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{
"id": "mp-975045",
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{
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"structure_string": "Mn10 O5 F15\n1.0\n3.375213 -3.525217 0.000000\n3.375213 3.525217 0.000000\n0.000000 0.000000 15.852864\nMn O F\n10 5 15\ndirect\n0.962007 0.962007 0.199485 Mn\n0.036054 0.036054 0.000000 Mn\n0.962007 0.962007 0.800515 Mn\n0.026881 0.026881 0.399833 Mn\n0.026881 0.026881 0.600167 Mn\n0.493135 0.493135 0.300296 Mn\n0.500173 0.500173 0.900015 Mn\n0.500173 0.500173 0.099985 Mn\n0.493135 0.493135 0.699704 Mn\n0.497745 0.497745 0.500000 Mn\n0.334607 0.334607 0.000000 O\n0.323410 0.323410 0.400077 O\n0.323410 0.323410 0.599923 O\n0.663568 0.663568 0.799618 O\n0.663568 0.663568 0.200382 O\n0.791572 0.196163 0.699593 F\n0.796075 0.203422 0.900176 F\n0.796075 0.203422 0.099824 F\n0.791572 0.196163 0.300407 F\n0.818713 0.208646 0.500000 F\n0.278027 0.278027 0.800746 F\n0.278027 0.278027 0.199254 F\n0.719391 0.719391 0.000000 F\n0.707988 0.707988 0.404464 F\n0.707988 0.707988 0.595536 F\n0.203422 0.796075 0.900176 F\n0.203422 0.796075 0.099824 F\n0.196163 0.791572 0.300407 F\n0.196163 0.791572 0.699593 F\n0.208646 0.818713 0.500000 F\n",
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"volume": 377.24611020124007,
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"formula_full": "Mn10 O5 F15",
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"updated_at": "2021-11-28T01:34:59.261000Z",
"spacegroup": 38
},
{
"id": "mp-1272760",
"created_at": "2022-09-04T14:40:32.069865Z",
"structure_string": "Sr4 Fe2 W2 O12\n1.0\n4.949621 0.064376 2.919164\n-1.631009 4.627070 -2.828816\n-6.482713 4.696345 5.747060\nSr Fe W O\n4 2 2 12\ndirect\n0.627959 0.374135 0.876809 Sr\n0.121954 0.875972 0.373537 Sr\n0.377936 0.624029 0.126425 Sr\n0.872100 0.125845 0.623225 Sr\n0.750043 0.250069 0.249987 Fe\n0.250072 0.749974 0.750021 Fe\n0.497002 0.502184 0.501303 W\n0.003019 0.997808 0.998698 W\n0.359005 0.113839 0.116733 O\n0.852988 0.626165 0.618598 O\n0.647049 0.873877 0.881392 O\n0.140947 0.386093 0.383300 O\n0.858141 0.658757 0.143817 O\n0.356227 0.173426 0.645438 O\n0.143810 0.326595 0.854596 O\n0.641776 0.841227 0.356145 O\n0.400205 0.699459 0.595069 O\n0.909677 0.186422 0.095283 O\n0.590279 0.313512 0.404727 O\n0.099811 0.800615 0.904896 O\n",
"nsites": 20,
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"elements": [
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"density": 6.418467171903327,
"density_atomic": 0.07565334469450403,
"volume": 264.3637248394245,
"volume_molar": 7.960177814104612,
"formula_full": "Sr4 Fe2 W2 O12",
"formula_reduced": "Sr2FeWO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:03.204000Z",
"spacegroup": 2
},
{
"id": "mp-1093919",
"created_at": "2022-09-04T14:40:24.720430Z",
"structure_string": "Ta2 Ti1 Mo1\n1.0\n-4.665669 5.485735 7.796952\n4.665669 -5.485735 7.796952\n4.665669 5.485735 -7.796952\nTa Ti Mo\n2 1 1\ndirect\n0.000000 0.253799 0.253799 Ta\n0.000000 0.746201 0.746201 Ta\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
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"density": 1.0519880829482136,
"density_atomic": 0.005011022930186116,
"volume": 798.240210776971,
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"formula_full": "Ta2 Ti1 Mo1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:06.503000Z",
"spacegroup": 71
},
{
"id": "mp-1188169",
"created_at": "2022-09-04T14:40:28.590644Z",
