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{
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"results": [
{
"id": "mp-1223590",
"created_at": "2022-09-04T14:41:02.748060Z",
"structure_string": "K1 Mg1 Mn2 Al1 Ge3 O10 F2\n1.0\n2.740366 4.811248 -0.502866\n2.738288 -4.808884 -0.491316\n0.014449 0.012710 -10.701754\nK Mg Mn Al Ge O F\n1 1 2 1 3 10 2\ndirect\n0.493631 0.489632 0.024963 K\n0.331234 0.672439 0.494090 Mg\n0.997470 0.995232 0.489783 Mn\n0.678373 0.340670 0.489804 Mn\n0.095606 0.757422 0.223919 Al\n0.757215 0.089303 0.219228 Ge\n0.913996 0.243865 0.773417 Ge\n0.245798 0.907419 0.773069 Ge\n0.019182 0.016418 0.166253 O\n0.992666 0.989135 0.839491 O\n0.872118 0.443829 0.166857 O\n0.447786 0.875314 0.159461 O\n0.115750 0.551719 0.842662 O\n0.556338 0.117171 0.838524 O\n0.048694 0.703632 0.393456 O\n0.688752 0.024133 0.391142 O\n0.975028 0.306166 0.607208 O\n0.298969 0.957498 0.606700 O\n0.365529 0.386999 0.400800 F\n0.605862 0.632006 0.599176 F\n",
"nsites": 20,
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"elements": [
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"Mg",
"Mn",
"Al",
"Ge",
"O",
"F"
],
"chemical_system": "Al-F-Ge-K-Mg-Mn-O",
"density": 3.6289255109261878,
"density_atomic": 0.07093444570905111,
"volume": 281.95046567408417,
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"formula_full": "K1 Mg1 Mn2 Al1 Ge3 O10 F2",
"formula_reduced": "KMgMn2AlGe3(O5F)2",
"formula_anonymous": "ABCD2E2F3G10",
"energy": -143.51831953,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:09.324000Z",
"spacegroup": 1
},
{
"id": "mp-1205229",
"created_at": "2022-09-04T14:41:06.131473Z",
"structure_string": "Ni1 H24 C4 S4 N8 Cl2 O8\n1.0\n8.311709 -0.090363 1.997346\n3.391461 7.855871 2.457630\n-0.069004 -0.097355 9.063899\nNi H C S N Cl O\n1 24 4 4 8 2 8\ndirect\n0.000000 0.000000 0.000000 Ni\n0.603825 0.605737 0.387357 H\n0.396175 0.394263 0.612643 H\n0.734497 0.382369 0.408758 H\n0.265503 0.617631 0.591242 H\n0.827613 0.535118 0.300300 H\n0.172387 0.464882 0.699700 H\n0.827971 0.374206 0.974564 H\n0.172029 0.625794 0.025436 H\n0.671269 0.194950 0.129274 H\n0.328731 0.805050 0.870726 H\n0.818280 0.131071 0.247253 H\n0.181720 0.868929 0.752747 H\n0.647190 0.762814 0.590630 H\n0.352810 0.237186 0.409370 H\n0.772070 0.685856 0.748473 H\n0.227930 0.314144 0.251527 H\n0.868111 0.751300 0.554453 H\n0.131889 0.248700 0.445547 H\n0.850170 0.087585 0.709929 H\n0.149830 0.912415 0.290071 H\n0.678051 0.021762 0.960013 H\n0.321949 0.978238 0.039987 H\n0.825828 0.828050 0.962845 H\n0.174172 0.171950 0.037155 H\n0.710701 0.506167 0.332838 C\n0.289299 0.493833 0.667162 C\n0.749278 0.772672 0.637306 C\n0.250722 0.227328 0.362694 C\n0.640774 0.506786 0.163039 S\n0.359226 0.493214 0.836961 S\n0.668112 0.981523 