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{
"id": "mp-1216837",
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"structure_string": "Tl2 Fe1 Cu3 S4\n1.0\n3.838373 0.000000 0.000000\n0.000000 3.838373 0.000000\n0.000000 0.000000 13.688516\nTl Fe Cu S\n2 1 3 4\ndirect\n0.500000 0.000000 0.736390 Tl\n0.000000 0.500000 0.263610 Tl\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.901462 S\n0.500000 0.000000 0.397865 S\n0.500000 0.000000 0.098538 S\n0.000000 0.500000 0.602135 S\n",
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{
"id": "mp-1233085",
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{
"id": "mp-1195504",
"created_at": "2022-09-04T14:40:39.542102Z",
"structure_string": "K8 Gd4 B20 H80\n1.0\n-8.521091 0.000000 2.254851\n0.040733 0.000000 -11.827340\n0.000000 -12.569766 0.000000\nK Gd B H\n8 4 20 80\ndirect\n0.421369 0.656394 0.046516 K\n0.578631 0.343606 0.546516 K\n0.578631 0.343606 0.953484 K\n0.421369 0.656394 0.453484 K\n0.178786 0.310827 0.250000 K\n0.821214 0.689173 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.131198 0.372611 0.750000 Gd\n0.868802 0.627389 0.250000 Gd\n0.440379 0.913271 0.750000 Gd\n0.559621 0.086729 0.250000 Gd\n0.438450 0.522028 0.750000 B\n0.561550 0.477972 0.250000 B\n0.879001 0.431904 0.750000 B\n0.120999 0.568096 0.250000 B\n0.044661 0.151439 0.750000 B\n0.955339 0.848561 0.250000 B\n0.497520 0.133928 0.750000 B\n0.502480 0.866072 0.250000 B\n0.204536 0.406377 0.980037 B\n0.795464 0.593623 0.480037 B\n0.795464 0.593623 0.019963 B\n0.204536 0.406377 0.519963 B\n0.665120 0.871437 0.606917 B\n0.334880 0.128563 0.106917 B\n0.334880 0.128563 0.393083 B\n0.665120 0.871437 0.893083 B\n0.217634 0.830835 0.600854 B\n0.782366 0.169165 0.100854 B\n0.782366 0.169165 0.399146 B\n0.217634 0.830835 0.899146 B\n0.315834 0.554944 0.750000 H\n0.684166 0.445056 0.250000 H\n0.404059 0.411941 0.750000 H\n0.595941 0.588059 0.250000 H\n0.511999 0.556587 0.669350 H\n0.488001 0.443413 0.169350 H\n0.488001 0.443413 0.330650 H\n0.511999 0.556587 0.830650 H\n0.754961 0.456673 0.750000 H\n0.245039 0.543327 0.250000 H\n0.857463 0.324671 0.750000 H\n0.142537 0.675329 0.250000 H\n0.958943 0.471148 0.670576 H\n0.041057 0.528852 0.170576 H\n0.041057 0.528852 0.329424 H\n0.958943 0.471148 0.829424 H\n0.990481 0.046966 0.750000 H\n0.009519 0.953034 0.250000 H\n0.190076 0.183390 0.750000 H\n0.809924 0.816610 0.250000 H\n0.999740 0.197448 0.671374 H\n0.000260 0.802552 0.171374 H\n0.000260 0.802552 0.328626 H\n0.999740 0.197448 0.828626 H\n0.621559 0.104378 0.750000 H\n0.378441 0.895622 0.250000 H\n0.516656 0.239258 0.750000 H\n0.483344 0.760742 0.250000 H\n0.421799 0.089154 0.670773 H\n0.578201 0.910846 0.170773 H\n0.578201 0.910846 0.329227 H\n0.421799 0.089154 0.829227 H\n0.158290 0.493980 0.994450 H\n0.841710 0.506020 0.494450 H\n0.841710 0.506020 0.005550 H\n0.158290 0.493980 0.505550 H\n0.097964 0.317445 0.986301 H\n0.902036 0.682555 0.486301 H\n0.902036 0.682555 0.013699 H\n0.097964 0.317445 0.513699 H\n0.272171 0.414953 0.893543 H\n0.727829 0.585047 0.393543 H\n0.727829 0.585047 0.106457 H\n0.272171 0.414953 0.606457 H\n0.312013 