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{
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"results": [
{
"id": "mp-1199010",
"created_at": "2022-09-04T14:46:17.316213Z",
"structure_string": "Zn2 P4 H6 C8 N2 O16\n1.0\n4.997401 0.000000 7.426192\n4.997401 0.000000 -7.426192\n-4.997401 8.016008 0.000000\nZn P H C N O\n2 4 6 8 2 16\ndirect\n0.515423 0.484577 0.000000 Zn\n0.265423 0.734577 0.500000 Zn\n0.258366 0.548498 0.743084 P\n0.451502 0.741634 0.256916 P\n0.265282 0.055414 0.756916 P\n0.944586 0.734718 0.243084 P\n0.275004 0.724996 0.000000 H\n0.025004 0.974996 0.500000 H\n0.111079 0.258801 0.677746 H\n0.741199 0.888921 0.322254 H\n0.183332 0.831054 0.822254 H\n0.168946 0.816668 0.177746 H\n0.618640 0.496190 0.476483 C\n0.503810 0.381360 0.523517 C\n0.892157 0.269708 0.023517 C\n0.730292 0.107843 0.976483 C\n0.619417 0.329971 0.622276 C\n0.670029 0.380583 0.377724 C\n0.747142 0.957696 0.877724 C\n0.042304 0.252858 0.122276 C\n0.668847 0.331153 0.500000 N\n0.918847 0.081153 0.000000 N\n0.439204 0.554780 0.826338 O\n0.445220 0.560796 0.173662 O\n0.362865 0.978442 0.673662 O\n0.021558 0.637135 0.326338 O\n0.407481 0.226713 0.919327 O\n0.773287 0.592519 0.080673 O\n0.238154 0.557386 0.580673 O\n0.442614 0.761846 0.419327 O\n0.248837 0.704523 0.861245 O\n0.295477 0.751163 0.138755 O\n0.137592 0.093278 0.638755 O\n0.906722 0.862408 0.361245 O\n0.093394 0.368085 0.707897 O\n0.631915 0.906606 0.292103 O\n0.135497 0.910188 0.792103 O\n0.089812 0.864503 0.207897 O\n",
"nsites": 38,
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"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.7885745026331341,
"density_atomic": 0.06386826023130494,
"volume": 594.974716116885,
"volume_molar": 9.429003918676111,
"formula_full": "Zn2 P4 H6 C8 N2 O16",
"formula_reduced": "ZnP2H3C4NO8",
"formula_anonymous": "ABC2D3E4F8",
"energy": -245.21909151000003,
"energy_per_atom": -6.4531339871052635,
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"energy_uncorrected": -232.43109151,
"band_gap": 0.0153,
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"updated_at": "2021-11-28T01:37:34.665000Z",
"spacegroup": 43
},
{
"id": "mp-24827",
"created_at": "2022-09-04T14:46:17.320822Z",
"structure_string": "K4 V4 B4 P8 H4 O36\n1.0\n5.170747 -0.000156 0.886995\n0.444457 8.193419 8.931483\n-0.465490 -8.214288 8.051951\nK V B P H O\n4 4 4 8 4 36\ndirect\n0.278227 0.781524 0.106903 K\n0.278905 0.281254 0.606917 K\n0.720954 0.218710 0.893273 K\n0.721681 0.718538 0.393299 K\n0.267368 0.000783 0.804845 V\n0.732719 0.499249 0.695067 V\n0.266445 0.500395 0.304854 V\n0.733454 0.999568 0.195091 V\n0.874866 0.643958 0.911071 B\n0.876022 0.143259 0.410878 B\n0.123860 0.356631 0.089021 B\n0.125207 0.856090 0.589081 B\n0.783477 0.874783 0.938699 P\n0.782886 0.374002 0.438632 P\n0.217189 0.125919 0.061244 P\n0.216482 0.625303 0.561348 P\n0.197262 0.442800 0.860756 P\n0.198668 0.942205 0.360671 P\n0.801278 0.557708 0.139454 P\n0.802738 0.057277 0.639201 P\n0.529580 0.664938 0.831472 H\n0.531147 0.164971 0.330675 H\n0.469025 0.335008 0.168757 H\n0.470586 0.835165 0.668642 H\n0.446066 0.425736 0.780996 O\n0.447636 0.925449 0.280968 O\n0.552281 0.574491 0.219110 O\n0.553928 0.074363 0.718966 O\n0.705544 0.624655 0.818958 O\n0.706267 0.123662 0.318963 O\n0.293706 