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{
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{
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"structure_string": "Ce1 Ge3 Rh1\n1.0\n-2.212917 2.212917 5.020080\n2.212917 -2.212917 5.020080\n2.212917 2.212917 -5.020080\nCe Ge Rh\n1 3 1\ndirect\n0.424327 0.424327 0.000000 Ce\n0.157540 0.657540 0.500000 Ge\n0.657540 0.157540 0.500000 Ge\n0.999134 0.999134 0.000000 Ge\n0.760260 0.760260 0.000000 Rh\n",
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},
{
"id": "mp-1220341",
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"structure_string": "Nd2 Ge3 Ir1\n1.0\n0.000000 0.000000 -4.177032\n-2.179306 -3.773907 0.000000\n-6.374866 3.679755 0.000000\nNd Ge Ir\n2 3 1\ndirect\n0.000000 0.000010 0.011677 Nd\n0.000000 0.500179 0.495078 Nd\n0.500000 0.499902 0.834417 Ge\n0.500000 0.499900 0.175770 Ge\n0.500000 0.000032 0.657552 Ge\n0.500000 0.999778 0.325505 Ir\n",
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{
"id": "mp-10971",
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"structure_string": "Li2 Er2 O4\n1.0\n-2.205846 2.205846 5.195763\n2.205846 -2.205846 5.195763\n2.205846 2.205846 -5.195763\nLi Er O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Er\n0.250000 0.750000 0.500000 Er\n0.720860 0.720860 0.000000 O\n0.279140 0.279140 0.000000 O\n0.470860 0.970860 0.500000 O\n0.029140 0.529140 0.500000 O\n",
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"updated_at": "2021-11-28T01:38:06.480000Z",
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{
"id": "mp-1226368",
"created_at": "2022-09-04T14:47:25.103263Z",
"structure_string": "Cr4 In2 S8\n1.0\n-3.626342 3.729127 5.226881\n3.626342 -3.729127 5.226881\n3.626342 3.729127 -5.226881\nCr In S\n4 2 8\ndirect\n0.620790 0.370790 0.250000 Cr\n0.379210 0.629210 0.750000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.227186 0.251983 0.975203 S\n0.776780 0.251983 0.524797 S\n0.766224 0.267870 0.001646 S\n0.766224 0.764578 0.498354 S\n0.772814 0.748017 0.024797 S\n0.223220 0.748017 0.475203 S\n0.233776 0.732130 0.998354 S\n0.233776 0.235422 0.501646 S\n",
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"elements": [
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"volume": 282.73432587390306,
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{
"id": "mp-1215419",
"created_at": "2022-09-04T14:47:25.106925Z",
"structure_string": "Zr3 S2\n1.0\n3.869471 -2.902538 0.000000\n3.869471 2.902538 0.000000\n1.692241 0.000000 4.531429\nZr S\n3 2\ndirect\n0.161273 0.838727 0.500000 Zr\n0.500000 0.161273 0.838727 Zr\n0.838727 0.500000 0.161273 Zr\n0.334977 0.334977 0.334977 S\n0.665023 0.665023 0.665023 S\n",
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],
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"volume": 101.7875557707784,
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"energy": -40.21010824,
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{
"id": "mp-768457",
