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{
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{
"id": "mp-6285",
"created_at": "2022-09-04T14:39:29.534810Z",
"structure_string": "Ba4 Nd8 Ti12 O40\n1.0\n7.676021 0.000000 0.000000\n0.000000 7.784854 0.000000\n0.000000 1.911409 14.417588\nBa Nd Ti O\n4 8 12 40\ndirect\n0.750000 0.128731 0.494212 Ba\n0.250000 0.871269 0.505788 Ba\n0.750000 0.634834 0.466376 Ba\n0.250000 0.365166 0.533624 Ba\n0.250000 0.215289 0.135088 Nd\n0.750000 0.784711 0.864912 Nd\n0.250000 0.294871 0.844013 Nd\n0.750000 0.705129 0.155987 Nd\n0.250000 0.706919 0.167450 Nd\n0.750000 0.293081 0.832550 Nd\n0.250000 0.784973 0.851840 Nd\n0.750000 0.215027 0.148160 Nd\n0.501940 0.932830 0.290435 Ti\n0.001940 0.067170 0.709565 Ti\n0.498060 0.067170 0.709565 Ti\n0.998060 0.932830 0.290435 Ti\n0.499607 0.421254 0.294548 Ti\n0.999607 0.578746 0.705452 Ti\n0.500393 0.578746 0.705452 Ti\n0.000393 0.421254 0.294548 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.063564 0.978192 O\n0.750000 0.936436 0.021808 O\n0.750000 0.093387 0.706078 O\n0.250000 0.906613 0.293922 O\n0.250000 0.049510 0.756669 O\n0.750000 0.950490 0.243331 O\n0.484601 0.187412 0.251422 O\n0.984601 0.812588 0.748578 O\n0.515399 0.812588 0.748578 O\n0.015399 0.187412 0.251422 O\n0.548720 0.915070 0.410344 O\n0.048720 0.084930 0.589656 O\n0.451280 0.084930 0.589656 O\n0.951280 0.915070 0.410344 O\n0.451996 0.947431 0.131567 O\n0.750000 0.555076 0.713984 O\n0.951996 0.052569 0.868433 O\n0.048004 0.947431 0.131567 O\n0.545858 0.244736 0.020001 O\n0.045858 0.755264 0.979999 O\n0.454142 0.755264 0.979999 O\n0.954142 0.244736 0.020001 O\n0.250000 0.444753 0.984589 O\n0.750000 0.555247 0.015411 O\n0.033697 0.491261 0.131866 O\n0.533697 0.508739 0.868134 O\n0.966303 0.508739 0.868134 O\n0.466303 0.491261 0.131866 O\n0.966946 0.381967 0.416207 O\n0.466946 0.618033 0.583793 O\n0.033054 0.618033 0.583793 O\n0.533054 0.381967 0.416207 O\n0.978811 0.681093 0.272645 O\n0.478811 0.318907 0.727355 O\n0.021189 0.318907 0.727355 O\n0.521189 0.681093 0.272645 O\n0.750000 0.421591 0.252445 O\n0.250000 0.578409 0.747555 O\n0.250000 0.444924 0.286016 O\n0.548004 0.052569 0.868433 O\n",
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"formula_full": "Ba4 Nd8 Ti12 O40",
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{
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"created_at": "2022-09-04T14:39:14.631698Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.540914 0.000000 0.000000\n0.000000 8.535982 0.000000\n0.000000 0.722333 10.068165\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001307 0.256806 0.878315 Na\n0.501307 0.743194 0.121685 Na\n0.255996 0.086294 0.623182 Li\n0.250168 0.092302 0.128994 Li\n0.019800 0.272447 0.375358 Li\n0.473338 0.275368 0.371700 Li\n0.480030 0.275738 0.873325 Li\n0.519800 0.727553 0.624642 Li\n0.973338 0.724632 0.628300 Li\n0.980030 0.724262 0.126675 Li\n0.755996 0.913706 0.376818 Li\n0.750168 0.907698 0.871006 Li\n0.745722 0.338168 0.640874 Fe\n0.748707 0.340216 0.146861 Fe\n0.245722 0.661832 0.359126 Fe\n0.248707 0.659784 0.853139 Fe\n0.250937 0.409469 0.603167 P\n0.248206 