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{
"id": "mp-1245048",
"created_at": "2022-09-04T14:48:28.889527Z",
"structure_string": "Sb50 N50\n1.0\n16.121820 0.119342 0.276700\n0.121320 15.302148 -0.126182\n0.285642 -0.109667 16.337260\nSb N\n50 50\ndirect\n0.997261 0.854983 0.602163 Sb\n0.598361 0.353970 0.516192 Sb\n0.566968 0.154242 0.401827 Sb\n0.304007 0.363416 0.279478 Sb\n0.949128 0.003601 0.494240 Sb\n0.210570 0.842574 0.599109 Sb\n0.379862 0.742251 0.515866 Sb\n0.561373 0.236586 0.684384 Sb\n0.236489 0.263095 0.149164 Sb\n0.867748 0.441629 0.303911 Sb\n0.491214 0.284364 0.992061 Sb\n0.037461 0.382744 0.298979 Sb\n0.576080 0.474765 0.060714 Sb\n0.817700 0.700745 0.711868 Sb\n0.503505 0.618046 0.749248 Sb\n0.857033 0.781327 0.520404 Sb\n0.536694 0.532137 0.270575 Sb\n0.166203 0.570013 0.501061 Sb\n0.220316 0.657894 0.652138 Sb\n0.390579 0.537374 0.636936 Sb\n0.592608 0.673090 0.601242 Sb\n0.207129 0.554551 0.308792 Sb\n0.189927 0.217749 0.430390 Sb\n0.258199 0.732250 0.267603 Sb\n0.770298 0.212703 0.427809 Sb\n0.774217 0.039713 0.524676 Sb\n0.682814 0.465952 0.697745 Sb\n0.660710 0.792261 0.724322 Sb\n0.714840 0.156002 0.258094 Sb\n0.092929 0.083925 0.277910 Sb\n0.799099 0.889236 0.662676 Sb\n0.475943 0.375124 0.369156 Sb\n0.825981 0.930207 0.394300 Sb\n0.210114 0.080693 0.153683 Sb\n0.595683 0.301995 0.206175 Sb\n0.654866 0.591945 0.885503 Sb\n0.496802 0.553359 0.484104 Sb\n0.152338 0.753895 0.430739 Sb\n0.984935 0.525422 0.525439 Sb\n0.423444 0.211494 0.523291 Sb\n0.441500 0.531208 0.937907 Sb\n0.392726 0.596186 0.109735 Sb\n0.403699 0.189790 0.121789 Sb\n0.495031 0.365968 0.793248 Sb\n0.995308 0.560519 0.350665 Sb\n0.835435 0.402482 0.478846 Sb\n0.375771 0.610755 0.323435 Sb\n0.752544 0.590855 0.515840 Sb\n0.331801 0.372087 0.486898 Sb\n0.016657 0.277723 0.443176 Sb\n0.987462 0.672336 0.147141 N\n0.798216 0.731692 0.235129 N\n0.496645 0.533151 0.149857 N\n0.257042 0.327964 0.392696 N\n0.618744 0.833403 0.456323 N\n0.095116 0.584710 0.970101 N\n0.864237 0.959108 0.886939 N\n0.446804 0.913210 0.189699 N\n0.942111 0.676571 0.097418 N\n0.180341 0.254242 0.738852 N\n0.265852 0.774076 0.898226 N\n0.519749 0.723459 0.136523 N\n0.207541 0.375865 0.963324 N\n0.776554 0.668322 0.259998 N\n0.106990 0.196654 0.341255 N\n0.263053 0.837720 0.866226 N\n0.598923 0.885192 0.501993 N\n0.963744 0.243059 0.703658 N\n0.829358 0.664211 0.589787 N\n0.001082 0.149107 0.002236 N\n0.645716 0.238600 0.461846 N\n0.783216 0.358357 0.858147 N\n0.753834 0.419346 0.891380 N\n0.831619 0.910249 0.925728 N\n0.957983 0.391800 0.515164 N\n0.619181 0.029822 0.796339 N\n0.347839 0.668430 0.621559 N\n0.590056 0.192599 0.280642 N\n0.433766 0.959962 0.139962 N\n0.944350 0.178437 0.727506 N\n0.450925 0.722595 0.107623 N\n0.658697 0.552676 0.600146 N\n0.539391 0.854582 0.983772 N\n0.253496 0.429483 0.962580 N\n0.082495 0.536657 0.019300 N\n0.584800 0.726542 0.164407 N\n0.105572 0.834137 0.532112 N\n0.263569 0.788870 0.488948 N\n0.499962 0.863850 0.929878 N\n0.618514 0.051565 0.861720 N\n0.476126 0.418976 0.001871 N\n0.504489 0.294809 0.583712 N\n0.396967 0.629424 0.445482 N\n0.559579 0.570586 0.970090 N\n0.603633 0.535138 0.781668 N\n0.512438 0.270632 0.117433 N\n0.035264 0.146953 0.941841 N\n0.605664 0.358176 0.726680 N\n0.234280 0.287518 0.765575 N\n0.723943 0.481359 0.930684 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Sb",
"N"
],
"chemical_system": "N-Sb",
"density": 2.797998170703823,
"density_atomic": 0.024821902331019184,
"volume": 4028.700083757602,
"volume_molar": 24.261398984212065,
"formula_full": "Sb50 N50",
"formula_reduced": "SbN",
"formula_anonymous": "AB",
"energy": -602.5849747599999,
"energy_per_atom": -6.025849747599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.53497476,
"band_gap": 0.1717,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.690000Z",
"spacegroup": 1
},
{
"id": "mp-13109",
