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{
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"results": [
{
"id": "mp-1100482",
"created_at": "2022-09-04T14:39:48.343459Z",
"structure_string": "Li9 Mn7 O16\n1.0\n2.881359 0.000000 0.000000\n0.000000 8.856991 0.000000\n0.000000 0.176691 11.708568\nLi Mn O\n9 7 16\ndirect\n0.500000 0.005872 0.742429 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.994128 0.257571 Li\n0.000000 0.768928 0.622057 Li\n0.000000 0.245923 0.875611 Li\n0.000000 0.754077 0.124389 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.231072 0.377943 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.233138 0.620619 Mn\n0.000000 0.766862 0.379381 Mn\n0.000000 0.749860 0.871083 Mn\n0.000000 0.250140 0.128917 Mn\n0.500000 0.491053 0.746899 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.508947 0.253101 Mn\n0.500000 0.243400 0.734814 O\n0.500000 0.741377 0.985788 O\n0.500000 0.246907 0.244274 O\n0.000000 0.027014 0.624066 O\n0.000000 0.491705 0.860846 O\n0.000000 0.994031 0.113524 O\n0.500000 0.748078 0.490611 O\n0.000000 0.522575 0.367627 O\n0.500000 0.753093 0.755726 O\n0.500000 0.258623 0.014212 O\n0.500000 0.756600 0.265186 O\n0.000000 0.477425 0.632373 O\n0.000000 0.005969 0.886476 O\n0.000000 0.508295 0.139154 O\n0.500000 0.251922 0.509389 O\n0.000000 0.972986 0.375934 O\n",
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"elements": [
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"Mn",
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],
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"volume": 298.8046543728185,
"volume_molar": 5.6232615261758205,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.61216354,
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"updated_at": "2021-11-28T01:34:26.226000Z",
"spacegroup": 10
},
{
"id": "mp-756461",
"created_at": "2022-09-04T14:39:41.189887Z",
"structure_string": "Li10 Mn8 O16\n1.0\n5.807295 0.000082 -0.000019\n-2.903507 8.855301 -4.920594\n2.903673 2.896337 4.824338\nLi Mn O\n10 8 16\ndirect\n0.999989 0.249964 0.249981 Li\n0.000012 0.750036 0.750018 Li\n0.917435 0.406544 0.571675 Li\n0.917452 0.906582 0.071669 Li\n0.082564 0.593456 0.428325 Li\n0.082549 0.093418 0.928330 Li\n0.500002 0.249975 0.750005 Li\n0.499998 0.750025 0.249995 Li\n0.000031 0.750018 0.249990 Li\n0.999969 0.249982 0.750010 Li\n0.499986 0.499998 0.500020 Mn\n0.499973 0.749240 0.749312 Mn\n0.500036 0.250763 0.250688 Mn\n0.500002 0.999997 0.999994 Mn\n0.500003 0.000001 0.499994 Mn\n0.500004 0.500001 0.999996 Mn\n0.000000 0.000001 0.499994 Mn\n0.999997 0.500001 0.000003 Mn\n0.753306 0.117760 0.611052 O\n0.753350 0.617631 0.110914 O\n0.246694 0.882240 0.388948 O\n0.246651 0.382370 0.889086 O\n0.739047 0.876641 0.398416 O\n0.739042 0.376624 0.898478 O\n0.260953 0.123359 0.601584 O\n0.260960 0.623375 0.101522 O\n0.261150 0.883141 0.880057 O\n0.260883 0.383149 0.380252 O\n0.741887 0.883132 0.880069 O\n0.741996 0.383145 0.380239 O\n0.258114 0.116868 0.119930 O\n0.258001 0.616855 0.619763 O\n0.738847 0.116859 0.119942 O\n0.739117 0.616849 0.619749 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8389745071752235,
"density_atomic": 0.10276321530336757,
"volume": 330.85768968622193,
"volume_molar": 5.860210525937731,
"formula_full": "Li10 Mn8 O16",
"formula_reduced": "Li5Mn4O8",
"formula_anonymous": "A4B5C8",
"energy": -241.29660895,
"energy_per_atom": -7.096959086764706,
"energy_above_hull": null,
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"energy_uncorrected": -216.96060895,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 26.0010621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.683000Z",