0.410246 0.109230 P\n0.750937 0.590531 0.396833 P\n0.748206 0.589754 0.890770 P\n0.750465 0.034577 0.606430 C\n0.756877 0.039920 0.105157 C\n0.250465 0.965423 0.393570 C\n0.256877 0.960080 0.894843 C\n0.247792 0.112204 0.419189 O\n0.280750 0.102505 0.928101 O\n0.756549 0.076990 0.727930 O\n0.752161 0.074896 0.228509 O\n0.746546 0.142742 0.507824 O\n0.736512 0.153141 0.011389 O\n0.059346 0.312312 0.648846 O\n0.432513 0.303755 0.656066 O\n0.063903 0.299879 0.149435 O\n0.435550 0.316900 0.169414 O\n0.255668 0.427684 0.447841 O\n0.757159 0.424404 0.343766 O\n0.269407 0.431041 0.955099 O\n0.724587 0.426450 0.835520 O\n0.257159 0.575596 0.656234 O\n0.755668 0.572316 0.552159 O\n0.224587 0.573550 0.164480 O\n0.769407 0.568959 0.044901 O\n0.559346 0.687688 0.351154 O\n0.932513 0.696245 0.343934 O\n0.563903 0.700121 0.850565 O\n0.935550 0.683100 0.830586 O\n0.246546 0.857258 0.492176 O\n0.236512 0.846859 0.988611 O\n0.256549 0.923010 0.272070 O\n0.252161 0.925104 0.771491 O\n0.747792 0.887796 0.580811 O\n0.780750 0.897495 0.071899 O\n",
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"structure_string": "Rb8 Na4 H20 C8 O32\n1.0\n8.230537 0.000000 0.000000\n0.000000 9.504685 0.000000\n0.000000 0.000000 12.193454\nRb Na H C O\n8 4 20 8 32\ndirect\n0.489206 0.778490 0.108019 Rb\n0.989206 0.221510 0.891981 Rb\n0.010794 0.278490 0.391981 Rb\n0.510794 0.721510 0.608019 Rb\n0.510794 0.221510 0.891981 Rb\n0.010794 0.778490 0.108019 Rb\n0.989206 0.721510 0.608019 Rb\n0.489206 0.278490 0.391981 Rb\n0.750000 0.939266 0.316184 Na\n0.250000 0.060734 0.683816 Na\n0.750000 0.439266 0.183816 Na\n0.250000 0.560734 0.816184 Na\n0.750000 0.496051 0.471284 H\n0.250000 0.503949 0.528716 H\n0.750000 0.996051 0.028716 H\n0.250000 0.003949 0.971284 H\n0.889910 0.617105 0.866368 H\n0.389910 0.382895 0.133632 H\n0.610090 0.117105 0.633632 H\n0.110090 0.882895 0.366368 H\n0.110090 0.382895 0.133632 H\n0.610090 0.617105 0.866368 H\n0.389910 0.882895 0.366368 H\n0.889910 0.117105 0.633632 H\n0.882965 0.483233 0.790879 H\n0.382965 0.516767 0.209121 H\n0.617035 0.983233 0.709121 H\n0.117035 0.016767 0.290879 H\n0.117035 0.516767 0.209121 H\n0.617035 0.483233 0.790879 H\n0.382965 0.016767 0.290879 H\n0.882965 0.983233 0.709121 H\n0.750000 0.650131 0.356133 C\n0.250000 0.349869 0.643867 C\n0.750000 0.150131 0.143867 C\n0.250000 0.849869 0.856133 C\n0.750000 0.359696 0.631648 C\n0.250000 0.640304 0.368352 C\n0.750000 0.859696 0.868352 C\n0.250000 0.140304 0.131648 C\n0.750000 0.740299 0.433234 O\n0.250000 0.259701 0.566766 O\n0.750000 0.240299 0.066766 O\n0.250000 0.759701 0.933234 O\n0.750000 0.679297 0.253814 O\n0.250000 0.320703 0.746186 O\n0.750000 0.179297 0.246186 O\n0.250000 0.820703 0.753814 O\n0.750000 0.510434 0.382205 O\n0.250000 0.489566 0.617795 O\n0.750000 0.010434 0.117795 O\n0.250000 0.989566 0.882205 O\n0.750000 0.483410 0.584355 O\n0.250000 0.516590 0.415645 O\n0.750000 0.983410 0.915645 O\n0.250000 0.016590 0.084355 O\n0.750000 0.245554 0.572981 O\n0.250000 0.754446 0.427019 O\n0.750000 0.745554 0.927019 O\n0.250000 0.254446 0.072981 O\n0.750000 0.354678 0.738316 O\n0.250000 0.645322 0.261684 O\n0.750000 0.854678 0.761684 O\n0.250000 0.145322 0.238316 O\n0.960531 0.545626 0.830754 O\n0.460531 0.454374 0.169246 O\n0.539469 0.045626 0.669246 O\n0.039469 0.954374 0.330754 O\n0.039469 0.454374 0.169246 O\n0.539469 0.545626 0.830754 O\n0.460531 0.954374 0.330754 O\n0.960531 0.045626 0.669246 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
