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{
"id": "mp-1180291",
"created_at": "2022-09-04T14:47:01.404852Z",
"structure_string": "Mn1 Fe2 P2 O18\n1.0\n5.325432 0.000000 0.000000\n-2.495452 6.775206 0.000000\n-1.712387 -1.857458 9.780508\nMn Fe P O\n1 2 2 18\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.491176 0.406811 0.177512 P\n0.508824 0.593189 0.822488 P\n0.565031 0.391312 0.328104 O\n0.434969 0.608688 0.671896 O\n0.752617 0.507927 0.127869 O\n0.247383 0.492073 0.872131 O\n0.359896 0.183717 0.092577 O\n0.640104 0.816283 0.907423 O\n0.298002 0.521894 0.156128 O\n0.701998 0.478106 0.843872 O\n0.000302 0.939263 0.170406 O\n0.999698 0.060737 0.829594 O\n0.306717 0.151695 0.539438 O\n0.693283 0.848305 0.460562 O\n0.195873 0.487764 0.421465 O\n0.804127 0.512236 0.578535 O\n0.628496 0.897526 0.350830 O\n0.371504 0.102474 0.649170 O\n0.134128 0.801018 0.008491 O\n0.865872 0.198982 0.991509 O\n",
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"formula_full": "Mn1 Fe2 P2 O18",
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},
{
"id": "mp-763194",
"created_at": "2022-09-04T14:47:01.385921Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.354421 -0.045918 0.003865\n2.634016 4.662178 -0.004045\n-0.180466 0.311939 9.973709\nLi Mn B O\n2 4 4 12\ndirect\n0.128367 0.836746 0.667676 Li\n0.163262 0.871634 0.167669 Li\n0.515440 0.187452 0.127129 Mn\n0.812321 0.484662 0.627096 Mn\n0.167644 0.476991 0.377821 Mn\n0.523005 0.832402 0.877817 Mn\n0.161973 0.493785 0.872830 B\n0.506213 0.838049 0.372834 B\n0.492278 0.155168 0.628235 B\n0.844846 0.507705 0.128238 B\n0.066658 0.554109 0.182252 O\n0.445893 0.933342 0.682239 O\n0.246366 0.399790 0.573498 O\n0.600226 0.753621 0.073496 O\n0.211915 0.717254 0.857557 O\n0.282746 0.788100 0.357558 O\n0.370325 0.232175 0.926441 O\n0.767831 0.629704 0.426431 O\n0.483219 0.101754 0.332817 O\n0.898251 0.516791 0.832789 O\n0.751494 0.135725 0.632265 O\n0.864253 0.248516 0.132271 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.111877263238642,
"density_atomic": 0.08793113706844115,
"volume": 250.1957865377803,
"volume_molar": 6.848701109497391,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -179.74571989,
"energy_per_atom": -8.170259995,
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"updated_at": "2021-11-28T01:37:50.599000Z",
"spacegroup": 9
},
{
"id": "mp-1177121",
"created_at": "2022-09-04T14:47:01.393447Z",
"structure_string": "Li7 Fe4 P6 O24\n1.0\n8.485859 0.000000 0.000000\n4.234781 7.361294 0.000000\n4.176985 2.458794 7.589697\nLi Fe P O\n7 4 6 24\ndirect\n0.079783 0.845836 0.357980 Li\n0.260795 0.277404 0.866096 Li\n0.794628 0.646367 0.556610 Li\n0.597824 0.791578 0.856577 Li\n0.337604 0.238141 0.350075 Li\n0.767028 0.643941 0.161527 Li\n0.902609 0.164153 0.647873 Li\n0.147291 0.645333 0.063726 Fe\n0.637444 0.157856 0.547805 Fe\n0.355641 0.849972 0.454981 Fe\n0.847283 0.355238 0.940376 Fe\n0.231665 0.047293 0.751390 P\n0.046752 0.246700 0.254527 P\n0.457836 0.554867 0.244051 P\n0.531444 0.468421 0.755501 P\n0.958939 0.748090 0.751617 P\n0.748424 0.960010 0.254417 P\n0.103352 0.246715 0.778581 O\n0.256882 0.661675 0.218037 O\n0.014040 0.300767 0.078487 O\n0.435026 0.015082 0.733440 O\n0.142379 0.743377 0.592477 O\n0.474637 0.351870 0.369294 O\n0.189793 0.036806 0.289852 O\n0.135645 0.380520 0.234459 O\n0.792487 0.124995 0.091933 O\n0.619603 0.552476 0.062221 O\n0.795422 0.939655 0.412127 O\n0.493282 0.673081 0.307581 O\n0.488285 0.340568 0.714304 O\n0.213417 0.059987 0.580388 O\n0.395978 0.497452 0.934488 O\n0.162310 0.892662 0.905920 O\n0.869227 0.624128 0.752085 O\n0.806615 0.951780 0.736358 O\n0.522710 0.666875 0.609240 O\n0.860021 0.269157 0.408568 O\n0.535567 0.994422 0.303233 O\n0.997810 0.662196 0.930009 O\n0.743483 0.378240 0.757875 O\n0.871266 0.760331 0.223102 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O-P",
"density": 2.948364106453903,
"density_atomic": 0.08647875808252442,
"volume": 474.10486585474285,
"volume_molar": 6.963722529702877,
"formula_full": "Li7 Fe4 P6 O24",
"formula_reduced": "Li7Fe4(PO4)6",