"created_at": "2022-09-04T14:47:24.890656Z",
"structure_string": "Sb8 S12 O48\n1.0\n9.214866 0.000000 0.000000\n0.000000 9.230314 0.000000\n0.000000 9.225891 12.773321\nSb S O\n8 12 48\ndirect\n0.463542 0.369512 0.381391 Sb\n0.963542 0.630488 0.118609 Sb\n0.535629 0.864747 0.883564 Sb\n0.035629 0.135253 0.616436 Sb\n0.964371 0.864747 0.383564 Sb\n0.464371 0.135253 0.116436 Sb\n0.036458 0.369512 0.881391 Sb\n0.536458 0.630488 0.618609 Sb\n0.754466 0.455887 0.506277 S\n0.617181 0.746007 0.153848 S\n0.893272 0.052149 0.846214 S\n0.117181 0.253993 0.346152 S\n0.393272 0.947851 0.653786 S\n0.254466 0.544113 0.993723 S\n0.745534 0.455887 0.006277 S\n0.606728 0.052149 0.346214 S\n0.882819 0.746007 0.653848 S\n0.106728 0.947851 0.153786 S\n0.382819 0.253993 0.846152 S\n0.245534 0.544113 0.493723 S\n0.133455 0.405612 0.558926 O\n0.116925 0.790604 0.149681 O\n0.301406 0.526891 0.411383 O\n0.404270 0.116961 0.825710 O\n0.635416 0.476319 0.436651 O\n0.766870 0.672165 0.189234 O\n0.598512 0.826177 0.041103 O\n0.010793 0.087499 0.769465 O\n0.752627 0.028904 0.810003 O\n0.820006 0.273629 0.559100 O\n0.934902 0.889995 0.949933 O\n0.507439 0.599394 0.214693 O\n0.007439 0.400606 0.285307 O\n0.434902 0.110005 0.550067 O\n0.320006 0.726371 0.940900 O\n0.252627 0.971096 0.689997 O\n0.098512 0.173823 0.458897 O\n0.510793 0.912501 0.730535 O\n0.266870 0.327835 0.310766 O\n0.135416 0.523681 0.063349 O\n0.801406 0.473109 0.088617 O\n0.616925 0.209396 0.350319 O\n0.904270 0.883039 0.674290 O\n0.633455 0.594388 0.941074 O\n0.366545 0.405612 0.058926 O\n0.095730 0.116961 0.325710 O\n0.383075 0.790604 0.649681 O\n0.198594 0.526891 0.911383 O\n0.864584 0.476319 0.936651 O\n0.733130 0.672165 0.689234 O\n0.489207 0.087499 0.269465 O\n0.901488 0.826177 0.541103 O\n0.747373 0.028904 0.310003 O\n0.679994 0.273629 0.059100 O\n0.565098 0.889995 0.449933 O\n0.992561 0.599394 0.714693 O\n0.492561 0.400606 0.785307 O\n0.065098 0.110005 0.050067 O\n0.179994 0.726371 0.440900 O\n0.247373 0.971096 0.189997 O\n0.989207 0.912501 0.230535 O\n0.401488 0.173823 0.958897 O\n0.233130 0.327835 0.810766 O\n0.364584 0.523681 0.563349 O\n0.595730 0.883039 0.174290 O\n0.698594 0.473109 0.588617 O\n0.883075 0.209396 0.850319 O\n0.866545 0.594388 0.441074 O\n",
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"formula_full": "Sb8 S12 O48",
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{
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"structure_string": "Na4 Cu1 P6 H22 N6 O22\n1.0\n9.217653 0.000000 0.000000\n4.599957 8.197196 0.000000\n3.059524 2.571260 8.908260\nNa Cu P H N O\n4 1 6 22 6 22\ndirect\n0.944523 0.106905 0.112761 Na\n0.055477 0.893095 0.887239 Na\n0.337149 0.203765 0.400993 Na\n0.662851 0.796235 0.599007 Na\n0.000000 0.500000 0.500000 Cu\n0.924942 0.414462 0.262294 P\n0.075058 0.585538 0.737706 P\n0.560057 0.652948 0.240780 P\n0.439943 0.347052 0.759220 P\n0.184886 0.229582 0.786385 P\n0.815114 0.770418 0.213615 P\n0.679759 0.419882 0.432104 H\n0.320241 0.580118 0.567896 H\n0.527571 0.932172 0.182954 