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{
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{
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{
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{
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"structure_string": "Na2 Sm6 Ti4 Sb4 O28\n1.0\n7.347890 0.000000 0.000000\n0.000000 7.386865 0.000000\n0.000000 7.320640 10.413998\nNa Sm Ti Sb O\n2 6 4 4 28\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.227785 0.500000 0.750000 Sm\n0.243034 0.000000 0.750000 Sm\n0.772215 0.500000 0.250000 Sm\n0.500000 0.000000 0.500000 Sm\n0.756966 0.000000 0.250000 Sm\n0.500000 0.000000 0.000000 Sm\n0.262861 0.500000 0.250000 Ti\n0.500000 0.500000 0.000000 Ti\n0.737139 0.500000 0.750000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Sb\n0.744925 0.000000 0.750000 Sb\n0.000000 0.500000 0.000000 Sb\n0.255075 0.000000 0.250000 Sb\n0.052914 0.556702 0.131653 O\n0.744286 0.130749 0.370950 O\n0.268971 0.179519 0.320888 O\n0.046872 0.171421 0.128313 O\n0.046872 0.828579 0.371687 O\n0.947086 0.556702 0.631653 O\n0.552954 0.573284 0.621985 O\n0.749833 0.576699 0.423079 O\n0.255714 0.130749 0.870950 O\n0.250167 0.423301 0.576921 O\n0.731029 0.179519 0.820888 O\n0.953128 0.171421 0.628313 O\n0.052914 0.443298 0.368347 O\n0.544948 0.176766 0.622741 O\n0.544948 0.823234 0.877259 O\n0.953128 0.828579 0.871687 O\n0.447046 0.573284 0.121985 O\n0.731029 0.820481 0.679112 O\n0.255714 0.869251 0.629050 O\n0.749833 0.423301 0.076921 O\n0.250167 0.576699 0.923079 O\n0.947086 0.443298 0.868347 O\n0.552954 0.426716 0.878015 O\n0.455052 0.176766 0.122741 O\n0.455052 0.823234 0.377259 O\n0.268971 0.820481 0.179112 O\n0.744286 0.869251 0.129050 O\n0.447046 0.426716 0.378015 O\n",
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{
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"structure_string": "Cs2 Mg12 Mn2\n1.0\n5.357162 0.000000 0.000000\n0.000000 6.822142 0.000000\n0.000000 0.000000 11.706535\nCs Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.834169 Cs\n0.500000 0.000000 0.334169 Cs\n0.500000 0.246673 0.081514 Mg\n0.500000 0.753327 0.081514 Mg\n0.000000 0.220474 0.920071 Mg\n0.000000 0.779526 0.920071 Mg\n0.000000 0.500000 0.171438 Mg\n0.000000 0.500000 0.651342 Mg\n0.500000 0.746673 0.581514 Mg\n0.500000 0.253327 0.581514 Mg\n0.000000 0.720474 0.420071 Mg\n0.000000 0.279526 0.420071 Mg\n0.000000 0.000000 0.671438 Mg\n0.000000 0.000000 0.151342 Mg\n0.500000 0.500000 0.339910 Mn\n0.500000 0.000000 0.839910 Mn\n",
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{
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"structure_string": "Mn3 As1 N1\n1.0\n3.826193 0.000000 0.000000\n0.000000 3.826193 0.000000\n0.000000 0.000000 3.826193\nMn As N\n3 1 1\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "Rb2 Mg12 Cd2\n1.0\n5.411857 0.000000 0.000000\n0.000000 6.909162 0.000000\n0.000000 0.000000 11.796745\nRb Mg Cd\n2 12 2\ndirect\n0.000000 0.000000 0.168156 Rb\n0.000000 0.500000 0.668156 Rb\n0.000000 0.245426 0.418604 Mg\n0.000000 0.754574 0.418604 Mg\n0.000000 0.000000 0.662163 Mg\n0.500000 0.227266 0.574989 Mg\n0.500000 0.772734 0.574989 Mg\n0.500000 0.000000 0.833406 Mg\n0.000000 0.745426 0.918604 Mg\n0.000000 0.254574 0.918604 Mg\n0.000000 0.500000 0.162163 Mg\n0.500000 0.727266 0.074989 Mg\n0.500000 0.272734 0.074989 Mg\n0.500000 0.500000 0.333406 Mg\n0.500000 0.000000 0.349089 Cd\n0.500000 0.500000 0.849089 Cd\n",