0.376012 0.180949 O\n0.294603 0.875425 0.681169 O\n0.941721 0.756693 0.905202 O\n0.941668 0.256096 0.404471 O\n0.057943 0.243808 0.095161 O\n0.058372 0.743357 0.595103 O\n0.757896 0.878418 0.073356 O\n0.757802 0.377321 0.573313 O\n0.241614 0.122535 0.926561 O\n0.242320 0.621789 0.426707 O\n0.025210 0.600244 0.193993 O\n0.026977 0.099901 0.693444 O\n0.973054 0.400205 0.806434 O\n0.974563 0.899705 0.306261 O\n0.267684 0.373972 0.974363 O\n0.269186 0.873366 0.474344 O\n0.730963 0.626645 0.025816 O\n0.732153 0.126060 0.525554 O\n0.511851 0.886921 0.892148 O\n0.511070 0.385998 0.392222 O\n0.489371 0.114220 0.107290 O\n0.487985 0.613062 0.608075 O\n0.123353 0.568923 0.893973 O\n0.124498 0.068355 0.393972 O\n0.875428 0.431596 0.106121 O\n0.876690 0.931133 0.606088 O\n0.057632 0.539056 0.615141 O\n0.059639 0.039407 0.115699 O\n0.941113 0.460402 0.384543 O\n0.942187 0.960985 0.884711 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"K",
"V",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-K-O-P-V",
"density": 2.8370417435224153,
"density_atomic": 0.08326031564059566,
"volume": 720.631426128602,
"volume_molar": 7.232906473709972,
"formula_full": "K4 V4 B4 P8 H4 O36",
"formula_reduced": "KVBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -459.5627668,
"energy_per_atom": -7.659379446666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -428.0307668,
"band_gap": 1.7431,
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"is_magnetic": true,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.114000Z",
"spacegroup": 2
},
{
"id": "mp-1235325",
"created_at": "2022-09-04T14:46:17.621170Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.850579 -0.012416 0.021095\n-0.015426 5.979762 0.109105\n0.033489 0.154058 8.148702\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.966165 0.738858 0.590502 Li\n0.492697 0.459875 0.758701 La\n0.995997 0.037948 0.245841 La\n0.037170 0.395815 0.463315 Co\n0.505446 0.990452 0.002764 Co\n0.987052 0.521506 0.000242 Sb\n0.507270 0.992653 0.503901 Sb\n0.498767 0.549150 0.263229 Pb\n0.023685 0.056613 0.798658 Pb\n0.586553 0.976740 0.253857 O\n0.076049 0.517249 0.758304 O\n0.452142 0.037642 0.750180 O\n0.912297 0.477433 0.240110 O\n0.214831 0.834171 0.451692 O\n0.713819 0.712531 0.951883 O\n0.819723 0.129674 0.520466 O\n0.232634 0.277906 0.025942 O\n0.362002 0.296154 0.486361 O\n0.763280 0.256045 0.961704 O\n0.652914 0.690927 0.540538 O\n0.187602 0.790242 0.040142 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Li",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.298359312080788,
"density_atomic": 0.07368972053425271,
"volume": 284.9786896700023,
"volume_molar": 8.172294203776723,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.23369914,
"energy_per_atom": -6.868271387619048,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:25.471000Z",
"spacegroup": 1
},
{
"id": "mp-1197532",
"created_at": "2022-09-04T14:46:17.629659Z",
