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{
"id": "mp-690644",
"created_at": "2022-09-04T14:46:23.159724Z",
"structure_string": "Tl1 In1 S2\n1.0\n2.912521 3.946020 0.000000\n-2.912521 3.946020 0.000000\n0.000000 3.189595 5.816181\nTl In S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 In\n0.583688 0.583688 0.817183 S\n0.416312 0.416312 0.182817 S\n",
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{
"id": "mp-1229043",
"created_at": "2022-09-04T14:46:23.197202Z",
"structure_string": "Ba8 Zn4 Cu2 Ge40\n1.0\n7.683661 -7.684174 0.000000\n7.683661 7.684174 0.000000\n0.000000 0.000000 10.872383\nBa Zn Cu Ge\n8 4 2 40\ndirect\n0.499490 0.999447 0.250000 Ba\n0.000553 0.500510 0.750000 Ba\n0.251766 0.998304 0.750000 Ba\n0.001696 0.748234 0.250000 Ba\n0.498351 0.501649 0.500000 Ba\n0.748288 0.998316 0.750000 Ba\n0.001684 0.251712 0.250000 Ba\n0.498351 0.501649 0.000000 Ba\n0.999830 0.000170 0.500000 Zn\n0.749774 0.499805 0.250000 Zn\n0.500195 0.250226 0.750000 Zn\n0.999830 0.000170 0.000000 Zn\n0.250046 0.499872 0.250000 Cu\n0.500128 0.749954 0.750000 Cu\n0.316985 0.816622 0.433792 Ge\n0.683716 0.183658 0.066252 Ge\n0.683716 0.183658 0.433748 Ge\n0.316985 0.816622 0.066208 Ge\n0.316828 0.183949 0.066447 Ge\n0.683526 0.816864 0.434010 Ge\n0.683526 0.816864 0.065990 Ge\n0.316828 0.183949 0.433553 Ge\n0.183378 0.683015 0.933792 Ge\n0.816342 0.316284 0.566252 Ge\n0.816342 0.316284 0.933748 Ge\n0.183378 0.683015 0.566208 Ge\n0.816051 0.683172 0.566447 Ge\n0.183136 0.316474 0.934010 Ge\n0.183136 0.316474 0.565990 Ge\n0.816051 0.683172 0.933553 Ge\n0.500016 0.878384 0.566273 Ge\n0.189274 0.000025 0.368459 Ge\n0.378247 0.683813 0.250000 Ge\n0.500007 0.116883 0.939701 Ge\n0.810802 0.000005 0.131946 Ge\n0.616632 0.310167 0.250000 Ge\n0.500007 0.116883 0.560299 Ge\n0.810802 0.000005 0.368054 Ge\n0.500016 0.878384 0.933727 Ge\n0.189274 0.000025 0.131541 Ge\n0.378625 0.316285 0.250000 Ge\n0.617082 0.689833 0.250000 Ge\n0.121616 0.499984 0.066273 Ge\n0.999975 0.810726 0.868459 Ge\n0.316187 0.621753 0.750000 Ge\n0.883117 0.499993 0.439701 Ge\n0.999995 0.189198 0.631946 Ge\n0.689833 0.383368 0.750000 Ge\n0.883117 0.499993 0.060299 Ge\n0.999995 0.189198 0.868054 Ge\n0.121616 0.499984 0.433727 Ge\n0.999975 0.810726 0.631541 Ge\n0.683715 0.621375 0.750000 Ge\n0.310167 0.382918 0.750000 Ge\n",
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"volume": 1283.8672618560383,
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"formula_full": "Ba8 Zn4 Cu2 Ge40",
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"updated_at": "2021-11-28T01:37:34.284000Z",
"spacegroup": 40
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{
"id": "mp-23395",
"created_at": "2022-09-04T14:46:23.205605Z",
"structure_string": "Hg8 Cl4 O4\n1.0\n3.053156 6.154769 0.000000\n-3.053156 6.154769 0.000000\n0.000000 2.624701 9.392266\nHg Cl O\n8 4 4\ndirect\n0.244092 0.856689 0.603763 Hg\n0.143311 0.755908 0.896237 Hg\n0.755908 0.143311 0.396237 Hg\n0.856689 0.244092 0.103763 Hg\n0.594331 0.405669 0.750000 Hg\n0.405669 0.594331 0.250000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.109176 0.511085 0.140560 Cl\n0.488915 0.890824 0.359440 Cl\n0.890824 0.488915 0.859440 Cl\n0.511085 0.109176 0.640560 Cl\n0.095603 0.745033 0.439283 O\n0.254967 0.904397 0.060717 O\n0.904397 0.254967 0.560717 O\n0.745033 0.095603 0.939283 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cl-Hg-O",
"density": 8.517136248707686,
"density_atomic": 0.04532719564886762,
"volume": 352.98896768169504,
"volume_molar": 13.285932813164115,
"formula_full": "Hg8 Cl4 O4",
"formula_reduced": "Hg2ClO",
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"energy": -41.29804753,
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"updated_at": "2021-11-28T01:37:36.355000Z",