"spacegroup": 12
},
{
"id": "mp-1100524",
"created_at": "2022-09-04T14:41:54.950046Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.100378 0.000000 0.000000\n-0.194616 6.072809 0.000000\n-1.934352 -2.379700 9.648273\nLi Mn O\n9 7 16\ndirect\n0.489760 0.739561 0.001241 Li\n0.252344 0.370181 0.750213 Li\n0.510240 0.260439 0.998759 Li\n0.243098 0.881221 0.753354 Li\n0.756902 0.118779 0.246646 Li\n0.747656 0.629819 0.249787 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.747785 0.630898 0.755377 Mn\n0.503273 0.249583 0.499618 Mn\n0.249936 0.861728 0.244353 Mn\n0.750064 0.138272 0.755647 Mn\n0.496727 0.750417 0.500382 Mn\n0.252215 0.369102 0.244623 Mn\n0.353787 0.038302 0.119058 O\n0.091810 0.719468 0.881453 O\n0.368739 0.561578 0.136336 O\n0.099689 0.173988 0.874146 O\n0.609349 0.419574 0.374046 O\n0.601932 0.918640 0.371873 O\n0.846625 0.814648 0.629086 O\n0.860422 0.301242 0.624074 O\n0.631261 0.438422 0.863664 O\n0.398068 0.081360 0.628127 O\n0.646213 0.961698 0.880942 O\n0.390651 0.580426 0.625954 O\n0.900311 0.826012 0.125854 O\n0.908190 0.280532 0.118547 O\n0.153375 0.185352 0.370914 O\n0.139578 0.698758 0.375926 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.906418238707375,
"density_atomic": 0.10708001147437668,
"volume": 298.84195527619386,
"volume_molar": 5.6239634989589495,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.80707354,
"energy_per_atom": -7.150221048125,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -206.13907354,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 26.0010659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.542000Z",
"spacegroup": 2
},
{
"id": "mp-754653",
"created_at": "2022-09-04T14:39:43.406550Z",
"structure_string": "Fe6 O2 F10\n1.0\n4.802274 0.000000 0.000000\n0.164172 5.778160 0.000000\n0.099302 0.292734 8.042887\nFe O F\n6 2 10\ndirect\n0.503843 0.166553 0.335100 Fe\n0.516617 0.489902 0.992972 Fe\n0.509102 0.823610 0.660839 Fe\n0.994496 0.667046 0.345333 Fe\n0.962429 0.351887 0.674611 Fe\n0.996959 0.010284 0.992958 Fe\n0.804524 0.615717 0.573493 O\n0.792539 0.306019 0.893253 O\n0.809519 0.972090 0.230468 F\n0.683764 0.792913 0.914945 F\n0.694253 0.473334 0.221076 F\n0.715017 0.127655 0.564658 F\n0.308288 0.864610 0.425182 F\n0.289832 0.528176 0.781810 F\n0.306047 0.215924 0.094187 F\n0.201920 0.045595 0.754287 F\n0.200799 0.352240 0.448931 F\n0.210053 0.696445 0.095897 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.144737378736558,
"density_atomic": 0.08065365234495253,
"volume": 223.17650195200957,
"volume_molar": 7.466668383774536,
"formula_full": "Fe6 O2 F10",
"formula_reduced": "Fe3OF5",
"formula_anonymous": "AB3C5",
"energy": -122.58212633,
"energy_per_atom": -6.810118129444444,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -103.05212633,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 26.001073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.078000Z",
"spacegroup": 1
},
{
"id": "mp-1100484",
"created_at": "2022-09-04T14:45:43.126195Z",