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{
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"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.269477 0.000000 0.000000\n-0.091459 8.300713 0.000000\n-2.498590 -2.319213 8.604866\nLi Mn B O\n4 6 6 18\ndirect\n0.985445 0.369390 0.292369 Li\n0.335645 0.951286 0.357326 Li\n0.659319 0.043313 0.641767 Li\n0.307631 0.700397 0.955972 Li\n0.780893 0.029857 0.205761 Mn\n0.864898 0.629279 0.114287 Mn\n0.554092 0.305197 0.451367 Mn\n0.457638 0.690204 0.555927 Mn\n0.129951 0.357547 0.889223 Mn\n0.199782 0.967977 0.780384 Mn\n0.223467 0.133757 0.103711 B\n0.436494 0.526029 0.229364 B\n0.109183 0.179035 0.553366 B\n0.896502 0.824214 0.443973 B\n0.570333 0.489222 0.783679 B\n0.771780 0.851802 0.889586 B\n0.981450 0.176347 0.117406 O\n0.684951 0.810313 0.007799 O\n0.258014 0.576566 0.111009 O\n0.410013 0.090085 0.224164 O\n0.696159 0.506398 0.231312 O\n0.344138 0.488719 0.347271 O\n0.927697 0.227970 0.435234 O\n0.970089 0.831402 0.309081 O\n0.361540 0.148480 0.546411 O\n0.644627 0.846680 0.453808 O\n0.021927 0.147200 0.676282 O\n0.101768 0.806544 0.570443 O\n0.636395 0.506630 0.652612 O\n0.320782 0.503384 0.796300 O\n0.585904 0.900566 0.772616 O\n0.779520 0.464445 0.907243 O\n0.297291 0.148708 0.970334 O\n0.031520 0.839887 0.890811 O\n",
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"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n5.092034 -0.000030 0.143230\n0.314691 6.401654 8.547636\n0.314769 -6.401523 8.547535\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.785143 0.400238 0.387664 Li\n0.785145 0.900238 0.887664 Li\n0.214858 0.599763 0.612335 Li\n0.214856 0.099763 0.112335 Li\n0.214851 0.362335 0.849765 Li\n0.214849 0.862336 0.349765 Li\n0.785151 0.637666 0.150234 Li\n0.785153 0.137664 0.650234 Li\n0.786071 0.051643 0.301524 Fe\n0.213931 0.948357 0.698476 Fe\n0.786257 0.551741 0.801414 Fe\n0.213707 0.448264 0.198604 Fe\n0.727364 0.337154 0.087115 P\n0.727389 0.837145 0.587125 P\n0.272634 0.662845 0.912884 P\n0.272612 0.162854 0.412874 P\n0.742878 0.404896 0.654899 C\n0.742899 0.904894 0.154895 C\n0.257125 0.595104 0.345101 C\n0.257103 0.095105 0.845105 C\n0.973860 0.434917 0.684920 O\n0.973859 0.934912 0.184915 O\n0.026141 0.565082 0.315079 O\n0.026142 0.065087 0.815084 O\n0.457883 0.541976 0.291978 O\n0.457903 0.041979 0.791982 O\n0.542119 0.458022 0.708023 O\n0.542099 0.958020 0.208018 O\n0.169072 0.579019 0.829011 O\n0.169076 0.079023 0.329011 O\n0.830930 0.420980 0.170989 O\n0.830926 0.920977 0.670989 O\n0.420620 0.347324 0.097341 O\n0.420627 0.847307 0.597330 O\n0.579380 0.652676 0.902659 O\n0.579374 0.152693 0.402669 O\n0.713886 0.832033 0.082034 O\n0.713894 0.332034 0.582033 O\n0.286115 0.167965 0.917966 O\n0.286106 0.667965 0.417967 O\n0.171984 0.805986 0.863024 O\n0.171990 0.305987 0.363023 O\n0.171887 0.613040 0.055982 O\n0.171891 0.113050 0.555976 O\n0.828114 0.386960 0.944018 O\n0.828109 0.886950 0.444023 O\n0.828017 0.194013 0.136975 O\n0.828011 0.694012 0.636976 O\n",
