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{
"id": "mp-752555",
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"structure_string": "Sr4 La8 O16\n1.0\n3.648051 0.000000 0.000000\n0.000000 10.598364 0.000000\n0.000000 0.000000 12.550771\nSr La O\n4 8 16\ndirect\n0.750000 0.247017 0.646470 Sr\n0.250000 0.252983 0.146470 Sr\n0.750000 0.747017 0.853530 Sr\n0.250000 0.752983 0.353530 Sr\n0.750000 0.080136 0.886337 La\n0.750000 0.078006 0.385884 La\n0.250000 0.421994 0.885884 La\n0.250000 0.419864 0.386337 La\n0.750000 0.580136 0.613663 La\n0.750000 0.578006 0.114116 La\n0.250000 0.921994 0.614116 La\n0.250000 0.919864 0.113663 La\n0.250000 0.016772 0.283569 O\n0.750000 0.075236 0.078869 O\n0.250000 0.131829 0.523249 O\n0.250000 0.210974 0.809940 O\n0.750000 0.289026 0.309940 O\n0.750000 0.368171 0.023249 O\n0.250000 0.424764 0.578869 O\n0.750000 0.483228 0.783569 O\n0.250000 0.516772 0.216431 O\n0.750000 0.575236 0.421131 O\n0.250000 0.631829 0.976751 O\n0.250000 0.710974 0.690060 O\n0.750000 0.789026 0.190060 O\n0.750000 0.868171 0.476751 O\n0.250000 0.924764 0.921131 O\n0.750000 0.983228 0.716431 O\n",
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"volume": 485.25513293658975,
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"formula_full": "Sr4 La8 O16",
"formula_reduced": "SrLa2O4",
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},
{
"id": "mp-1196620",
"created_at": "2022-09-04T14:45:15.586084Z",
"structure_string": "Sr4 La8 W4 O28\n1.0\n5.837682 0.000000 0.000000\n0.000000 8.952473 0.000000\n0.000000 3.345927 12.345093\nSr La W O\n4 8 4 28\ndirect\n0.010952 0.509535 0.635907 Sr\n0.510952 0.490465 0.864093 Sr\n0.989048 0.490465 0.364093 Sr\n0.489048 0.509535 0.135907 Sr\n0.515273 0.799315 0.582072 La\n0.015273 0.200685 0.917928 La\n0.484727 0.200685 0.417928 La\n0.984727 0.799315 0.082072 La\n0.015565 0.929842 0.370623 La\n0.515565 0.070158 0.129377 La\n0.984435 0.070158 0.629377 La\n0.484435 0.929842 0.870623 La\n0.033892 0.712945 0.834693 W\n0.533892 0.287055 0.665307 W\n0.966108 0.287055 0.165307 W\n0.466108 0.712945 0.334693 W\n0.047299 0.497431 0.835260 O\n0.547299 0.502569 0.664740 O\n0.952701 0.502569 0.164740 O\n0.452701 0.497431 0.335260 O\n0.047473 0.937663 0.820041 O\n0.547473 0.062337 0.679959 O\n0.952527 0.062337 0.179959 O\n0.452527 0.937663 0.320041 O\n0.762532 0.696989 0.925327 O\n0.262532 0.303011 0.574673 O\n0.237468 0.303011 0.074673 O\n0.737468 0.696989 0.425327 O\n0.334965 0.741310 0.756332 O\n0.834965 0.258690 0.743668 O\n0.665035 0.258690 0.243668 O\n0.165035 0.741310 0.256332 O\n0.237483 0.681174 0.964727 O\n0.737483 0.318826 0.535273 O\n0.762517 0.318826 0.035273 O\n0.262517 0.681174 0.464727 O\n0.873848 0.758642 0.696867 O\n0.373848 0.241358 0.803133 O\n0.126152 0.241358 0.303133 O\n0.626152 0.758642 0.196867 O\n0.240252 0.994908 0.509211 O\n0.740252 0.005092 0.990789 O\n0.759748 0.005092 0.490789 O\n0.259748 0.994908 0.009211 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"W",
"O"
],
"chemical_system": "La-O-Sr-W",
"density": 6.8078181850377995,
"density_atomic": 0.06819850539019788,
"volume": 645.1754294064644,
"volume_molar": 8.830311933589028,
"formula_full": "Sr4 La8 W4 O28",
"formula_reduced": "SrLa2WO7",
"formula_anonymous": "ABC2D7",
