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{
"id": "mp-2884",
"created_at": "2022-09-04T14:48:25.902335Z",
"structure_string": "Cs4 Mn6 S8\n1.0\n-3.063558 5.838859 7.111014\n3.063558 -5.838859 7.111014\n3.063558 5.838859 -7.111014\nCs Mn S\n4 6 8\ndirect\n0.120201 0.237171 0.357372 Cs\n0.379799 0.737171 0.116969 Cs\n0.620201 0.262829 0.883031 Cs\n0.879799 0.762829 0.642628 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.475129 0.250000 0.225129 Mn\n0.024871 0.250000 0.774871 Mn\n0.975129 0.750000 0.225129 Mn\n0.524871 0.750000 0.774871 Mn\n0.478936 0.627405 0.418743 S\n0.021064 0.439806 0.148469 S\n0.291338 0.872595 0.851531 S\n0.208662 0.060194 0.581257 S\n0.708662 0.127405 0.148469 S\n0.791338 0.939806 0.418743 S\n0.978936 0.560194 0.851531 S\n0.521064 0.372595 0.581257 S\n",
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"updated_at": "2021-11-28T01:39:14.094000Z",
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{
"id": "mp-1210661",
"created_at": "2022-09-04T14:48:25.903449Z",
"structure_string": "Lu4 Zn4 Sn4\n1.0\n2.253612 -3.903371 0.000000\n2.253612 3.903371 0.000000\n0.000000 0.000000 15.151970\nLu Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333333 0.666667 0.157312 Zn\n0.666667 0.333333 0.842688 Zn\n0.666667 0.333333 0.657312 Zn\n0.333333 0.666667 0.342688 Zn\n0.333333 0.666667 0.611166 Sn\n0.666667 0.333333 0.388834 Sn\n0.666667 0.333333 0.111166 Sn\n0.333333 0.666667 0.888834 Sn\n",
"nsites": 12,
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"elements": [
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"Zn",
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"density_atomic": 0.045015613243445135,
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"formula_full": "Lu4 Zn4 Sn4",
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"updated_at": "2021-11-28T01:39:43.879000Z",
"spacegroup": 194
},
{
"id": "mp-1639812",
"created_at": "2022-09-04T14:48:25.922880Z",
"structure_string": "Li12 V10 Sb2 O24\n1.0\n-2.750232 -4.668609 -0.482567\n-7.817304 4.604738 0.000863\n4.818038 -0.760519 -10.266054\nLi V Sb O\n12 10 2 24\ndirect\n0.115569 0.357240 0.712443 Li\n0.615380 0.857508 0.712738 Li\n0.384667 0.144679 0.287544 Li\n0.884766 0.644644 0.287204 Li\n0.889130 0.310860 0.285894 Li\n0.389473 0.809841 0.286169 Li\n0.611080 0.525113 0.714111 Li\n0.110685 0.023733 0.713806 Li\n0.885885 0.973870 0.284744 Li\n0.386357 0.473894 0.284222 Li\n0.614313 0.189143 0.715212 Li\n0.113782 0.689744 0.715770 Li\n0.750175 0.248082 0.500047 V\n0.499762 0.158954 0.000021 V\n0.999887 0.658984 0.000113 V\n0.499885 0.840707 0.000321 V\n0.999751 0.340450 0.999741 V\n0.250077 0.746811 0.499969 V\n0.750146 0.588626 0.499986 V\n0.250086 0.088768 0.499974 V\n0.750081 0.914147 0.499972 V\n0.250193 0.414042 0.499979 V\n0.499693 0.499857 0.999625 Sb\n0.999919 0.000212 0.000306 Sb\n0.064444 0.186548 0.385734 O\n0.563090 0.686471 0.386427 O\n0.435772 0.300875 0.614252 O\n0.937100 0.800101 0.613529 O\n0.167927 0.448009 0.893351 O\n0.668297 0.947944 0.893858 O\n0.331696 