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"energy": -301.35469901,
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"spacegroup": 1
},
{
"id": "mp-20985",
"created_at": "2022-09-04T14:47:01.405872Z",
"structure_string": "Ta2 Pb2 S4\n1.0\n1.687403 -2.922668 0.000000\n1.687403 2.922668 0.000000\n0.000000 0.000000 18.033429\nTa Pb S\n2 2 4\ndirect\n0.666667 0.333333 0.750000 Ta\n0.333333 0.666667 0.250000 Ta\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.164231 S\n0.000000 0.000000 0.664231 S\n0.000000 0.000000 0.335769 S\n0.000000 0.000000 0.835769 S\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Pb-S-Ta",
"density": 8.444575628034862,
"density_atomic": 0.044976263803187144,
"volume": 177.871599895612,
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"formula_full": "Ta2 Pb2 S4",
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"formula_anonymous": "ABC2",
"energy": -56.66921708,
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"updated_at": "2021-11-28T01:37:49.481000Z",
"spacegroup": 194
},
{
"id": "mp-1096611",
"created_at": "2022-09-04T14:47:01.407573Z",
"structure_string": "Zr1 Sc1 Pd2\n1.0\n-4.923546 5.452345 8.150736\n4.923546 -5.452345 8.150736\n4.923546 5.452345 -8.150736\nZr Sc Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.000000 0.237761 0.237761 Pd\n0.000000 0.762239 0.762239 Pd\n",
"nsites": 4,
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"elements": [
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"volume": 875.221839442509,
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"formula_full": "Zr1 Sc1 Pd2",
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"spacegroup": 71
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{
"id": "mp-1036714",
"created_at": "2022-09-04T14:47:01.410106Z",
"structure_string": "Hf1 Mg30 V1 O32\n1.0\n8.597465 0.000000 0.000000\n0.000000 8.597465 0.000000\n0.000000 0.000000 8.601426\nHf Mg V O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.253960 0.245084 Mg\n0.000000 0.253960 0.754916 Mg\n0.000000 0.746040 0.245084 Mg\n0.000000 0.746040 0.754916 Mg\n0.500000 0.250435 0.248788 Mg\n0.500000 0.250435 0.751212 Mg\n0.500000 0.749565 0.248788 Mg\n0.500000 0.749565 0.751212 Mg\n0.253960 0.000000 0.245084 Mg\n0.253960 0.000000 0.754916 Mg\n0.250435 0.500000 0.248788 Mg\n0.250435 0.500000 0.751212 Mg\n0.746040 0.000000 0.245084 Mg\n0.746040 0.000000 0.754916 Mg\n0.749565 0.500000 0.248788 Mg\n0.749565 0.500000 0.751212 Mg\n0.250866 0.250866 0.000000 Mg\n0.255307 0.255307 0.500000 Mg\n0.250866 0.749134 0.000000 Mg\n0.255307 0.744693 0.500000 Mg\n0.749134 0.250866 0.000000 Mg\n0.744693 0.255307 0.500000 Mg\n0.749134 0.749134 0.000000 Mg\n0.744693 0.744693 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.255779 0.000000 0.000000 O\n0.251411 0.000000 0.500000 O\n0.250124 0.500000 0.000000 O\n0.249701 0.500000 0.500000 O\n0.744221 0.000000 0.000000 O\n0.748589 0.000000 0.500000 O\n0.749876 0.500000 0.000000 O\n0.750299 0.500000 0.500000 O\n0.249208 0.249208 0.250572 O\n0.249208 0.249208 0.749428 O\n0.249208 0.750792 0.250572 O\n0.249208 0.750792 0.749428 O\n0.750792 0.249208 0.250572 O\n0.750792 0.249208 0.749428 O\n0.750792 0.750792 0.250572 O\n0.750792 0.750792 0.749428 O\n0.000000 0.000000 0.248376 O\n0.000000 0.000000 0.751624 O\n0.000000 0.500000 0.250883 O\n0.000000 0.500000 0.749117 O\n0.500000 0.000000 0.250883 O\n0.500000 0.000000 0.749117 O\n0.500000 0.500000 0.250653 O\n0.500000 0.500000 0.749347 O\n0.000000 0.255779 0.000000 O\n0.000000 0.251411 0.500000 O\n0.000000 0.744221 0.000000 O\n0.000000 0.748589 0.500000 O\n0.500000 0.250124 0.000000 O\n0.500000 0.249701 0.500000 O\n0.500000 0.749876 0.000000 O\n0.500000 0.750299 0.500000 O\n",
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"spacegroup": 123
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{
"id": "mp-1247045",
"created_at": "2022-09-04T14:47:01.448293Z",