0.669704 S\n0.331888 0.018477 0.330296 S\n0.807880 0.343276 0.093535 N\n0.192120 0.656724 0.906465 N\n0.795323 0.182162 0.135031 N\n0.204677 0.817838 0.864969 N\n0.826324 0.978689 0.754423 N\n0.173676 0.021311 0.245577 N\n0.804456 0.952625 0.918708 N\n0.195544 0.047375 0.081292 N\n0.009896 0.775944 0.221455 Cl\n0.990104 0.224056 0.778544 Cl\n0.484146 0.471953 0.207187 O\n0.515854 0.528047 0.792813 O\n0.642187 0.655657 0.049399 O\n0.357813 0.344343 0.950601 O\n0.508441 0.011076 0.776112 O\n0.491559 0.988924 0.223888 O\n0.669892 0.097446 0.522806 O\n0.330108 0.902554 0.477194 O\n",
"nsites": 51,
"nelements": 7,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O-S",
"density": 1.5857300903095446,
"density_atomic": 0.08542158907694715,
"volume": 597.0387644516841,
"volume_molar": 7.049904860204952,
"formula_full": "Ni1 H24 C4 S4 N8 Cl2 O8",
"formula_reduced": "NiH24C4S4N8(ClO4)2",
"formula_anonymous": "AB2C4D4E8F8G24",
"energy": -280.07063448,
"energy_per_atom": -5.491581068235295,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.91763448,
"band_gap": 4.1546,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000895,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.390000Z",
"spacegroup": 2
},
{
"id": "mp-1197717",
"created_at": "2022-09-04T14:41:11.946301Z",
"structure_string": "Pr2 H16 C4 S4 I6 N8 O18\n1.0\n0.000000 8.085241 0.000000\n-8.160095 4.042620 -5.806044\n-9.139150 4.042620 7.177652\nPr H C S I N O\n2 16 4 4 6 8 18\ndirect\n0.615247 0.250000 0.750000 Pr\n0.384753 0.750000 0.250000 Pr\n0.135820 0.735271 0.758195 H\n0.629286 0.764729 0.741805 H\n0.864180 0.264729 0.241805 H\n0.370714 0.235271 0.258195 H\n0.046501 0.905670 0.771641 H\n0.723812 0.594330 0.728359 H\n0.953499 0.094330 0.228359 H\n0.276188 0.405670 0.271641 H\n0.941736 0.574793 0.904877 H\n0.421407 0.925207 0.595123 H\n0.058264 0.425207 0.095123 H\n0.578593 0.074793 0.404877 H\n0.768473 0.641382 0.019986 H\n0.429840 0.858618 0.480014 H\n0.231527 0.358618 0.980014 H\n0.570160 0.141382 0.519986 H\n0.920450 0.771122 0.900012 C\n0.591583 0.728878 0.599988 C\n0.079550 0.228878 0.099988 C\n0.408417 0.271122 0.400012 C\n0.775455 0.906533 0.981372 S\n0.663359 0.593467 0.518628 S\n0.224545 0.093467 0.018628 S\n0.336641 0.406533 0.481372 S\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.612487 0.970584 0.238680 I\n0.821751 0.529416 0.261320 I\n0.387513 0.029416 0.761320 I\n0.178249 0.470584 0.738680 I\n0.053131 0.802349 0.807954 N\n0.663434 0.697651 0.692046 N\n0.946869 0.197651 0.192046 N\n0.336566 0.302349 0.307954 N\n0.876849 0.654265 0.944478 N\n0.475593 0.845735 0.555522 N\n0.123151 0.345735 0.055522 N\n0.524407 0.154265 0.444478 N\n0.281184 0.250000 0.750000 O\n0.718816 0.750000 0.250000 O\n0.932485 0.131021 0.600997 O\n0.664503 0.368979 