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{
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"results": [
{
"id": "mp-1233528",
"created_at": "2022-09-04T14:47:59.261495Z",
"structure_string": "Mg1 Mn2 B8 O14\n1.0\n5.236552 -0.000000 -0.000000\n0.000000 5.914853 -2.938590\n-0.000000 0.099971 6.603846\nMg Mn B O\n1 2 8 14\ndirect\n0.250000 0.521530 0.521530 Mg\n0.750000 0.757699 0.757699 Mn\n0.250000 0.177596 0.177596 Mn\n0.750000 0.345943 0.113867 B\n0.250000 0.921556 0.668300 B\n0.992010 0.716980 0.285729 B\n0.992010 0.285729 0.716980 B\n0.507990 0.285729 0.716980 B\n0.750000 0.113867 0.345943 B\n0.250000 0.668300 0.921556 B\n0.507990 0.716980 0.285729 B\n0.250000 0.868580 0.868580 O\n0.750000 0.137571 0.137571 O\n0.750000 0.242724 0.821475 O\n0.250000 0.178048 0.763865 O\n0.522445 0.189778 0.474623 O\n0.470610 0.530636 0.808501 O\n0.977555 0.189778 0.474623 O\n0.750000 0.821475 0.242724 O\n0.522445 0.474623 0.189778 O\n0.470610 0.808501 0.530636 O\n0.977555 0.474623 0.189778 O\n0.250000 0.763865 0.178048 O\n0.029390 0.530636 0.808501 O\n0.029390 0.808501 0.530636 O\n",
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"formula_full": "Mg1 Mn2 B8 O14",
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{
"id": "mp-769537",
"created_at": "2022-09-04T14:45:59.673222Z",
"structure_string": "Li14 Mg1 Co13 O28\n1.0\n7.532558 0.000000 0.000000\n-2.151694 7.787660 0.000000\n-2.152559 -2.617941 7.867675\nLi Mg Co O\n14 1 13 28\ndirect\n0.930195 0.286436 0.215120 Li\n0.856597 0.071474 0.428365 Li\n0.642014 0.428963 0.072947 Li\n0.785313 0.856661 0.642815 Li\n0.571389 0.214773 0.285874 Li\n0.286289 0.357362 0.143283 Li\n0.500000 0.000000 0.500000 Li\n0.713711 0.642638 0.856717 Li\n0.214687 0.143339 0.357185 Li\n0.428611 0.785227 0.714126 Li\n0.000000 0.500000 0.000000 Li\n0.357986 0.571037 0.927053 Li\n0.143403 0.928526 0.571635 Li\n0.069805 0.713564 0.784880 Li\n0.500000 0.500000 0.500000 Mg\n0.928319 0.785754 0.214205 Co\n0.642798 0.928323 0.070925 Co\n0.857032 0.571386 0.428506 Co\n0.785274 0.357167 0.642895 Co\n0.571514 0.714417 0.285792 Co\n0.714136 0.142563 0.857018 Co\n0.285864 0.857437 0.142982 Co\n0.214726 0.642833 0.357105 Co\n0.000000 0.000000 0.000000 Co\n0.428486 0.285583 0.714208 Co\n0.142968 0.428614 0.571494 Co\n0.357202 0.071677 0.929075 Co\n0.071681 0.214246 0.785795 Co\n0.938906 0.554812 0.230553 O\n0.918374 0.017550 0.197953 O\n0.866214 0.339300 0.445178 O\n0.633564 0.160448 0.055010 O\n0.653202 0.697260 0.087814 O\n0.847839 0.804073 0.412559 O\n0.790979 0.594624 0.633704 O\n0.989997 0.232057 0.983178 O\n0.585410 0.480896 0.291135 O\n0.796902 0.125548 0.659978 O\n0.562012 0.946350 0.268076 O\n0.275895 0.089588 0.127242 O\n0.704519 0.374919 0.841468 O\n0.490121 0.745122 0.483188 O\n0.509879 0.254878 0.516812 O\n0.724105 0.910412 0.872758 O\n0.295481 0.625081 0.158532 O\n0.437988 0.053650 0.731924 O\n0.414590 0.519104 0.708865 O\n0.010003 0.767943 0.016822 O\n0.209021 0.405376 0.366296 O\n0.203098 0.874452 0.340022 O\n0.346798 0.302740 0.912186 O\n0.366436 0.839552 0.944990 O\n0.152161 0.195927 0.587441 O\n0.133786 0.660700 0.554822 O\n0.061094 0.445188 0.769447 O\n0.081626 0.982450 0.802047 O\n",