"energy": -381.98721231,
"energy_per_atom": -8.6815275525,
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"energy_uncorrected": -344.99921231,
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"updated_at": "2021-11-28T01:36:57.616000Z",
"spacegroup": 14
},
{
"id": "mp-555089",
"created_at": "2022-09-04T14:40:31.341826Z",
"structure_string": "Sr4 Li16 Ca4 Si8 O32\n1.0\n5.034928 0.000000 0.000000\n0.000000 10.039382 0.000000\n0.000000 0.000000 14.229970\nSr Li Ca Si O\n4 16 4 8 32\ndirect\n0.055407 0.268266 0.250000 Sr\n0.944593 0.731734 0.750000 Sr\n0.055407 0.231734 0.750000 Sr\n0.944593 0.768266 0.250000 Sr\n0.517460 0.224602 0.872281 Li\n0.958833 0.996744 0.627590 Li\n0.041167 0.003256 0.127590 Li\n0.482540 0.724602 0.872281 Li\n0.041167 0.003256 0.372410 Li\n0.517460 0.275398 0.127719 Li\n0.958833 0.503256 0.372410 Li\n0.958833 0.996744 0.872410 Li\n0.517460 0.224602 0.627719 Li\n0.958833 0.503256 0.127590 Li\n0.482540 0.724602 0.627719 Li\n0.041167 0.496744 0.872410 Li\n0.517460 0.275398 0.372281 Li\n0.482540 0.775398 0.372281 Li\n0.482540 0.775398 0.127719 Li\n0.041167 0.496744 0.627590 Li\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.474059 0.975767 0.750000 Si\n0.525941 0.475767 0.750000 Si\n0.474059 0.524233 0.250000 Si\n0.525941 0.024233 0.250000 Si\n0.982599 0.750000 0.000000 Si\n0.017401 0.250000 0.500000 Si\n0.982599 0.750000 0.500000 Si\n0.017401 0.250000 0.000000 Si\n0.665257 0.545053 0.655575 O\n0.581495 0.312376 0.750000 O\n0.210463 0.335165 0.572849 O\n0.210463 0.164835 0.072849 O\n0.334743 0.045053 0.655575 O\n0.334743 0.454947 0.344425 O\n0.665257 0.954947 0.155575 O\n0.789537 0.835165 0.572849 O\n0.178586 0.650369 0.560904 O\n0.797473 0.499919 0.250000 O\n0.797473 0.000081 0.750000 O\n0.821414 0.150369 0.560904 O\n0.178586 0.849631 0.060904 O\n0.665257 0.545053 0.844425 O\n0.581495 0.187624 0.250000 O\n0.665257 0.954947 0.344425 O\n0.178586 0.849631 0.439096 O\n0.202527 0.500081 0.750000 O\n0.821414 0.349631 0.060904 O\n0.821414 0.150369 0.939096 O\n0.202527 0.999919 0.250000 O\n0.178586 0.650369 0.939096 O\n0.210463 0.164835 0.427151 O\n0.789537 0.835165 0.927151 O\n0.334743 0.045053 0.844425 O\n0.334743 0.454947 0.155575 O\n0.418505 0.687624 0.250000 O\n0.210463 0.335165 0.927151 O\n0.418505 0.812376 0.750000 O\n0.789537 0.664835 0.427151 O\n0.789537 0.664835 0.072849 O\n0.821414 0.349631 0.439096 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
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"Li",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-Li-O-Si-Sr",
"density": 3.1362350470821267,
"density_atomic": 0.08897658753425393,
"volume": 719.2903411289119,
"volume_molar": 6.768230752479257,
"formula_full": "Sr4 Li16 Ca4 Si8 O32",
"formula_reduced": "SrLi4Ca(SiO4)2",
"formula_anonymous": "ABC2D4E8",
"energy": -442.13584493,
"energy_per_atom": -6.90837257703125,
"energy_above_hull": null,
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"energy_uncorrected": -420.15184493,
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"updated_at": "2021-11-28T01:35:04.094000Z",
"spacegroup": 57
},
{
"id": "mp-9723",
"created_at": "2022-09-04T14:47:14.968383Z",