0.054654 0.106695 O\n0.831286 0.554211 0.106184 O\n0.856045 0.213162 0.102249 O\n0.356060 0.712758 0.102248 O\n0.643665 0.610906 0.897794 O\n0.143618 0.110469 0.897778 O\n0.857337 0.887813 0.101693 O\n0.357007 0.387700 0.101123 O\n0.642308 0.286071 0.898321 O\n0.142646 0.786474 0.898927 O\n0.920998 0.470978 0.608746 O\n0.421871 0.970396 0.607738 O\n0.579355 0.362185 0.391257 O\n0.078336 0.862590 0.392197 O\n0.932008 0.146179 0.612112 O\n0.433657 0.645810 0.612038 O\n0.568198 0.034079 0.387919 O\n0.066582 0.533705 0.387921 O\n",
"nsites": 48,
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"elements": [
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"O"
],
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"density": 3.9536164163781584,
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"volume": 512.495517638946,
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"formula_full": "Li12 V10 Sb2 O24",
"formula_reduced": "Li6V5SbO12",
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"energy": -351.98597182,
"energy_per_atom": -7.3330410795833325,
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"spacegroup": 5
},
{
"id": "mp-1247089",
"created_at": "2022-09-04T14:48:25.942075Z",
"structure_string": "Mg2 Mn2 W2 S8\n1.0\n5.951095 -0.002213 3.431785\n1.839552 6.140431 3.677111\n-0.298034 0.090449 7.378917\nMg Mn W S\n2 2 2 8\ndirect\n0.861784 0.886935 0.885784 Mg\n0.104437 0.147151 0.146214 Mg\n0.511636 0.497813 0.978689 Mn\n0.512699 0.976869 0.497156 Mn\n0.450159 0.501355 0.501166 W\n0.047846 0.501243 0.501039 W\n0.770874 0.725865 0.726086 S\n0.261478 0.228831 0.748655 S\n0.261265 0.749033 0.228879 S\n0.694093 0.275159 0.275970 S\n0.745906 0.289554 0.718940 S\n0.275478 0.726348 0.726590 S\n0.255889 0.275335 0.276005 S\n0.746462 0.718504 0.288828 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"W",
"S"
],
"chemical_system": "Mg-Mn-S-W",
"density": 4.733909148052525,
"density_atomic": 0.050993079667822086,
"volume": 274.54705797724847,
"volume_molar": 11.809721631306223,
"formula_full": "Mg2 Mn2 W2 S8",
"formula_reduced": "MgMnWS4",
"formula_anonymous": "ABCD4",
"energy": -94.26736691,
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"updated_at": "2021-11-28T01:39:45.953000Z",
"spacegroup": 44
},
{
"id": "mp-1303020",
"created_at": "2022-09-04T14:48:25.976256Z",
"structure_string": "Li4 Mn6 Te2 O16\n1.0\n-0.002901 -3.419367 4.835799\n6.287001 0.001201 -0.003215\n-0.001964 7.333434 5.185852\nLi Mn Te O\n4 6 2 16\ndirect\n0.000437 0.291796 0.131245 Li\n0.499211 0.792292 0.630897 Li\n0.999469 0.707614 0.869147 Li\n0.500715 0.208292 0.368753 Li\n0.500246 0.000064 0.999977 Mn\n0.750028 0.748909 0.251203 Mn\n0.249868 0.251130 0.748960 Mn\n0.000550 0.500131 0.499690 Mn\n0.250055 0.750854 0.248832 Mn\n0.749840 0.249067 0.751049 Mn\n0.999935 0.000175 0.499922 Te\n0.499968 0.499880 0.000110 Te\n0.000684 0.554237 0.259909 O\n0.499190 0.054261 0.759876 O\n0.999301 0.445902 0.740166 O\n0.500787 0.945756 0.240132 O\n0.228177 0.777174 0.497552 O\n0.729305 0.277915 0.997860 O\n0.770965 0.777707 0.498654 O\n0.272068 0.276578 0.998674 O\n0.998933 0.981439 0.275587 O\n0.499234 0.481192 0.775751 O\n0.000969 0.018760 0.724275 O\n0.500652 0.518462 0.224427 O\n0.229041 0.222465 0.501230 O\n0.727849 0.723100 0.001520 O\n0.771807 0.223039 0.502295 O\n0.270716 0.721810 0.002306 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