"structure_string": "Cd4 H22 C4 N2 Cl10 O4\n1.0\n11.116923 5.592658 0.000000\n-11.116923 5.592658 0.000000\n0.000000 3.763675 5.377838\nCd H C N Cl O\n4 22 4 2 10 4\ndirect\n0.950494 0.049106 0.501122 Cd\n0.049106 0.950494 0.001122 Cd\n0.860256 0.136218 0.012874 Cd\n0.136218 0.860256 0.512874 Cd\n0.640755 0.324861 0.651007 H\n0.324861 0.640755 0.151007 H\n0.781780 0.515765 0.549606 H\n0.515765 0.781780 0.049606 H\n0.708299 0.218776 0.452671 H\n0.218776 0.708299 0.952671 H\n0.628777 0.071847 0.870301 H\n0.071847 0.628777 0.370301 H\n0.543997 0.990985 0.165704 H\n0.990985 0.543997 0.665704 H\n0.619630 0.483455 0.393583 H\n0.483455 0.619630 0.893583 H\n0.593994 0.537796 0.615671 H\n0.537796 0.593994 0.115671 H\n0.447356 0.334113 0.705397 H\n0.334113 0.447356 0.205397 H\n0.696479 0.365728 0.964292 H\n0.365728 0.696479 0.464292 H\n0.498280 0.272327 0.059021 H\n0.272327 0.498280 0.559021 H\n0.653466 0.480882 0.937155 H\n0.480882 0.653466 0.437155 H\n0.573077 0.444320 0.591075 C\n0.444320 0.573077 0.091075 C\n0.623718 0.380577 0.926938 C\n0.380577 0.623718 0.426938 C\n0.661543 0.416924 0.668820 N\n0.416924 0.661543 0.168820 N\n0.118053 0.204006 0.009035 Cl\n0.204006 0.118053 0.509035 Cl\n0.801266 0.886129 0.993673 Cl\n0.886129 0.801266 0.493673 Cl\n0.009609 0.281444 0.532006 Cl\n0.281444 0.009609 0.032006 Cl\n0.698166 0.948541 0.493628 Cl\n0.948541 0.698166 0.993628 Cl\n0.926953 0.375704 0.021501 Cl\n0.375704 0.926953 0.521501 Cl\n0.644496 0.189787 0.621325 O\n0.189787 0.644496 0.121325 O\n0.618586 0.010603 0.020886 O\n0.010603 0.618586 0.520886 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-N-O",
"density": 2.399753104014205,
"density_atomic": 0.06878872510594898,
"volume": 668.7142395668826,
"volume_molar": 8.754546258452454,
"formula_full": "Cd4 H22 C4 N2 Cl10 O4",
"formula_reduced": "Cd2H11C2NCl5O2",
"formula_anonymous": "AB2C2D2E5F11",
"energy": -207.00011847,
"energy_per_atom": -4.500002575434783,
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"updated_at": "2021-11-28T01:37:32.603000Z",
"spacegroup": 9
},
{
"id": "mp-1181719",
"created_at": "2022-09-04T14:46:07.733858Z",
"structure_string": "Na2 Zn8 H12 S2 Cl2 O32\n1.0\n8.425544 0.000000 0.000000\n-4.141084 7.407980 0.000000\n-0.119726 -0.303171 12.380951\nNa Zn H S Cl O\n2 8 12 2 2 32\ndirect\n0.670154 0.313326 0.553374 Na\n0.329846 0.686674 0.446626 Na\n0.407990 0.125968 0.011112 Zn\n0.871522 0.285022 0.004107 Zn\n0.716686 0.587109 0.009358 Zn\n0.592010 0.874032 0.988888 Zn\n0.128478 0.714978 0.995893 Zn\n0.283314 0.412891 0.990642 Zn\n0.000423 0.005098 0.152599 Zn\n0.999577 0.994902 0.847401 Zn\n0.633940 0.092935 0.152655 H\n0.914776 0.527552 0.156696 H\n0.471581 0.385144 0.154047 H\n0.366060 0.907065 0.847345 H\n0.085224 0.472448 0.843304 H\n0.528419 0.614856 0.845953 H\n0.236498 0.914362 0.169632 H\n0.088550 0.322843 0.162612 H\n0.677009 0.767390 0.167135 H\n0.763502 0.085638 0.830368 H\n0.911450 0.677157 0.837388 H\n0.322991 0.232610 0.832865 H\n0.670587 0.339164 0.769249 S\n0.329413 0.660836 0.230751 S\n0.020246 0.046080 0.331841 Cl\n0.979754 0.953920 0.668159 Cl\n0.628900 0.102906 0.074679 O\n0.899293 0.522332 0.078458 O\n0.478387 0.375951 0.075886 O\n0.371100 0.897094 0.925321 O\n0.100707 0.477668 0.921542 O\n0.521613 0.624049 0.924114 O\n0.188801 0.940623 0.102788 O\n0.062379 0.249183 0.094912 O\n0.751573 0.813706 0.101814 O\n0.811199 0.059377 0.897212 O\n0.937621 0.750817 0.905088 O\n0.248427 0.186294 0.898186 O\n0.670905 0.335841 0.891570 O\n0.329095 0.664159 0.108430 O\n0.664911 0.171454 0.724278 O\n0.838877 0.498363 0.731152 O\n0.507446 0.347318 0.728945 O\n0.335089 0.828546 0.275722 O\n0.161123 0.501637 0.268848 O\n0.492554 0.652682 0.271055 O\n0.628554 0.194458 0.318431 O\n0.850291 0.609157 0.344140 O\n0.519857 0.250676 0.301973 O\n0.371446 0.805542 0.681569 O\n0.149709 0.390843 0.655860 O\n0.480143 0.749324 0.698027 O\n0.339424 0.138977 0.503110 O\n0.721879 0.023186 0.479728 O\n0.873151 0.609368 0.442842 O\n0.660576 0.861023 0.496890 O\n0.278121 0.976814 0.520272 O\n0.126849 0.390632 0.557158 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Na",