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"H",
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"O"
],
"chemical_system": "C-H-Na-O-Rb",
"density": 2.4439981896208223,
"density_atomic": 0.07548138360230904,
"volume": 953.877586284699,
"volume_molar": 7.978312628354864,
"formula_full": "Rb8 Na4 H20 C8 O32",
"formula_reduced": "Rb2NaH5(CO4)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -439.43740699,
"energy_per_atom": -6.103297319305556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.45340699,
"band_gap": 4.1978,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026059,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.063000Z",
"spacegroup": 62
},
{
"id": "mp-1184001",
"created_at": "2022-09-04T14:39:18.130526Z",
"structure_string": "Ga1 Cu3\n1.0\n-1.808396 1.808396 3.840026\n1.808396 -1.808396 3.840026\n1.808397 1.808396 -3.840026\nGa Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga",
"density": 8.60683895027824,
"density_atomic": 0.07963035274121409,
"volume": 50.23210198502272,
"volume_molar": 7.562619720612057,
"formula_full": "Ga1 Cu3",
"formula_reduced": "GaCu3",
"formula_anonymous": "AB3",
"energy": -15.68976693,
"energy_per_atom": -3.9224417325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.68976693,
"band_gap": 0.0,
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"total_magnetization": 0.0027531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.062000Z",
"spacegroup": 139
},
{
"id": "mp-727148",
"created_at": "2022-09-04T14:39:28.816556Z",
"structure_string": "Pr2 Cl6 O12\n1.0\n5.902722 0.000000 0.000000\n0.000000 6.962997 0.000000\n0.000000 2.925980 8.048487\nPr Cl O\n2 6 12\ndirect\n0.120425 0.500000 0.250000 Pr\n0.879575 0.500000 0.750000 Pr\n0.629244 0.242040 0.505017 Cl\n0.370756 0.757960 0.494983 Cl\n0.629244 0.757960 0.994983 Cl\n0.370756 0.242040 0.005017 Cl\n0.139475 0.000000 0.750000 Cl\n0.860525 0.000000 0.250000 Cl\n0.016086 0.851632 0.193629 O\n0.983914 0.148368 0.806371 O\n0.016086 0.148368 0.306371 O\n0.983914 0.851632 0.693629 O\n0.458234 0.720237 0.141716 O\n0.541766 0.279763 0.858284 O\n0.458234 0.279763 0.358284 O\n0.541766 0.720237 0.641716 O\n0.195020 0.431517 0.971966 O\n0.804980 0.568483 0.028034 O\n0.195020 0.568483 0.528034 O\n0.804980 0.431517 0.471966 O\n",
"nsites": 20,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Pr",
"density": 3.446222911256035,
"density_atomic": 0.060459870263032525,
"volume": 330.7979311399344,
"volume_molar": 9.960558522207362,
"formula_full": "Pr2 Cl6 O12",
"formula_reduced": "Pr(ClO2)3",
"formula_anonymous": "AB3C6",
"energy": -102.22129422,
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"total_magnetization": 4e-06,
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"updated_at": "2021-11-28T01:34:25.060000Z",
"spacegroup": 13
}
]
}