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{
"id": "mp-1047348",
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"structure_string": "Zn2 Ag4 O8\n1.0\n1.549134 -5.298739 0.000000\n1.549134 5.298739 0.000000\n0.000000 0.000000 9.971833\nZn Ag O\n2 4 8\ndirect\n0.609654 0.390346 0.750000 Zn\n0.390346 0.609654 0.250000 Zn\n0.130564 0.869436 0.072040 Ag\n0.869436 0.130564 0.927960 Ag\n0.130564 0.869436 0.427960 Ag\n0.869436 0.130564 0.572040 Ag\n0.787170 0.212830 0.379872 O\n0.212830 0.787170 0.620128 O\n0.212830 0.787170 0.879872 O\n0.787170 0.212830 0.120128 O\n0.024371 0.975629 0.250000 O\n0.975629 0.024371 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
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{
"id": "mp-867822",
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"structure_string": "Li1 Y1 Au2\n1.0\n0.000000 3.445820 3.445820\n3.445820 0.000000 3.445820\n3.445820 3.445820 0.000000\nLi Y Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-1216792",
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"structure_string": "V11 Re1 B8\n1.0\n3.030276 0.000000 0.000000\n0.000000 5.751485 0.000000\n0.000000 0.001623 11.504321\nV Re B\n11 1 8\ndirect\n0.500000 0.827129 0.090791 V\n0.500000 0.822154 0.588384 V\n0.500000 0.172871 0.909209 V\n0.500000 0.177846 0.411616 V\n0.500000 0.680107 0.836261 V\n0.500000 0.678186 0.339020 V\n0.500000 0.319893 0.163739 V\n0.500000 0.321814 0.660980 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000258 0.748804 V\n0.000000 0.999742 0.251196 V\n0.000000 0.500000 0.000000 Re\n0.000000 0.388349 0.804526 B\n0.000000 0.388441 0.306719 B\n0.000000 0.611651 0.195474 B\n0.000000 0.611559 0.693281 B\n0.000000 0.111064 0.056106 B\n0.000000 0.110977 0.555389 B\n0.000000 0.888936 0.943894 B\n0.000000 0.889023 0.444611 B\n",
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"formula_full": "V11 Re1 B8",
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{
"id": "mp-1245744",
"created_at": "2022-09-04T14:43:15.159911Z",
"structure_string": "Si16 Pb16 N32\n1.0\n5.203968 0.000000 0.000000\n0.000000 11.196318 0.000000\n0.000000 0.000000 15.324254\nSi Pb N\n16 16 32\ndirect\n0.722274 0.992301 0.187451 Si\n0.222274 0.507699 0.812549 Si\n0.277726 0.492301 0.312549 Si\n0.777726 0.007699 0.687451 Si\n0.277726 0.007699 0.812549 Si\n0.777726 0.492301 0.187451 Si\n0.722274 0.507699 0.687451 Si\n0.222274 0.992301 0.312549 Si\n0.810850 0.251479 0.061707 Si\n0.310850 0.248521 0.938293 Si\n0.189150 0.751479 0.438293 Si\n0.689150 0.748521 0.561707 Si\n0.189150 0.748521 0.938293 Si\n0.689150 0.751479 0.061707 Si\n0.810850 0.248521 0.561707 Si\n0.310850 0.251479 0.438293 Si\n0.726914 0.972782 0.432616 Pb\n0.226914 0.527218 0.567384 Pb\n0.273086 0.472782 0.067384 Pb\n0.773086 0.027218 0.932616 Pb\n0.273086 0.027218 0.567384 Pb\n0.773086 0.472782 0.432616 Pb\n0.726914 0.527218 0.932616 Pb\n0.226914 0.972782 0.067384 Pb\n0.862726 0.226836 0.316179 Pb\n0.362726 0.273164 0.683821 Pb\n0.137274 0.726836 0.183821 Pb\n0.637274 0.773164 0.816179 Pb\n0.137274 0.773164 0.683821 Pb\n0.637274 0.726836 0.316179 Pb\n0.862726 0.273164 0.816179 Pb\n0.362726 0.226836 0.183821 Pb\n0.603424 0.484700 0.285117 N\n0.103424 0.015300 0.714883 N\n0.396576 0.984700 0.214883 N\n0.896576 0.515300 0.785117 N\n0.396576 0.515300 0.714883 N\n0.896576 0.984700 0.285117 N\n0.603424 0.015300 0.785117 N\n0.103424 0.484700 0.214883 N\n0.641159 0.267083 0.461649 N\n0.141159 0.232917 0.538351 N\n0.358841 0.767083 0.038351 N\n0.858841 0.732917 0.961649 N\n0.358841 0.732917 0.538351 N\n0.858841 0.767083 0.461649 N\n0.641159 0.232917 0.961649 N\n0.141159 0.267083 0.038351 N\n0.681913 0.376761 0.116650 N\n0.181913 0.123239 0.883350 N\n0.318087 0.876761 0.383350 N\n0.818087 0.623239 0.616650 N\n0.318087 0.623239 0.883350 N\n0.818087 0.876761 0.116650 N\n0.681913 0.123239 0.616650 N\n0.181913 0.376761 0.383350 N\n0.754875 0.129069 0.130542 N\n0.254875 0.370931 0.869458 N\n0.245125 0.629069 0.369458 N\n0.745125 0.870931 0.630542 N\n0.245125 0.870931 0.869458 N\n0.745125 0.629069 0.130542 N\n0.754875 0.370931 0.630542 N\n0.254875 0.129069 0.369458 N\n",