"structure_string": "Li9 Mn7 O16\n1.0\n1.439093 7.675091 0.000000\n-1.439093 7.675091 0.000000\n0.000000 1.226242 13.508160\nLi Mn O\n9 7 16\ndirect\n0.561755 0.561755 0.806549 Li\n0.438245 0.438245 0.193451 Li\n0.318022 0.318022 0.555330 Li\n0.187968 0.187968 0.939075 Li\n0.061218 0.061218 0.320539 Li\n0.938782 0.938782 0.679461 Li\n0.812032 0.812032 0.060925 Li\n0.681978 0.681978 0.444670 Li\n0.500000 0.500000 0.500000 Li\n0.119670 0.119670 0.614780 Mn\n0.880330 0.880330 0.385220 Mn\n0.000000 0.000000 0.000000 Mn\n0.748162 0.748162 0.741453 Mn\n0.626199 0.626199 0.127903 Mn\n0.373801 0.373801 0.872097 Mn\n0.251838 0.251838 0.258547 Mn\n0.538845 0.538845 0.653752 O\n0.415173 0.415173 0.033692 O\n0.294435 0.294435 0.406144 O\n0.160855 0.160855 0.766317 O\n0.041675 0.041675 0.158101 O\n0.902673 0.902673 0.514183 O\n0.788624 0.788624 0.904811 O\n0.666284 0.666284 0.285595 O\n0.584827 0.584827 0.966308 O\n0.461155 0.461155 0.346248 O\n0.333716 0.333716 0.714405 O\n0.211376 0.211376 0.095189 O\n0.097327 0.097327 0.485817 O\n0.958325 0.958325 0.841899 O\n0.839145 0.839145 0.233683 O\n0.705565 0.705565 0.593856 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9122060681770616,
"density_atomic": 0.1072386634179614,
"volume": 298.3998399465348,
"volume_molar": 5.615643246623449,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.62533098,
"energy_per_atom": -7.144541593125,
"energy_above_hull": null,
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"energy_uncorrected": -205.95733098,
"band_gap": 1.2165,
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"updated_at": "2021-11-28T01:37:16.837000Z",
"spacegroup": 12
},
{
"id": "mp-753234",
"created_at": "2022-09-04T14:45:20.718775Z",
"structure_string": "Li1 Mn7 O12\n1.0\n4.468698 2.609847 0.000000\n-4.468698 2.609847 0.000000\n0.000000 2.101528 9.759468\nLi Mn O\n1 7 12\ndirect\n0.076181 0.923819 0.000000 Li\n0.921615 0.078385 0.500000 Mn\n0.746265 0.253735 0.000000 Mn\n0.585784 0.414216 0.500000 Mn\n0.422566 0.577434 0.000000 Mn\n0.481912 0.001280 0.764563 Mn\n0.254975 0.745025 0.500000 Mn\n0.998720 0.518088 0.235437 Mn\n0.819353 0.337781 0.617903 O\n0.961102 0.758134 0.394195 O\n0.708906 0.531107 0.101070 O\n0.662219 0.180647 0.382097 O\n0.468893 0.291094 0.898930 O\n0.745459 0.959209 0.889307 O\n0.241866 0.038898 0.605805 O\n0.553085 0.721825 0.596128 O\n0.359902 0.828084 0.117100 O\n0.278175 0.446915 0.403872 O\n0.040791 0.254541 0.110693 O\n0.171916 0.640098 0.882900 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
],
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"density": 4.256355067709821,
"density_atomic": 0.08785728980069137,
"volume": 227.64189568527547,
"volume_molar": 6.854457693449828,
"formula_full": "Li1 Mn7 O12",
"formula_reduced": "LiMn7O12",
"formula_anonymous": "AB7C12",
"energy": -164.09536068,
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"updated_at": "2021-11-28T01:37:04.308000Z",
"spacegroup": 5
},
{
"id": "mp-755812",
"created_at": "2022-09-04T14:40:35.082253Z",
"structure_string": "Mn8 O14 F2\n1.0\n5.482078 4.456910 0.000000\n-5.482078 4.456910 0.000000\n0.000000 0.033866 4.956871\nMn O F\n8 14 2\ndirect\n0.570393 0.433603 0.729548 Mn\n0.928076 0.073068 0.256262 Mn\n0.065703 0.420619 0.765841 Mn\n0.420619 0.065703 0.265841 Mn\n0.581119 0.915368 0.747143 Mn\n0.915368 0.581119 0.247143 Mn\n0.433603 0.570393 0.229548 Mn\n0.073068 0.928076 0.756262 Mn\n0.939479 0.328118 0.086675 O\n0.828305 0.439533 0.577792 O\n0.327012 0.437723 0.910299 O\n0.939618 0.832456 0.430815 O\n0.832456 0.939618 0.930815 O\n0.437723 0.327012 0.410299 O\n0.671857 0.062998 0.425869 O\n0.439533 0.828305 0.077792 O\n0.328118 0.939479 0.586675 O\n0.665141 0.561916 0.055440 O\n0.561916 0.665141 0.555440 O\n0.062960 0.172518 0.585843 O\n0.172518 0.062960 0.085843 O\n0.062998 0.671857 0.925869 O\n0.559626 0.182792 0.928473 F\n0.182792 0.559626 0.428473 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"O",
"F"
],
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"density": 4.80900919346961,
"density_atomic": 0.09908195212163616,
"volume": 242.22372981243683,