"Zn",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-Na-O-S-Zn",
"density": 2.6395159196250613,
"density_atomic": 0.07505441368912233,
"volume": 772.7726745056962,
"volume_molar": 8.02369969199132,
"formula_full": "Na2 Zn8 H12 S2 Cl2 O32",
"formula_reduced": "NaZn4H6SClO16",
"formula_anonymous": "ABCD4E6F16",
"energy": -303.63288909,
"energy_per_atom": -5.235049811896552,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.354000Z",
"spacegroup": 2
},
{
"id": "mp-1101482",
"created_at": "2022-09-04T14:46:08.878635Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.581446 0.000000 0.000000\n-0.095939 8.632711 0.000000\n-0.048278 -0.457782 10.150280\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.261691 0.084383 0.121373 Na\n0.998948 0.257278 0.375735 Na\n0.999806 0.255862 0.871774 Na\n0.501614 0.743504 0.625481 Na\n0.253731 0.081321 0.624431 Li\n0.477712 0.277013 0.384257 Li\n0.483053 0.273902 0.876142 Li\n0.519042 0.728542 0.121421 Li\n0.978159 0.726718 0.119777 Li\n0.986890 0.730969 0.621705 Li\n0.743197 0.912827 0.373565 Li\n0.748089 0.909780 0.876164 Li\n0.746490 0.346483 0.107866 Fe\n0.744774 0.345793 0.608075 Fe\n0.245418 0.657391 0.391831 Fe\n0.249893 0.653794 0.893097 Fe\n0.255130 0.418960 0.147825 P\n0.248178 0.407723 0.646726 P\n0.744222 0.593574 0.352765 P\n0.750622 0.589934 0.854390 P\n0.747971 0.038216 0.137933 C\n0.755671 0.042804 0.640923 C\n0.258420 0.958498 0.365451 C\n0.256216 0.950986 0.853991 C\n0.278737 0.104869 0.348418 O\n0.276438 0.098501 0.838060 O\n0.754521 0.084083 0.017626 O\n0.752863 0.083451 0.519300 O\n0.741030 0.141092 0.235490 O\n0.731574 0.147955 0.735853 O\n0.059951 0.323929 0.107839 O\n0.434311 0.321477 0.089764 O\n0.058983 0.302038 0.614288 O\n0.430501 0.313389 0.589077 O\n0.272392 0.431889 0.301066 O\n0.730911 0.430317 0.409864 O\n0.273118 0.429329 0.799635 O\n0.730865 0.427050 0.910508 O\n0.254652 0.585032 0.095002 O\n0.753657 0.575245 0.198717 O\n0.229758 0.568942 0.587666 O\n0.770242 0.571091 0.701449 O\n0.560575 0.697625 0.392393 O\n0.931739 0.688549 0.406732 O\n0.566236 0.695804 0.891544 O\n0.936506 0.682981 0.913447 O\n0.240039 0.860466 0.264093 O\n0.236488 0.856348 0.751209 O\n0.255026 0.906163 0.483804 O\n0.255240 0.894395 0.970170 O\n0.747602 0.891796 0.162888 O\n0.781109 0.899937 0.671399 O\n",
"nsites": 52,
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"elements": [
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"Fe",
"P",
"C",
"O"
],
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"density": 2.8528789409118005,
"density_atomic": 0.09016890518120428,
"volume": 576.6954793950343,
"volume_molar": 6.678733370331877,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.87476129,
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"spacegroup": 1
},
{