"spacegroup": 15
},
{
"id": "mp-7928",
"created_at": "2022-09-04T14:46:23.215793Z",
"structure_string": "K2 Pt1 S2\n1.0\n-1.828407 3.575924 4.786175\n1.828407 -3.575924 4.786175\n1.828407 3.575924 -4.786175\nK Pt S\n2 1 2\ndirect\n0.694315 0.194315 0.500000 K\n0.305685 0.805685 0.500000 K\n0.000000 0.000000 0.000000 Pt\n0.785207 0.500000 0.285207 S\n0.214793 0.500000 0.714793 S\n",
"nsites": 5,
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"elements": [
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"density": 4.476082669317864,
"density_atomic": 0.03994480300462403,
"volume": 125.17272896354496,
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"formula_full": "K2 Pt1 S2",
"formula_reduced": "K2PtS2",
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"updated_at": "2021-11-28T01:37:35.491000Z",
"spacegroup": 71
},
{
"id": "mp-1042262",
"created_at": "2022-09-04T14:46:23.405656Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n5.163791 0.000000 0.000000\n-0.320498 6.204756 0.000000\n-0.033089 -0.032547 11.178447\nCa Mn O\n4 8 16\ndirect\n0.132387 0.767885 0.750822 Ca\n0.867613 0.232115 0.249178 Ca\n0.493711 0.717411 0.249208 Ca\n0.506289 0.282589 0.750792 Ca\n0.496773 0.246676 0.485997 Mn\n0.492900 0.246732 0.013651 Mn\n0.503227 0.753324 0.514003 Mn\n0.507100 0.753268 0.986349 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.169162 0.224365 0.400943 O\n0.168414 0.285069 0.097116 O\n0.830838 0.775635 0.599057 O\n0.831586 0.714931 0.902884 O\n0.799880 0.278155 0.589479 O\n0.797399 0.224044 0.912838 O\n0.200120 0.721845 0.410521 O\n0.202601 0.775956 0.087162 O\n0.315349 0.526220 0.609267 O\n0.308579 0.036981 0.898098 O\n0.679932 0.969637 0.397782 O\n0.679074 0.469264 0.108027 O\n0.684651 0.473780 0.390733 O\n0.691421 0.963019 0.101902 O\n0.320068 0.030363 0.602218 O\n0.320926 0.530736 0.891973 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.9678018367020567,
"density_atomic": 0.0781777550981937,
"volume": 358.1581482460212,
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"formula_full": "Ca4 Mn8 O16",
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"energy": -227.76782075,
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{
"id": "mp-33239",
"created_at": "2022-09-04T14:46:23.574865Z",
"structure_string": "Pu16 S24\n1.0\n-4.149880 4.149880 12.558102\n4.149880 -4.149880 12.558102\n4.149880 4.149880 -12.558102\nPu S\n16 24\ndirect\n0.084751 0.584751 0.500000 Pu\n0.875000 0.245180 0.870180 Pu\n0.345684 0.455862 0.379692 Pu\n0.665249 0.665249 0.000000 Pu\n0.375000 0.004820 0.129820 Pu\n0.076171 0.965992 0.620308 Pu\n0.544138 0.923829 0.889821 Pu\n0.995180 0.125000 0.370180 Pu\n0.334751 0.334751 0.000000 Pu\n0.754820 0.625000 0.629820 Pu\n0.034008 0.654316 0.110179 Pu\n0.415249 0.915249 0.500000 Pu\n0.205862 0.595684 0.879692 Pu\n0.673829 0.794138 0.389821 Pu\n0.404316 0.284008 0.610179 Pu\n0.715992 0.326171 0.120308 Pu\n0.028101 0.924114 0.744829 S\n0.740396 0.491466 0.097953 S\n0.009604 0.607557 0.251069 S\n0.393513 0.642443 0.902047 S\n0.356487 0.758534 0.748931 S\n0.179284 0.283272 0.255171 S\n0.721899 0.966728 0.396013 S\n0.570716 0.325886 0.603987 S\n0.687888 0.596558 0.752594 S\n0.403442 0.156036 0.091331 S\n0.674114 0.278101 0.244829 S\n0.064705 0.312112 0.908669 S\n0.033272 0.429284 0.755171 S\n0.392443 0.643513 0.402047 S\n0.843964 0.935295 0.247406 S\n0.241466 0.990396 0.597953 S\n0.357557 0.259604 0.751069 S\n0.075886 0.820716 0.103987 S\n0.716728 0.971899 0.896013 S\n0.346558 0.937888 0.252594 S\n0.685295 0.093964 0.747406 S\n0.062112 0.314705 0.408669 S\n0.508534 0.606487 0.248931 S\n0.906036 0.653442 0.591331 S\n",
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"density": 8.971020422143269,