0.402498 0.041172 H\n0.687987 0.597502 0.541172 H\n0.687987 0.597502 0.958828 H\n0.312013 0.402498 0.458828 H\n0.797719 0.879027 0.639358 H\n0.202281 0.120973 0.139358 H\n0.202281 0.120973 0.360642 H\n0.797719 0.879027 0.860642 H\n0.634976 0.966386 0.623043 H\n0.365024 0.033614 0.123043 H\n0.365024 0.033614 0.376957 H\n0.634976 0.966386 0.876957 H\n0.651934 0.851161 0.512054 H\n0.348066 0.148839 0.012054 H\n0.348066 0.148839 0.487946 H\n0.651934 0.851161 0.987946 H\n0.573548 0.791264 0.656764 H\n0.426452 0.208736 0.156764 H\n0.426452 0.208736 0.343236 H\n0.573548 0.791264 0.843236 H\n0.168683 0.831560 0.510819 H\n0.831317 0.168440 0.010819 H\n0.831317 0.168440 0.489181 H\n0.168683 0.831560 0.989181 H\n0.223992 0.926203 0.645052 H\n0.776008 0.073797 0.145052 H\n0.776008 0.073797 0.354948 H\n0.223992 0.926203 0.854948 H\n0.141185 0.750541 0.654602 H\n0.858815 0.249459 0.154602 H\n0.858815 0.249459 0.345398 H\n0.141185 0.750541 0.845398 H\n0.353595 0.821130 0.593680 H\n0.646405 0.178870 0.093680 H\n0.646405 0.178870 0.406320 H\n0.353595 0.821130 0.906320 H\n",
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"formula_full": "K8 Gd4 B20 H80",
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{
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"structure_string": "K2 Er2 H2 Se4 O18\n1.0\n5.761680 0.000000 0.000000\n2.279347 8.305059 0.000000\n0.940917 3.030198 8.852098\nK Er H Se O\n2 2 2 4 18\ndirect\n0.235206 0.779018 0.983381 K\n0.764794 0.220982 0.016619 K\n0.644078 0.630923 0.606028 Er\n0.355922 0.369077 0.393972 Er\n0.325061 0.102213 0.260921 H\n0.674939 0.897787 0.739079 H\n0.113176 0.827176 0.369721 Se\n0.886824 0.172824 0.630279 Se\n0.783263 0.551216 0.216058 Se\n0.216737 0.448784 0.783942 Se\n0.199316 0.662618 0.301270 O\n0.800684 0.337382 0.698730 O\n0.097280 0.004039 0.225512 O\n0.902720 0.995961 0.774488 O\n0.686386 0.181097 0.509216 O\n0.313614 0.818903 0.490784 O\n0.149643 0.180484 0.539193 O\n0.850357 0.819516 0.460807 O\n0.741829 0.747716 0.100829 O\n0.258171 0.252284 0.899171 O\n0.589723 0.454947 0.176771 O\n0.410277 0.545053 0.823229 O\n0.712265 0.533468 0.399849 O\n0.287735 0.466532 0.600151 O\n0.065606 0.433388 0.208383 O\n0.934394 0.566612 0.791617 O\n0.454267 0.157173 0.268013 O\n0.545733 0.842827 0.731987 O\n",
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{
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{
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{
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{
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{
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{
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"structure_string": "La3 In3 Ni3\n1.0\n3.819431 -6.615449 0.000000\n3.819431 6.615449 0.000000\n0.000000 0.000000 4.041391\nLa In Ni\n3 3 3\ndirect\n0.000000 0.414517 0.500000 La\n0.585483 0.585483 0.500000 La\n0.414517 0.000000 0.500000 La\n0.000000 0.755966 0.000000 In\n0.244034 0.244034 0.000000 In\n0.755966 0.000000 0.000000 In\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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],
