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{
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{
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{
"id": "mp-19085",
"created_at": "2022-09-04T14:47:31.148717Z",
"structure_string": "Ba4 Mn2 W2 O12\n1.0\n1.703460 4.818112 2.950479\n-6.813839 -4.818112 5.900958\n5.110379 0.000000 2.950479\nBa Mn W O\n4 2 2 12\ndirect\n0.375000 0.125000 0.375000 Ba\n0.875000 0.625000 0.875000 Ba\n0.124999 0.375000 0.125000 Ba\n0.624999 0.875000 0.625000 Ba\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.749999 0.250000 0.750000 W\n0.249999 0.750000 0.250000 W\n0.102819 0.367606 0.632394 O\n0.602819 0.867606 0.132394 O\n0.867607 0.132394 0.397181 O\n0.367607 0.632394 0.897181 O\n0.632394 0.367606 0.102818 O\n0.132394 0.867606 0.602818 O\n0.632394 0.367606 0.632393 O\n0.132394 0.867606 0.132393 O\n0.397182 0.132394 0.867606 O\n0.897182 0.632394 0.367606 O\n0.867606 0.132393 0.867605 O\n0.367606 0.632393 0.367605 O\n",
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{
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"created_at": "2022-09-04T14:47:36.262049Z",
"structure_string": "K2 Na2 Ti2 O6\n1.0\n5.559344 2.923375 0.000000\n-5.559344 2.923375 0.000000\n0.000000 0.711922 5.466394\nK Na Ti O\n2 2 2 6\ndirect\n0.737121 0.262879 0.250000 K\n0.262879 0.737121 0.750000 K\n0.422416 0.577584 0.250000 Na\n0.577584 0.422416 0.750000 Na\n0.947071 0.052929 0.750000 Ti\n0.052929 0.947071 0.250000 Ti\n0.761604 0.810615 0.495373 O\n0.810615 0.761604 0.995373 O\n0.189385 0.238396 0.004627 O\n0.238396 0.189385 0.504627 O\n0.213231 0.786769 0.250000 O\n0.786769 0.213231 0.750000 O\n",
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"formula_full": "K2 Na2 Ti2 O6",
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"spacegroup": 15
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{
"id": "mp-1182248",
"created_at": "2022-09-04T14:47:31.032056Z",
"structure_string": "Bi2\n1.0\n7.561194 8.155362 0.000000\n-7.561194 8.155362 0.000000\n0.000000 1.823426 6.110043\nBi\n2\ndirect\n0.474598 0.474598 0.819277 Bi\n0.525402 0.525402 0.180723 Bi\n",
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{
"id": "mp-850215",
"created_at": "2022-09-04T14:47:29.762799Z",
"structure_string": "Li4 Ti4 Mn4 O16\n1.0\n3.086849 5.096070 -0.101438\n-0.000007 3.205932 9.669832\n3.086846 -5.096069 0.101433\nLi Ti Mn O\n4 4 4 16\ndirect\n0.312466 0.062360 0.187545 Li\n0.812467 0.562351 0.687543 Li\n0.187546 0.437639 0.312465 Li\n0.687542 0.937648 0.812467 Li\n0.750001 0.250000 0.750002 Ti\n0.250000 0.749999 0.250003 Ti\n0.000000 0.000004 0.500001 Ti\n0.500002 0.499998 0.999998 Ti\n0.249966 0.750015 0.749979 Mn\n0.750002 0.749986 0.249992 Mn\n0.749988 0.249990 0.249975 Mn\n0.249969 0.250010 0.749990 Mn\n0.663314 0.131701 0.399925 O\n0.163324 0.631704 0.899918 O\n0.100079 0.131704 0.836695 O\n0.600090 0.631702 0.336680 O\n0.399926 0.368299 0.663312 O\n0.899920 0.868295 0.163325 O\n0.836694 0.368297 0.100079 O\n0.336679 0.868299 0.600089 O\n0.874227 0.359657 0.625778 O\n0.374222 0.859664 0.125788 O\n0.109017 0.125226 0.390993 O\n0.609019 0.625209 0.890982 O\n0.625779 0.140342 0.874225 O\n0.125786 0.640337 0.374221 O\n0.390992 0.374773 0.109012 O\n0.890982 0.874791 0.609020 O\n",