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"density_atomic": 0.08372227205757121,
"volume": 334.43908427074143,
"volume_molar": 7.192997289728239,
"formula_full": "Li4 Mn6 Te2 O16",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -203.90878583,
"energy_per_atom": -7.282456636785715,
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"updated_at": "2021-11-28T01:39:12.943000Z",
"spacegroup": 12
},
{
"id": "mp-773061",
"created_at": "2022-09-04T14:48:26.006796Z",
"structure_string": "Ba6 Ti7 Nb9 O42\n1.0\n7.965201 4.608828 0.000000\n-7.965201 4.608828 0.000000\n0.000000 0.003673 11.948564\nBa Ti Nb O\n6 7 9 42\ndirect\n0.596143 0.596143 0.244762 Ba\n0.411249 0.411249 0.750945 Ba\n0.999633 0.406247 0.245016 Ba\n0.996320 0.595533 0.750079 Ba\n0.595533 0.996320 0.750079 Ba\n0.406247 0.999633 0.245016 Ba\n0.749547 0.749547 0.909060 Ti\n0.761585 0.761585 0.600177 Ti\n0.242086 0.242086 0.093063 Ti\n0.000166 0.241545 0.593587 Ti\n0.755579 0.996166 0.089941 Ti\n0.996166 0.755579 0.089941 Ti\n0.241545 0.000166 0.593587 Ti\n0.248462 0.248462 0.406336 Nb\n0.335487 0.665361 0.005571 Nb\n0.333349 0.666799 0.509147 Nb\n0.997419 0.244110 0.907011 Nb\n0.752517 0.998233 0.404926 Nb\n0.998233 0.752517 0.404926 Nb\n0.665361 0.335487 0.005571 Nb\n0.666799 0.333349 0.509147 Nb\n0.244110 0.997419 0.907011 Nb\n0.798565 0.798565 0.072615 O\n0.796015 0.796015 0.425266 O\n0.787718 0.787718 0.751633 O\n0.520696 0.688161 0.599826 O\n0.519655 0.687009 0.901711 O\n0.206349 0.206349 0.248502 O\n0.201404 0.201404 0.575519 O\n0.206179 0.206179 0.925523 O\n0.520551 0.832764 0.101516 O\n0.515234 0.831094 0.398805 O\n0.311951 0.479151 0.100323 O\n0.315677 0.484772 0.398786 O\n0.169183 0.483725 0.899332 O\n0.166563 0.478942 0.599653 O\n0.312205 0.833517 0.600069 O\n0.316477 0.831785 0.897350 O\n0.001431 0.201403 0.075524 O\n0.999770 0.205075 0.425973 O\n0.999911 0.205677 0.748466 O\n0.167114 0.689283 0.096730 O\n0.168648 0.684585 0.399451 O\n0.800176 0.999628 0.576006 O\n0.796026 0.999883 0.925861 O\n0.793212 0.999195 0.247624 O\n0.831785 0.316477 0.897350 O\n0.833517 0.312205 0.600069 O\n0.999195 0.793212 0.247624 O\n0.999628 0.800176 0.576006 O\n0.999883 0.796026 0.925861 O\n0.689283 0.167114 0.096730 O\n0.684585 0.168648 0.399451 O\n0.831094 0.515234 0.398805 O\n0.832764 0.520551 0.101516 O\n0.688161 0.520696 0.599826 O\n0.687009 0.519655 0.901711 O\n0.478942 0.166563 0.599653 O\n0.483725 0.169183 0.899332 O\n0.484772 0.315677 0.398786 O\n0.479151 0.311951 0.100323 O\n0.205677 0.999911 0.748466 O\n0.205075 0.999770 0.425973 O\n0.201403 0.001431 0.075524 O\n",
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"formula_full": "Ba6 Ti7 Nb9 O42",