"nsites": 56,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mg-O",
"density": 4.805378402424559,
"density_atomic": 0.12133669140414556,
"volume": 461.5256881653089,
"volume_molar": 4.963165461584565,
"formula_full": "Li14 Mg1 Co13 O28",
"formula_reduced": "Li14MgCo13O28",
"formula_anonymous": "AB13C14D28",
"energy": -359.72221705000004,
"energy_per_atom": -6.423611018750001,
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"updated_at": "2021-11-28T01:37:19.506000Z",
"spacegroup": 2
},
{
"id": "mp-1101846",
"created_at": "2022-09-04T14:39:08.357064Z",
"structure_string": "Mg3 Ti1 H8\n1.0\n4.624149 0.000000 0.000000\n0.000000 4.624149 0.000000\n0.000000 0.000000 4.624149\nMg Ti H\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.243175 0.243175 0.756825 H\n0.243175 0.756825 0.243175 H\n0.756825 0.243175 0.243175 H\n0.756825 0.756825 0.756825 H\n0.756825 0.756825 0.243175 H\n0.756825 0.243175 0.756825 H\n0.243175 0.756825 0.756825 H\n0.243175 0.243175 0.243175 H\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"H"
],
"chemical_system": "H-Mg-Ti",
"density": 2.1638291218629746,
"density_atomic": 0.12136285583184471,
"volume": 98.87704040704759,
"volume_molar": 4.962095460528737,
"formula_full": "Mg3 Ti1 H8",
"formula_reduced": "Mg3TiH8",
"formula_anonymous": "AB3C8",
"energy": -43.19803083,
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"updated_at": "2021-11-28T01:34:40.170000Z",
"spacegroup": 221
},
{
"id": "mp-759288",
"created_at": "2022-09-04T14:40:18.292917Z",
"structure_string": "Ga2 H10 N4 F4\n1.0\n2.929627 5.613689 0.000000\n-2.929627 5.613689 0.000000\n0.000000 0.140860 5.009466\nGa H N F\n2 10 4 4\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.111813 0.111813 0.426128 H\n0.042925 0.340154 0.211576 H\n0.340154 0.042925 0.211576 H\n0.648777 0.648777 0.111074 H\n0.723649 0.723649 0.401969 H\n0.276351 0.276351 0.598031 H\n0.351223 0.351223 0.888926 H\n0.659846 0.957075 0.788424 H\n0.957075 0.659846 0.788424 H\n0.888187 0.888187 0.573872 H\n0.644029 0.644029 0.312177 N\n0.143198 0.143198 0.232316 N\n0.856802 0.856802 0.767684 N\n0.355971 0.355971 0.687823 N\n0.310416 0.831947 0.764147 F\n0.831947 0.310416 0.764147 F\n0.168053 0.689584 0.235853 F\n0.689584 0.168053 0.235853 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"H",
"N",
"F"
],
"chemical_system": "F-Ga-H-N",
"density": 2.837370589930735,
"density_atomic": 0.12138021103435881,
"volume": 164.7715045934353,
"volume_molar": 4.96138596949327,
"formula_full": "Ga2 H10 N4 F4",
"formula_reduced": "GaH5(NF)2",
"formula_anonymous": "AB2C2D5",
"energy": -102.96512797,
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"spacegroup": 12
},
{
"id": "mp-1175419",
"created_at": "2022-09-04T14:42:11.110257Z",
