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{
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{
"id": "mp-761120",
"created_at": "2022-09-04T14:48:08.471284Z",
"structure_string": "Li4 Mn8 O4 F20\n1.0\n3.281030 3.289792 0.000000\n-3.281030 3.289792 0.000000\n0.000000 0.790083 18.913183\nLi Mn O F\n4 8 4 20\ndirect\n0.993519 0.008061 0.997288 Li\n0.008061 0.993519 0.497288 Li\n0.497854 0.487789 0.247467 Li\n0.487789 0.497854 0.747467 Li\n0.016758 0.975049 0.164858 Mn\n0.986665 0.980022 0.335846 Mn\n0.975049 0.016758 0.664858 Mn\n0.980022 0.986665 0.835846 Mn\n0.483757 0.520099 0.086116 Mn\n0.522515 0.513398 0.415564 Mn\n0.513398 0.522515 0.915564 Mn\n0.520099 0.483757 0.586116 Mn\n0.802703 0.796567 0.412219 O\n0.796567 0.802703 0.912219 O\n0.690419 0.297483 0.661895 O\n0.297483 0.690419 0.161895 O\n0.795576 0.800179 0.082214 F\n0.800179 0.795576 0.582214 F\n0.811309 0.784973 0.247174 F\n0.784973 0.811309 0.747174 F\n0.686206 0.324755 0.008258 F\n0.710980 0.302083 0.496846 F\n0.718571 0.272524 0.165778 F\n0.700299 0.305646 0.835973 F\n0.707253 0.292905 0.332639 F\n0.292905 0.707253 0.832639 F\n0.305646 0.700299 0.335973 F\n0.272524 0.718571 0.665778 F\n0.302083 0.710980 0.996846 F\n0.324755 0.686206 0.508258 F\n0.192114 0.176845 0.257188 F\n0.176845 0.192114 0.757188 F\n0.225893 0.216304 0.416793 F\n0.216304 0.225893 0.916793 F\n0.199810 0.203122 0.585883 F\n0.203122 0.199810 0.085883 F\n",
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"formula_full": "Li4 Mn8 O4 F20",
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"updated_at": "2021-11-28T01:38:27.475000Z",
"spacegroup": 9
},
{
"id": "mp-1225821",
"created_at": "2022-09-04T14:43:40.572690Z",
"structure_string": "Cu2 P2 O7\n1.0\n4.096553 3.502186 0.000000\n-4.096553 3.502186 0.000000\n0.000000 1.595942 4.347793\nCu P O\n2 2 7\ndirect\n0.689340 0.310660 0.000000 Cu\n0.311699 0.688301 0.000000 Cu\n0.797738 0.805780 0.409048 P\n0.194220 0.202262 0.590952 P\n0.621759 0.621691 0.720802 O\n0.378309 0.378241 0.279198 O\n0.051933 0.364095 0.775966 O\n0.349627 0.043221 0.765840 O\n0.956779 0.650373 0.234160 O\n0.635905 0.948067 0.224034 O\n0.979793 0.020207 0.500000 O\n",
"nsites": 11,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 4.006913034292697,
"density_atomic": 0.08817308677476343,
"volume": 124.75462073931133,
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"formula_full": "Cu2 P2 O7",
"formula_reduced": "Cu2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -75.9057327,
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"updated_at": "2021-11-28T01:36:15.079000Z",
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},
{
"id": "mp-685090",
"created_at": "2022-09-04T14:45:12.162517Z",
"structure_string": "Ga16 O24\n1.0\n5.910700 0.000000 0.000000\n2.793279 5.252133 0.000000\n0.516021 0.092895 14.613146\nGa O\n16 24\ndirect\n0.536331 0.040350 0.397259 Ga\n0.791815 0.784508 0.180249 Ga\n0.340922 0.324362 0.175833 Ga\n0.179124 0.689953 0.701396 Ga\n0.490618 0.501781 0.500865 Ga\n0.001470 0.986724 0.498172 Ga\n0.031067 0.063171 0.111342 Ga\n0.298284 0.792575 0.296294 Ga\n0.173370 0.175862 0.825258 Ga\n0.836748 0.321151 0.658123 Ga\n0.832100 0.337437 0.305603 Ga\n0.678968 0.649493 0.986089 Ga\n0.646011 0.679004 0.800088 Ga\n0.485404 0.990164 0.619786 Ga\n0.652791 0.166166 0.953106 Ga\n0.175549 0.652795 0.958880 Ga\n0.643342 0.662585 0.103188 O\n0.493477 0.994693 0.255849 O\n0.214131 0.216114 0.081060 O\n0.685692 0.155144 0.083469 O\n0.340032 0.367147 0.422504 O\n0.010514 0.494276 0.246095 O\n0.134600 0.710379 0.086057 O\n0.174608 0.681976 0.576925 O\n0.867720 0.841991 0.416933 O\n0.504472 0.478285 0.246949 O\n0.345707 0.846698 0.416231 O\n0.988169 0.008158 0.239914 O\n0.011041 0.021482 0.755285 O\n0.672869 0.167507 0.583868 O\n0.830920 0.346770 0.914538 O\n0.824216 0.322534 0.427697 O\n0.516148 0.491332 0.744832 O\n0.145319 0.152141 0.583967 O\n0.654690 0.644861 0.586685 O\n0.993780 0.500470 0.752975 O\n0.374394 0.808248 0.912660 O\n0.833958 0.822196 0.918700 O\n0.489893 0.005766 0.752776 O\n0.325068 0.329085 0.910166 O\n",
