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{
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{
"id": "mp-1176792",
"created_at": "2022-09-04T14:44:45.211831Z",
"structure_string": "Li1 Ag1 F2\n1.0\n6.383583 -1.530434 0.000000\n6.383583 1.530434 0.000000\n6.016669 0.000000 2.625272\nLi Ag F\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ag\n0.110170 0.110170 0.110170 F\n0.889830 0.889830 0.889830 F\n",
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{
"id": "mp-530564",
"created_at": "2022-09-04T14:39:21.603934Z",
"structure_string": "Sr56 Mn4 As44\n1.0\n14.277937 0.044647 -7.614347\n-9.145282 13.314990 -0.956351\n0.027614 -0.044647 16.181378\nAs Mn Sr\n44 4 56\ndirect\n0.121624 0.931702 0.818224 As\n0.156865 0.584674 0.980112 As\n0.249981 0.861981 0.637892 As\n0.250054 0.744933 0.754607 As\n0.102291 0.427226 0.582744 As\n0.115439 0.183764 0.805737 As\n0.121973 0.690298 0.305737 As\n0.009674 0.755067 0.005121 As\n0.343192 0.521519 0.915244 As\n0.113575 0.431168 0.309989 As\n0.103718 0.176176 0.521096 As\n0.393725 0.978481 0.321673 As\n0.379376 0.680701 0.568850 As\n0.615439 0.809702 0.931674 As\n0.478948 0.489247 0.739144 As\n0.378821 0.196414 0.809989 As\n0.386522 0.696600 0.318224 As\n0.395438 0.915326 0.072191 As\n0.344920 0.323824 0.427542 As\n0.249897 0.010753 0.489701 As\n0.843192 0.927948 0.821673 As\n0.275911 0.387911 0.137892 As\n0.155518 0.072774 0.175065 As\n0.750054 0.995447 0.505121 As\n0.775911 0.638019 0.888000 As\n0.656865 0.676753 0.572191 As\n0.603718 0.082622 0.927542 As\n0.613575 0.303586 0.682407 As\n0.621624 0.803400 0.189922 As\n0.509674 0.504553 0.254607 As\n0.388149 0.189474 0.068850 As\n0.621973 0.316236 0.431674 As\n0.602291 0.019547 0.675065 As\n0.895438 0.823247 0.480112 As\n0.886522 0.568298 0.689922 As\n0.655518 0.480453 0.082744 As\n0.978948 0.239804 0.989701 As\n0.879376 0.310526 0.698675 As\n0.888149 0.819299 0.198675 As\n0.893725 0.572052 0.415244 As\n0.749981 0.112089 0.388000 As\n0.749897 0.260196 0.239144 As\n0.844920 0.417378 0.021096 As\n0.878821 0.068832 0.182407 As\n0.250898 0.125299 0.875629 Mn\n0.250330 0.624730 0.375629 Mn\n0.750330 0.374701 0.625600 Mn\n0.750898 0.875270 0.125600 Mn\n0.148328 0.750000 0.898328 Sr\n0.024089 0.742042 0.627235 Sr\n0.034537 0.787365 0.406501 Sr\n0.083799 0.521639 0.748980 Sr\n0.355390 0.975049 0.876348 Sr\n0.119136 0.371963 0.906501 Sr\n0.100444 0.128281 0.981065 Sr\n0.145011 0.624079 0.525341 Sr\n0.419988 0.753564 0.976067 Sr\n0.149095 0.901043 0.253238 Sr\n0.475514 0.871561 0.756958 Sr\n0.352783 0.880621 0.481065 Sr\n0.352196 0.598957 0.748053 Sr\n0.227341 0.978361 0.062159 Sr\n0.275486 0.334728 0.751524 Sr\n0.222503 0.746436 0.166424 Sr\n0.270902 0.434904 0.521600 Sr\n0.100415 0.471719 0.119342 Sr\n0.147623 0.018927 0.619342 Sr\n0.600444 0.619379 0.972162 Sr\n0.086696 0.065096 0.335998 Sr\n0.119116 0.248015 0.213221 Sr\n0.583799 0.834818 0.562159 Sr\n0.619136 0.712635 0.747172 Sr\n0.351618 0.250000 0.601618 Sr\n0.524089 0.896854 0.282047 Sr\n0.401299 0.520958 0.376348 Sr\n0.619116 0.405895 0.871101 Sr\n0.385193 0.603146 0.127235 Sr\n0.600415 0.481073 0.628696 Sr\n0.465206 0.094105 0.713221 Sr\n0.648328 