"structure_string": "Li9 Co7 O16\n1.0\n5.688671 0.000000 0.000000\n-1.428058 -6.253103 0.000000\n-1.438061 0.189959 -7.411322\nLi Co O\n9 7 16\ndirect\n0.621108 0.128954 0.877982 Li\n0.624918 0.623505 0.369806 Li\n0.877441 0.377943 0.625637 Li\n0.866073 0.867370 0.121198 Li\n0.122559 0.622057 0.374363 Li\n0.133927 0.132630 0.878802 Li\n0.378892 0.871046 0.122018 Li\n0.375082 0.376495 0.630194 Li\n0.500000 0.500000 0.000000 Li\n0.747293 0.250736 0.246983 Co\n0.000000 0.500000 0.000000 Co\n0.748200 0.748912 0.752735 Co\n0.000000 0.000000 0.500000 Co\n0.252707 0.749264 0.753017 Co\n0.251800 0.251088 0.247265 Co\n0.500000 0.000000 0.500000 Co\n0.441437 0.189796 0.083400 O\n0.444786 0.705367 0.577250 O\n0.710975 0.457012 0.820066 O\n0.694890 0.955381 0.325804 O\n0.945169 0.707296 0.576515 O\n0.944791 0.206244 0.074086 O\n0.194908 0.957869 0.326638 O\n0.178045 0.457182 0.821362 O\n0.805092 0.042131 0.673362 O\n0.821955 0.542818 0.178638 O\n0.054831 0.292704 0.423485 O\n0.055209 0.793756 0.925914 O\n0.289025 0.542988 0.179934 O\n0.305110 0.044619 0.674196 O\n0.558563 0.810204 0.916600 O\n0.555214 0.294633 0.422750 O\n",
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"elements": [
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],
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"density": 4.604256391535456,
"density_atomic": 0.12138021322650917,
"volume": 263.6344025882076,
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"formula_full": "Li9 Co7 O16",
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"energy": -202.23337267,
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"spacegroup": 2
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{
"id": "mp-1226219",
"created_at": "2022-09-04T14:42:53.875040Z",
"structure_string": "Cr1 B4 Mo1\n1.0\n1.509606 -2.614714 0.000000\n1.509606 2.614714 0.000000\n0.000000 0.000000 6.261584\nCr B Mo\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.765316 B\n0.666667 0.333333 0.234684 B\n0.333333 0.666667 0.765316 B\n0.333333 0.666667 0.234684 B\n0.000000 0.000000 0.500000 Mo\n",
"nsites": 6,
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],
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"density": 6.422287889669991,
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"volume": 49.431297733806105,
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"formula_full": "Cr1 B4 Mo1",
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"formula_anonymous": "ABC4",
"energy": -49.15846131,
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"updated_at": "2021-11-28T01:35:58.024000Z",
"spacegroup": 191
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{
"id": "mp-1183429",
"created_at": "2022-09-04T14:43:09.918736Z",
"structure_string": "Be2 Si2 O5\n1.0\n3.331272 0.000000 0.000000\n0.000000 3.331272 0.000000\n0.000000 0.000000 6.680983\nBe Si O\n2 2 5\ndirect\n0.500000 0.500000 0.248176 Be\n0.500000 0.500000 0.751824 Be\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.172890 O\n0.500000 0.000000 0.827110 O\n0.000000 0.500000 0.172890 O\n0.000000 0.500000 0.827110 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
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],
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"formula_full": "Be2 Si2 O5",
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"energy": -60.291030580000005,