"nsites": 48,
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"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.6811661902134105,
"density_atomic": 0.08622610623415237,
"volume": 556.67595460768,
"volume_molar": 6.984126992405874,
"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.93784661,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -327.67784661,
"band_gap": 2.1712,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.948000Z",
"spacegroup": 11
},
{
"id": "mp-1229016",
"created_at": "2022-09-04T14:39:11.098076Z",
"structure_string": "Ba10 Zn4 Cu1 W5 O30\n1.0\n2.916423 9.673713 0.000000\n-2.916423 9.673713 0.000000\n0.000000 7.032237 12.439593\nBa Zn Cu W O\n10 4 1 5 30\ndirect\n0.399997 0.399997 0.650026 Ba\n0.999995 0.999995 0.249601 Ba\n0.599688 0.599688 0.850464 Ba\n0.200019 0.200019 0.449987 Ba\n0.800307 0.800307 0.049914 Ba\n0.600003 0.600003 0.349974 Ba\n0.199693 0.199693 0.950086 Ba\n0.799981 0.799981 0.550013 Ba\n0.400312 0.400312 0.149536 Ba\n0.000005 0.000005 0.750399 Ba\n0.599970 0.599970 0.600039 Zn\n0.200034 0.200034 0.200047 Zn\n0.799966 0.799966 0.799953 Zn\n0.400030 0.400030 0.399961 Zn\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 W\n0.599869 0.599869 0.099850 W\n0.199826 0.199826 0.700263 W\n0.800174 0.800174 0.299737 W\n0.400131 0.400131 0.900150 W\n0.904836 0.904836 0.642757 O\n0.504818 0.504818 0.242797 O\n0.104759 0.104759 0.842855 O\n0.704929 0.704929 0.442604 O\n0.304805 0.304805 0.042775 O\n0.190402 0.714370 0.452429 O\n0.790419 0.314328 0.052370 O\n0.390432 0.914392 0.652379 O\n0.990413 0.514327 0.252388 O\n0.590495 0.114434 0.852438 O\n0.285630 0.809598 0.547571 O\n0.885566 0.409505 0.147562 O\n0.485673 0.009587 0.747612 O\n0.085608 0.609568 0.347621 O\n0.685672 0.209581 0.947630 O\n0.095164 0.095164 0.357243 O\n0.695195 0.695195 0.957225 O\n0.295071 0.295071 0.557396 O\n0.895241 0.895241 0.157145 O\n0.495182 0.495182 0.757203 O\n0.809598 0.285630 0.547571 O\n0.409505 0.885566 0.147562 O\n0.009587 0.485673 0.747612 O\n0.609568 0.085608 0.347621 O\n0.209581 0.685672 0.947630 O\n0.714370 0.190402 0.452429 O\n0.314328 0.790419 0.052370 O\n0.914392 0.390432 0.652379 O\n0.514327 0.990413 0.252388 O\n0.114434 0.590495 0.852438 O\n",
"nsites": 50,
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"elements": [
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"Zn",
"Cu",
"W",
"O"
],
"chemical_system": "Ba-Cu-O-W-Zn",
"density": 7.328233854850629,
"density_atomic": 0.07123445799497109,
"volume": 701.9074954361249,
"volume_molar": 8.453971476030805,
"formula_full": "Ba10 Zn4 Cu1 W5 O30",
"formula_reduced": "Ba10Zn4Cu(WO6)5",
"formula_anonymous": "AB4C5D10E30",
"energy": -371.92222321,
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"energy_uncorrected": -329.12222321,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9996566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.396000Z",
"spacegroup": 12
}
]
}