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{
"id": "mp-1191278",
"created_at": "2022-09-04T14:48:09.732874Z",
"structure_string": "Tb2 In4 Ni18\n1.0\n8.207926 0.000000 0.000000\n0.000000 8.207926 0.000000\n0.000000 0.000000 4.790924\nTb In Ni\n2 4 18\ndirect\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.124919 0.624919 0.000000 In\n0.875081 0.375081 0.000000 In\n0.375081 0.124919 0.000000 In\n0.624919 0.875081 0.000000 In\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.563702 0.705891 0.500000 Ni\n0.436298 0.294109 0.500000 Ni\n0.936298 0.205891 0.500000 Ni\n0.063702 0.794109 0.500000 Ni\n0.705891 0.436298 0.500000 Ni\n0.294109 0.563702 0.500000 Ni\n0.205891 0.063702 0.500000 Ni\n0.794109 0.936298 0.500000 Ni\n0.323595 0.823595 0.752086 Ni\n0.676405 0.176405 0.752086 Ni\n0.176405 0.323595 0.752086 Ni\n0.823595 0.676405 0.752086 Ni\n0.676405 0.176405 0.247914 Ni\n0.323595 0.823595 0.247914 Ni\n0.823595 0.676405 0.247914 Ni\n0.176405 0.323595 0.247914 Ni\n",
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{
"id": "mp-559558",
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"structure_string": "Cu12 P32 S24 Cl12\n1.0\n6.354919 0.000000 0.000000\n0.000000 11.609330 0.000000\n0.000000 0.000000 26.560462\nCu P S Cl\n12 32 24 12\ndirect\n0.690755 0.857182 0.250000 Cu\n0.271234 0.355084 0.502085 Cu\n0.309245 0.142818 0.750000 Cu\n0.771234 0.144916 0.502085 Cu\n0.228766 0.855084 0.497915 Cu\n0.728766 0.644916 0.497915 Cu\n0.271234 0.355084 0.997915 Cu\n0.809245 0.357182 0.750000 Cu\n0.728766 0.644916 0.002085 Cu\n0.771234 0.144916 0.997915 Cu\n0.190755 0.642818 0.250000 Cu\n0.228766 0.855084 0.002085 Cu\n0.140921 0.451237 0.570162 P\n0.409843 0.052309 0.820783 P\n0.337105 0.130138 0.394128 P\n0.837105 0.369862 0.105872 P\n0.639812 0.068189 0.430741 P\n0.859079 0.548763 0.429838 P\n0.860188 0.568189 0.569259 P\n0.860188 0.568189 0.930741 P\n0.640921 0.048763 0.570162 P\n0.859079 0.548763 0.070162 P\n0.139812 0.431811 0.430741 P\n0.662895 0.869862 0.894128 P\n0.337105 0.130138 0.105872 P\n0.140921 0.451237 0.929838 P\n0.359079 0.951237 0.070162 P\n0.662895 0.869862 0.605872 P\n0.090157 0.552309 0.320783 P\n0.090157 0.552309 0.179217 P\n0.909843 0.447691 0.820783 P\n0.409843 0.052309 0.679217 P\n0.360188 0.931811 0.930741 P\n0.640921 0.048763 0.929838 P\n0.162895 0.630138 0.605872 P\n0.360188 0.931811 0.569259 P\n0.909843 0.447691 0.679217 P\n0.590157 0.947691 0.320783 P\n0.162895 0.630138 0.894128 P\n0.837105 0.369862 0.394128 P\n0.639812 0.068189 0.069259 P\n0.359079 0.951237 0.429838 P\n0.590157 0.947691 0.179217 P\n0.139812 0.431811 0.069259 P\n0.674312 0.510138 0.629396 S\n0.174312 0.989862 0.870604 S\n0.608768 0.905230 0.682239 S\n0.916548 0.659980 0.369591 S\n0.608768 0.905230 0.817761 S\n0.391232 0.094770 0.317761 S\n0.325688 0.489862 0.129396 S\n0.416548 0.840020 0.130409 S\n0.108768 0.594770 0.817761 S\n0.674312 0.510138 0.870604 S\n0.583452 0.159980 0.869591 S\n0.583452 0.159980 0.630409 S\n0.174312 0.989862 0.629396 S\n0.825688 0.010138 0.129396 S\n0.416548 0.840020 0.369591 S\n0.083452 0.340020 0.630409 S\n0.825688 0.010138 0.370604 S\n0.325688 0.489862 0.370604 S\n0.108768 0.594770 0.682239 S\n0.891232 0.405230 0.317761 S\n0.391232 0.094770 0.182239 S\n0.916548 0.659980 0.130409 S\n0.891232 0.405230 0.182239 S\n0.083452 0.340020 0.869591 S\n0.631022 0.331569 0.991928 Cl\n0.131022 0.168431 0.508072 Cl\n0.448468 0.328795 0.750000 Cl\n0.368978 0.668431 0.008072 Cl\n0.868978 0.831569 0.491928 Cl\n0.051532 0.828795 0.250000 Cl\n0.868978 0.831569 0.008072 Cl\n0.551532 0.671205 0.250000 Cl\n0.368978 0.668431 0.491928 Cl\n0.131022 0.168431 0.991928 Cl\n0.631022 0.331569 0.508072 Cl\n0.948468 0.171205 0.750000 Cl\n",
"nsites": 80,
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"elements": [
