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{
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{
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{
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{
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"structure_string": "Cu8 H96 C24 S24 N48 Cl8\n1.0\n13.840143 0.000000 0.000000\n0.000000 13.840143 0.000000\n0.000000 -0.000000 13.984672\nCu H C S N Cl\n8 96 24 24 48 8\ndirect\n0.471384 0.152564 0.338697 Cu\n0.528616 0.847436 0.838697 Cu\n0.652564 0.028616 0.588697 Cu\n0.347436 0.971384 0.088697 Cu\n0.847436 0.528616 0.161303 Cu\n0.152564 0.471384 0.661303 Cu\n0.028616 0.652564 0.411303 Cu\n0.971384 0.347436 0.911303 Cu\n0.519747 0.456435 0.375872 H\n0.480253 0.543565 0.875872 H\n0.956435 0.980253 0.625872 H\n0.043565 0.019747 0.125872 H\n0.543565 0.480253 0.124128 H\n0.456435 0.519747 0.624128 H\n0.980253 0.956435 0.374128 H\n0.019747 0.043565 0.874128 H\n0.539116 0.335287 0.340423 H\n0.460884 0.664713 0.840423 H\n0.835287 0.960884 0.590423 H\n0.164713 0.039116 0.090423 H\n0.664713 0.460884 0.159577 H\n0.335287 0.539116 0.659577 H\n0.960884 0.835287 0.409577 H\n0.039116 0.164713 0.909577 H\n0.494619 0.827333 0.404615 H\n0.505381 0.172667 0.904615 H\n0.327333 0.005381 0.654615 H\n0.672667 0.994619 0.154615 H\n0.172667 0.505381 0.095385 H\n0.827333 0.494619 0.595385 H\n0.005381 0.327333 0.345385 H\n0.994619 0.672667 0.845385 H\n0.501413 0.954705 0.406823 H\n0.498587 0.045295 0.906823 H\n0.454705 0.998587 0.656823 H\n0.545295 0.001413 0.156823 H\n0.045295 0.498587 0.093177 H\n0.954705 0.501413 0.593177 H\n0.998587 0.454705 0.343177 H\n0.001413 0.545295 0.843177 H\n0.638730 0.269860 0.020114 H\n0.361270 0.730140 0.520114 H\n0.769860 0.861270 0.270114 H\n0.230140 0.138730 0.770114 H\n0.730140 0.361270 0.479886 H\n0.269860 0.638730 0.979886 H\n0.861270 0.769860 0.729886 H\n0.138730 0.230140 0.229886 H\n0.718748 0.211269 0.098998 H\n0.281252 0.788731 0.598998 H\n0.711269 0.781252 0.348998 H\n0.288731 0.218748 0.848998 H\n0.788731 0.281252 0.401002 H\n0.211269 0.718748 0.901002 H\n0.781252 0.711269 0.651002 H\n0.218748 0.288731 0.151002 H\n0.412639 0.748968 0.292511 H\n0.587361 0.251032 0.792511 H\n0.248968 0.087361 0.542511 H\n0.751032 0.912639 0.042511 H\n0.251032 0.587361 0.207489 H\n0.748968 0.412639 0.707489 H\n0.087361 0.248968 0.457489 H\n0.912639 0.751032 0.957489 H\n0.349952 0.813312 0.201042 H\n0.650048 0.186688 0.701042 H\n0.313312 0.150048 0.451042 H\n0.686688 0.849952 0.951042 H\n0.186688 0.650048 0.298958 H\n0.813312 0.349952 0.798958 H\n0.150048 0.313312 0.548958 H\n0.849952 0.686688 0.048958 H\n0.485135 0.299923 0.064066 H\n0.514865 0.700077 0.564066 H\n0.799923 0.014865 0.314066 H\n0.200077 0.985135 0.814066 H\n0.700077 0.514865 0.435934 H\n0.299923 0.485135 0.935934 H\n0.014865 0.799923 0.685934 H\n0.985135 0.200077 0.185934 H\n0.443446 0.268326 0.180428 H\n0.556554 0.731674 0.680428 H\n0.768326 0.056554 0.430428 H\n0.231674 0.943446 0.930428 H\n0.731674 0.556554 0.319572 H\n0.268326 0.443446 