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{
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{
"id": "mp-1210656",
"created_at": "2022-09-04T14:46:19.174111Z",
"structure_string": "Mg2 Zn4 As4 O16\n1.0\n8.585071 0.000000 0.000000\n0.000000 5.352667 0.000000\n0.000000 4.482738 7.838504\nMg Zn As O\n2 4 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.360853 0.981744 0.111709 Zn\n0.639147 0.018256 0.888291 Zn\n0.860853 0.018256 0.388291 Zn\n0.139147 0.981744 0.611709 Zn\n0.693390 0.648632 0.306725 As\n0.306610 0.351368 0.693275 As\n0.193390 0.351368 0.193275 As\n0.806610 0.648632 0.806725 As\n0.636970 0.726875 0.460412 O\n0.363030 0.273125 0.539588 O\n0.136970 0.273125 0.039588 O\n0.863030 0.726875 0.960412 O\n0.567162 0.793308 0.135905 O\n0.432838 0.206692 0.864095 O\n0.067162 0.206692 0.364095 O\n0.932838 0.793308 0.635905 O\n0.871744 0.823292 0.245090 O\n0.128256 0.176708 0.754910 O\n0.371744 0.176708 0.254910 O\n0.628256 0.823292 0.745090 O\n0.696475 0.284226 0.384495 O\n0.303525 0.715774 0.615505 O\n0.196475 0.715774 0.115505 O\n0.803525 0.284226 0.884495 O\n",
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{
"id": "mp-1188749",
"created_at": "2022-09-04T14:46:19.177812Z",
"structure_string": "Tb4 Ga4 Pd8\n1.0\n5.652024 0.000000 0.000000\n0.000000 7.162417 0.000000\n0.000000 0.000000 7.430465\nTb Ga Pd\n4 4 8\ndirect\n0.349566 0.750000 0.032594 Tb\n0.150434 0.750000 0.532594 Tb\n0.650434 0.250000 0.967406 Tb\n0.849566 0.250000 0.467406 Tb\n0.650064 0.750000 0.380477 Ga\n0.849936 0.750000 0.880477 Ga\n0.349936 0.250000 0.619523 Ga\n0.150064 0.250000 0.119523 Ga\n0.912289 0.551904 0.178143 Pd\n0.587711 0.948096 0.678143 Pd\n0.087711 0.051904 0.821857 Pd\n0.412289 0.448096 0.321857 Pd\n0.087711 0.448096 0.821857 Pd\n0.412289 0.051904 0.321857 Pd\n0.912289 0.948096 0.178143 Pd\n0.587711 0.551904 0.678143 Pd\n",
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"formula_full": "Tb4 Ga4 Pd8",
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{
"id": "mp-1202803",
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"structure_string": "Pu8 U4 S20\n1.0\n7.202854 0.000000 0.000000\n0.000000 7.835909 0.000000\n0.000000 0.000000 11.281627\nPu U S\n8 4 20\ndirect\n0.524170 0.502739 0.321500 Pu\n0.975830 0.997261 0.821500 Pu\n0.475830 0.002739 0.678500 Pu\n0.024170 0.497261 0.178500 Pu\n0.475830 0.497261 0.678500 Pu\n0.024170 0.002739 0.178500 Pu\n0.524170 0.997261 0.321500 Pu\n0.975830 0.502739 0.821500 Pu\n0.079840 0.750000 0.488602 U\n0.420160 0.750000 0.988602 U\n0.920160 0.250000 0.511398 U\n0.579840 0.250000 0.011398 U\n0.829621 0.950218 0.594682 S\n0.670379 0.549782 0.094682 S\n0.170379 0.450218 0.405318 S\n0.329621 0.049782 0.905318 S\n0.170379 0.049782 0.405318 S\n0.329621 0.450218 0.905318 S\n0.829621 0.549782 0.594682 S\n0.670379 0.950218 0.094682 S\n0.828184 0.750000 0.308940 S\n0.671816 0.750000 0.808940 S\n0.171816 0.250000 0.691060 S\n0.328184 0.250000 0.191060 S\n0.465408 0.750000 0.501304 S\n0.034592 0.750000 0.001304 S\n0.534592 0.250000 0.498696 S\n0.965408 0.250000 0.998696 S\n0.202355 0.750000 0.721088 S\n0.297645 0.750000 0.221088 S\n0.797645 0.250000 0.278912 S\n0.702355 0.250000 0.778912 S\n",
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"formula_full": "Pu8 U4 S20",
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{
"id": "mp-1216802",
"created_at": "2022-09-04T14:46:19.200083Z",
"structure_string": "Tl1 V6 S8\n1.0\n4.617670 -7.998039 0.000000\n4.617670 7.998039 0.000000\n0.000000 0.000000 3.239422\nTl V S\n1 6 8\ndirect\n0.000000 0.000000 0.500000 Tl\n0.115865 0.626121 0.251859 V\n0.510255 0.884135 0.251859 V\n0.373879 0.489745 0.251859 V\n0.884135 0.373879 0.748141 V\n0.489745 0.115865 0.748141 V\n0.626121 0.510255 0.748141 V\n0.666667 0.333333 0.248848 S\n0.333333 0.666667 0.751152 S\n0.296600 0.947764 0.246536 S\n0.651164 0.703400 0.246536 S\n0.052236 0.348836 0.246536 S\n0.703400 0.052236 0.753464 S\n0.348836 0.296600 0.753464 S\n0.947764 0.651164 0.753464 S\n",