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],
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"volume_molar": 14.750736877161884,
"formula_full": "Cu12 P32 S24 Cl12",
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"energy": -387.62180174,
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"spacegroup": 62
},
{
"id": "mp-1211963",
"created_at": "2022-09-04T14:48:09.747694Z",
"structure_string": "La16 Sb28 Pt34\n1.0\n-6.381860 6.381860 10.854683\n6.381860 -6.381860 10.854683\n6.381860 6.381860 -10.854683\nLa Sb Pt\n16 28 34\ndirect\n0.929386 0.429386 0.998827 La\n0.430558 0.930559 0.001173 La\n0.429386 0.430559 0.500000 La\n0.930559 0.929386 0.500000 La\n0.176089 0.176089 0.000000 La\n0.676089 0.676089 0.000000 La\n0.171299 0.671299 0.500000 La\n0.671299 0.171299 0.500000 La\n0.673392 0.439664 0.263699 La\n0.175965 0.409694 0.736301 La\n0.439664 0.175965 0.766271 La\n0.675965 0.939664 0.766271 La\n0.409694 0.673392 0.233729 La\n0.173392 0.909694 0.233729 La\n0.909694 0.675965 0.736301 La\n0.939664 0.173392 0.263699 La\n0.244942 0.491792 0.261466 Sb\n0.230326 0.983476 0.738534 Sb\n0.491792 0.230326 0.246851 Sb\n0.730326 0.991792 0.246851 Sb\n0.983476 0.244942 0.753149 Sb\n0.744942 0.483476 0.753149 Sb\n0.483476 0.730326 0.738534 Sb\n0.991792 0.744942 0.261466 Sb\n0.178985 0.200174 0.273935 Sb\n0.926239 0.905050 0.726065 Sb\n0.200174 0.926239 0.021189 Sb\n0.426239 0.700174 0.021189 Sb\n0.905050 0.178985 0.978811 Sb\n0.678985 0.405050 0.978811 Sb\n0.405050 0.426239 0.726065 Sb\n0.700174 0.678985 0.273935 Sb\n0.375684 0.375684 0.000000 Sb\n0.875684 0.875684 0.000000 Sb\n0.134941 0.634941 0.693655 Sb\n0.941286 0.441286 0.306345 Sb\n0.634941 0.941286 0.500000 Sb\n0.441286 0.134941 0.500000 Sb\n0.400897 0.900897 0.500000 Sb\n0.900897 0.400897 0.500000 Sb\n0.079535 0.579535 0.947525 Sb\n0.632010 0.132010 0.052475 Sb\n0.579535 0.632010 0.500000 Sb\n0.132010 0.079535 0.500000 Sb\n0.371332 0.138168 0.272113 Pt\n0.866055 0.099219 0.727887 Pt\n0.138168 0.866055 0.766836 Pt\n0.366055 0.638168 0.766836 Pt\n0.099219 0.371332 0.233164 Pt\n0.871332 0.599219 0.233164 Pt\n0.599219 0.366055 0.727887 Pt\n0.638168 0.871332 0.272113 Pt\n0.886136 0.386136 0.670540 Pt\n0.715596 0.215596 0.329460 Pt\n0.386136 0.715596 0.500000 Pt\n0.215596 0.886136 0.500000 Pt\n0.661886 0.161886 0.741099 Pt\n0.420787 0.920787 0.258901 Pt\n0.161886 0.420787 0.500000 Pt\n0.920787 0.661886 0.500000 Pt\n0.211497 0.711497 0.969652 Pt\n0.741846 0.241846 0.030348 Pt\n0.711497 0.741846 0.500000 Pt\n0.241846 0.211497 0.500000 Pt\n0.425735 0.413956 0.238226 Pt\n0.175730 0.187509 0.761774 Pt\n0.413956 0.175730 0.988221 Pt\n0.675730 0.913956 0.988221 Pt\n0.187509 0.425735 0.011779 Pt\n0.925735 0.687509 0.011779 Pt\n0.687509 0.675730 0.761774 Pt\n0.913956 0.925735 0.238226 Pt\n0.445539 0.945539 0.781192 Pt\n0.164348 0.664348 0.218808 Pt\n0.945539 0.164348 0.500000 Pt\n0.664348 0.445539 0.500000 Pt\n0.000576 0.000576 0.000000 Pt\n0.500576 0.500576 0.000000 Pt\n",
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"elements": [
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"Pt"
],
"chemical_system": "La-Pt-Sb",
"density": 11.51679502109645,
"density_atomic": 0.04410856419110101,
"volume": 1768.36406785004,
"volume_molar": 13.652996578870683,
"formula_full": "La16 Sb28 Pt34",
"formula_reduced": "La8Sb14Pt17",
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"energy": -471.72183976,
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"spacegroup": 108
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{
"id": "mp-1218563",
"created_at": "2022-09-04T14:48:09.756720Z",
