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{
"id": "mp-1175351",
"created_at": "2022-09-04T14:47:06.084486Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.923944 0.189122 0.249477\n-0.522959 5.823416 -1.435511\n-0.146670 0.064666 12.694787\nLi Mn O\n14 10 24\ndirect\n0.250010 0.333320 0.166671 Li\n0.750002 0.333325 0.166670 Li\n0.000007 0.833335 0.666667 Li\n0.500008 0.833333 0.666664 Li\n0.250013 0.833328 0.166663 Li\n0.750004 0.833333 0.166664 Li\n0.998434 0.519683 0.016275 Li\n0.498434 0.519687 0.016278 Li\n0.501585 0.146980 0.317055 Li\n0.001584 0.146981 0.317059 Li\n0.247579 0.670253 0.835620 Li\n0.747588 0.670252 0.835620 Li\n0.252426 0.996402 0.497720 Li\n0.752428 0.996402 0.497720 Li\n0.499952 0.333349 0.666673 Mn\n0.506071 0.997282 0.008636 Mn\n0.493930 0.669396 0.324701 Mn\n0.241981 0.503158 0.498818 Mn\n0.758028 0.163508 0.834506 Mn\n0.999939 0.333380 0.666670 Mn\n0.006065 0.997274 0.008643 Mn\n0.993932 0.669382 0.324696 Mn\n0.741964 0.503158 0.498818 Mn\n0.258025 0.163498 0.834505 Mn\n0.267544 0.217983 0.997179 O\n0.767541 0.217982 0.997179 O\n0.232470 0.448701 0.336151 O\n0.732464 0.448700 0.336150 O\n0.499758 0.079459 0.155114 O\n0.999757 0.079463 0.155124 O\n0.000253 0.587196 0.178200 O\n0.500251 0.587201 0.178203 O\n0.487168 0.404791 0.828587 O\n0.987163 0.404793 0.828583 O\n0.012829 0.261865 0.504752 O\n0.512820 0.261860 0.504756 O\n0.231436 0.574271 0.660002 O\n0.731424 0.574259 0.660002 O\n0.268549 0.092391 0.673339 O\n0.768556 0.092404 0.673339 O\n0.477261 0.735716 0.489559 O\n0.977261 0.735706 0.489556 O\n0.022742 0.930947 0.843777 O\n0.522736 0.930938 0.843774 O\n0.256519 0.885482 0.332105 O\n0.756522 0.885480 0.332105 O\n0.243493 0.781206 0.001226 O\n0.743494 0.781206 0.001226 O\n",
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"volume": 439.98949167334723,
"volume_molar": 5.520163857870302,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -338.74783883000003,
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"updated_at": "2021-11-28T01:37:55.135000Z",
"spacegroup": 2
},
{
"id": "mp-989578",
"created_at": "2022-09-04T14:47:06.095071Z",
"structure_string": "Rb2 Na1 In1 F6\n1.0\n0.000000 4.430301 4.430301\n4.430301 0.000000 4.430301\n4.430301 4.430301 0.000000\nRb Na In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.761709 0.238291 0.238291 F\n0.238291 0.238291 0.761709 F\n0.238291 0.761709 0.761709 F\n0.238291 0.761709 0.238291 F\n0.761709 0.238291 0.761709 F\n0.761709 0.761709 0.238291 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.057500325502363996,
"volume": 173.91205897762913,
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"formula_full": "Rb2 Na1 In1 F6",
"formula_reduced": "Rb2NaInF6",
"formula_anonymous": "ABC2D6",
"energy": -47.57432484,
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"updated_at": "2021-11-28T01:37:54.505000Z",
"spacegroup": 225
},
{
"id": "mp-1196210",
"created_at": "2022-09-04T14:47:06.100919Z",
"structure_string": "Na4 Ag4 S8 O16\n1.0\n8.532324 0.000000 0.000000\n0.000000 7.889622 0.000000\n0.000000 0.608319 8.346195\nNa Ag S O\n4 4 8 16\ndirect\n0.423565 0.039595 0.153219 Na\n0.576435 0.039595 0.653219 Na\n0.489246 0.543245 0.147673 Na\n0.510754 0.543245 0.647673 Na\n0.047879 0.978726 0.467477 Ag\n0.952121 0.978726 0.967477 Ag\n0.932899 0.472700 0.213915 Ag\n0.067101 0.472700 0.713915 Ag\n0.065854 0.299707 0.471948 S\n0.934146 0.299707 0.971948 S\n0.936980 0.788271 0.251410 S\n0.063020 0.788271 0.751410 S\n0.307839 0.327387 0.400740 S\n0.692161 0.327387 0.900740 S\n0.710407 0.820950 0.357901 S\n0.289593 0.820950 0.857901 S\n0.308953 0.292063 0.230164 O\n0.691047 0.292063 0.730164 O\n0.349125 0.505050 0.421545 O\n0.650875 0.505050 0.921545 O\n0.392675 0.203626 0.505769 O\n0.607325 0.203626 0.005769 O\n0.593692 0.805909 0.231160 O\n0.406308 0.805909 0.731160 O\n0.701243 0.688286 0.489321 O\n0.298757 0.688286 0.989321 O\n0.719344 0.993482 0.414144 O\n0.280656 0.993482 0.914144 O\n0.261066 0.912384 0.369556 O\n0.738934 0.912384 0.869556 O\n0.708131 0.413519 0.299958 O\n0.291869 0.413519 0.799958 O\n",