0.899003 O\n0.067515 0.868979 0.399003 O\n0.335497 0.631021 0.100997 O\n0.785531 0.035651 0.874540 O\n0.695722 0.464349 0.625460 O\n0.214469 0.964349 0.125460 O\n0.304278 0.535651 0.374540 O\n0.514132 0.365198 0.517195 O\n0.396525 0.134802 0.982805 O\n0.485868 0.634802 0.482805 O\n0.603475 0.865198 0.017195 O\n0.620403 0.063177 0.668427 O\n0.352007 0.436823 0.831573 O\n0.379597 0.936823 0.331573 O\n0.647993 0.563177 0.168427 O\n",
"nsites": 58,
"nelements": 7,
"elements": [
"Pr",
"H",
"C",
"S",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-O-Pr-S",
"density": 3.009348932432343,
"density_atomic": 0.06426046596613917,
"volume": 902.5767107036229,
"volume_molar": 9.371455169922442,
"formula_full": "Pr2 H16 C4 S4 I6 N8 O18",
"formula_reduced": "PrH8C2S2I3N4O9",
"formula_anonymous": "AB2C2D3E4F8G9",
"energy": -325.34608391,
"energy_per_atom": -5.6094152398275865,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -310.09208391,
"band_gap": 0.4975,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9924438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.223000Z",
"spacegroup": 15
},
{
"id": "mp-1199709",
"created_at": "2022-09-04T14:41:24.022021Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n5.793099 8.670868 0.000000\n-5.793099 8.670868 0.000000\n0.000000 2.948901 6.783574\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.743391 0.256609 0.000000 Ca\n0.256609 0.743391 0.000000 Ca\n0.285525 0.285525 0.947239 Mn\n0.714475 0.714475 0.052761 Mn\n0.764660 0.498197 0.502752 Al\n0.498197 0.764660 0.502752 Al\n0.235340 0.501803 0.497248 Al\n0.501803 0.235340 0.497248 Al\n0.989386 0.247444 0.231474 Al\n0.247444 0.989386 0.231474 Al\n0.010614 0.752556 0.768526 Al\n0.752556 0.010614 0.768526 Al\n0.050384 0.050384 0.664847 Si\n0.949616 0.949616 0.335153 Si\n0.465910 0.465910 0.766648 P\n0.534090 0.534090 0.233352 P\n0.955660 0.462849 0.804596 P\n0.462849 0.955660 0.804596 P\n0.044340 0.537151 0.195404 P\n0.537151 0.044340 0.195404 P\n0.814188 0.814188 0.359345 H\n0.185812 0.185812 0.640655 H\n0.679309 0.679309 0.689662 H\n0.320691 0.320691 0.310338 H\n0.839629 0.254475 0.547295 H\n0.254475 0.839629 0.547295 H\n0.160371 0.745525 0.452705 H\n0.745525 0.160371 0.452705 H\n0.135702 0.135702 0.945303 H\n0.864298 0.864298 0.054697 H\n0.406692 0.406692 0.645053 O\n0.593308 0.593308 0.354947 O\n0.403510 0.403510 0.982497 O\n0.596490 0.596490 0.017503 O\n0.112533 0.877629 0.752499 O\n0.877629 0.112533 0.752499 O\n0.887467 0.122371 0.247501 O\n0.122371 0.887467 0.247501 O\n0.121987 0.416849 0.737314 O\n0.416849 0.121987 0.737314 O\n0.878013 0.583151 0.262686 O\n0.583151 0.878013 0.262686 O\n0.900157 0.623196 0.812940 O\n0.623196 0.900157 0.812940 O\n0.099843 0.376804 0.187060 O\n0.376804 0.099843 0.187060 O\n0.887306 0.437766 