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"structure_string": "Co2 H48 C12 Br4 N8 O12\n1.0\n5.133341 -7.489658 0.000000\n5.133341 7.489658 0.000000\n0.000000 0.000000 14.914326\nCo H C Br N O\n2 48 12 4 8 12\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.408889 0.631208 0.391678 H\n0.368792 0.591111 0.608322 H\n0.408889 0.631208 0.108322 H\n0.368792 0.591111 0.891678 H\n0.591111 0.368792 0.608322 H\n0.631208 0.408889 0.391678 H\n0.591111 0.368792 0.891678 H\n0.631208 0.408889 0.108322 H\n0.446108 0.837998 0.399060 H\n0.162002 0.553892 0.600940 H\n0.446108 0.837998 0.100940 H\n0.162002 0.553892 0.899060 H\n0.553892 0.162002 0.600940 H\n0.837998 0.446108 0.399060 H\n0.553892 0.162002 0.899060 H\n0.837998 0.446108 0.100940 H\n0.540839 0.748514 0.476048 H\n0.251486 0.459161 0.523952 H\n0.540839 0.748514 0.023952 H\n0.251486 0.459161 0.976048 H\n0.459161 0.251486 0.523952 H\n0.748514 0.540839 0.476048 H\n0.459161 0.251486 0.976048 H\n0.748514 0.540839 0.023952 H\n0.660687 0.040231 0.250000 H\n0.959769 0.339313 0.750000 H\n0.339313 0.959769 0.750000 H\n0.040231 0.660687 0.250000 H\n0.843542 0.136589 0.250000 H\n0.863411 0.156458 0.750000 H\n0.156458 0.863411 0.750000 H\n0.136589 0.843542 0.250000 H\n0.823702 0.928771 0.347907 H\n0.071229 0.176298 0.652093 H\n0.823702 0.928771 0.152093 H\n0.071229 0.176298 0.847907 H\n0.176298 0.071229 0.652093 H\n0.928771 0.823702 0.347907 H\n0.176298 0.071229 0.847907 H\n0.928771 0.823702 0.152093 H\n0.240112 0.135752 0.372886 H\n0.864248 0.759888 0.627114 H\n0.240112 0.135752 0.127114 H\n0.864248 0.759888 0.872886 H\n0.759888 0.864248 0.627114 H\n0.135752 0.240112 0.372886 H\n0.759888 0.864248 0.872886 H\n0.135752 0.240112 0.127114 H\n0.432659 0.731530 0.437743 C\n0.268470 0.567341 0.562257 C\n0.432659 0.731530 0.062257 C\n0.268470 0.567341 0.937743 C\n0.567341 0.268470 0.562257 C\n0.731530 0.432659 0.437743 C\n0.567341 0.268470 0.937743 C\n0.731530 0.432659 0.062257 C\n0.213661 0.786339 0.500000 C\n0.213661 0.786339 0.000000 C\n0.786339 0.213661 0.500000 C\n0.786339 0.213661 0.000000 C\n0.396872 0.077083 0.250000 Br\n0.922917 0.603128 0.750000 Br\n0.603128 0.922917 0.750000 Br\n0.077083 0.396872 0.250000 Br\n0.300296 0.699704 0.500000 N\n0.300296 0.699704 0.000000 N\n0.699704 0.300296 0.500000 N\n0.699704 0.300296 0.000000 N\n0.135288 0.864712 0.500000 N\n0.135288 0.864712 0.000000 N\n0.864712 0.135288 0.500000 N\n0.864712 0.135288 0.000000 N\n0.869667 0.869667 0.387861 O\n0.130333 0.130333 0.612139 O\n0.869667 0.869667 0.112139 O\n0.130333 0.130333 0.887861 O\n0.171828 0.171828 0.411855 O\n0.828172 0.828172 0.588145 O\n0.171828 0.171828 0.088145 O\n0.828172 0.828172 0.911855 O\n0.764582 0.027965 0.250000 O\n0.972035 0.235418 0.750000 O\n0.235418 0.972035 0.750000 O\n0.027965 0.764582 0.250000 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O",
"density": 1.3524401577789782,
"density_atomic": 0.07498989096170093,
"volume": 1146.821243464965,
"volume_molar": 8.030603435702615,
"formula_full": "Co2 H48 C12 Br4 N8 O12",
"formula_reduced": "CoH24C6Br2(N2O3)2",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -475.34367562,
"energy_per_atom": -5.527252042093023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.79967562,
"band_gap": 2.5201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9993659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.167000Z",