"structure_string": "Sr4 Li1 B3 N6\n1.0\n-3.746557 3.746557 3.746557\n3.746557 -3.746557 3.746557\n3.746557 3.746557 -3.746557\nSr Li B N\n4 1 3 6\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 B\n0.000000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.680220 0.680220 N\n0.319780 0.319780 0.000000 N\n0.000000 0.319780 0.319780 N\n0.319780 0.000000 0.319780 N\n0.680220 0.000000 0.680220 N\n0.680220 0.680220 0.000000 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Li",
"B",
"N"
],
"chemical_system": "B-Li-N-Sr",
"density": 3.7408773248663683,
"density_atomic": 0.06655351712182138,
"volume": 210.3570270279483,
"volume_molar": 9.048568761553065,
"formula_full": "Sr4 Li1 B3 N6",
"formula_reduced": "Sr4Li(BN2)3",
"formula_anonymous": "AB3C4D6",
"energy": -96.27429319,
"energy_per_atom": -6.876735227857142,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:03.532000Z",
"spacegroup": 229
},
{
"id": "mp-753353",
"created_at": "2022-09-04T14:42:39.096837Z",
"structure_string": "Sr4 Li1 Cu1 C2 O10\n1.0\n-2.788700 2.788700 7.415473\n2.788700 -2.788700 7.415473\n2.788700 2.788700 -7.415473\nSr Li Cu C O\n4 1 1 2 10\ndirect\n0.113474 0.613474 0.500000 Sr\n0.386526 0.886526 0.500000 Sr\n0.613474 0.113474 0.500000 Sr\n0.886526 0.386526 0.500000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Cu\n0.763305 0.763305 0.000000 C\n0.236695 0.236695 0.000000 C\n0.736532 0.266655 0.000000 O\n0.263468 0.263468 0.530124 O\n0.577171 0.577171 0.712455 O\n0.851666 0.851666 0.000000 O\n0.864717 0.864717 0.287545 O\n0.266655 0.736532 0.000000 O\n0.733345 0.733345 0.469876 O\n0.422829 0.135283 0.000000 O\n0.148334 0.148334 0.000000 O\n0.135283 0.422829 0.000000 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.355012393575715,
"density_atomic": 0.078031519228489,
"volume": 230.67601628122947,
"volume_molar": 7.717574666675643,
"formula_full": "Sr4 Li1 Cu1 C2 O10",
"formula_reduced": "Sr4LiCu(CO5)2",
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"energy": -126.20104999,
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"updated_at": "2021-11-28T01:35:51.224000Z",
"spacegroup": 121
},
{
"id": "mp-1235403",
"created_at": "2022-09-04T14:42:06.555813Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.007662 4.242807 -0.054111\n-4.323633 -4.563239 0.195871\n-2.155912 1.849791 8.522908\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.356045 0.098875 0.214286 Sr\n0.924800 0.541105 0.205542 Sr\n0.112552 0.497069 0.786510 Sr\n0.621447 0.922461 0.804330 Sr\n0.465329 0.682791 0.129734 Li\n0.560934 0.414512 0.925043 Mn\n0.013004 0.017847 0.000368 Mn\n0.512451 0.236870 0.515514 Cu\n0.463137 0.806939 0.476172 Cu\n0.971892 0.244243 0.516822 Cu\n0.177706 0.007251 0.665778 S\n0.684509 0.488454 0.643555 S\n0.327903 0.504525 0.383114 S\n0.803764 0.031538 0.351725 S\n0.206584 0.320281 0.019992 O\n0.767148 0.659230 0.984839 O\n0.718880 0.162338 0.982224 O\n0.254622 0.822002 0.048023 O\n",
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"elements": [
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"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.51279620966509,
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"volume": 312.8388941780989,
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"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