0.670647 O\n0.437766 0.887306 0.670647 O\n0.112694 0.562234 0.329353 O\n0.562234 0.112694 0.329353 O\n0.094936 0.094936 0.421229 O\n0.905064 0.905064 0.578771 O\n0.631349 0.412961 0.717894 O\n0.412961 0.631349 0.717894 O\n0.368651 0.587039 0.282106 O\n0.587039 0.368651 0.282106 O\n0.909448 0.368542 0.011602 O\n0.368542 0.909448 0.011602 O\n0.090552 0.631458 0.988398 O\n0.631458 0.090552 0.988398 O\n0.128081 0.128081 0.741966 O\n0.871919 0.871919 0.258034 O\n0.677741 0.677741 0.559887 O\n0.322259 0.322259 0.440113 O\n0.847338 0.329708 0.422956 O\n0.329708 0.847338 0.422956 O\n0.152662 0.670292 0.577044 O\n0.670292 0.152662 0.577044 O\n0.151885 0.151885 0.062095 O\n0.848115 0.848115 0.937905 O\n",
"nsites": 70,
"nelements": 7,
"elements": [
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"Mn",
"Al",
"Si",
"P",
"H",
"O"
],
"chemical_system": "Al-Ca-H-Mn-O-P-Si",
"density": 3.1626133533136094,
"density_atomic": 0.10271549234905974,
"volume": 681.4940803877749,
"volume_molar": 5.862933256002766,
"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
"formula_reduced": "CaMnAl4SiP3(HO4)5",
"formula_anonymous": "ABCD3E4F5G20",
"energy": -519.27427904,
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"updated_at": "2021-11-28T01:35:19.703000Z",
"spacegroup": 12
},
{
"id": "mp-24682",
"created_at": "2022-09-04T14:41:51.674933Z",
"structure_string": "Cs1 Cr1 H18 Br2 N6 Cl2 O8\n1.0\n9.647034 -3.777399 0.000000\n9.647034 3.777399 0.000000\n8.167953 0.000000 6.373268\nCs Cr H Br N Cl O\n1 1 18 2 6 2 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cr\n0.738639 0.063374 0.343660 H\n0.936626 0.656340 0.261361 H\n0.656340 0.261361 0.936626 H\n0.261361 0.936626 0.656340 H\n0.063374 0.343660 0.738639 H\n0.343660 0.738639 0.063374 H\n0.070016 0.675805 0.023146 H\n0.857129 0.809801 0.418375 H\n0.418375 0.857129 0.809801 H\n0.809801 0.418375 0.857129 H\n0.142871 0.190199 0.581625 H\n0.675805 0.023146 0.070016 H\n0.190199 0.581625 0.142871 H\n0.976854 0.929984 0.324195 H\n0.324195 0.976854 0.929984 H\n0.929984 0.324195 0.976854 H\n0.023146 0.070016 0.675805 H\n0.581625 0.142871 0.190199 H\n0.369348 0.369348 0.369348 Br\n0.630652 0.630652 0.630652 Br\n0.056657 0.695357 0.116917 N\n0.883083 0.943343 0.304643 N\n0.695357 0.116917 0.056657 N\n0.116917 0.056657 0.695357 N\n0.943343 0.304643 0.883083 N\n0.304643 0.883083 0.943343 N\n0.811606 0.811606 0.811606 Cl\n0.188394 0.188394 0.188394 Cl\n0.337646 0.997471 0.282083 O\n0.282083 0.337646 0.997471 O\n0.662354 0.002529 0.717917 O\n0.863722 0.863722 0.863722 O\n0.136278 0.136278 0.136278 O\n0.717917 0.662354 0.002529 O\n0.002529 0.717917 0.662354 O\n0.997471 0.282083 0.337646 O\n",
"nsites": 38,
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"elements": [
"Cs",
"Cr",
"H",
"Br",