"volume_molar": 6.0779391514279295,
"formula_full": "Mn8 O14 F2",
"formula_reduced": "Mn4O7F",
"formula_anonymous": "AB4C7",
"energy": -191.67347406,
"energy_per_atom": -7.9863947525,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:01.003000Z",
"spacegroup": 9
},
{
"id": "mp-779274",
"created_at": "2022-09-04T14:40:17.601932Z",
"structure_string": "Mn8 O14 F2\n1.0\n8.924013 0.000000 0.000000\n0.000000 5.476656 0.003590\n0.000000 0.003392 4.961932\nMn O F\n8 14 2\ndirect\n0.001933 0.168615 0.253402 Mn\n0.002200 0.856206 0.739979 Mn\n0.247800 0.356206 0.739979 Mn\n0.248067 0.668615 0.253402 Mn\n0.499357 0.853236 0.752390 Mn\n0.509795 0.128828 0.254562 Mn\n0.750643 0.353236 0.752390 Mn\n0.740205 0.628828 0.254562 Mn\n0.113582 0.116352 0.918725 O\n0.111429 0.898110 0.415091 O\n0.138571 0.398110 0.415091 O\n0.136418 0.616353 0.918725 O\n0.367758 0.615153 0.578096 O\n0.386835 0.109274 0.575165 O\n0.387737 0.890972 0.078448 O\n0.620647 0.105218 0.924022 O\n0.619563 0.881380 0.427905 O\n0.630437 0.381380 0.427905 O\n0.629353 0.605218 0.924022 O\n0.862263 0.390972 0.078448 O\n0.863165 0.609274 0.575165 O\n0.882242 0.115153 0.578096 O\n0.375411 0.376653 0.082217 F\n0.874589 0.876653 0.082217 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.803369805872046,
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"volume": 242.50811214253974,
"volume_molar": 6.085074944850998,
"formula_full": "Mn8 O14 F2",
"formula_reduced": "Mn4O7F",
"formula_anonymous": "AB4C7",
"energy": -191.76653999,
"energy_per_atom": -7.990272499583334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:01.576000Z",
"spacegroup": 7
},
{
"id": "mp-1100514",
"created_at": "2022-09-04T14:40:42.419699Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.290858 0.000000 0.000000\n-1.118602 7.584382 0.000000\n-2.105041 -0.995534 7.414923\nLi Mn O\n9 7 16\ndirect\n0.423578 0.810629 0.931169 Li\n0.812254 0.937314 0.313795 Li\n0.187746 0.062686 0.686205 Li\n0.576422 0.189371 0.068831 Li\n0.918728 0.320178 0.432633 Li\n0.314276 0.441806 0.799465 Li\n0.685724 0.558194 0.200535 Li\n0.081272 0.679822 0.567367 Li\n0.500000 0.500000 0.500000 Li\n0.865656 0.622605 0.868326 Mn\n0.381669 0.128661 0.375071 Mn\n0.256312 0.749713 0.254713 Mn\n0.618331 0.871339 0.624929 Mn\n0.000000 0.000000 0.000000 Mn\n0.743688 0.250287 0.745287 Mn\n0.134344 0.377395 0.131674 Mn\n0.028232 0.840439 0.796913 O\n0.403056 0.962283 0.168744 O\n0.786885 0.092747 0.552298 O\n0.109394 0.220658 0.903608 O\n0.522520 0.329881 0.281725 O\n0.909720 0.462289 0.672027 O\n0.285991 0.592656 0.054284 O\n0.607905 0.730758 0.399488 O\n0.890606 0.779342 0.096392 O\n0.213115 0.907253 0.447702 O\n0.596944 0.037717 0.831256 O\n0.971768 0.159561 0.203087 O\n0.392095 0.269242 0.600512 O\n0.714009 0.407344 0.945716 O\n0.090280 0.537711 0.327973 O\n0.477480 0.670119 0.718275 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
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"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
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},
{
"id": "mp-756788",
"created_at": "2022-09-04T14:40:08.545493Z",
"structure_string": "Mn6 Fe2 O16\n1.0\n5.798320 0.000017 0.000767\n-2.899146 5.021467 -0.001533\n0.001211 -0.002097 9.040870\nMn Fe O\n6 2 16\ndirect\n0.167737 0.832316 0.211728 Mn\n0.167745 0.335536 0.211603 Mn\n0.664551 0.832314 0.211643 Mn\n0.335449 0.167763 0.711643 Mn\n0.832263 0.664578 0.711728 Mn\n0.832255 0.167790 0.711603 Mn\n0.333300 0.666532 0.494859 Fe\n0.666700 0.333232 0.994859 Fe\n0.162975 0.836878 0.601085 O\n0.040682 0.520398 0.335097 O\n0.333321 0.666670 0.102771 O\n0.000017 0.000218 0.316726 O\n0.999983 0.000201 0.816726 O\n0.163163 0.326220 0.601063 O\n0.479576 0.959217 0.335243 O\n0.479747 0.520327 0.334967 O\n0.326167 0.162964 0.101075 O\n0.673833 0.836797 0.601075 O\n0.520424 0.479642 0.835243 O\n0.520253 0.040581 0.834967 O\n0.666679 0.333348 0.602771 O\n0.837025 0.673903 0.101085 O\n0.959318 0.479717 0.835097 O\n0.836837 0.163057 0.101063 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 263.23505364608167,