0.819572 H\n0.056554 0.768326 0.569572 H\n0.943446 0.231674 0.069572 H\n0.369035 0.515151 0.396807 H\n0.630965 0.484849 0.896807 H\n0.015151 0.130965 0.646807 H\n0.984849 0.869035 0.146807 H\n0.484849 0.630965 0.103193 H\n0.515151 0.369035 0.603193 H\n0.130965 0.015151 0.353193 H\n0.869035 0.984849 0.853193 H\n0.268352 0.438215 0.386099 H\n0.731648 0.561785 0.886099 H\n0.938215 0.231648 0.636099 H\n0.061784 0.768352 0.136099 H\n0.561785 0.731648 0.113901 H\n0.438215 0.268352 0.613901 H\n0.231648 0.938215 0.363901 H\n0.768352 0.061784 0.863901 H\n0.583839 0.234116 0.152252 C\n0.416161 0.765884 0.652252 C\n0.734116 0.916161 0.402252 C\n0.265884 0.083839 0.902252 C\n0.765884 0.416161 0.347748 C\n0.234116 0.583839 0.847748 C\n0.916161 0.734116 0.597748 C\n0.083839 0.265884 0.097748 C\n0.425745 0.895969 0.294993 C\n0.574255 0.104031 0.794993 C\n0.395969 0.074255 0.544993 C\n0.604031 0.925745 0.044993 C\n0.104031 0.574255 0.205007 C\n0.895969 0.425745 0.705007 C\n0.074255 0.395969 0.455007 C\n0.925745 0.604031 0.955007 C\n0.398011 0.374273 0.358726 C\n0.601989 0.625727 0.858726 C\n0.874273 0.101989 0.608726 C\n0.125727 0.898011 0.108726 C\n0.625727 0.601989 0.141274 C\n0.374273 0.398011 0.641274 C\n0.101989 0.874273 0.391274 C\n0.898011 0.125727 0.891274 C\n0.395826 0.006002 0.243110 S\n0.604174 0.993998 0.743110 S\n0.506002 0.104174 0.493110 S\n0.493998 0.895826 0.993110 S\n0.993998 0.604174 0.256890 S\n0.006002 0.395826 0.756890 S\n0.104174 0.506002 0.506890 S\n0.895826 0.493998 0.006890 S\n0.348135 0.264378 0.326249 S\n0.651865 0.735622 0.826249 S\n0.764378 0.151865 0.576249 S\n0.235622 0.848135 0.076249 S\n0.735622 0.651865 0.173751 S\n0.264378 0.348135 0.673751 S\n0.151865 0.764378 0.423751 S\n0.848135 0.235622 0.923751 S\n0.610863 0.183497 0.261475 S\n0.389137 0.816503 0.761475 S\n0.683497 0.889137 0.511475 S\n0.316503 0.110863 0.011475 S\n0.816503 0.389137 0.238525 S\n0.183497 0.610863 0.738525 S\n0.889137 0.683497 0.488525 S\n0.110863 0.316503 0.988525 S\n0.493244 0.389878 0.358921 N\n0.506756 0.610122 0.858921 N\n0.889878 0.006756 0.608921 N\n0.110122 0.993244 0.108921 N\n0.610122 0.506756 0.141079 N\n0.389878 0.493244 0.641079 N\n0.006756 0.889878 0.391079 N\n0.993244 0.110122 0.891079 N\n0.477630 0.892748 0.375037 N\n0.522370 0.107252 0.875037 N\n0.392748 0.022370 0.625037 N\n0.607252 0.977630 0.125037 N\n0.107252 0.522370 0.124963 N\n0.892748 0.477630 0.624963 N\n0.022370 0.392748 0.374963 N\n0.977630 0.607252 0.874963 N\n0.652056 0.237399 0.084583 N\n0.347944 0.762601 0.584583 N\n0.737399 0.847944 0.334583 N\n0.262601 0.152056 0.834583 N\n0.762601 0.347944 0.415417 N\n0.237399 0.652056 0.915417 N\n0.847944 0.737399 0.665417 N\n0.152056 0.262601 0.165417 N\n0.398102 0.812186 0.256178 N\n0.601898 0.187814 0.756178 N\n0.312186 0.101898 0.506178 N\n0.687814 0.898102 0.006178 N\n0.187814 0.601898 0.243822 N\n0.812186 0.398102 0.743822 N\n0.101898 0.312186 0.493822 N\n0.898102 0.687814 0.993822 N\n0.497537 0.272054 0.130801 N\n0.502463 0.727946 0.630801 N\n0.772054 0.002463 0.380801 N\n0.227946 0.997537 0.880801 N\n0.727946 0.502463 0.369199 N\n0.272054 0.497537 0.869199 N\n0.002463 0.772054 0.619199 N\n0.997537 0.227946 0.119199 N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.6234291994726844,