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{
"id": "mp-7956",
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"structure_string": "Na6 Sb2\n1.0\n2.687958 -4.655681 0.000000\n2.687958 4.655681 0.000000\n0.000000 0.000000 9.560530\nNa Sb\n6 2\ndirect\n0.333333 0.666667 0.917402 Na\n0.666667 0.333333 0.417402 Na\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.750000 Na\n0.333333 0.666667 0.582598 Na\n0.666667 0.333333 0.082598 Na\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n",
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{
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{
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{
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{
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"structure_string": "Bi2 P2 Pb8 O16\n1.0\n6.444372 0.000000 0.000000\n-0.019051 7.351033 0.000000\n-2.919976 -1.795599 10.509930\nBi P Pb O\n2 2 8 16\ndirect\n0.691191 0.775714 0.603860 Bi\n0.308809 0.224286 0.396140 Bi\n0.758616 0.294136 0.684042 P\n0.241384 0.705864 0.315958 P\n0.725379 0.116925 0.965777 Pb\n0.231186 0.557252 0.704742 Pb\n0.274621 0.883075 0.034223 Pb\n0.727240 0.620440 0.969190 Pb\n0.272760 0.379560 0.030810 Pb\n0.768814 0.442748 0.295258 Pb\n0.233240 0.046300 0.702043 Pb\n0.766760 0.953700 0.297957 Pb\n0.994761 0.313907 0.771176 O\n0.279741 0.898395 0.405107 O\n0.401909 0.686347 0.231226 O\n0.518802 0.810185 0.742595 O\n0.641075 0.895822 0.084457 O\n0.720259 0.101605 0.594893 O\n0.481198 0.189815 0.257405 O\n0.358925 0.104178 0.915543 O\n0.647717 0.395160 0.080265 O\n0.277008 0.554108 0.402826 O\n0.352283 0.604840 0.919735 O\n0.013451 0.807625 0.728650 O\n0.986549 0.192375 0.271350 O\n0.722992 0.445892 0.597174 O\n0.005239 0.686093 0.228824 O\n0.598091 0.313653 0.768774 O\n",
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"updated_at": "2021-11-28T01:36:11.786000Z",
"spacegroup": 2
},
{
"id": "mp-1112188",
"created_at": "2022-09-04T14:43:16.322546Z",
"structure_string": "K2 Al1 In1 F6\n1.0\n0.000000 4.439099 4.439099\n4.439099 0.000000 4.439099\n4.439099 4.439099 0.000000\nK Al In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.792940 0.207060 0.207060 F\n0.207060 0.207060 0.792940 F\n0.207060 0.792940 0.792940 F\n0.207060 0.792940 0.207060 F\n0.792940 0.207060 0.792940 F\n0.792940 0.792940 0.207060 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Al",
"In",
"F"
],
"chemical_system": "Al-F-In-K",
"density": 3.1700316443884113,
"density_atomic": 0.05715911714683537,
"volume": 174.95021790331575,
"volume_molar": 10.535748382064394,
"formula_full": "K2 Al1 In1 F6",
"formula_reduced": "K2AlInF6",
"formula_anonymous": "ABC2D6",
"energy": -51.59941348,
"energy_per_atom": -5.159941348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.82741348,
"band_gap": 3.8745,
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"total_magnetization": 0.0001806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.197000Z",
"spacegroup": 225
},
{
"id": "mp-862262",
"created_at": "2022-09-04T14:43:16.026809Z",
"structure_string": "La1 Cd1 Hg2\n1.0\n0.000000 3.732614 3.732614\n3.732614 0.000000 3.732614\n3.732614 3.732614 0.000000\nLa Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-La",
"density": 10.417368484311014,
"density_atomic": 0.03845835940414428,
"volume": 104.00859688177337,
"volume_molar": 15.658860266803408,
"formula_full": "La1 Cd1 Hg2",
"formula_reduced": "LaCdHg2",
"formula_anonymous": "ABC2",
"energy": -8.29678062,
"energy_per_atom": -2.074195155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.29678062,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0004075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.059000Z",
"spacegroup": 225
}
]
}