"nsites": 40,
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"elements": [
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"O"
],
"chemical_system": "Ga-O",
"density": 5.488993741037502,
"density_atomic": 0.08817422185031626,
"volume": 453.6473264023087,
"volume_molar": 6.829820137480919,
"formula_full": "Ga16 O24",
"formula_reduced": "Ga2O3",
"formula_anonymous": "A2B3",
"energy": -249.28061949,
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{
"id": "mp-764672",
"created_at": "2022-09-04T14:46:33.048649Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.295516 0.000000 0.000000\n0.000151 9.053179 0.000000\n-0.175269 -0.011926 10.172222\nLi Fe B O\n3 8 8 24\ndirect\n0.655762 0.006829 0.153500 Li\n0.342048 0.000462 0.891397 Li\n0.149784 0.494567 0.650792 Li\n0.842331 0.165573 0.878088 Fe\n0.159345 0.159879 0.629358 Fe\n0.667754 0.342227 0.130940 Fe\n0.341851 0.334501 0.380055 Fe\n0.660603 0.666413 0.626456 Fe\n0.843877 0.829834 0.379280 Fe\n0.344941 0.665995 0.876350 Fe\n0.153285 0.833072 0.127611 Fe\n0.840011 0.169777 0.374142 B\n0.674821 0.329614 0.626364 B\n0.176797 0.169571 0.129560 B\n0.347091 0.330539 0.873944 B\n0.656781 0.669681 0.127074 B\n0.333381 0.668094 0.380030 B\n0.828539 0.834079 0.880442 B\n0.160689 0.831338 0.632998 B\n0.748120 0.032157 0.349050 O\n0.918836 0.183493 0.099418 O\n0.299608 0.039170 0.106195 O\n0.803894 0.202108 0.666262 O\n0.699306 0.294350 0.337544 O\n0.221408 0.201419 0.830453 O\n0.080539 0.190741 0.431515 O\n0.574153 0.313564 0.941586 O\n0.790309 0.462087 0.626637 O\n0.415814 0.315283 0.585726 O\n0.306816 0.292570 0.180707 O\n0.775288 0.537109 0.139056 O\n0.245820 0.465114 0.844505 O\n0.698399 0.709817 0.836060 O\n0.578847 0.694443 0.421661 O\n0.234399 0.529246 0.391371 O\n0.418574 0.681867 0.068048 O\n0.927859 0.820718 0.570469 O\n0.772929 0.799465 0.174249 O\n0.278035 0.700638 0.676444 O\n0.189474 0.784966 0.331709 O\n0.704785 0.964732 0.899074 O\n0.088661 0.823375 0.910257 O\n0.273844 0.965151 0.655024 O\n",
"nsites": 43,
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"elements": [
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],
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"density_atomic": 0.08817454635278402,
"volume": 487.66908114228505,
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"formula_full": "Li3 Fe8 B8 O24",
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{
"id": "mp-868646",
"created_at": "2022-09-04T14:46:05.180683Z",
"structure_string": "Li4 V5 Sn3 O16\n1.0\n-6.114634 0.000000 0.000000\n3.046450 5.335822 0.000000\n-0.050543 -0.097098 -9.732864\nLi V Sn O\n4 5 3 16\ndirect\n0.327888 0.651905 0.890883 Li\n0.012300 0.025073 0.992410 Li\n0.005025 0.012142 0.499721 Li\n0.666618 0.331486 0.395787 Li\n0.328259 0.663461 0.490195 V\n0.169013 0.337780 0.214335 V\n0.665843 0.327130 0.985981 V\n0.338116 0.168830 0.711409 V\n0.825150 0.165655 0.713540 V\n0.660874 0.829958 0.213569 Sn\n0.168787 0.830436 0.213261 Sn\n0.829825 0.660087 0.714200 Sn\n0.669496 0.841876 0.599724 O\n0.480482 0.963905 0.346205 O\n0.333617 0.665533 0.097011 O\n0.999055 0.000638 0.316507 O\n0.993261 0.005112 0.809839 O\n0.169503 0.842559 0.599866 O\n0.474940 0.515682 0.342417 O\n0.040387 0.517159 0.342077 O\n0.838535 0.675802 0.091353 O\n0.148040 0.320688 0.609597 O\n0.959195 0.469361 0.840694 O\n0.511993 0.467274 0.841145 O\n0.677128 0.328886 0.601269 O\n0.841669 0.169968 0.101846 O\n0.537563 0.043706 0.832601 O\n0.327737 0.167904 0.100397 O\n",
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"formula_full": "Li4 V5 Sn3 O16",
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"energy": -209.93177507,
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{
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"created_at": "2022-09-04T14:45:10.615624Z",