"N",
"Cl",
"O"
],
"chemical_system": "Br-Cl-Cr-Cs-H-N-O",
"density": 2.308682282117088,
"density_atomic": 0.08180969048269594,
"volume": 464.4926508802476,
"volume_molar": 7.3611582252273395,
"formula_full": "Cs1 Cr1 H18 Br2 N6 Cl2 O8",
"formula_reduced": "CsCrH18Br2N6(ClO4)2",
"formula_anonymous": "ABC2D2E6F8G18",
"energy": -195.59344439,
"energy_per_atom": -5.147195905,
"energy_above_hull": null,
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"energy_uncorrected": -184.86444439,
"band_gap": 3.1739,
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"updated_at": "2021-11-28T01:35:28.872000Z",
"spacegroup": 148
},
{
"id": "mp-1195729",
"created_at": "2022-09-04T14:41:54.547958Z",
"structure_string": "Mn4 B8 P12 H40 N8 Cl4 O52\n1.0\n8.608984 0.000000 0.000000\n0.000000 9.163564 0.000000\n0.000000 8.483742 16.733791\nMn B P H N Cl O\n4 8 12 40 8 4 52\ndirect\n0.824304 0.527615 0.372180 Mn\n0.675696 0.527615 0.872180 Mn\n0.175696 0.472385 0.627820 Mn\n0.324304 0.472385 0.127820 Mn\n0.039276 0.838712 0.327338 B\n0.460724 0.838712 0.827338 B\n0.960724 0.161288 0.672662 B\n0.539276 0.161288 0.172662 B\n0.675223 0.944414 0.437732 B\n0.824777 0.944414 0.937732 B\n0.324777 0.055586 0.562268 B\n0.175223 0.055586 0.062268 B\n0.924502 0.720219 0.480742 P\n0.575498 0.720219 0.980742 P\n0.075498 0.279781 0.519258 P\n0.424502 0.279781 0.019258 P\n0.542256 0.224483 0.439071 P\n0.957744 0.224483 0.939071 P\n0.457744 0.775517 0.560929 P\n0.042256 0.775517 0.060929 P\n0.730920 0.937151 0.291779 P\n0.769080 0.937151 0.791779 P\n0.269080 0.062849 0.708221 P\n0.230920 0.062849 0.208221 P\n0.087025 0.681583 0.277386 H\n0.412975 0.681583 0.777386 H\n0.912975 0.318417 0.722614 H\n0.587025 0.318417 0.222614 H\n0.396338 0.341593 0.329623 H\n0.103662 0.341593 0.829623 H\n0.603662 0.658407 0.670377 H\n0.896338 0.658407 0.170377 H\n0.003747 0.922293 0.626345 H\n0.496253 0.922293 0.126345 H\n0.996253 0.077707 0.373655 H\n0.503747 0.077707 0.873655 H\n0.816377 0.894467 0.613106 H\n0.683623 0.894467 0.113106 H\n0.183623 0.105533 0.386894 H\n0.316377 0.105533 0.886894 H\n0.948356 0.754865 0.616662 H\n0.551644 0.754865 0.116662 H\n0.051644 0.245135 0.383338 H\n0.448356 0.245135 0.883338 H\n0.900921 0.778904 0.701312 H\n0.599079 0.778904 0.201312 H\n0.099079 0.221096 0.298688 H\n0.400921 0.221096 0.798688 H\n0.428270 0.713958 0.424483 H\n0.071730 0.713958 0.924483 H\n0.571730 0.286042 0.575517 H\n0.928270 0.286042 0.075517 H\n0.474276 0.565245 0.398639 H\n0.025724 0.565245 0.898639 H\n0.525724 0.434755 0.601361 H\n0.974276 0.434755 0.101361 H\n0.302800 0.556641 0.446032 H\n0.197200 0.556641 0.946032 H\n0.697200 0.443359 0.553968 H\n0.802800 0.443359 0.053968 H\n0.331730 0.701585 0.350117 H\n0.168270 0.701585 0.850117 H\n0.668270 0.298415 0.649883 