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"energy": -107.3992413,
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"updated_at": "2021-11-28T01:35:32.044000Z",
"spacegroup": 1
},
{
"id": "mp-1235689",
"created_at": "2022-09-04T14:42:44.760833Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.023986 4.312499 0.001175\n-4.037322 -4.325118 -0.006178\n-2.006352 2.163585 8.806597\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.378705 0.040625 0.173107 Sr\n0.949705 0.462230 0.172198 Sr\n0.110963 0.487777 0.793465 Sr\n0.595560 0.011575 0.794469 Sr\n0.620797 0.747532 0.251988 Li\n0.523663 0.510834 0.969833 Mn\n0.006095 0.989289 0.970654 Mn\n0.504395 0.246795 0.497462 Cu\n0.485959 0.751032 0.523824 Cu\n0.994453 0.254611 0.499512 Cu\n0.171625 0.998058 0.662128 S\n0.667664 0.502600 0.661906 S\n0.324758 0.484660 0.368441 S\n0.809969 0.010989 0.365025 S\n0.250812 0.250183 0.999440 O\n0.724353 0.750576 0.049250 O\n0.759465 0.250636 0.982195 O\n0.256477 0.749996 0.986531 O\n",
"nsites": 18,
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"elements": [
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"density": 4.604891287656568,
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"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
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"updated_at": "2021-11-28T01:36:09.426000Z",
"spacegroup": 5
},
{
"id": "mp-1232983",
"created_at": "2022-09-04T14:46:09.219108Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.272147 4.267558 0.117146\n-4.132291 -4.127720 0.005485\n-2.267338 2.253833 8.639959\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.490039 0.000511 0.210848 Sr\n0.903070 0.498852 0.186429 Sr\n0.082928 0.501326 0.800589 Sr\n0.582845 0.997486 0.808358 Sr\n0.106299 0.998288 0.148721 Li\n0.486069 0.497569 0.999831 Mn\n0.013063 0.000478 0.928842 Mn\n0.504521 0.281310 0.508548 Cu\n0.507413 0.722695 0.511261 Cu\n0.004240 0.268465 0.496707 Cu\n0.191365 0.003441 0.641830 S\n0.662273 0.490268 0.667676 S\n0.340921 0.490894 0.349255 S\n0.810690 0.002565 0.382883 S\n0.225244 0.240712 0.011474 O\n0.747776 0.749405 0.995840 O\n0.748426 0.247723 0.992771 O\n0.228234 0.758011 0.008139 O\n",
"nsites": 18,
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"elements": [
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],
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"volume": 302.53521071496385,
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"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
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"energy": -107.07870702,
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"updated_at": "2021-11-28T01:37:23.153000Z",
"spacegroup": 1
},
{
"id": "mp-1236434",
"created_at": "2022-09-04T14:47:28.981384Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.037972 4.317452 -0.000371\n-4.029744 -4.309507 0.001493\n-2.020243 2.156811 8.876700\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.455293 0.965575 0.167885 Sr\n0.877047 0.534023 0.167629 Sr\n0.089477 0.520360 0.789404 Sr\n0.620834 0.979663 0.790020 Sr\n0.120269 0.249970 0.260420 Li\n0.501056 0.484979 0.969158 Mn\n0.030061 0.015005 0.968861 Mn\n0.502475 0.249360 0.497768 Cu\n0.502018 0.749422 0.497204 Cu\n0.984081 0.251618 0.525885 Cu\n0.175278 0.014825 0.666857 S\n0.657448 0.486414 0.667313 S\n0.325587 0.495309 0.371169 S\n0.803987 0.003570 0.369848 S\n0.219950 0.249909 0.060146 O\n0.753841 0.750067 0.992291 O\n0.757983 0.250011 0.984045 O\n0.258730 0.749919 0.982668 O\n",