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{
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"structure_string": "Mn2 Ge2 O6\n1.0\n-5.094912 -0.000020 0.000177\n0.000224 2.941897 -4.851019\n2.547439 -4.412621 0.000049\nMn Ge O\n2 2 6\ndirect\n0.363076 0.089238 0.726133 Mn\n0.636929 0.910774 0.273876 Mn\n0.842988 0.528907 0.685937 Ge\n0.157008 0.471081 0.314055 Ge\n0.439233 0.277127 0.482180 O\n0.794889 0.277138 0.234143 O\n0.042930 0.277111 0.837840 O\n0.560765 0.722875 0.517820 O\n0.205112 0.722863 0.765857 O\n0.957070 0.722887 0.162160 O\n",
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{
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"structure_string": "Rb1 Mg6 Sb1 O8\n1.0\n9.039098 0.000000 0.000000\n-0.000000 4.678868 0.000000\n0.000000 0.000000 4.678868\nRb Mg Sb O\n1 6 1 8\ndirect\n-0.000000 0.000000 -0.000000 Rb\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.235189 0.000000 0.500000 Mg\n0.764811 -0.000000 0.500000 Mg\n0.235189 0.500000 0.000000 Mg\n0.764811 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Sb\n0.267570 -0.000000 0.000000 O\n0.732430 0.000000 -0.000000 O\n0.252257 0.500000 0.500000 O\n0.747743 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"structure_string": "Li1 Mg6 Al1 O8\n1.0\n8.485062 0.000000 0.000000\n0.000000 4.200671 0.000000\n0.000000 0.000000 4.200671\nLi Mg Al O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260412 0.000000 0.500000 Mg\n0.739588 -0.000000 0.500000 Mg\n0.260412 0.500000 0.000000 Mg\n0.739588 0.500000 -0.000000 Mg\n-0.000000 0.000000 -0.000000 Al\n0.217185 0.000000 -0.000000 O\n0.782815 -0.000000 0.000000 O\n0.247443 0.500000 0.500000 O\n0.752557 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"id": "mp-755628",
"created_at": "2022-09-04T14:47:29.763551Z",
"structure_string": "Ta4 Fe4 O16\n1.0\n-0.293909 5.061229 0.000000\n0.000001 0.000000 5.699656\n9.354622 0.556172 0.000001\nTa Fe O\n4 4 16\ndirect\n0.750000 0.825163 0.000000 Ta\n0.750000 0.825162 0.500000 Ta\n0.250000 0.174838 0.000000 Ta\n0.250000 0.174837 0.500000 Ta\n0.749999 0.338927 0.750000 Fe\n0.250000 0.661073 0.750000 Fe\n0.749999 0.338912 0.250000 Fe\n0.250001 0.661088 0.250000 Fe\n0.914552 0.618236 0.134408 O\n0.914552 0.618235 0.634406 O\n0.414552 0.381764 0.134408 O\n0.414552 0.381765 0.634406 O\n0.585448 0.618236 0.365592 O\n0.585448 0.618235 0.865594 O\n0.085448 0.381764 0.365592 O\n0.085448 0.381765 0.865594 O\n0.422035 0.885419 0.111930 O\n0.422036 0.885421 0.611928 O\n0.922035 0.114581 0.111930 O\n0.922036 0.114579 0.611928 O\n0.077965 0.885419 0.388070 O\n0.077964 0.885421 0.888072 O\n0.577965 0.114581 0.388070 O\n0.577964 0.114579 0.888072 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ta",
"density": 7.378115666433314,
"density_atomic": 0.08863056657014688,
"volume": 270.7869409929264,
"volume_molar": 6.794654477621738,
"formula_full": "Ta4 Fe4 O16",
"formula_reduced": "TaFeO4",
"formula_anonymous": "ABC4",
"energy": -224.49069016,
"energy_per_atom": -9.353778756666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.47469016,
"band_gap": 0.2214999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.024000Z",
"spacegroup": 13
}
]
}