"nsites": 32,
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"elements": [
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"density_atomic": 0.05695579472776863,
"volume": 561.8392325653653,
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"formula_full": "Na4 Ag4 S8 O16",
"formula_reduced": "NaAg(SO2)2",
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"energy": -163.19962497999998,
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"spacegroup": 7
},
{
"id": "mp-772087",
"created_at": "2022-09-04T14:47:06.093631Z",
"structure_string": "Er6 Sb10 O24\n1.0\n-5.425721 5.425721 5.425721\n5.425721 -5.425721 5.425721\n5.425721 5.425721 -5.425721\nEr Sb O\n6 10 24\ndirect\n0.750000 0.250000 0.500000 Er\n0.750000 0.500000 0.250000 Er\n0.500000 0.250000 0.750000 Er\n0.500000 0.750000 0.250000 Er\n0.250000 0.750000 0.500000 Er\n0.250000 0.500000 0.750000 Er\n0.516809 0.000000 0.000000 Sb\n0.283839 0.000000 0.283839 Sb\n0.283839 0.283839 0.000000 Sb\n0.716161 0.000000 0.716161 Sb\n0.716161 0.716161 0.000000 Sb\n0.000000 0.516809 0.000000 Sb\n0.000000 0.000000 0.516809 Sb\n0.483191 0.483191 0.483191 Sb\n0.000000 0.283839 0.283839 Sb\n0.000000 0.716161 0.716161 Sb\n0.481189 0.000000 0.202385 O\n0.481189 0.202385 0.000000 O\n0.702510 0.500509 0.000000 O\n0.702510 0.000000 0.500509 O\n0.797998 0.297490 0.297490 O\n0.499492 0.499492 0.202002 O\n0.499492 0.202002 0.499492 O\n0.500509 0.702510 0.000000 O\n0.500509 0.000000 0.702510 O\n0.721196 0.518811 0.518811 O\n0.797615 0.278804 0.797615 O\n0.797615 0.797615 0.278804 O\n0.202385 0.481189 0.000000 O\n0.202385 0.000000 0.481189 O\n0.518811 0.721196 0.518811 O\n0.518811 0.518811 0.721196 O\n0.000000 0.481189 0.202385 O\n0.000000 0.202385 0.481189 O\n0.297490 0.797998 0.297490 O\n0.297490 0.297490 0.797998 O\n0.202002 0.499492 0.499492 O\n0.000000 0.702510 0.500509 O\n0.000000 0.500509 0.702510 O\n0.278804 0.797615 0.797615 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.770920789805155,
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"volume": 638.8992301106484,
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"formula_full": "Er6 Sb10 O24",
"formula_reduced": "Er3Sb5O12",
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"energy": -294.44503744,
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},
{
"id": "mp-769069",
"created_at": "2022-09-04T14:47:06.100610Z",
"structure_string": "Na2 Li4 Ti3 Al1 P6 O24\n1.0\n8.764117 0.000000 0.000000\n4.365230 7.618357 0.000000\n4.373982 2.506356 7.190717\nNa Li Ti Al P O\n2 4 3 1 6 24\ndirect\n0.987707 0.991124 0.001132 Na\n0.504107 0.501293 0.509339 Na\n0.746745 0.346999 0.158339 Li\n0.252160 0.657984 0.849167 Li\n0.251531 0.847526 0.241056 Li\n0.251627 0.240267 0.660341 Li\n0.930681 0.354584 0.362836 Ti\n0.565558 0.138693 0.146973 Ti\n0.054252 0.650521 0.648004 Ti\n0.449138 0.850435 0.848550 Al\n0.747154 0.460148 0.752544 P\n0.744648 0.746901 0.043202 P\n0.745725 0.041795 0.462514 P\n0.252439 0.959997 0.548065 P\n0.246113 0.240837 0.963584 P\n0.257946 0.544109 0.239827 P\n0.932452 0.702582 0.884231 O\n0.932284 0.886333 0.481521 O\n0.933284 0.485032 0.699856 O\n0.745237 0.284265 0.928239 O\n0.748063 0.435716 0.590379 O\n0.572590 0.628669 0.795722 O\n0.738284 0.907353 0.075749 O\n0.742589 0.569001 0.216519 O\n0.741658 0.230514 0.438948 O\n0.425410 0.987538 0.379778 O\n0.265782 0.929485 0.734051 O\n0.415055 0.212463 0.997134 O\n0.571783 0.799276 0.997597 O\n0.744795 0.071535 0.273251 O\n0.571606 0.001761 0.627425 O\n0.244667 0.770787 0.581136 O\n0.242349 0.403325 0.774437 O\n0.263738 0.070138 0.933332 O\n0.437654 0.377349 0.209690 O\n0.245365 0.580558 0.403619 O\n0.268298 0.728763 0.070516 O\n0.087076 0.512785 0.269267 O\n0.078249 0.127410 0.522973 O\n0.064196 0.275150 0.128156 O\n",