0.750000 0.398328 Sr\n0.385397 0.281445 0.256958 Sr\n0.416796 0.165272 0.440758 Sr\n0.885193 0.757958 0.782047 Sr\n0.919988 0.943921 0.666424 Sr\n0.401262 0.380331 0.025341 Sr\n0.855390 0.979042 0.380341 Sr\n0.901299 0.524951 0.880341 Sr\n0.722503 0.556079 0.476067 Sr\n0.770902 0.249302 0.835998 Sr\n0.727341 0.665182 0.248980 Sr\n0.775486 0.023962 0.940758 Sr\n0.649095 0.395857 0.248053 Sr\n0.645011 0.119669 0.520931 Sr\n0.534537 0.128037 0.247172 Sr\n0.852196 0.104143 0.753238 Sr\n0.586696 0.250698 0.021600 Sr\n0.852783 0.371719 0.472162 Sr\n0.901262 0.875921 0.020931 Sr\n0.885397 0.628439 0.103953 Sr\n0.647623 0.028281 0.128696 Sr\n0.916796 0.476038 0.251524 Sr\n0.975514 0.218555 0.603953 Sr\n0.965206 0.251985 0.371101 Sr\n0.851618 0.250000 0.101618 Sr\n",
"nsites": 104,
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"elements": [
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],
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"density": 4.538299451046443,
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"volume": 3081.938114444795,
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"formula_full": "Sr56 Mn4 As44",
"formula_reduced": "Sr14MnAs11",
"formula_anonymous": "AB11C14",
"energy": -449.02876749000006,
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"updated_at": "2021-11-28T01:34:23.564000Z",
"spacegroup": 45
},
{
"id": "mp-1223529",
"created_at": "2022-09-04T14:45:42.614216Z",
"structure_string": "K1 Cu7 S4\n1.0\n3.844143 0.000000 0.000000\n1.805979 7.144015 0.000000\n1.895088 0.160554 7.155919\nK Cu S\n1 7 4\ndirect\n0.995822 0.001865 0.999185 K\n0.988137 0.337338 0.614999 Cu\n0.950896 0.657263 0.388183 Cu\n0.660325 0.383599 0.337586 Cu\n0.377691 0.609239 0.658012 Cu\n0.299370 0.908436 0.458605 Cu\n0.272249 0.421932 0.086127 Cu\n0.792971 0.577344 0.892520 Cu\n0.244711 0.198137 0.336457 S\n0.775756 0.818507 0.660876 S\n0.538644 0.671591 0.191411 S\n0.408429 0.319749 0.797040 S\n",
"nsites": 12,
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"elements": [
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"Cu",
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"chemical_system": "Cu-K-S",
"density": 5.172745823747068,
"density_atomic": 0.06106240950988874,
"volume": 196.520250286826,
"volume_molar": 9.862271745147472,
"formula_full": "K1 Cu7 S4",
"formula_reduced": "KCu7S4",
"formula_anonymous": "AB4C7",
"energy": -51.81081423,
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"spacegroup": 1
},
{
"id": "mp-1104860",
"created_at": "2022-09-04T14:48:18.157087Z",
"structure_string": "Al4 Zn2 Se8\n1.0\n0.000000 5.348529 5.348529\n5.348529 0.000000 5.348529\n5.348529 5.348529 0.000000\nAl Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.846952 0.384349 0.384349 Se\n0.384349 0.846952 0.384349 Se\n0.384349 0.384349 0.846952 Se\n0.384349 0.384349 0.384349 Se\n0.403048 0.865651 0.865651 Se\n0.865651 0.403048 0.865651 Se\n0.865651 0.865651 0.403048 Se\n0.865651 0.865651 0.865651 Se\n",
"nsites": 14,
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"chemical_system": "Al-Se-Zn",
"density": 4.723315668658221,
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"volume": 306.0081972679301,