"structure_string": "Li2 Fe2 Ge4 O12\n1.0\n4.377637 5.111297 0.000000\n-4.377637 5.111297 0.000000\n0.000000 1.923820 5.263786\nLi Fe Ge O\n2 2 4 12\ndirect\n0.280169 0.719831 0.750000 Li\n0.719831 0.280169 0.250000 Li\n0.906327 0.093673 0.750000 Fe\n0.093673 0.906327 0.250000 Fe\n0.803937 0.617239 0.748168 Ge\n0.382761 0.196063 0.751832 Ge\n0.196063 0.382761 0.251832 Ge\n0.617239 0.803937 0.248168 Ge\n0.986153 0.804716 0.643412 O\n0.195284 0.013847 0.856588 O\n0.013847 0.195284 0.356588 O\n0.804716 0.986153 0.143412 O\n0.918093 0.365137 0.794990 O\n0.634863 0.081907 0.705010 O\n0.081907 0.634863 0.205010 O\n0.365137 0.918093 0.294990 O\n0.614208 0.659142 0.566368 O\n0.340858 0.385792 0.933632 O\n0.385792 0.340858 0.433632 O\n0.659142 0.614208 0.066368 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-Ge-Li-O",
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"formula_full": "Li2 Fe2 Ge4 O12",
"formula_reduced": "LiFe(GeO3)2",
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"updated_at": "2021-11-28T01:34:55.222000Z",
"spacegroup": 15
},
{
"id": "mp-690566",
"created_at": "2022-09-04T14:40:32.099112Z",
"structure_string": "Na1 Co2 H3 Se2 O10\n1.0\n3.070639 6.745163 0.000000\n-3.070639 6.745163 0.000000\n0.000000 2.052184 8.465228\nNa Co H Se O\n1 2 3 2 10\ndirect\n0.479196 0.479196 0.474118 Na\n0.450544 0.044972 0.068114 Co\n0.044972 0.450544 0.068114 Co\n0.978752 0.978752 0.036853 H\n0.407794 0.407794 0.091425 H\n0.022784 0.022784 0.965426 H\n0.874814 0.874814 0.734921 Se\n0.112627 0.112627 0.324321 Se\n0.336576 0.336576 0.150353 O\n0.701674 0.701674 0.029948 O\n0.204024 0.204024 0.949348 O\n0.822025 0.268352 0.304605 O\n0.723637 0.160027 0.665108 O\n0.268352 0.822025 0.304605 O\n0.160027 0.723637 0.665108 O\n0.807936 0.807936 0.047604 O\n0.542673 0.542673 0.844730 O\n0.620591 0.620591 0.736299 O\n",
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"elements": [
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],
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"density": 2.1867921077688144,
"density_atomic": 0.05133134442260148,
"volume": 350.66293708984756,
"volume_molar": 11.731897591500482,
"formula_full": "Na1 Co2 H3 Se2 O10",
"formula_reduced": "NaCo2H3(SeO5)2",
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"energy": -96.8628611,
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{
"id": "mp-760041",
"created_at": "2022-09-04T14:40:28.592990Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.388597 0.000000 0.000000\n0.000000 8.487868 0.000000\n0.000000 0.856133 9.814005\nLi Co P C O\n12 4 4 4 28\ndirect\n0.748213 0.901983 0.617822 Li\n0.751787 0.901983 0.117822 Li\n0.986424 0.719902 0.881246 Li\n0.513576 0.719902 0.381246 Li\n0.253909 0.653613 0.609925 Li\n0.246091 0.653613 0.109925 Li\n0.753909 0.346387 0.890075 Li\n0.746091 0.346387 0.390075 Li\n0.486424 0.280098 0.618754 Li\n0.013576 0.280098 0.118754 Li\n0.248213 0.098017 0.882178 Li\n0.251787 0.098017 0.382178 Li\n0.506126 0.724905 0.876469 Co\n0.993874 0.724905 0.376469 Co\n0.006126 0.275095 0.623531 Co\n0.493874 0.275095 0.123531 Co\n0.747846 0.591161 0.640132 P\n0.752154 0.591161 0.140132 P\n0.247846 0.408839 0.859868 P\n0.252154 0.408839 0.359868 P\n0.250626 0.962111 0.648065 C\n0.249374 0.962111 0.148065 C\n0.750626 0.037889 0.851935 C\n0.749374 0.037889 0.351935 C\n0.245038 0.930621 0.523407 O\n0.740337 0.889094 0.820369 O\n0.254962 0.930621 0.023407 O\n0.266039 0.852461 0.747423 O\n0.759663 0.889094 0.320369 O\n0.233961 0.852461 0.247423 O\n0.941508 0.689898 0.584743 O\n0.557117 0.686287 0.585054 O\n0.942883 0.686287 0.085054 O\n0.558492 0.689898 0.084743 O\n0.254905 0.579583 0.905910 O\n0.747406 0.578763 0.799504 O\n0.245095 0.579583 0.405910 O\n0.752594 0.578763 0.299504 O\n0.247406 0.421237 0.700496 O\n0.754905 0.420417 0.594090 O\n0.252594 0.421237 0.200496 O\n0.745095 0.420417 0.094090 O\n0.057117 0.313713 0.914946 O\n0.441508 0.310102 0.915257 O\n0.442883 0.313713 0.414946 O\n0.058492 0.310102 0.415257 O\n0.766039 0.147539 0.752577 O\n0.240337 0.110906 0.679631 O\n0.733961 0.147539 0.252577 O\n0.745038 0.069379 0.976593 O\n0.259663 0.110906 0.179631 O\n0.754962 0.069379 0.476593 O\n",