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"energy": -578.15403945,
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"spacegroup": 8
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{
"id": "mp-1102752",
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"structure_string": "Tm2 Co8 B2\n1.0\n4.958733 0.000000 0.000000\n-2.479367 4.294389 0.000000\n0.000000 0.000000 6.827289\nTm Co B\n2 8 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.500000 0.711695 Co\n0.500000 0.000000 0.711695 Co\n0.000000 0.500000 0.711695 Co\n0.500000 0.500000 0.288305 Co\n0.500000 0.000000 0.288305 Co\n0.000000 0.500000 0.288305 Co\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 12,
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"elements": [
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"B"
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"volume": 145.3852652987801,
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"formula_anonymous": "ABC4",
"energy": -83.07922106,
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"updated_at": "2021-11-28T01:39:12.719000Z",
"spacegroup": 191
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{
"id": "mp-1198298",
"created_at": "2022-09-04T14:48:25.906789Z",
"structure_string": "Y12 Mn12 Sn24\n1.0\n9.018693 0.000000 0.000000\n0.000000 10.485970 0.000000\n0.000000 0.000000 11.462138\nY Mn Sn\n12 12 24\ndirect\n0.243999 0.828600 0.452398 Y\n0.243999 0.171400 0.547602 Y\n0.756001 0.328600 0.047602 Y\n0.756001 0.671400 0.952398 Y\n0.756001 0.171400 0.547602 Y\n0.756001 0.828600 0.452398 Y\n0.243999 0.671400 0.952398 Y\n0.243999 0.328600 0.047602 Y\n0.000000 0.835451 0.179621 Y\n0.000000 0.164549 0.820379 Y\n0.000000 0.335451 0.320379 Y\n0.000000 0.664549 0.679621 Y\n0.247099 0.587960 0.254515 Mn\n0.247099 0.412040 0.745485 Mn\n0.752901 0.087960 0.245485 Mn\n0.752901 0.912040 0.754515 Mn\n0.752901 0.412040 0.745485 Mn\n0.752901 0.587960 0.254515 Mn\n0.247099 0.912040 0.754515 Mn\n0.247099 0.087960 0.245485 Mn\n0.243045 0.500000 0.500000 Mn\n0.756955 0.000000 0.000000 Mn\n0.756955 0.500000 0.500000 Mn\n0.243045 0.000000 0.000000 Mn\n0.338597 0.838033 0.180957 Sn\n0.338597 0.161967 0.819043 Sn\n0.661403 0.338033 0.319043 Sn\n0.661403 0.661967 0.680957 Sn\n0.661403 0.161967 0.819043 Sn\n0.661403 0.838033 0.180957 Sn\n0.338597 0.661967 0.680957 Sn\n0.338597 0.338033 0.319043 Sn\n0.500000 0.544816 0.124625 Sn\n0.500000 0.455184 0.875375 Sn\n0.500000 0.044816 0.375375 Sn\n0.500000 0.955184 0.624625 Sn\n0.000000 0.540874 0.122244 Sn\n0.000000 0.459126 0.877756 Sn\n0.000000 0.040874 0.377756 Sn\n0.000000 0.959126 0.622244 Sn\n0.500000 0.623870 0.405103 Sn\n0.500000 0.376130 0.594897 Sn\n0.500000 0.123870 0.094897 Sn\n0.500000 0.876130 0.905103 Sn\n0.000000 0.628532 0.399341 Sn\n0.000000 0.371468 0.600659 Sn\n0.000000 0.128532 0.100659 Sn\n0.000000 0.871468 0.899341 Sn\n",
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"formula_full": "Y12 Mn12 Sn24",
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{
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