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"formula_full": "Al4 Zn2 Se8",
"formula_reduced": "Al2ZnSe4",
"formula_anonymous": "AB2C4",
"energy": -60.44585834,
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"spacegroup": 227
},
{
"id": "mp-5858",
"created_at": "2022-09-04T14:45:07.436261Z",
"structure_string": "Cd1 Pt1 F6\n1.0\n5.154274 -2.640877 0.000000\n5.154274 2.640877 0.000000\n3.801177 0.000000 4.369419\nCd Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Pt\n0.425558 0.116760 0.723356 F\n0.723356 0.425558 0.116760 F\n0.883240 0.276644 0.574442 F\n0.276644 0.574442 0.883240 F\n0.574442 0.883240 0.276644 F\n0.116760 0.723356 0.425558 F\n",
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"density": 5.883859425690527,
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"volume": 118.95134705767357,
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"formula_full": "Cd1 Pt1 F6",
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{
"id": "mp-1177520",
"created_at": "2022-09-04T14:41:56.434207Z",
"structure_string": "Li3 Sb1 S3\n1.0\n3.406222 -5.361832 0.000000\n3.406222 5.361832 0.000000\n-5.033992 0.000000 3.874342\nLi Sb S\n3 1 3\ndirect\n0.549496 0.985416 0.549496 Li\n0.549496 0.549496 0.985416 Li\n0.985416 0.549496 0.549496 Li\n0.133736 0.133736 0.133736 Sb\n0.977609 0.626558 0.977609 S\n0.977609 0.977609 0.626558 S\n0.626558 0.977609 0.977609 S\n",
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"formula_full": "Li3 Sb1 S3",
"formula_reduced": "Li3SbS3",
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"updated_at": "2021-11-28T01:35:28.059000Z",
"spacegroup": 160
},
{
"id": "mp-1181613",
"created_at": "2022-09-04T14:46:12.118054Z",
"structure_string": "Cu3 Ni1 Pb1 Se4\n1.0\n5.912972 0.000000 0.000000\n0.000000 5.912972 0.000000\n0.000000 0.000000 5.912972\nCu Ni Pb Se\n3 1 1 4\ndirect\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Pb\n0.227782 0.227782 0.227782 Se\n0.772218 0.772218 0.227782 Se\n0.227782 0.772218 0.772218 Se\n0.772218 0.227782 0.772218 Se\n",
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],
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"volume": 206.73664657111135,
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"formula_full": "Cu3 Ni1 Pb1 Se4",
"formula_reduced": "Cu3NiPbSe4",
"formula_anonymous": "ABC3D4",
"energy": -38.85467822,
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"updated_at": "2021-11-28T01:37:26.956000Z",
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{
"id": "mp-1111470",
"created_at": "2022-09-04T14:40:12.913586Z",
"structure_string": "Cs2 Pr1 Cu1 Cl6\n1.0\n0.000000 5.353677 5.353677\n5.353677 0.000000 5.353677\n5.353677 5.353677 0.000000\nCs Pr Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.757997 0.242003 0.242003 Cl\n0.242003 0.242003 0.757997 Cl\n0.242003 0.757997 0.757997 Cl\n0.242003 0.757997 0.242003 Cl\n0.757997 0.242003 0.757997 Cl\n0.757997 0.757997 0.242003 Cl\n",
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"elements": [
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"Cu",
"Cl"
],