"structure_string": "Sr4 I1 Br1 N2\n1.0\n-1.998129 -3.460861 0.000000\n3.996258 0.000000 0.000000\n1.998129 -1.153620 15.214532\nSr I Br N\n4 1 1 2\ndirect\n0.615395 0.230789 0.153816 Sr\n0.109676 0.219352 0.670972 Sr\n0.890324 0.780648 0.329028 Sr\n0.384605 0.769211 0.846184 Sr\n0.500000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 Br\n0.252936 0.505872 0.241192 N\n0.747064 0.494128 0.758808 N\n",
"nsites": 8,
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"elements": [
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"formula_full": "Sr4 I1 Br1 N2",
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{
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"structure_string": "Mg1 Sc2 Ir1\n1.0\n-5.452479 5.921200 8.334032\n5.452479 -5.921200 8.334032\n5.452479 5.921200 -8.334032\nMg Sc Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.290354 0.290354 Sc\n0.000000 0.709646 0.709646 Sc\n0.000000 0.500000 0.500000 Ir\n",
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"formula_full": "Mg1 Sc2 Ir1",
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{
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"structure_string": "Lu4 Cu4 S8\n1.0\n3.932003 0.000000 0.000000\n0.000000 6.196226 0.000000\n0.000000 0.000000 13.182080\nLu Cu S\n4 4 8\ndirect\n0.282064 0.753806 0.634209 Lu\n0.782064 0.746194 0.365791 Lu\n0.717936 0.253806 0.865791 Lu\n0.217936 0.246194 0.134209 Lu\n0.706495 0.348237 0.556363 Cu\n0.206495 0.151763 0.443637 Cu\n0.293505 0.848237 0.943637 Cu\n0.793505 0.651763 0.056363 Cu\n0.778252 0.519029 0.707258 S\n0.278252 0.980971 0.292742 S\n0.221748 0.019029 0.792742 S\n0.721748 0.480971 0.207258 S\n0.784014 0.984338 0.539966 S\n0.284014 0.515662 0.460034 S\n0.215986 0.484338 0.960034 S\n0.715986 0.015662 0.039966 S\n",
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"formula_full": "Lu4 Cu4 S8",
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"formula_anonymous": "ABC2",
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{
"id": "mp-1113297",
"created_at": "2022-09-04T14:48:09.765480Z",
"structure_string": "Rb2 Eu1 Cu1 Cl6\n1.0\n0.000000 5.251019 5.251019\n5.251019 0.000000 5.251019\n5.251019 5.251019 0.000000\nRb Eu Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cu\n0.738103 0.261897 0.261897 Cl\n0.261897 0.261897 0.738103 Cl\n0.261897 0.738103 0.738103 Cl\n0.261897 0.738103 0.261897 Cl\n0.738103 0.261897 0.738103 Cl\n0.738103 0.738103 0.261897 Cl\n",
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"formula_full": "Rb2 Eu1 Cu1 Cl6",
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{
"id": "mp-1204732",
"created_at": "2022-09-04T14:48:09.769738Z",
"structure_string": "Ge6 B2 H8 N2 O16\n1.0\n6.932345 0.036984 -1.648683\n-2.383571 6.994963 -1.659455\n0.080464 -0.059344 7.845957\nGe B H N O\n6 2 8 2 16\ndirect\n0.227308 0.216421 0.302575 Ge\n0.772692 0.783579 0.697425 Ge\n0.748832 0.154827 0.232973 Ge\n0.251168 0.845173 0.767027 Ge\n0.654137 0.333763 0.605851 Ge\n0.345863 0.666237 0.394149 Ge\n0.651477 0.105271 0.855957 B\n0.348523 0.894729 0.144043 B\n0.044530 0.277042 0.811423 H\n0.955470 0.722958 0.188577 H\n0.240327 0.484003 0.905152 H\n0.759673 0.515997 0.094848 H\n0.279347 0.268050 0.902992 H\n0.720653 0.731950 0.097008 H\n0.231575 0.323543 0.710206 H\n0.768425 0.676457 0.289794 H\n0.199047 0.339326 0.834262 N\n0.800953 0.660674 0.165738 N\n0.746339 0.192787 0.730198 O\n0.253661 0.807213 0.269802 O\n0.291543 0.068422 0.135236 O\n0.708457 0.931577 0.864764 O\n0.569973 0.937879 0.208033 O\n0.430027 0.062121 0.791967 O\n0.384519 0.276832 0.532444 O\n0.615481 0.723168 0.467556 O\n0.752207 0.570029 0.760507 O\n0.247793 0.429971 0.239493 O\n0.733446 0.245912 0.044415 O\n0.266554 0.754088 0.955585 O\n0.749294 0.344358 0.417519 O\n0.250706 0.655642 0.582481 O\n0.981636 0.110085 0.311090 O\n0.018364 0.889915 0.688910 O\n",
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"formula_full": "Ge6 B2 H8 N2 O16",
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}