H\n0.831730 0.298415 0.149883 H\n0.917528 0.836347 0.639884 N\n0.582472 0.836347 0.139884 N\n0.082472 0.163653 0.360116 N\n0.417528 0.163653 0.860116 N\n0.383868 0.634168 0.404649 N\n0.116132 0.634168 0.904649 N\n0.616132 0.365832 0.595351 N\n0.883868 0.365832 0.095351 N\n0.810870 0.453870 0.255104 Cl\n0.689130 0.453870 0.755104 Cl\n0.189130 0.546130 0.744896 Cl\n0.310870 0.546130 0.244896 Cl\n0.687379 0.078080 0.207724 O\n0.812621 0.078080 0.707724 O\n0.312621 0.921920 0.792276 O\n0.187379 0.921920 0.292276 O\n0.054730 0.788260 0.414291 O\n0.445270 0.788260 0.914291 O\n0.945270 0.211740 0.585709 O\n0.554730 0.211740 0.085709 O\n0.827825 0.877151 0.469588 O\n0.672175 0.877151 0.969588 O\n0.172175 0.122849 0.530412 O\n0.327825 0.122849 0.030412 O\n0.455260 0.170080 0.520667 O\n0.044740 0.170080 0.020667 O\n0.544740 0.829920 0.479333 O\n0.955260 0.829920 0.979333 O\n0.666060 0.093370 0.449875 O\n0.833940 0.093370 0.949875 O\n0.333940 0.906630 0.550125 O\n0.166060 0.906630 0.050125 O\n0.655023 0.988666 0.352609 O\n0.844977 0.988666 0.852609 O\n0.344977 0.011334 0.647391 O\n0.155023 0.011334 0.147391 O\n0.910633 0.960256 0.293805 O\n0.589367 0.960256 0.793805 O\n0.089367 0.039744 0.706195 O\n0.410633 0.039744 0.206195 O\n0.819001 0.598494 0.469551 O\n0.680999 0.598494 0.969551 O\n0.180999 0.401506 0.530449 O\n0.319001 0.401506 0.030449 O\n0.003926 0.659037 0.561751 O\n0.496074 0.659037 0.061751 O\n0.996074 0.340963 0.438249 O\n0.503926 0.340963 0.938249 O\n0.614444 0.388141 0.419232 O\n0.885556 0.388141 0.919232 O\n0.385556 0.611859 0.580768 O\n0.114444 0.611859 0.080768 O\n0.683408 0.769253 0.302989 O\n0.816592 0.769253 0.802989 O\n0.316592 0.230747 0.697011 O\n0.183408 0.230747 0.197011 O\n0.015580 0.696149 0.314105 O\n0.484420 0.696149 0.814105 O\n0.984420 0.303851 0.685895 O\n0.515580 0.303851 0.185895 O\n0.421279 0.229061 0.374845 O\n0.078721 0.229061 0.874845 O\n0.578721 0.770939 0.625155 O\n0.921279 0.770939 0.125155 O\n",
"nsites": 128,
"nelements": 7,
"elements": [
"Mn",
"B",
"P",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "B-Cl-H-Mn-N-O-P",
"density": 2.2693087448022924,
"density_atomic": 0.09696149680162448,
"volume": 1320.1116342281496,
"volume_molar": 6.210857875184024,
"formula_full": "Mn4 B8 P12 H40 N8 Cl4 O52",
"formula_reduced": "MnB2P3H10N2ClO13",
"formula_anonymous": "ABC2D2E3F10G13",
"energy": -862.82426312,
"energy_per_atom": -6.740814555625,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -815.08426312,
"band_gap": 4.4006,
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"is_magnetic": true,
"total_magnetization": 20.1062917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.552000Z",
"spacegroup": 14
},
{
"id": "mp-1202468",
"created_at": "2022-09-04T14:42:23.678909Z",