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"formula_full": "La3 In3 Ni3",
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"updated_at": "2021-11-28T01:35:05.725000Z",
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},
{
"id": "mp-761013",
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"structure_string": "Li8 Mn1 Ni7 O16\n1.0\n6.518544 0.000000 0.000000\n1.981359 6.310895 0.000000\n1.911713 2.820947 6.801180\nLi Mn Ni O\n8 1 7 16\ndirect\n0.932918 0.559281 0.810311 Li\n0.556975 0.938084 0.687915 Li\n0.187447 0.314996 0.566173 Li\n0.812553 0.685004 0.433827 Li\n0.443025 0.061916 0.312085 Li\n0.067082 0.440719 0.189689 Li\n0.694632 0.807264 0.062652 Li\n0.305368 0.192736 0.937348 Li\n0.000000 0.000000 0.500000 Mn\n0.750805 0.251508 0.750352 Ni\n0.249195 0.748492 0.249648 Ni\n0.621630 0.378618 0.373742 Ni\n0.378370 0.621382 0.626258 Ni\n0.876201 0.124852 0.125675 Ni\n0.500000 0.500000 0.000000 Ni\n0.123799 0.875148 0.874325 Ni\n0.864384 0.910851 0.773096 O\n0.480042 0.290608 0.635631 O\n0.905737 0.322471 0.466003 O\n0.638561 0.586806 0.733083 O\n0.258287 0.965378 0.601601 O\n0.741713 0.034622 0.398399 O\n0.361439 0.413194 0.266917 O\n0.749933 0.471239 0.103724 O\n0.094263 0.677529 0.533997 O\n0.519958 0.709392 0.364369 O\n0.135616 0.089149 0.226904 O\n0.601829 0.181466 0.034889 O\n0.250067 0.528761 0.896276 O\n0.978386 0.788736 0.135792 O\n0.398171 0.818534 0.965111 O\n0.021614 0.211264 0.864208 O\n",
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"volume": 279.78590046993355,
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"formula_full": "Li8 Mn1 Ni7 O16",
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"updated_at": "2021-11-28T01:35:04.575000Z",
"spacegroup": 2
},
{
"id": "mp-558194",
"created_at": "2022-09-04T14:40:39.504903Z",
"structure_string": "Na2 La2 Mg2 W2 O12\n1.0\n3.984551 3.941978 0.000000\n-3.984551 3.941978 0.000000\n0.000000 0.009100 7.958428\nNa La Mg W O\n2 2 2 2 12\ndirect\n0.246933 0.753067 0.500000 Na\n0.753067 0.246933 0.500000 Na\n0.753801 0.246199 0.000000 La\n0.246199 0.753801 0.000000 La\n0.251894 0.251894 0.743830 Mg\n0.748106 0.748106 0.256170 Mg\n0.751596 0.751596 0.738108 W\n0.248404 0.248404 0.261892 W\n0.697705 0.697705 0.510266 O\n0.490730 0.490730 0.187997 O\n0.990826 0.506405 0.771127 O\n0.991173 0.991173 0.706500 O\n0.193172 0.193172 0.005797 O\n0.008827 0.008827 0.293500 O\n0.806828 0.806828 0.994203 O\n0.506405 0.990826 0.771127 O\n0.302295 0.302295 0.489734 O\n0.009174 0.493595 0.228873 O\n0.493595 0.009174 0.228873 O\n0.509270 0.509270 0.812003 O\n",
"nsites": 20,
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"elements": [
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"La",
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"W",
"O"
],
"chemical_system": "La-Mg-Na-O-W",
"density": 6.190821491591155,
"density_atomic": 0.079997998682845,
"volume": 250.00625427256915,
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"formula_full": "Na2 La2 Mg2 W2 O12",
"formula_reduced": "NaLaMgWO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:09.102000Z",
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}
]
}