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"formula_full": "Mn6 Fe2 O16",
"formula_reduced": "Mn3FeO8",
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{
"id": "mp-776518",
"created_at": "2022-09-04T14:42:19.750050Z",
"structure_string": "Mn8 O14 F2\n1.0\n4.485974 0.068722 -4.983554\n0.061292 5.497590 -0.014831\n4.450274 0.041330 4.949401\nMn O F\n8 14 2\ndirect\n0.373597 0.353240 0.137388 Mn\n0.122710 0.651993 0.378033 Mn\n0.880220 0.168099 0.136533 Mn\n0.369897 0.129412 0.610666 Mn\n0.138041 0.857933 0.875711 Mn\n0.629207 0.851666 0.372008 Mn\n0.624201 0.648973 0.873896 Mn\n0.874122 0.355720 0.628344 Mn\n0.157192 0.117880 0.080385 O\n0.171583 0.613025 0.094068 O\n0.329069 0.387840 0.409808 O\n0.571169 0.610301 0.154790 O\n0.078196 0.613477 0.658962 O\n0.345478 0.884591 0.417084 O\n0.094207 0.108153 0.669054 O\n0.595747 0.114640 0.170006 O\n0.405617 0.887088 0.824614 O\n0.653527 0.105889 0.576254 O\n0.905412 0.887616 0.323419 O\n0.925152 0.395460 0.349804 O\n0.670483 0.609996 0.591281 O\n0.822522 0.386198 0.907989 O\n0.407804 0.366098 0.839049 F\n0.854848 0.894715 0.920854 F\n",
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"elements": [
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"O",
"F"
],
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"density": 4.77490779500251,
"density_atomic": 0.09837934728262143,
"volume": 243.95364131715036,
"volume_molar": 6.121346528860131,
"formula_full": "Mn8 O14 F2",
"formula_reduced": "Mn4O7F",
"formula_anonymous": "AB4C7",
"energy": -191.62966216,
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"updated_at": "2021-11-28T01:35:46.700000Z",
"spacegroup": 1
},
{
"id": "mp-753243",
"created_at": "2022-09-04T14:48:16.567699Z",
"structure_string": "Li6 Fe5 Ni1 O12\n1.0\n4.364774 2.511715 0.000000\n-4.364774 2.511715 0.000000\n0.000000 1.484181 9.890780\nLi Fe Ni O\n6 5 1 12\ndirect\n0.112457 0.113845 0.746142 Li\n0.561781 0.231400 0.258169 Li\n0.226004 0.556699 0.260924 Li\n0.768600 0.438219 0.741831 Li\n0.443301 0.773996 0.739076 Li\n0.886155 0.887543 0.253858 Li\n0.499581 0.500419 0.500000 Fe\n0.833887 0.166113 0.500000 Fe\n0.166003 0.833997 0.500000 Fe\n0.667315 0.332685 0.000000 Fe\n0.332633 0.667367 0.000000 Fe\n0.999379 0.000621 0.000000 Ni\n0.216173 0.216484 0.384207 O\n0.709585 0.055946 0.888452 O\n0.016473 0.689017 0.890845 O\n0.467433 0.150489 0.616130 O\n0.152470 0.468797 0.616768 O\n0.382666 0.362969 0.891437 O\n0.637031 0.617334 0.108563 O\n0.849511 0.532567 0.383870 O\n0.531203 0.847530 0.383232 O\n0.944054 0.290415 0.111548 O\n0.310983 0.983527 0.109155 O\n0.783516 0.783827 0.615793 O\n",
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"Ni",
"O"
],
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"density": 4.37639122889562,
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"volume": 216.86659390276054,
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"formula_full": "Li6 Fe5 Ni1 O12",
"formula_reduced": "Li6Fe5NiO12",
"formula_anonymous": "AB5C6D12",
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"updated_at": "2021-11-28T01:40:05.678000Z",
"spacegroup": 5
}
]
}