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{
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{
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{
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{
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"structure_string": "Mn6 O5 F7\n1.0\n3.179748 -3.642010 0.000000\n3.179748 3.642010 0.000000\n0.000000 0.000000 9.319595\nMn O F\n6 5 7\ndirect\n0.995590 0.995590 0.834444 Mn\n0.995590 0.995590 0.165556 Mn\n0.022531 0.022531 0.500000 Mn\n0.493793 0.493793 0.675365 Mn\n0.496753 0.496753 0.000000 Mn\n0.493793 0.493793 0.324635 Mn\n0.297776 0.297776 0.836402 O\n0.297776 0.297776 0.163598 O\n0.319733 0.319733 0.500000 O\n0.692436 0.692436 0.835228 O\n0.692436 0.692436 0.164772 O\n0.809783 0.184642 0.000000 F\n0.810830 0.190982 0.334277 F\n0.810830 0.190982 0.665723 F\n0.703742 0.703742 0.500000 F\n0.184642 0.809783 0.000000 F\n0.190982 0.810830 0.334277 F\n0.190982 0.810830 0.665723 F\n",
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{
"id": "mp-754430",
"created_at": "2022-09-04T14:40:54.152883Z",
"structure_string": "Mn7 O12\n1.0\n6.384474 -0.009373 0.001647\n-2.136992 6.017191 -0.001917\n-2.122394 -3.005095 5.218070\nMn O\n7 12\ndirect\n0.999974 0.499991 0.500005 Mn\n0.000002 0.500048 0.000023 Mn\n0.999998 0.999974 0.499956 Mn\n0.499994 0.500013 0.500030 Mn\n0.500025 0.000029 0.500040 Mn\n0.500021 0.499998 0.999988 Mn\n0.499969 0.999960 0.999993 Mn\n0.189510 0.873463 0.684032 O\n0.126556 0.315844 0.810722 O\n0.189445 0.505462 0.316004 O\n0.316151 0.810543 0.126702 O\n0.494859 0.684120 0.810700 O\n0.316118 0.189350 0.505507 O\n0.683890 0.810642 0.494483 O\n0.505143 0.315877 0.189293 O\n0.683864 0.189461 0.873310 O\n0.810545 0.494536 0.683987 O\n0.873443 0.684154 0.189267 O\n0.810494 0.126535 0.315960 O\n",
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{
"id": "mp-764889",
"created_at": "2022-09-04T14:47:11.089940Z",
"structure_string": "Li9 Fe5 O12\n1.0\n2.596863 -4.623723 -0.044496\n-2.596482 -4.623517 0.046217\n0.293127 0.001761 -10.133809\nLi Fe O\n9 5 12\ndirect\n0.206685 0.794192 0.731152 Li\n0.271748 0.727829 0.195851 Li\n0.187687 0.333864 0.243578 Li\n0.665520 0.813316 0.243493 Li\n0.001068 0.999776 0.999540 Li\n0.333609 0.187985 0.756459 Li\n0.813608 0.665517 0.756493 Li\n0.727234 0.272137 0.803927 Li\n0.793989 0.206418 0.269099 Li\n0.835191 0.834704 0.500057 Fe\n0.499774 0.500138 0.499974 Fe\n0.165123 0.165612 0.499971 Fe\n0.334445 0.333660 0.000094 Fe\n0.666321 0.665574 0.000028 Fe\n0.169093 0.829943 0.392089 O\n0.655892 0.991768 0.881282 O\n0.009207 0.342589 0.881320 O\n0.488669 0.842862 0.608604 O\n0.156497 0.513038 0.608885 O\n0.380185 0.618672 0.884096 O\n0.618770 0.380401 0.116172 O\n0.842580 0.488904 0.391492 O\n0.512633 0.156602 0.391240 O\n0.991828 0.655693 0.118648 O\n0.342983 0.009238 0.118584 O\n0.829635 0.169589 0.607873 O\n",
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{
"id": "mp-765477",
"created_at": "2022-09-04T14:41:45.519866Z",
"structure_string": "La8 Mn7 O24\n1.0\n7.865820 0.000000 0.000000\n-0.127227 7.869975 0.000000\n-3.745833 -3.797495 7.802282\nLa Mn O\n8 7 24\ndirect\n0.862364 0.384653 0.242932 La\n0.620031 0.138185 0.760248 La\n0.615735 0.613479 0.765280 La\n0.859287 0.862872 0.244929 La\n0.379969 0.861815 0.239752 La\n0.137636 0.615347 0.757068 La\n0.140713 0.137128 0.755071 La\n0.384265 0.386521 0.234720 La\n0.500000 0.000000 0.000000 Mn\n0.750264 0.250848 0.499968 Mn\n0.755722 0.755066 0.511334 Mn\n0.000000 0.500000 0.000000 Mn\n0.249736 0.749152 0.500031 Mn\n0.244278 0.244934 0.488666 Mn\n0.000000 0.000000 0.000000 Mn\n0.947758 0.735066 0.967889 O\n0.909359 0.343004 0.748280 