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"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
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"updated_at": "2021-11-28T01:38:10.583000Z",
"spacegroup": 5
},
{
"id": "mp-1236109",
"created_at": "2022-09-04T14:40:09.447051Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-3.999016 4.251523 0.065076\n-4.269779 -4.530507 -0.166377\n-1.890010 2.373053 8.524252\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.374440 0.962305 0.225830 Sr\n0.914515 0.443896 0.185564 Sr\n0.069309 0.608070 0.777605 Sr\n0.626477 0.021316 0.807896 Sr\n0.124825 0.205975 0.857009 Li\n0.501837 0.494272 0.996352 Mn\n0.982758 0.942559 0.067697 Mn\n0.476385 0.281155 0.518551 Cu\n0.545904 0.719933 0.479239 Cu\n0.982556 0.276891 0.498153 Cu\n0.183534 0.016639 0.615585 S\n0.655902 0.516223 0.653803 S\n0.342493 0.479767 0.338043 S\n0.802961 0.005965 0.357868 S\n0.260885 0.182802 0.015230 O\n0.720945 0.801941 0.992534 O\n0.815756 0.317397 0.947086 O\n0.212266 0.691643 0.015955 O\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
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"updated_at": "2021-11-28T01:34:47.177000Z",
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},
{
"id": "mp-1235184",
"created_at": "2022-09-04T14:41:10.947009Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.120866 4.120244 -0.000187\n-4.120979 -4.120357 0.000070\n-2.060309 2.059852 8.846498\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.408871 0.001982 0.186238 Sr\n0.904872 0.498038 0.186244 Sr\n0.095127 0.498045 0.813757 Sr\n0.591129 0.001985 0.813761 Sr\n0.000000 0.750013 0.499999 Li\n0.500004 0.500571 0.999993 Mn\n0.000000 0.999446 0.999998 Mn\n0.500003 0.250000 0.499998 Cu\n0.500004 0.750009 0.499996 Cu\n0.999999 0.250003 0.499996 Cu\n0.176128 0.001256 0.650794 S\n0.673127 0.498679 0.650784 S\n0.326861 0.498677 0.349240 S\n0.823869 0.001248 0.349221 S\n0.248779 0.250013 0.002423 O\n0.750079 0.750011 0.999843 O\n0.751222 0.250012 0.997570 O\n0.249924 0.750011 0.000147 O\n",
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"updated_at": "2021-11-28T01:35:08.131000Z",
"spacegroup": 21
},
{
"id": "mp-1235142",
"created_at": "2022-09-04T14:47:23.840807Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.089313 4.379273 -0.000500\n-4.088616 -4.378625 0.000104\n-2.044273 2.188985 8.445207\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.396361 0.999033 0.195219 Sr\n0.908211 0.500880 0.195145 Sr\n0.052228 0.545583 0.803473 Sr\n0.644088 0.955081 0.803652 Sr\n0.355962 0.249750 0.786603 Li\n0.488056 0.495390 0.022919 Mn\n0.988486 0.004525 0.023309 Mn\n0.507539 0.249976 0.485141 Cu\n0.504893 0.749917 0.490192 Cu\n0.004495 0.250027 0.490721 Cu\n0.184987 0.006581 0.644582 S\n0.669282 0.493385 0.645078 S\n0.333981 0.490997 0.349191 S\n0.816606 0.008821 0.349186 S\n0.249525 0.249551 0.000566 O\n0.750315 0.750434 0.999381 O\n0.751298 0.250371 0.997006 O\n0.247852 0.749698 0.004349 O\n",
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]
}