0.796825 0.836198 H\n0.203175 0.289896 0.663802 H\n0.289896 0.203175 0.163802 H\n0.796825 0.710104 0.336198 H\n0.099875 0.888265 0.625558 Rh\n0.111735 0.900125 0.874442 Rh\n0.900125 0.111735 0.374442 Rh\n0.888265 0.099875 0.125558 Rh\n0.693905 0.152589 0.736786 C\n0.847411 0.306095 0.763214 C\n0.306095 0.847411 0.263214 C\n0.152589 0.693905 0.236786 C\n0.510805 0.632154 0.665714 C\n0.367846 0.489195 0.834286 C\n0.489195 0.367846 0.334286 C\n0.632154 0.510805 0.165714 C\n0.998435 0.564520 0.787616 C\n0.435480 0.001565 0.712384 C\n0.001565 0.435480 0.212384 C\n0.564520 0.998435 0.287616 C\n0.782360 0.788672 0.908215 C\n0.211328 0.217640 0.591785 C\n0.217640 0.211328 0.091785 C\n0.788672 0.782360 0.408215 C\n0.953166 0.086367 0.615542 O\n0.913633 0.046834 0.884458 O\n0.046834 0.913633 0.384458 O\n0.086367 0.953166 0.115542 O\n0.244814 0.689969 0.639438 O\n0.310031 0.755186 0.860562 O\n0.755186 0.310031 0.360562 O\n0.689969 0.244814 0.139438 O\n0.943837 0.824011 0.682201 O\n0.175989 0.056163 0.817799 O\n0.056163 0.175989 0.317799 O\n0.824011 0.943837 0.182201 O\n0.048106 0.740821 0.921012 O\n0.259179 0.951894 0.578988 O\n0.951894 0.259179 0.078988 O\n0.740821 0.048106 0.421012 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
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"H",
"Rh",
"C",
"O"
],
"chemical_system": "C-H-O-P-Rh",
"density": 1.8271184898392292,
"density_atomic": 0.08757186194402164,
"volume": 1050.565763450467,
"volume_molar": 6.876798809929975,
"formula_full": "P8 H48 Rh4 C16 O16",
"formula_reduced": "P2H12Rh(CO)4",
"formula_anonymous": "AB2C4D4E12",
"energy": -527.0621341,
"energy_per_atom": -5.728936240217391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.0701341,
"band_gap": 1.1960000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.168000Z",
"spacegroup": 15
},
{
"id": "mp-1521800",
"created_at": "2022-09-04T14:45:40.136555Z",
"structure_string": "Na1 Ca1 Eu1 Se1 O6\n1.0\n0.000000 -3.998423 -3.998423\n3.998423 0.000000 -3.998423\n3.998423 -3.998423 0.000000\nNa Ca Eu Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Se\n0.724741 0.275259 0.275259 O\n0.275259 0.724741 0.724741 O\n0.724741 0.275259 0.724741 O\n0.275259 0.724741 0.275259 O\n0.724741 0.724741 0.275259 O\n0.275259 0.275259 0.724741 O\n",
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"elements": [
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"Eu",
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"O"
],
"chemical_system": "Ca-Eu-Na-O-Se",
"density": 5.065290099306992,
"density_atomic": 0.07821747525090098,
"volume": 127.84866767845222,
"volume_molar": 7.699226727381016,
"formula_full": "Na1 Ca1 Eu1 Se1 O6",
"formula_reduced": "NaCaEuSeO6",
"formula_anonymous": "ABCDE6",
"energy": -68.62564002,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9973486,
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"updated_at": "2021-11-28T01:37:13.730000Z",
"spacegroup": 216
}
]
}