"density_atomic": 0.07764793231659214,
"volume": 2678.7577440172695,
"volume_molar": 7.755700094428868,
"formula_full": "Cu8 H96 C24 S24 N48 Cl8",
"formula_reduced": "CuH12C3S3N6Cl",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1185.52114635,
"energy_per_atom": -5.699620895913461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.20914635,
"band_gap": 2.7636000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.216000Z",
"spacegroup": 96
},
{
"id": "mp-1110721",
"created_at": "2022-09-04T14:48:28.816707Z",
"structure_string": "Rb2 Nd1 Cu1 Br6\n1.0\n0.000000 5.577750 5.577750\n5.577750 0.000000 5.577750\n5.577750 5.577750 0.000000\nRb Nd Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.758630 0.241370 0.241370 Br\n0.241370 0.241370 0.758630 Br\n0.241370 0.758630 0.758630 Br\n0.241370 0.758630 0.241370 Br\n0.758630 0.241370 0.758630 Br\n0.758630 0.758630 0.241370 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-Nd-Rb",
"density": 4.10585832190831,
"density_atomic": 0.02881329128426629,
"volume": 347.06205206971873,
"volume_molar": 20.900565300182954,
"formula_full": "Rb2 Nd1 Cu1 Br6",
"formula_reduced": "Rb2NdCuBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.69573776,
"energy_per_atom": -3.869573776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.49173776,
"band_gap": 2.2883000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.886000Z",
"spacegroup": 225
},
{
"id": "mp-866473",
"created_at": "2022-09-04T14:48:28.805007Z",
"structure_string": "Ca8 Sn2 S12\n1.0\n3.760289 6.692718 0.000000\n-3.760289 6.692718 0.000000\n0.000000 5.182091 12.470298\nCa Sn S\n8 2 12\ndirect\n0.692993 0.916400 0.861948 Ca\n0.916400 0.692993 0.361948 Ca\n0.229073 0.487827 0.043341 Ca\n0.487827 0.229073 0.543341 Ca\n0.051274 0.268163 0.855898 Ca\n0.268163 0.051274 0.355898 Ca\n0.352037 0.713977 0.704905 Ca\n0.713977 0.352037 0.204905 Ca\n0.319777 0.876751 0.109226 Sn\n0.876751 0.319777 0.609226 Sn\n0.598746 0.083033 0.364228 S\n0.083033 0.598746 0.864228 S\n0.548608 0.586580 0.017065 S\n0.586580 0.548608 0.517065 S\n0.511295 0.070962 0.052822 S\n0.070962 0.511295 0.552822 S\n0.044422 0.983491 0.566807 S\n0.983491 0.044422 0.066807 S\n0.005359 0.415279 0.243610 S\n0.415279 0.005359 0.743610 S\n0.712973 0.308780 0.795949 S\n0.308780 0.712973 0.295949 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 2.4943026528111067,
"density_atomic": 0.035050329321924194,
"volume": 627.6688529211298,
"volume_molar": 17.181409922539913,
"formula_full": "Ca8 Sn2 S12",
"formula_reduced": "Ca4SnS6",
"formula_anonymous": "AB4C6",
"energy": -113.18950361,
"energy_per_atom": -5.1449774368181815,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.15350361,
"band_gap": 2.2252,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.189000Z",
"spacegroup": 9
}
]
}