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"volume": 865.0776160249785,
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"formula_full": "Pu16 S24",
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"spacegroup": 122
},
{
"id": "mp-1223046",
"created_at": "2022-09-04T14:46:23.606342Z",
"structure_string": "La1 Mn1 Fe1 Ge2\n1.0\n-2.055293 2.055293 5.351137\n2.055293 -2.055293 5.351137\n2.055293 2.055293 -5.351137\nLa Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Fe\n0.630063 0.630063 0.000000 Ge\n0.369937 0.369937 0.000000 Ge\n",
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"elements": [
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"formula_full": "La1 Mn1 Fe1 Ge2",
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"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:37:32.800000Z",
"spacegroup": 119
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{
"id": "mp-1194601",
"created_at": "2022-09-04T14:46:23.176905Z",
"structure_string": "Cs8 Cd4 Ge12 S32\n1.0\n7.569616 0.000000 0.000000\n0.000000 12.974011 0.000000\n0.000000 0.000000 17.330726\nCs Cd Ge S\n8 4 12 32\ndirect\n0.747634 0.367203 0.554597 Cs\n0.752366 0.632797 0.054597 Cs\n0.247634 0.132797 0.445403 Cs\n0.252366 0.867203 0.945403 Cs\n0.230716 0.194709 0.848210 Cs\n0.269284 0.805291 0.348210 Cs\n0.730716 0.305291 0.151790 Cs\n0.769284 0.694709 0.651790 Cs\n0.527570 0.501432 0.848226 Cd\n0.972430 0.498568 0.348226 Cd\n0.027570 0.998568 0.151774 Cd\n0.472430 0.001432 0.651774 Cd\n0.469307 0.470656 0.346133 Ge\n0.030693 0.529344 0.846133 Ge\n0.969307 0.029344 0.653867 Ge\n0.530693 0.970656 0.153867 Ge\n0.261279 0.446317 0.017505 Ge\n0.238721 0.553683 0.517505 Ge\n0.761279 0.053683 0.982495 Ge\n0.738721 0.946317 0.482495 Ge\n0.268501 0.452858 0.677132 Ge\n0.231499 0.547142 0.177132 Ge\n0.768501 0.047142 0.322868 Ge\n0.731499 0.952858 0.822868 Ge\n0.501051 0.383956 0.729762 S\n0.998949 0.616044 0.229762 S\n0.001051 0.116044 0.270238 S\n0.498949 0.883956 0.770238 S\n0.987854 0.923547 0.760428 S\n0.512146 0.076453 0.260428 S\n0.487854 0.576453 0.239572 S\n0.012146 0.423547 0.739572 S\n0.734452 0.126963 0.656047 S\n0.765548 0.873037 0.156047 S\n0.234452 0.373037 0.343953 S\n0.265548 0.626963 0.843953 S\n0.209748 0.125305 0.650155 S\n0.290252 0.874695 0.150155 S\n0.709748 0.374695 0.349845 S\n0.790252 0.625305 0.849845 S\n0.006668 0.113387 0.030809 S\n0.493332 0.886613 0.530809 S\n0.506668 0.386613 0.969191 S\n0.993332 0.613387 0.469191 S\n0.984229 0.914849 0.552242 S\n0.515771 0.085151 0.052242 S\n0.484229 0.585151 0.447758 S\n0.015771 0.414849 0.947758 S\n0.231915 0.384907 0.556595 S\n0.268085 0.615093 0.056595 S\n0.731915 0.115093 0.443405 S\n0.768085 0.884907 0.943405 S\n0.213615 0.379029 0.136744 S\n0.286385 0.620971 0.636744 S\n0.713615 0.120971 0.863256 S\n0.786385 0.879029 0.363256 S\n",
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"formula_full": "Cs8 Cd4 Ge12 S32",
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{
"id": "mp-862930",
"created_at": "2022-09-04T14:46:23.178463Z",
"structure_string": "Li2 Pm1 In1\n1.0\n0.000000 3.491008 3.491008\n3.491008 0.000000 3.491008\n3.491008 3.491008 0.000000\nLi Pm In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 In\n",
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{
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"structure_string": "Sr1 In1 Au5\n1.0\n-3.683144 3.683144 2.778087\n3.683144 -3.683144 2.778087\n3.683144 3.683144 -2.778087\nSr In Au\n1 1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 In\n0.306205 0.693795 0.000000 Au\n0.693795 0.306205 0.000000 Au\n0.693795 0.693795 0.387589 Au\n0.306205 0.306205 0.612411 Au\n0.250000 0.750000 0.500000 Au\n",
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