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"volume": 306.89265369698944,
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"formula_full": "Cs2 Pr1 Cu1 Cl6",
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{
"id": "mp-31479",
"created_at": "2022-09-04T14:39:28.469559Z",
"structure_string": "Ca12 Ga8 Pt8\n1.0\n5.808577 0.000000 0.000000\n0.000000 7.928910 0.000000\n0.000000 0.000000 13.913767\nCa Ga Pt\n12 8 8\ndirect\n0.143026 0.606865 0.098438 Ca\n0.143026 0.893135 0.901562 Ca\n0.856974 0.106865 0.401562 Ca\n0.856974 0.393135 0.598438 Ca\n0.856974 0.393135 0.901562 Ca\n0.856974 0.106865 0.098438 Ca\n0.143026 0.893135 0.598438 Ca\n0.143026 0.606865 0.401562 Ca\n0.370924 0.257277 0.250000 Ca\n0.370924 0.242723 0.750000 Ca\n0.629076 0.757277 0.250000 Ca\n0.629076 0.742723 0.750000 Ca\n0.378043 0.250000 0.000000 Ga\n0.621957 0.750000 0.500000 Ga\n0.621957 0.750000 0.000000 Ga\n0.378043 0.250000 0.500000 Ga\n0.858142 0.408352 0.250000 Ga\n0.858142 0.091648 0.750000 Ga\n0.141858 0.908352 0.250000 Ga\n0.141858 0.591648 0.750000 Ga\n0.639009 0.468467 0.094080 Pt\n0.639009 0.031533 0.905920 Pt\n0.360991 0.968467 0.405920 Pt\n0.360991 0.531533 0.594080 Pt\n0.360991 0.531533 0.905920 Pt\n0.360991 0.968467 0.094080 Pt\n0.639009 0.031533 0.594080 Pt\n0.639009 0.468467 0.405920 Pt\n",
"nsites": 28,
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"volume": 640.8080598340952,
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"formula_full": "Ca12 Ga8 Pt8",
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{
"id": "mp-1224194",
"created_at": "2022-09-04T14:40:56.851807Z",
"structure_string": "Ho6 Ga8 Cu4\n1.0\n2.159784 -3.740855 0.000000\n2.159784 3.740855 0.000000\n0.000000 0.000000 21.989102\nHo Ga Cu\n6 8 4\ndirect\n0.000000 0.000000 0.256408 Ho\n0.000000 0.000000 0.589327 Ho\n0.000000 0.000000 0.922016 Ho\n0.000000 0.000000 0.078589 Ho\n0.000000 0.000000 0.412749 Ho\n0.000000 0.000000 0.745357 Ho\n0.333333 0.666667 0.339625 Ga\n0.333333 0.666667 0.672591 Ga\n0.333333 0.666667 0.154612 Ga\n0.333333 0.666667 0.487439 Ga\n0.333333 0.666667 0.819956 Ga\n0.666667 0.333333 0.180751 Ga\n0.666667 0.333333 0.513231 Ga\n0.666667 0.333333 0.845446 Ga\n0.666667 0.333333 0.324989 Cu\n0.666667 0.333333 0.657266 Cu\n0.666667 0.333333 0.992435 Cu\n0.333333 0.666667 0.007214 Cu\n",
"nsites": 18,
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"density": 8.419314144753416,
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"formula_full": "Ho6 Ga8 Cu4",
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"formula_anonymous": "A2B3C4",
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},
{
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],
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"volume": 186.85936917292648,
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"formula_full": "Tm1 Al6 Cu6",
"formula_reduced": "Tm(AlCu)6",
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{
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"formula_reduced": "Rb2YAuCl6",
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"updated_at": "2021-11-28T01:38:53.050000Z",
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}
]
}