"structure_string": "V2 Co6 As2 O16\n1.0\n3.055321 5.809053 0.000000\n-3.055321 5.809053 0.000000\n0.000000 0.014357 8.306776\nV Co As O\n2 6 2 16\ndirect\n0.621324 0.621324 0.881438 V\n0.378676 0.378676 0.118562 V\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.885716 0.385441 0.252083 Co\n0.614559 0.114284 0.747917 Co\n0.114284 0.614559 0.747917 Co\n0.385441 0.885716 0.252083 Co\n0.876538 0.876538 0.384600 As\n0.123462 0.123462 0.615400 As\n0.753533 0.753533 0.268096 O\n0.246467 0.246467 0.731904 O\n0.749242 0.749242 0.771057 O\n0.250758 0.250758 0.228943 O\n0.502076 0.502076 0.254196 O\n0.497924 0.497924 0.745804 O\n0.003882 0.003882 0.748927 O\n0.996118 0.996118 0.251073 O\n0.886202 0.354982 0.500227 O\n0.645018 0.113798 0.499773 O\n0.150846 0.615333 0.997546 O\n0.384667 0.849154 0.002454 O\n0.113798 0.645018 0.499773 O\n0.354982 0.886202 0.500227 O\n0.849154 0.384667 0.002454 O\n0.615333 0.150846 0.997546 O\n",
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"formula_full": "V2 Co6 As2 O16",
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{
"id": "mp-23749",
"created_at": "2022-09-04T14:46:25.404813Z",
"structure_string": "V2 H24 Cl6 O12\n1.0\n6.424955 0.000000 0.000000\n0.000000 6.550373 0.000000\n0.000000 1.834127 11.856724\nV H Cl O\n2 24 6 12\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.344561 0.215473 0.046906 H\n0.844561 0.784527 0.453094 H\n0.655439 0.784527 0.953094 H\n0.155439 0.215473 0.546906 H\n0.366221 0.980933 0.118593 H\n0.866221 0.019067 0.381407 H\n0.633779 0.019067 0.881407 H\n0.133779 0.980933 0.618593 H\n0.903722 0.209880 0.169333 H\n0.403722 0.790120 0.330667 H\n0.096278 0.790120 0.830667 H\n0.596278 0.209880 0.669333 H\n0.763212 0.311781 0.060644 H\n0.263212 0.688219 0.439356 H\n0.236788 0.688219 0.939356 H\n0.736788 0.311781 0.560644 H\n0.950095 0.336872 0.328446 H\n0.450095 0.663128 0.171554 H\n0.049905 0.663128 0.671554 H\n0.549905 0.336872 0.828446 H\n0.145898 0.210803 0.305257 H\n0.645898 0.789197 0.194743 H\n0.854102 0.789197 0.694743 H\n0.354102 0.210803 0.805257 H\n0.966111 0.727818 0.157761 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.533889 0.727818 0.657761 Cl\n0.033889 0.272182 0.842239 Cl\n0.466111 0.272182 0.342239 Cl\n0.852343 0.193253 0.091831 O\n0.508673 0.211260 0.798426 O\n0.008673 0.788740 0.701574 O\n0.491327 0.788740 0.201574 O\n0.991327 0.211260 0.298426 O\n0.647657 0.193253 0.591831 O\n0.276652 0.078446 0.066288 O\n0.776652 0.921554 0.433712 O\n0.723348 0.921554 0.933712 O\n0.223348 0.078446 0.566288 O\n0.352343 0.806747 0.408169 O\n0.147657 0.806747 0.908169 O\n",
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"spacegroup": 14
},
{
"id": "mp-764387",
"created_at": "2022-09-04T14:47:10.250943Z",
"structure_string": "Mn8 O8 F8\n1.0\n3.281437 3.271094 0.000000\n-3.281437 3.271094 0.000000\n0.000000 0.008199 12.678503\nMn O F\n8 8 8\ndirect\n0.033439 0.024287 0.875623 Mn\n0.975713 0.966561 0.124377 Mn\n0.046242 0.011646 0.374616 Mn\n0.988354 0.953758 0.625384 Mn\n0.484690 0.515310 0.500000 Mn\n0.531742 0.468258 0.000000 Mn\n0.478670 0.518444 0.249224 Mn\n0.481556 0.521330 0.750776 Mn\n0.186179 0.812931 0.246706 O\n0.189394 0.810606 0.500000 O\n0.187069 0.813821 0.753294 O\n0.684175 0.668365 0.125097 O\n0.672054 0.690032 0.624733 O\n0.331635 0.315825 0.874903 O\n0.309968 0.327946 0.375267 O\n0.825852 0.174148 0.000000 O\n0.227833 0.772167 0.000000 F\n0.728984 0.719845 0.874488 F\n0.719315 0.730610 0.375460 F\n0.280155 0.271016 0.125512 F\n0.269390 0.280685 0.624540 F\n0.789358 0.214707 0.257638 F\n0.792938 0.207062 0.500000 F\n0.785293 0.210642 0.742362 F\n",
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{
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{
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{
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{
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}
]
}