H\n0.472429 0.067828 0.817046 H\n0.968095 0.617329 0.037435 H\n0.031905 0.382671 0.962565 H\n0.701494 0.430577 0.667220 H\n0.298506 0.569423 0.332780 H\n0.767416 0.441533 0.790640 H\n0.232584 0.558467 0.209360 H\n0.239140 0.179741 0.173982 H\n0.760860 0.820259 0.826018 H\n0.389642 0.224584 0.075491 H\n0.610358 0.775416 0.924509 H\n0.600514 0.173398 0.536879 H\n0.399486 0.826602 0.463121 H\n0.723917 0.082132 0.416692 H\n0.276083 0.917868 0.583308 H\n0.618422 0.322811 0.995966 H\n0.381578 0.677189 0.004034 H\n0.650389 0.434675 0.059460 H\n0.349611 0.565325 0.940540 H\n0.716977 0.473715 0.321219 N\n0.283023 0.526285 0.678781 N\n0.619198 0.808426 0.207586 N\n0.380802 0.191574 0.792414 N\n0.936562 0.596013 0.152614 N\n0.063438 0.403987 0.847386 N\n0.008115 0.348515 0.400595 O\n0.991885 0.651485 0.599405 O\n0.003067 0.288474 0.170146 O\n0.996933 0.711526 0.829854 O\n0.400987 0.678506 0.356861 O\n0.599013 0.321494 0.643139 O\n0.552900 0.642330 0.090982 O\n0.447100 0.357670 0.909018 O\n0.141920 0.084302 0.890665 O\n0.858080 0.915698 0.109335 O\n0.164874 0.283760 0.621640 O\n0.835126 0.716240 0.378360 O\n0.748491 0.495529 0.685714 O\n0.251509 0.504471 0.314286 O\n0.357595 0.151287 0.173471 O\n0.642405 0.848713 0.826529 O\n0.612354 0.103950 0.476030 O\n0.387646 0.896050 0.523970 O\n0.706622 0.329899 0.026353 O\n0.293378 0.670101 0.973647 O\n0.992791 0.984986 0.447022 O\n0.007209 0.015014 0.552978 O\n",
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{
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"structure_string": "La6 W2 Cl6 O12\n1.0\n4.754564 -8.235147 0.000000\n4.754564 8.235147 0.000000\n0.000000 0.000000 5.487063\nLa W Cl O\n6 2 6 12\ndirect\n0.089525 0.684435 0.750000 La\n0.405091 0.089525 0.250000 La\n0.910475 0.315565 0.250000 La\n0.594909 0.910475 0.750000 La\n0.315565 0.405091 0.750000 La\n0.684435 0.594909 0.250000 La\n0.333333 0.666667 0.250000 W\n0.666667 0.333333 0.750000 W\n0.806625 0.758920 0.750000 Cl\n0.758920 0.952295 0.250000 Cl\n0.047705 0.806625 0.250000 Cl\n0.193375 0.241080 0.250000 Cl\n0.241080 0.047705 0.750000 Cl\n0.952295 0.193375 0.750000 Cl\n0.364440 0.838668 0.479850 O\n0.525772 0.364440 0.979850 O\n0.838668 0.474228 0.979850 O\n0.161332 0.525772 0.479850 O\n0.474228 0.635560 0.479850 O\n0.635560 0.161332 0.979850 O\n0.635560 0.161332 0.520150 O\n0.474228 0.635560 0.020150 O\n0.838668 0.474228 0.520150 O\n0.525772 0.364440 0.520150 O\n0.364440 0.838668 0.020150 O\n0.161332 0.525772 0.020150 O\n",
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"elements": [
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],
"chemical_system": "Cl-La-O-W",
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"density_atomic": 0.060509191783506625,
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"formula_full": "La6 W2 Cl6 O12",
"formula_reduced": "La3W(ClO2)3",
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{
"id": "mp-721583",
"created_at": "2022-09-04T14:47:24.918428Z",