"created_at": "2022-09-04T14:48:31.676527Z",
"structure_string": "Sr2 Hf2 O6\n1.0\n-2.913550 2.918285 4.093266\n2.913550 -2.918285 4.093266\n2.913550 2.918285 -4.093266\nSr Hf O\n2 2 6\ndirect\n0.741162 0.250000 0.491162 Sr\n0.258838 0.750000 0.508838 Sr\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.290538 0.290538 0.500000 O\n0.709462 0.209462 0.000000 O\n0.709462 0.709462 0.500000 O\n0.290538 0.790538 0.000000 O\n0.175148 0.250000 0.925148 O\n0.824852 0.750000 0.074852 O\n",
"nsites": 10,
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"elements": [
"Sr",
"Hf",
"O"
],
"chemical_system": "Hf-O-Sr",
"density": 7.493388153819448,
"density_atomic": 0.07183231486349594,
"volume": 139.2131106870655,
"volume_molar": 8.383609481949687,
"formula_full": "Sr2 Hf2 O6",
"formula_reduced": "SrHfO3",
"formula_anonymous": "ABC3",
"energy": -91.08384599,
"energy_per_atom": -9.108384599,
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"updated_at": "2021-11-28T01:40:00.468000Z",
"spacegroup": 74
},
{
"id": "mp-625948",
"created_at": "2022-09-04T14:48:31.665875Z",
"structure_string": "H28 N4 O24\n1.0\n14.570650 0.000000 0.000000\n0.000000 3.809668 0.000000\n0.000000 0.271175 10.167235\nH N O\n28 4 24\ndirect\n0.379090 0.317312 0.287262 H\n0.318773 0.045022 0.211458 H\n0.718624 0.570080 0.316870 H\n0.659207 0.796944 0.213339 H\n0.218624 0.429920 0.683130 H\n0.159207 0.203056 0.786661 H\n0.879090 0.682688 0.712738 H\n0.818773 0.954978 0.788542 H\n0.105077 0.175596 0.249452 H\n0.027502 0.159562 0.354988 H\n0.998904 0.569674 0.212034 H\n0.996063 0.884210 0.100342 H\n0.906605 0.559261 0.086941 H\n0.496063 0.115790 0.899658 H\n0.406605 0.440739 0.913059 H\n0.605077 0.824404 0.750548 H\n0.498904 0.430326 0.787966 H\n0.527502 0.840438 0.645012 H\n0.178430 0.769783 0.489457 H\n0.100550 0.664465 0.599036 H\n0.136509 0.066273 0.603196 H\n0.804605 0.292660 0.034883 H\n0.859870 0.545082 0.922036 H\n0.304605 0.707340 0.965117 H\n0.359870 0.454918 0.077964 H\n0.678430 0.230217 0.510543 H\n0.600550 0.335535 0.400964 H\n0.636509 0.933727 0.396804 H\n0.151716 0.986515 0.015493 N\n0.827186 0.428303 0.495329 N\n0.327186 0.571697 0.504671 N\n0.651716 0.013485 0.984507 N\n0.177319 0.905451 0.131086 O\n0.817836 0.395450 0.372372 O\n0.317836 0.604550 0.627628 O\n0.677319 0.094549 0.868914 O\n0.207295 0.947657 0.918736 O\n0.757798 0.368809 0.572889 O\n0.257798 0.631191 0.427111 O\n0.707295 0.052343 0.081264 O\n0.072609 0.105481 0.991853 O\n0.901611 0.518273 0.544511 O\n0.401611 0.481727 0.455489 O\n0.572609 0.894519 0.008147 O\n0.370234 0.206979 0.201308 O\n0.656184 0.674821 0.301493 O\n0.156184 0.325179 0.698507 O\n0.870234 0.793021 0.798692 O\n0.064575 0.323882 0.302425 O\n0.956796 0.731720 0.158277 O\n0.456796 0.268280 0.841723 O\n0.564575 0.676118 0.697575 O\n0.117379 0.862454 0.538110 O\n0.864250 0.400109 0.008262 O\n0.364250 0.599891 0.991738 O\n0.617379 0.137546 0.461890 O\n",
"nsites": 56,
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"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.3776655337731716,
"density_atomic": 0.09922454340361203,
"volume": 564.3764947570568,
"volume_molar": 6.069204809039997,
"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
"formula_anonymous": "AB6C7",
"energy": -309.65065814,
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"band_gap": 3.4969,
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"updated_at": "2021-11-28T01:40:01.098000Z",
"spacegroup": 4
},
{
"id": "mp-1199396",
"created_at": "2022-09-04T14:48:28.821808Z",
"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,
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"elements": [
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"H",
"C",
"S",
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"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.6234291994726844,
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