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"formula_full": "Li12 Co4 P4 C4 O28",
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"formula_anonymous": "ABCD3E7",
"energy": -366.25222309,
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"spacegroup": 14
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{
"id": "mp-758114",
"created_at": "2022-09-04T14:40:32.083174Z",
"structure_string": "Fe3 Co3 Te2 O16\n1.0\n2.838489 4.937793 0.000000\n-2.838489 4.937793 0.000000\n0.000000 0.030985 9.215365\nFe Co Te O\n3 3 2 16\ndirect\n0.170290 0.170290 0.218358 Fe\n0.829663 0.340850 0.718251 Fe\n0.340850 0.829663 0.718251 Fe\n0.658805 0.170152 0.214317 Co\n0.170152 0.658805 0.214317 Co\n0.829904 0.829904 0.714288 Co\n0.335073 0.335073 0.492610 Te\n0.669843 0.669843 0.996734 Te\n0.679507 0.161633 0.598657 O\n0.483484 0.483484 0.330261 O\n0.330129 0.330129 0.111458 O\n0.001764 0.001764 0.306660 O\n0.998123 0.998123 0.808320 O\n0.161633 0.679507 0.598657 O\n0.485214 0.028200 0.332703 O\n0.028200 0.485214 0.332703 O\n0.844480 0.844480 0.095090 O\n0.159733 0.159733 0.599939 O\n0.967609 0.512179 0.832155 O\n0.512179 0.967609 0.832155 O\n0.665160 0.665160 0.613671 O\n0.840032 0.323104 0.098399 O\n0.516381 0.516381 0.839210 O\n0.323104 0.840032 0.098399 O\n",
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],
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"formula_full": "Fe3 Co3 Te2 O16",
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"energy": -162.2319937,
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{
"id": "mp-1176794",
"created_at": "2022-09-04T14:40:33.822550Z",
"structure_string": "Li2 Cr2 P4 O14\n1.0\n7.829258 -0.132545 -0.045733\n-0.803632 6.236072 -0.405283\n-1.434540 -1.888534 5.671006\nLi Cr P O\n2 2 4 14\ndirect\n0.999967 0.999967 0.000053 Li\n0.499967 0.999947 0.000036 Li\n0.230052 0.689204 0.372327 Cr\n0.769940 0.310802 0.627666 Cr\n0.208468 0.556958 0.821476 P\n0.318867 0.236375 0.449670 P\n0.681146 0.763627 0.550327 P\n0.791542 0.443041 0.178524 P\n0.035983 0.387930 0.782749 O\n0.190105 0.731181 0.695737 O\n0.196856 0.005127 0.403834 O\n0.216777 0.340597 0.278489 O\n0.347198 0.407622 0.724312 O\n0.312851 0.699026 0.088402 O\n0.493737 0.781688 0.577141 O\n0.506270 0.218290 0.422849 O\n0.687167 0.301026 0.911571 O\n0.652806 0.592354 0.275708 O\n0.783241 0.659442 0.721521 O\n0.803126 0.994894 0.596126 O\n0.809903 0.268796 0.304215 O\n0.964030 0.612108 0.217267 O\n",
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{
"id": "mp-1246618",
"created_at": "2022-09-04T14:40:35.750609Z",
"structure_string": "Mg2 Ni3 W1 S8\n1.0\n6.156527 -0.002304 3.545270\n2.048739 5.832671 3.547497\n-0.003052 0.000558 7.095803\nMg Ni W S\n2 3 1 8\ndirect\n0.868782 0.893305 0.868881 Mg\n0.131207 0.106715 0.131133 Mg\n0.499982 0.500059 0.499904 Ni\n0.500013 0.499986 0.999994 Ni\n0.000003 0.499994 0.500011 Ni\n0.499991 0.999985 0.500028 W\n0.739326 0.732657 0.739242 S\n0.260718 0.267210 0.711190 S\n0.270300 0.688612 0.270375 S\n0.711356 0.267171 0.260751 S\n0.729717 0.311364 0.729631 S\n0.288637 0.732821 0.739260 S\n0.260680 0.267329 0.260776 S\n0.739293 0.732787 0.288825 S\n",
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