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{
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{
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{
"id": "mp-754407",
"created_at": "2022-09-04T14:47:09.751447Z",
"structure_string": "Li2 Fe1 S2\n1.0\n1.902793 -3.295734 0.000000\n1.902793 3.295734 0.000000\n0.000000 0.000000 6.084922\nLi Fe S\n2 1 2\ndirect\n0.666667 0.333333 0.359162 Li\n0.333333 0.666667 0.640838 Li\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.775927 S\n0.333333 0.666667 0.224073 S\n",
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{
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"structure_string": "Ba4 Sr2 I12\n1.0\n8.079568 4.664952 0.000000\n-8.079568 4.664952 0.000000\n0.000000 0.419848 10.444820\nBa Sr I\n4 2 12\ndirect\n0.281725 0.610561 0.492020 Ba\n0.389439 0.718275 0.007980 Ba\n0.610561 0.281725 0.992020 Ba\n0.718275 0.389439 0.507980 Ba\n0.047628 0.952372 0.250000 Sr\n0.952372 0.047628 0.750000 Sr\n0.308295 0.349566 0.147625 I\n0.986197 0.557441 0.211697 I\n0.050594 0.807076 0.551845 I\n0.192924 0.949406 0.948155 I\n0.442559 0.013803 0.288303 I\n0.650434 0.691705 0.352375 I\n0.349566 0.308295 0.647625 I\n0.557441 0.986197 0.711697 I\n0.807076 0.050594 0.051845 I\n0.949406 0.192924 0.448155 I\n0.013803 0.442559 0.788303 I\n0.691705 0.650434 0.852375 I\n",
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{
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{
"id": "mp-754410",
"created_at": "2022-09-04T14:42:43.259480Z",
"structure_string": "Ca4 Tm8 O16\n1.0\n3.327798 0.000000 0.000000\n0.000000 9.850698 0.000000\n0.000000 0.000000 11.662797\nCa Tm O\n4 8 16\ndirect\n0.750000 0.248213 0.648826 Ca\n0.250000 0.251787 0.148826 Ca\n0.750000 0.748213 0.851174 Ca\n0.250000 0.751787 0.351174 Ca\n0.750000 0.079450 0.389675 Tm\n0.750000 0.075728 0.886031 Tm\n0.250000 0.424272 0.386031 Tm\n0.250000 0.420550 0.889675 Tm\n0.750000 0.579450 0.110325 Tm\n0.750000 0.575727 0.613969 Tm\n0.250000 0.924273 0.113969 Tm\n0.250000 0.920550 0.610325 Tm\n0.250000 0.020723 0.282943 O\n0.750000 0.078679 0.078001 O\n0.250000 0.129556 0.523504 O\n0.250000 0.210130 0.817537 O\n0.750000 0.289870 0.317537 O\n0.750000 0.370444 0.023504 O\n0.250000 0.421321 0.578001 O\n0.750000 0.479277 0.782943 O\n0.250000 0.520723 0.217057 O\n0.750000 0.578679 0.421999 O\n0.250000 0.629556 0.976496 O\n0.250000 0.710130 0.682463 O\n0.750000 0.789870 0.182463 O\n0.750000 0.870444 0.476496 O\n0.250000 0.921321 0.921999 O\n0.750000 0.979277 0.717057 O\n",
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{
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"structure_string": "Ta4 Fe4 O16\n1.0\n4.561853 0.000003 -0.000006\n0.000007 11.836678 0.000002\n-0.000006 0.000001 4.948814\nTa Fe O\n4 4 16\ndirect\n0.999999 0.172420 0.250000 Ta\n0.000000 0.827580 0.750000 Ta\n0.500000 0.672418 0.249999 Ta\n0.500001 0.327582 0.750000 Ta\n0.500001 0.066648 0.749999 Fe\n0.499997 0.933352 0.250001 Fe\n0.999999 0.433359 0.250002 Fe\n0.000000 0.566641 0.750001 Fe\n0.230061 0.307569 0.072423 O\n0.230061 0.692432 0.572423 O\n0.269937 0.192437 0.572422 O\n0.269936 0.807564 0.072421 O\n0.730064 0.192437 0.927578 O\n0.730064 0.807563 0.427579 O\n0.769940 0.307568 0.427577 O\n0.769939 0.692432 0.927577 O\n0.245478 0.437930 0.585287 O\n0.245478 0.562070 0.085287 O\n0.254522 0.062072 0.085287 O\n0.254521 0.937928 0.585287 O\n0.745479 0.062072 0.414712 O\n0.745479 0.937928 0.914713 O\n0.754522 0.562071 0.414712 O\n0.754523 0.437930 0.914713 O\n",
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{
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{
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{