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"density": 5.319697718368882,
"density_atomic": 0.06268842022600257,
"volume": 239.2786410300724,
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"formula_full": "Tl1 V6 S8",
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"energy": -108.05958489,
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"updated_at": "2021-11-28T01:37:28.121000Z",
"spacegroup": 147
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{
"id": "mp-561303",
"created_at": "2022-09-04T14:46:19.202553Z",
"structure_string": "Na2 Sb2 P4 S12\n1.0\n7.702840 0.000000 0.000000\n0.000000 6.642952 0.000000\n0.000000 0.567571 9.586998\nNa Sb P S\n2 2 4 12\ndirect\n0.534808 0.302716 0.507278 Na\n0.034808 0.697284 0.492722 Na\n0.252356 0.187679 0.983806 Sb\n0.752356 0.812321 0.016194 Sb\n0.835466 0.310137 0.818682 P\n0.050972 0.194251 0.685835 P\n0.550972 0.805749 0.314165 P\n0.335466 0.689863 0.181318 P\n0.949903 0.342302 0.013499 S\n0.128440 0.945120 0.811525 S\n0.951879 0.134672 0.503700 S\n0.451879 0.865328 0.496300 S\n0.237099 0.407660 0.700010 S\n0.628440 0.054880 0.188475 S\n0.643945 0.091188 0.826972 S\n0.741834 0.567880 0.730867 S\n0.143945 0.908812 0.173028 S\n0.241834 0.432120 0.269133 S\n0.449903 0.657698 0.986501 S\n0.737099 0.592340 0.299990 S\n",
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"formula_full": "Na2 Sb2 P4 S12",
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"spacegroup": 4
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{
"id": "mp-1219955",
"created_at": "2022-09-04T14:46:19.204523Z",
"structure_string": "Pr2 Co5 Ni5\n1.0\n3.974403 0.000000 0.000000\n0.000000 4.983406 0.000000\n0.000000 0.000000 8.626412\nPr Co Ni\n2 5 5\ndirect\n0.000000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.500000 0.333792 Co\n0.000000 0.000000 0.833306 Co\n0.000000 0.000000 0.166694 Co\n0.000000 0.500000 0.666208 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Ni\n0.500000 0.750098 0.249997 Ni\n0.500000 0.249902 0.750003 Ni\n0.500000 0.249902 0.249997 Ni\n0.500000 0.750098 0.750003 Ni\n",
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{
"id": "mp-31150",
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"structure_string": "Sr8 Bi12\n1.0\n6.698854 0.000000 0.000000\n0.000000 6.895780 0.000000\n0.000000 0.000000 15.724758\nSr Bi\n8 12\ndirect\n0.941201 0.000000 0.250000 Sr\n0.558799 0.500000 0.250000 Sr\n0.058799 0.000000 0.750000 Sr\n0.441201 0.500000 0.750000 Sr\n0.750000 0.750000 0.000195 Sr\n0.750000 0.250000 0.499805 Sr\n0.250000 0.250000 0.999805 Sr\n0.250000 0.750000 0.500195 Sr\n0.750000 0.750000 0.429689 Bi\n0.750000 0.250000 0.070311 Bi\n0.250000 0.250000 0.570311 Bi\n0.250000 0.750000 0.929689 Bi\n0.421655 0.937281 0.154011 Bi\n0.421655 0.062719 0.345989 Bi\n0.078345 0.437281 0.345989 Bi\n0.078345 0.562719 0.154011 Bi\n0.578345 0.062719 0.845989 Bi\n0.578345 0.937281 0.654011 Bi\n0.921655 0.562719 0.654011 Bi\n0.921655 0.437281 0.845989 Bi\n",
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{
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{
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{