O\n0.840261 0.917548 0.756201 O\n0.751509 0.456033 0.975032 O\n0.979480 0.196556 0.460542 O\n0.804305 0.518129 0.537730 O\n0.703854 0.985958 0.468209 O\n0.458557 0.219729 0.968142 O\n0.405756 0.836919 0.748454 O\n0.767707 0.052083 0.033035 O\n0.666239 0.613548 0.273471 O\n0.518093 0.296108 0.533306 O\n0.333761 0.386452 0.726529 O\n0.481907 0.703892 0.466694 O\n0.232293 0.947917 0.966965 O\n0.594244 0.163081 0.251546 O\n0.296146 0.014042 0.531791 O\n0.541443 0.780271 0.031858 O\n0.195695 0.481871 0.462270 O\n0.248491 0.543967 0.024968 O\n0.020520 0.803444 0.539458 O\n0.159739 0.082452 0.243799 O\n0.090641 0.656996 0.251720 O\n0.052242 0.264934 0.032111 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.462800409016519,
"density_atomic": 0.08074685337452882,
"volume": 482.9909571721138,
"volume_molar": 7.4580500766605144,
"formula_full": "La8 Mn7 O24",
"formula_reduced": "La8Mn7O24",
"formula_anonymous": "A7B8C24",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.5272093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0031844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.498000Z",
"spacegroup": 2
},
{
"id": "mp-764583",
"created_at": "2022-09-04T14:48:19.239158Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.750809 0.000000 0.000000\n0.164055 5.662519 0.000000\n0.249072 0.434181 7.903799\nMn O F\n6 5 7\ndirect\n0.487531 0.487521 0.003703 Mn\n0.492340 0.167187 0.335279 Mn\n0.534216 0.836202 0.655867 Mn\n0.003211 0.666986 0.329066 Mn\n0.944585 0.334045 0.670269 Mn\n0.026012 0.013283 0.007399 Mn\n0.809357 0.639206 0.551035 O\n0.803616 0.286218 0.907920 O\n0.676145 0.120447 0.550339 O\n0.309903 0.215960 0.117283 O\n0.195345 0.710114 0.105481 O\n0.791040 0.970350 0.232761 F\n0.703201 0.786190 0.908426 F\n0.707945 0.470861 0.241130 F\n0.289119 0.859852 0.426559 F\n0.322522 0.549500 0.754657 F\n0.192447 0.356523 0.443330 F\n0.211468 0.029556 0.759495 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.237669046694111,
"density_atomic": 0.08465631790168911,
"volume": 212.62441417430057,
"volume_molar": 7.113634173167651,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.63779982,
"energy_per_atom": -7.590988878888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.96079982,
"band_gap": 0.1716999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0032218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.070000Z",
"spacegroup": 1
},
{
"id": "mp-780702",
"created_at": "2022-09-04T14:40:06.810643Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.811556 0.000000 0.000000\n0.479197 5.717875 0.000000\n0.496550 0.543243 7.861343\nMn O F\n6 5 7\ndirect\n0.498233 0.487830 0.006497 Mn\n0.560056 0.839007 0.667299 Mn\n0.507573 0.165407 0.323053 Mn\n0.973386 0.333087 0.678058 Mn\n0.000229 0.664528 0.329861 Mn\n0.977501 0.007416 0.993724 Mn\n0.824020 0.050916 0.775269 O\n0.695986 0.201606 0.101328 O\n0.693040 0.530137 0.785990 O\n0.704016 0.878457 0.421650 O\n0.305828 0.460478 0.234031 O\n0.800418 0.377945 0.434868 F\n0.805299 0.697092 0.102553 F\n0.297561 0.137178 0.557150 F\n0.299163 0.799144 0.903185 F\n0.166565 0.616465 0.572161 F\n0.180885 0.957331 0.214417 F\n0.210242 0.295974 0.898910 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.1660379241818255,
"density_atomic": 0.08322533614916515,
"volume": 216.28029195026042,
"volume_molar": 7.235946454102018,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.88905558,
"energy_per_atom": -7.604947532222222,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -120.21205558,
"band_gap": 0.0531000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0032298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.461000Z",
"spacegroup": 1
}
]
}