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"id": "mp-754415",
"created_at": "2022-09-04T14:45:58.363276Z",
"structure_string": "Tb6 Nb2 O14\n1.0\n3.773793 -5.310074 0.000000\n3.773793 5.310074 0.000000\n0.000000 0.000000 7.554363\nTb Nb O\n6 2 14\ndirect\n0.464239 0.999701 0.254106 Tb\n0.000299 0.535761 0.245894 Tb\n0.474217 0.474217 0.000000 Tb\n0.525783 0.525783 0.500000 Tb\n0.535761 0.000299 0.754106 Tb\n0.999701 0.464239 0.745894 Tb\n0.003400 0.003400 0.500000 Nb\n0.996600 0.996600 0.000000 Nb\n0.929833 0.070167 0.750000 O\n0.637766 0.362234 0.750000 O\n0.314897 0.061229 0.538334 O\n0.938771 0.685103 0.961666 O\n0.629441 0.370559 0.250000 O\n0.918607 0.672584 0.527904 O\n0.327416 0.081393 0.972096 O\n0.081393 0.327416 0.027904 O\n0.672584 0.918607 0.472096 O\n0.370559 0.629441 0.750000 O\n0.685103 0.938771 0.038334 O\n0.061229 0.314897 0.461666 O\n0.362234 0.637766 0.250000 O\n0.070167 0.929833 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Tb",
"density": 7.477424292842212,
"density_atomic": 0.07266347906141987,
"volume": 302.76557473120954,
"volume_molar": 8.287713219607468,
"formula_full": "Tb6 Nb2 O14",
"formula_reduced": "Tb3NbO7",
"formula_anonymous": "AB3C7",
"energy": -199.63794272,
"energy_per_atom": -9.074451941818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.01994272,
"band_gap": 2.5783,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.215000Z",
"spacegroup": 20
},
{
"id": "mp-754416",
"created_at": "2022-09-04T14:41:16.130283Z",
"structure_string": "Li16 Mn4 B8 O24\n1.0\n0.000000 0.000010 6.745714\n9.333997 0.000093 0.000000\n0.000080 7.970092 -3.372845\nLi Mn B O\n16 4 8 24\ndirect\n0.336534 0.053756 0.173045 Li\n0.836456 0.053751 0.173010 Li\n0.336479 0.446293 0.673078 Li\n0.836451 0.446278 0.672974 Li\n0.163513 0.553771 0.327052 Li\n0.663472 0.553755 0.326933 Li\n0.663488 0.946279 0.826976 Li\n0.163559 0.946272 0.827006 Li\n0.004409 0.200670 0.008981 Li\n0.504419 0.200719 0.008977 Li\n0.504436 0.299280 0.508967 Li\n0.004413 0.299290 0.508980 Li\n0.495535 0.700717 0.491002 Li\n0.995558 0.700712 0.491008 Li\n0.495531 0.799260 0.991020 Li\n0.995545 0.799312 0.990996 Li\n0.250174 0.999993 0.500018 Mn\n0.750004 0.499986 0.999984 Mn\n0.750205 0.999897 0.500072 Mn\n0.249960 0.499886 0.000113 Mn\n0.634848 0.202677 0.769740 B\n0.134837 0.202674 0.769742 B\n0.134806 0.297321 0.269760 B\n0.634835 0.297338 0.269746 B\n0.365148 0.702663 0.730255 B\n0.865156 0.702675 0.730243 B\n0.365158 0.797350 0.230242 B\n0.865189 0.797339 0.230229 B\n0.562217 0.115308 0.624208 O\n0.062203 0.115316 0.624204 O\n0.062057 0.384650 0.124213 O\n0.562081 0.384689 0.124201 O\n0.437823 0.615292 0.875785 O\n0.937858 0.615331 0.875780 O\n0.437975 0.884688 0.375792 O\n0.937984 0.884678 0.375776 O\n0.126342 0.148786 0.252795 O\n0.626363 0.148818 0.252772 O\n0.626311 0.351196 0.752739 O\n0.126275 0.351195 0.752757 O\n0.373593 0.648824 0.247214 O\n0.873649 0.648814 0.247209 O\n0.373673 0.851179 0.747247 O\n0.873676 0.851207 0.747216 O\n0.712079 0.138340 0.924352 O\n0.212107 0.138338 0.924358 O\n0.212108 0.361667 0.424375 O\n0.712115 0.361694 0.424351 O\n0.287865 0.638336 0.575637 O\n0.787845 0.638352 0.575618 O\n0.287844 0.861703 0.075636 O\n0.787839 0.861684 0.075615 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.6513995413748668,
"density_atomic": 0.10362013538398349,
"volume": 501.8329671863912,
"volume_molar": 5.811747627701748,
"formula_full": "Li16 Mn4 B8 O24",
"formula_reduced": "Li4Mn(BO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -370.68159679,
"energy_per_atom": -7.128492245961539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.52159679,
"band_gap": 3.5788,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.806000Z",
"spacegroup": 58
}
]
}