"structure_string": "Cd4 H8 Se4 O20\n1.0\n7.817944 0.000000 0.000000\n0.000000 7.938967 0.000000\n0.000000 4.636943 7.205667\nCd H Se O\n4 8 4 20\ndirect\n0.737300 0.788749 0.757509 Cd\n0.237300 0.211251 0.742491 Cd\n0.262700 0.211251 0.242491 Cd\n0.762700 0.788749 0.257509 Cd\n0.494481 0.797276 0.013792 H\n0.994481 0.202724 0.486208 H\n0.505519 0.202724 0.986208 H\n0.005519 0.797276 0.513792 H\n0.575808 0.581823 0.117414 H\n0.075808 0.418177 0.382586 H\n0.424192 0.418177 0.882586 H\n0.924192 0.581823 0.617414 H\n0.117348 0.736728 0.016553 Se\n0.617348 0.263272 0.483447 Se\n0.882652 0.263272 0.983447 Se\n0.382652 0.736728 0.516553 Se\n0.990242 0.881701 0.834812 O\n0.490242 0.118299 0.665188 O\n0.009758 0.118299 0.165188 O\n0.509758 0.881701 0.334812 O\n0.009245 0.652933 0.216709 O\n0.509245 0.347067 0.283291 O\n0.990755 0.347067 0.783291 O\n0.490755 0.652933 0.716709 O\n0.197915 0.543235 0.016312 O\n0.697915 0.456765 0.483688 O\n0.802085 0.456765 0.983688 O\n0.302085 0.543235 0.516312 O\n0.276604 0.891063 0.996840 O\n0.776604 0.108937 0.503160 O\n0.723396 0.108937 0.003160 O\n0.223396 0.891063 0.496840 O\n0.607006 0.727465 0.039651 O\n0.107006 0.272535 0.460349 O\n0.392994 0.272535 0.960349 O\n0.892994 0.727465 0.539651 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cd-H-O-Se",
"density": 4.060235759683505,
"density_atomic": 0.08049552938104655,
"volume": 447.22980613724053,
"volume_molar": 7.4813356795165955,
"formula_full": "Cd4 H8 Se4 O20",
"formula_reduced": "CdH2SeO5",
"formula_anonymous": "ABC2D5",
"energy": -190.92612517,
"energy_per_atom": -5.303503476944445,
"energy_above_hull": null,
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"energy_uncorrected": -177.18612517000005,
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"total_magnetization": 1.07e-05,
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"updated_at": "2021-11-28T01:38:07.421000Z",
"spacegroup": 14
},
{
"id": "mp-28208",
"created_at": "2022-09-04T14:47:24.919868Z",
"structure_string": "Zr2 Fe2 Cl12\n1.0\n3.182126 -5.511604 0.000000\n3.182126 5.511604 0.000000\n0.000000 0.000000 13.339216\nZr Fe Cl\n2 2 12\ndirect\n0.333333 0.666667 0.250000 Zr\n0.666667 0.333333 0.750000 Zr\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.668722 0.975228 0.143318 Cl\n0.024772 0.693494 0.143318 Cl\n0.306506 0.331278 0.143318 Cl\n0.024772 0.331278 0.356682 Cl\n0.331278 0.306506 0.643318 Cl\n0.693494 0.024772 0.643318 Cl\n0.975228 0.668722 0.643318 Cl\n0.693494 0.668722 0.856682 Cl\n0.975228 0.306506 0.856682 Cl\n0.331278 0.024772 0.856682 Cl\n0.668722 0.693494 0.356682 Cl\n0.306506 0.975228 0.356682 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-Zr",
"density": 2.5536941455112854,
"density_atomic": 0.03419513347079563,
"volume": 467.902838094339,
"volume_molar": 17.6111047062975,
"formula_full": "Zr2 Fe2 Cl12",
"formula_reduced": "ZrFeCl6",
"formula_anonymous": "ABC6",
"energy": -85.48611512,
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"updated_at": "2021-11-28T01:38:03.715000Z",
"spacegroup": 163
}
]
}