"structure_string": "U4 P8 H144 C48 Br8 N24 O16\n1.0\n10.825770 0.000000 0.000000\n0.000000 10.825770 0.000000\n0.000000 -0.000000 24.987677\nU P H C Br N O\n4 8 144 48 8 24 16\ndirect\n0.523846 0.476154 0.750000 U\n0.476154 0.523846 0.250000 U\n0.976154 0.976154 0.500000 U\n0.023846 0.023846 -0.000000 U\n0.282883 0.215739 0.762747 P\n0.717117 0.784261 0.262747 P\n0.715739 0.217117 0.512747 P\n0.284261 0.782883 0.012747 P\n0.784261 0.717117 0.737253 P\n0.215739 0.282883 0.237253 P\n0.217117 0.715739 0.487253 P\n0.782883 0.284261 0.987253 P\n0.239074 0.359679 0.675175 H\n0.760926 0.640321 0.175175 H\n0.859679 0.260926 0.425175 H\n0.140321 0.739074 0.925175 H\n0.640321 0.760926 0.824825 H\n0.359679 0.239074 0.324825 H\n0.260926 0.859679 0.574825 H\n0.739074 0.140321 0.074825 H\n0.091107 0.287519 0.667641 H\n0.908893 0.712481 0.167641 H\n0.787519 0.408893 0.417641 H\n0.212481 0.591107 0.917641 H\n0.712481 0.908893 0.832359 H\n0.287519 0.091107 0.332359 H\n0.408893 0.787519 0.582359 H\n0.591107 0.212481 0.082359 H\n0.215521 0.244827 0.624779 H\n0.784479 0.755173 0.124779 H\n0.744827 0.284479 0.374779 H\n0.255173 0.715521 0.874779 H\n0.755173 0.784479 0.875221 H\n0.244827 0.215521 0.375221 H\n0.284479 0.744827 0.625221 H\n0.715521 0.255173 0.125221 H\n0.222819 0.983319 0.716733 H\n0.777181 0.016681 0.216733 H\n0.483319 0.277181 0.466733 H\n0.516681 0.722819 0.966733 H\n0.016681 0.777181 0.783267 H\n0.983319 0.222819 0.283267 H\n0.277181 0.483319 0.533267 H\n0.722819 0.516681 0.033267 H\n0.236957 0.029246 0.648299 H\n0.763043 0.970754 0.148299 H\n0.529246 0.263043 0.398299 H\n0.470754 0.736957 0.898299 H\n0.970754 0.763043 0.851701 H\n0.029246 0.236957 0.351701 H\n0.263043 0.529246 0.601701 H\n0.736957 0.470754 0.101701 H\n0.093056 0.045433 0.681403 H\n0.906944 0.954567 0.181403 H\n0.545433 0.406944 0.431403 H\n0.454567 0.593056 0.931403 H\n0.954567 0.906944 0.818597 H\n0.045433 0.093056 0.318597 H\n0.406944 0.545433 0.568597 H\n0.593056 0.454567 0.068597 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C\n0.227241 0.691977 0.915871 C\n0.727241 0.808023 0.834129 C\n0.272759 0.191977 0.334129 C\n0.308023 0.772759 0.584129 C\n0.691977 0.227241 0.084129 C\n0.194010 0.051809 0.687019 C\n0.805990 0.948191 0.187019 C\n0.551809 0.305990 0.437019 C\n0.448191 0.694010 0.937019 C\n0.948191 0.805990 0.812981 C\n0.051809 0.194010 0.312981 C\n0.305990 0.551809 0.562981 C\n0.694010 0.448191 0.062981 C\n0.189841 0.346329 0.846188 C\n0.810159 0.653671 0.346188 C\n0.846329 0.310159 0.596188 C\n0.153671 0.689841 0.096188 C\n0.653671 0.810159 0.653812 C\n0.346329 0.189841 0.153812 C\n0.310159 0.846329 0.403812 C\n0.689841 0.153671 0.903812 C\n0.045991 0.207032 0.800294 C\n0.954009 0.792968 0.300294 C\n0.707032 0.454009 0.550294 C\n0.292968 0.545991 