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"formula_full": "Na2 Li4 Ti3 Al1 P6 O24",
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{
"id": "mp-568885",
"created_at": "2022-09-04T14:47:06.105725Z",
"structure_string": "Ce4 Ga24 Pd2\n1.0\n6.124179 0.000000 0.000000\n0.000000 6.124179 0.000000\n0.000000 0.000000 15.664018\nCe Ga Pd\n4 24 2\ndirect\n0.000000 0.500000 0.245715 Ce\n0.500000 0.000000 0.245715 Ce\n0.000000 0.500000 0.754285 Ce\n0.500000 0.000000 0.754285 Ce\n0.000000 0.000000 0.340887 Ga\n0.249796 0.250204 0.910834 Ga\n0.323601 0.176399 0.572030 Ga\n0.249796 0.749796 0.089166 Ga\n0.676399 0.823601 0.572030 Ga\n0.000000 0.000000 0.814709 Ga\n0.323601 0.823601 0.427970 Ga\n0.000000 0.000000 0.185291 Ga\n0.500000 0.500000 0.340887 Ga\n0.250204 0.249796 0.089166 Ga\n0.749796 0.750204 0.089166 Ga\n0.000000 0.000000 0.659113 Ga\n0.823601 0.676399 0.427970 Ga\n0.823601 0.323601 0.572030 Ga\n0.500000 0.500000 0.185291 Ga\n0.250204 0.750204 0.910834 Ga\n0.500000 0.500000 0.659113 Ga\n0.750204 0.749796 0.910834 Ga\n0.676399 0.176399 0.427970 Ga\n0.176399 0.323601 0.427970 Ga\n0.500000 0.500000 0.814709 Ga\n0.749796 0.249796 0.910834 Ga\n0.750204 0.250204 0.089166 Ga\n0.176399 0.676399 0.572030 Ga\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n",
"nsites": 30,
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"formula_full": "Ce4 Ga24 Pd2",
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{
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"structure_string": "Ho4 U4 Te12\n1.0\n4.275994 0.000000 0.000000\n0.000000 11.856418 0.000000\n0.000000 0.000000 12.060820\nHo U Te\n4 4 12\ndirect\n0.750000 0.496628 0.693831 Ho\n0.750000 0.003372 0.193831 Ho\n0.250000 0.503372 0.306169 Ho\n0.250000 0.996628 0.806169 Ho\n0.250000 0.188596 0.492584 U\n0.250000 0.311404 0.992584 U\n0.750000 0.811404 0.507416 U\n0.750000 0.688596 0.007416 U\n0.250000 0.300907 0.729836 Te\n0.250000 0.199093 0.229836 Te\n0.750000 0.699093 0.270164 Te\n0.750000 0.800907 0.770164 Te\n0.750000 0.053460 0.623454 Te\n0.750000 0.446540 0.123454 Te\n0.250000 0.946540 0.376546 Te\n0.250000 0.553460 0.876546 Te\n0.250000 0.622204 0.545198 Te\n0.250000 0.877796 0.045198 Te\n0.750000 0.377796 0.454802 Te\n0.750000 0.122204 0.954802 Te\n",
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{
"id": "mp-1217488",
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"structure_string": "Te2 W2 N2 O1\n1.0\n-2.983883 3.989990 4.147199\n2.983883 -3.989990 4.147199\n2.983883 3.989990 -4.147199\nTe W N O\n2 2 2 1\ndirect\n0.328253 0.194408 0.866155 Te\n0.671747 0.537902 0.866155 Te\n0.769735 0.171883 0.941618 W\n0.230265 0.171883 0.402148 W\n0.754928 0.884576 0.639503 N\n0.245072 0.884576 0.129648 N\n0.000000 0.279772 0.279772 O\n",
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{
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"structure_string": "S2 Cl4 O4\n1.0\n0.000000 5.472438 8.215100\n2.891015 0.000000 8.215100\n2.891015 5.472438 0.000000\nS Cl O\n2 4 4\ndirect\n0.749893 0.250107 0.250107 S\n0.999893 0.500107 0.500107 S\n0.802536 0.108748 0.943655 Cl\n0.141252 0.447464 0.104939 Cl\n0.306345 0.104939 0.447464 Cl\n0.145061 0.943655 0.108748 Cl\n0.644964 0.490260 0.248710 O\n0.759740 0.605036 0.633933 O\n0.616067 0.248710 0.490260 O\n0.001290 0.633933 0.605036 O\n",
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"formula_full": "S2 Cl4 O4",
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