"spacegroup": 63
},
{
"id": "mp-1229335",
"created_at": "2022-09-04T14:46:25.940483Z",
"structure_string": "Al2 H32 C4 S4 N2 O28\n1.0\n6.432973 0.000000 -1.136868\n0.000000 10.569290 0.000000\n0.121633 0.000000 11.614576\nAl H C S N O\n2 32 4 4 2 28\ndirect\n0.494103 0.005710 0.000927 Al\n0.994103 0.494290 0.500927 Al\n0.190200 0.986075 0.119513 H\n0.690200 0.513925 0.619513 H\n0.798774 0.019203 0.884478 H\n0.298774 0.480797 0.384478 H\n0.313155 0.150134 0.828605 H\n0.813155 0.349866 0.328605 H\n0.674320 0.864028 0.173946 H\n0.174320 0.635972 0.673946 H\n0.164355 0.029406 0.848377 H\n0.664355 0.470594 0.348377 H\n0.830661 0.978560 0.151460 H\n0.330661 0.521440 0.651460 H\n0.749871 0.951194 0.527206 H\n0.249871 0.548806 0.027206 H\n0.371592 0.079824 0.605937 H\n0.871592 0.420176 0.105937 H\n0.287127 0.846814 0.098655 H\n0.787127 0.653186 0.598655 H\n0.705589 0.161133 0.898531 H\n0.205589 0.338867 0.398531 H\n0.356679 0.815684 0.865519 H\n0.856679 0.684316 0.365519 H\n0.622833 0.188619 0.141330 H\n0.122833 0.311381 0.641330 H\n0.348000 0.873618 0.405156 H\n0.848000 0.626382 0.905156 H\n0.666778 0.086470 0.423497 H\n0.166778 0.413530 0.923497 H\n0.610720 0.811943 0.889225 H\n0.110720 0.688057 0.389225 H\n0.366485 0.198764 0.108010 H\n0.866485 0.301236 0.608010 H\n0.445968 0.033873 0.539574 C\n0.945968 0.466127 0.039574 C\n0.629908 0.015065 0.484531 C\n0.129908 0.484935 0.984531 C\n0.434519 0.689205 0.268158 S\n0.934519 0.810795 0.768158 S\n0.556783 0.313817 0.730967 S\n0.056783 0.186183 0.230967 S\n0.416485 0.956690 0.456428 N\n0.916485 0.543310 0.956428 N\n0.452043 0.552366 0.298673 O\n0.952043 0.947634 0.798673 O\n0.539306 0.453202 0.704208 O\n0.039306 0.046798 0.204208 O\n0.484271 0.850617 0.914355 O\n0.984271 0.649383 0.414355 O\n0.497296 0.160286 0.086090 O\n0.997296 0.339714 0.586090 O\n0.288604 0.079972 0.883127 O\n0.788604 0.420028 0.383127 O\n0.701146 0.929938 0.117153 O\n0.201146 0.570062 0.617153 O\n0.310903 0.751981 0.352721 O\n0.810903 0.748019 0.852721 O\n0.653704 0.248968 0.640382 O\n0.153704 0.251032 0.140382 O\n0.321732 0.705946 0.148173 O\n0.821732 0.794054 0.648173 O\n0.681061 0.296481 0.848658 O\n0.181061 0.203519 0.348658 O\n0.274678 0.937058 0.069522 O\n0.774678 0.562942 0.569522 O\n0.715033 0.070988 0.931486 O\n0.215033 0.429012 0.431486 O\n0.643774 0.749051 0.281066 O\n0.143774 0.750949 0.781066 O\n0.341245 0.261011 0.729852 O\n0.841245 0.238989 0.229852 O\n",
"nsites": 72,
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"elements": [
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"C",
"S",
"N",
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],
"chemical_system": "Al-C-H-N-O-S",
"density": 1.5500489235559296,
"density_atomic": 0.0910056945186606,
"volume": 791.1592827329777,
"volume_molar": 6.6173230058314285,
"formula_full": "Al2 H32 C4 S4 N2 O28",
"formula_reduced": "AlH16C2S2NO14",
"formula_anonymous": "ABC2D2E14F16",
"energy": -419.10466253,
"energy_per_atom": -5.8208980906944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -399.14666253,
"band_gap": 3.1825,
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"total_magnetization": 0.0005015,
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"updated_at": "2021-11-28T01:37:32.497000Z",
"spacegroup": 7
}
]
}