0.050294 C\n0.792968 0.954009 0.699706 C\n0.207032 0.045991 0.199706 C\n0.454009 0.707032 0.449706 C\n0.545991 0.292968 0.949706 C\n0.457091 0.039678 0.763926 C\n0.542909 0.960322 0.263926 C\n0.539678 0.042909 0.513926 C\n0.460322 0.957091 0.013926 C\n0.960322 0.542909 0.736074 C\n0.039678 0.457091 0.236074 C\n0.042909 0.539678 0.486074 C\n0.957091 0.460322 0.986074 C\n0.309643 0.032485 0.838464 C\n0.690357 0.967515 0.338464 C\n0.532485 0.190357 0.588464 C\n0.467515 0.809643 0.088464 C\n0.967515 0.690357 0.661536 C\n0.032485 0.309643 0.161536 C\n0.190357 0.532485 0.411536 C\n0.809643 0.467515 0.911536 C\n0.709395 0.290605 0.750000 Br\n0.290605 0.709395 0.250000 Br\n0.790605 0.790605 0.500000 Br\n0.209395 0.209395 -0.000000 Br\n0.336951 0.663049 0.750000 Br\n0.663049 0.336951 0.250000 Br\n0.163049 0.163049 0.500000 Br\n0.836951 0.836951 -0.000000 Br\n0.230956 0.176102 0.703141 N\n0.769044 0.823898 0.203141 N\n0.676102 0.269044 0.453141 N\n0.323898 0.730956 0.953141 N\n0.823898 0.769044 0.796859 N\n0.176102 0.230956 0.296859 N\n0.269044 0.676102 0.546859 N\n0.730956 0.323898 0.046859 N\n0.169064 0.262038 0.801445 N\n0.830936 0.737962 0.301445 N\n0.762038 0.330936 0.551445 N\n0.237962 0.669064 0.051445 N\n0.737962 0.830936 0.698555 N\n0.262038 0.169064 0.198555 N\n0.330936 0.762038 0.448555 N\n0.669064 0.237962 0.948555 N\n0.344118 0.088997 0.787719 N\n0.655882 0.911003 0.287719 N\n0.588997 0.155882 0.537719 N\n0.411003 0.844118 0.037719 N\n0.911003 0.655882 0.712281 N\n0.088997 0.344118 0.212281 N\n0.155882 0.588997 0.462281 N\n0.844118 0.411003 0.962281 N\n0.375111 0.321642 0.757182 O\n0.624889 0.678358 0.257182 O\n0.821642 0.124889 0.507182 O\n0.178358 0.875111 0.007182 O\n0.678358 0.624889 0.742818 O\n0.321642 0.375111 0.242818 O\n0.124889 0.821642 0.492818 O\n0.875111 0.178358 0.992818 O\n0.515250 0.468710 0.677673 O\n0.484750 0.531290 0.177673 O\n0.968710 0.984750 0.427673 O\n0.031290 0.015250 0.927673 O\n0.531290 0.484750 0.822327 O\n0.468710 0.515250 0.322327 O\n0.984750 0.968710 0.572327 O\n0.015250 0.031290 0.072327 O\n",
"nsites": 252,
"nelements": 7,
"elements": [
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"P",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-P-U",
"density": 1.7878132037083094,
"density_atomic": 0.08605122660809972,
"volume": 2928.4881800427474,
"volume_molar": 6.99832064849748,
"formula_full": "U4 P8 H144 C48 Br8 N24 O16",
"formula_reduced": "UP2H36C12Br2(N3O2)2",
"formula_anonymous": "AB2C2D4E6F12G36",
"energy": -1442.67608779,
"energy_per_atom": -5.724905110277779,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1418.74808779,
"band_gap": 1.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.591000Z",
"spacegroup": 92
},
{
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