"structure_string": "Sr6 Ta4 N8\n1.0\n8.544352 1.345231 -0.016522\n-5.184483 6.625144 0.000000\n-0.078382 -0.061337 5.443629\nSr Ta N\n6 4 8\ndirect\n0.258968 0.004985 0.052864 Sr\n0.741032 0.746016 0.447136 Sr\n0.741032 0.995015 0.947136 Sr\n0.258968 0.253984 0.552864 Sr\n0.000000 0.621172 0.750000 Sr\n0.000000 0.378828 0.250000 Sr\n0.606224 0.202196 0.551645 Ta\n0.393776 0.595971 0.948355 Ta\n0.393776 0.797804 0.448355 Ta\n0.606224 0.404029 0.051645 Ta\n0.335291 0.985031 0.561442 N\n0.664709 0.649739 0.938558 N\n0.664709 0.014969 0.438558 N\n0.335291 0.350261 0.061442 N\n0.745380 0.304170 0.869685 N\n0.254620 0.558791 0.630315 N\n0.254620 0.695830 0.130315 N\n0.745380 0.441209 0.369685 N\n",
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"formula_full": "Sr6 Ta4 N8",
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"energy": -141.18485019,
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{
"id": "mp-1103592",
"created_at": "2022-09-04T14:47:01.450205Z",
"structure_string": "Hf2 Ta2 N2 O6\n1.0\n5.128718 0.000000 0.000000\n0.000000 5.072272 0.000000\n0.000000 0.852611 5.235741\nHf Ta N O\n2 2 2 6\ndirect\n0.461142 0.281912 0.536705 Hf\n0.961142 0.718088 0.463295 Hf\n0.054144 0.287975 0.037390 Ta\n0.554144 0.712025 0.962610 Ta\n0.266347 0.552302 0.211581 N\n0.766347 0.447698 0.788419 N\n0.310823 0.060608 0.900344 O\n0.810823 0.939392 0.099656 O\n0.655754 0.924380 0.601050 O\n0.155754 0.075620 0.398950 O\n0.752690 0.446111 0.271239 O\n0.252690 0.553889 0.728761 O\n",
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{
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"structure_string": "Nb1 Cr3 Cu2 S8\n1.0\n3.554521 5.966106 0.000000\n-3.554521 5.966106 0.000000\n0.000000 3.860444 5.787173\nNb Cr Cu S\n1 3 2 8\ndirect\n0.398792 0.601208 0.000000 Nb\n0.369252 0.630748 0.500000 Cr\n0.863282 0.631026 0.996132 Cr\n0.368974 0.136718 0.003868 Cr\n0.011747 0.242407 0.622801 Cu\n0.757593 0.988253 0.377199 Cu\n0.613403 0.868887 0.240028 S\n0.622021 0.382356 0.257621 S\n0.608974 0.885272 0.768441 S\n0.148122 0.875646 0.242051 S\n0.131113 0.386597 0.759972 S\n0.617644 0.377979 0.742379 S\n0.114728 0.391026 0.231559 S\n0.124354 0.851878 0.757949 S\n",
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{
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"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.672049 -2.896074 0.000000\n1.672049 2.896074 0.000000\n0.000000 0.000000 38.027013\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666667 0.333333 0.044015 Te\n0.666667 0.333333 0.143823 Te\n0.333333 0.666667 0.093897 Mo\n0.333333 0.666667 0.469656 Mo\n0.666667 0.333333 0.281799 Mo\n0.666667 0.333333 0.657550 W\n0.333333 0.666667 0.701581 Se\n0.666667 0.333333 0.425812 Se\n0.666667 0.333333 0.513512 Se\n0.333333 0.666667 0.613495 Se\n0.333333 0.666667 0.321685 S\n0.333333 0.666667 0.241923 S\n",
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},
{
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"formula_full": "Mo8 P4 O32",
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},
{
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"structure_string": "Sr2 Bi2 P4 O16\n1.0\n5.517599 0.000000 0.000000\n-0.968945 7.159626 0.000000\n-1.320460 -3.044773 9.162661\nSr Bi P O\n2 2 4 16\ndirect\n0.238548 0.803507 0.061462 Sr\n0.761452 0.196493 0.938538 Sr\n0.677787 0.798542 0.558377 Bi\n0.322213 0.201458 0.441623 Bi\n0.361437 0.394129 0.201130 P\n0.638563 0.605871 0.798870 P\n0.810634 0.018424 0.284896 P\n0.189366 0.981576 0.715104 P\n0.847909 0.549838 0.891719 O\n0.590280 0.439530 0.133848 O\n0.697964 0.825474 0.804388 O\n0.970674 0.092795 0.688087 O\n0.409720 0.560470 0.866152 O\n0.085229 0.760954 0.620999 O\n0.914771 0.239046 0.379001 O\n0.271232 0.013838 0.878692 O\n0.302036 0.174526 0.195612 O\n0.728768 0.986162 0.121308 O\n0.152091 0.450162 0.108281 O\n0.399120 0.509991 0.365770 O\n0.600880 0.490009 0.634230 O\n0.580107 0.944181 0.347404 O\n0.029326 0.907205 0.311913 O\n0.419893 0.055819 0.652596 O\n",
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"density": 4.464145517665219,
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"formula_full": "Sr2 Bi2 P4 O16",
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}
]
}