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"structure_string": "V6 Pb10 O24\n1.0\n5.171135 -8.956668 0.000000\n5.171135 8.956668 0.000000\n0.000000 0.000000 7.476251\nV Pb O\n6 10 24\ndirect\n0.395806 0.016974 0.250000 V\n0.604194 0.983026 0.750000 V\n0.983026 0.378832 0.250000 V\n0.016974 0.621168 0.750000 V\n0.621168 0.604194 0.250000 V\n0.378832 0.395806 0.750000 V\n0.256827 0.251958 0.250000 Pb\n0.743173 0.748042 0.750000 Pb\n0.748042 0.004869 0.250000 Pb\n0.251958 0.995131 0.750000 Pb\n0.995131 0.743173 0.250000 Pb\n0.004869 0.256827 0.750000 Pb\n0.333333 0.666667 0.010054 Pb\n0.666667 0.333333 0.989946 Pb\n0.666667 0.333333 0.510054 Pb\n0.333333 0.666667 0.489946 Pb\n0.342868 0.082393 0.064040 O\n0.657132 0.917607 0.935960 O\n0.917607 0.260475 0.064040 O\n0.657132 0.917607 0.564040 O\n0.082393 0.739525 0.935960 O\n0.342868 0.082393 0.435960 O\n0.739525 0.657132 0.064040 O\n0.082393 0.739525 0.564040 O\n0.260475 0.342868 0.935960 O\n0.917607 0.260475 0.435960 O\n0.260475 0.342868 0.564040 O\n0.739525 0.657132 0.435960 O\n0.181780 0.487943 0.250000 O\n0.818220 0.512057 0.750000 O\n0.512057 0.693837 0.250000 O\n0.487943 0.306163 0.750000 O\n0.306163 0.818220 0.250000 O\n0.693837 0.181780 0.750000 O\n0.595592 0.104696 0.250000 O\n0.404408 0.895304 0.750000 O\n0.895304 0.490896 0.250000 O\n0.104696 0.509104 0.750000 O\n0.509104 0.404408 0.250000 O\n0.490896 0.595592 0.750000 O\n",
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{
"id": "mp-1247394",
"created_at": "2022-09-04T14:46:19.198722Z",
"structure_string": "Mn4 Ru2 N6\n1.0\n5.184282 -0.192845 0.000000\n-2.757996 4.778377 0.000000\n0.000000 0.000000 4.923413\nMn Ru N\n4 2 6\ndirect\n0.357456 0.385561 0.520203 Mn\n0.642544 0.028105 0.520203 Mn\n0.642544 0.614439 0.020203 Mn\n0.357456 0.971895 0.020203 Mn\n0.000000 0.642146 0.442935 Ru\n0.000000 0.357854 0.942935 Ru\n0.331352 0.274588 0.881429 N\n0.668648 0.943235 0.881429 N\n0.668648 0.725412 0.381429 N\n0.331352 0.056765 0.381429 N\n0.000000 0.711528 0.841802 N\n0.000000 0.288472 0.341802 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Ru",
"N"
],
"chemical_system": "Mn-N-Ru",
"density": 7.039343405829298,
"density_atomic": 0.10054762700706743,
"volume": 119.34642673522795,
"volume_molar": 5.98934150835475,
"formula_full": "Mn4 Ru2 N6",
"formula_reduced": "Mn2RuN3",
"formula_anonymous": "AB2C3",
"energy": -107.88742632,
"energy_per_atom": -8.99061886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.72142632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6844934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.480000Z",
"spacegroup": 36
},
{
"id": "mp-800159",
"created_at": "2022-09-04T14:46:17.796090Z",
"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n5.234268 0.000000 0.000000\n-0.854576 5.151958 0.000000\n-1.842967 -2.803624 7.059399\nLi Mn Fe O\n5 3 2 10\ndirect\n0.381613 0.091869 0.414534 Li\n0.831077 0.716983 0.781884 Li\n0.500000 0.500000 0.500000 Li\n0.168923 0.283017 0.218116 Li\n0.618387 0.908131 0.585466 Li\n0.000000 0.500000 0.000000 Mn\n0.903369 0.100761 0.897118 Mn\n0.096631 0.899239 0.102882 Mn\n0.726609 0.321310 0.687915 Fe\n0.273391 0.678690 0.312085 Fe\n0.361230 0.374375 0.856502 O\n0.405145 0.797069 0.959154 O\n0.034783 0.213488 0.550316 O\n0.774763 0.013553 0.228153 O\n0.125972 0.556842 0.665285 O\n0.874028 0.443158 0.334715 O\n0.225237 0.986447 0.771847 O\n0.965217 0.786512 0.449684 O\n0.594855 0.202931 0.040846 O\n0.638770 0.625625 0.143498 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.110184058706699,
"density_atomic": 0.10505917775608029,
"volume": 190.36889900694567,
"volume_molar": 5.732141530730257,
"formula_full": "Li5 Mn3 Fe2 O10",
"formula_reduced": "Li5Mn3(FeO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -77.54085237,
"energy_per_atom": -3.8770426185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.15485237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.8140608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.124000Z",
"spacegroup": 2
}
]
}