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{
"id": "mp-1175381",
"created_at": "2022-09-04T14:46:57.324826Z",
"structure_string": "Li9 Co7 O16\n1.0\n4.914673 0.000000 0.000000\n-1.649355 -5.500125 0.000000\n-1.621950 0.319049 -9.748645\nLi Co O\n9 7 16\ndirect\n0.999415 0.624857 0.374874 Li\n0.502779 0.253027 0.755933 Li\n0.000585 0.375143 0.625126 Li\n0.500000 0.000000 0.000000 Li\n0.005540 0.131635 0.878417 Li\n0.497221 0.746973 0.244067 Li\n0.994460 0.868365 0.121583 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000724 0.376457 0.123344 Co\n0.999276 0.623543 0.876656 Co\n0.500000 0.000000 0.500000 Co\n0.500294 0.254538 0.245357 Co\n0.999082 0.874242 0.625485 Co\n0.000918 0.125758 0.374515 Co\n0.499706 0.745462 0.754643 Co\n0.747257 0.532314 0.191630 O\n0.238991 0.163325 0.553892 O\n0.738344 0.288149 0.428474 O\n0.241447 0.916035 0.803626 O\n0.734928 0.033568 0.678611 O\n0.222298 0.671782 0.056460 O\n0.744665 0.801096 0.918903 O\n0.243488 0.415727 0.304906 O\n0.261656 0.711851 0.571526 O\n0.777702 0.328218 0.943540 O\n0.252743 0.467686 0.808370 O\n0.758553 0.083965 0.196374 O\n0.255335 0.198904 0.081097 O\n0.761009 0.836675 0.446108 O\n0.265072 0.966432 0.321389 O\n0.756512 0.584273 0.695094 O\n",
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"volume": 263.51870194976345,
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"formula_full": "Li9 Co7 O16",
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"spacegroup": 2
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{
"id": "mp-1102647",
"created_at": "2022-09-04T14:40:20.635932Z",
"structure_string": "Na4 C8\n1.0\n4.622103 0.000000 0.000000\n0.000000 4.622103 0.000000\n0.000000 0.000000 4.622103\nNa C\n4 8\ndirect\n0.375000 0.875000 0.625000 Na\n0.625000 0.375000 0.875000 Na\n0.875000 0.625000 0.375000 Na\n0.125000 0.125000 0.125000 Na\n0.648526 0.148526 0.351474 C\n0.351474 0.648526 0.148526 C\n0.148526 0.351474 0.648526 C\n0.851474 0.851474 0.851474 C\n0.101474 0.601474 0.898526 C\n0.601474 0.898526 0.101474 C\n0.898526 0.101474 0.601474 C\n0.398526 0.398526 0.398526 C\n",
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"formula_full": "Na4 C8",
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{
"id": "mp-756210",
"created_at": "2022-09-04T14:41:26.417223Z",
"structure_string": "Li12 Si4 Ni4 O20\n1.0\n-2.268569 4.035452 4.327021\n-2.141024 -6.998713 4.166111\n4.858148 -1.426025 4.102147\nLi Si Ni O\n12 4 4 20\ndirect\n0.620535 0.869047 0.004143 Li\n0.120541 0.369052 0.004145 Li\n0.379462 0.130948 0.995862 Li\n0.879463 0.630947 0.995859 Li\n0.426433 0.875333 0.401871 Li\n0.926431 0.375329 0.401888 Li\n0.573571 0.124665 0.598128 Li\n0.073563 0.624666 0.598120 Li\n0.174100 0.124464 0.403211 Li\n0.674103 0.624464 0.403206 Li\n0.825894 0.875534 0.596791 Li\n0.325892 0.375528 0.596798 Li\n0.533885 0.375392 0.227606 Si\n0.033884 0.875391 0.227586 Si\n0.466105 0.624605 0.772404 Si\n0.966112 0.124606 0.772413 Si\n0.278019 0.625160 0.206302 Ni\n0.721982 0.374834 0.793716 Ni\n0.778024 0.125209 0.206269 Ni\n0.221964 0.874809 0.793693 Ni\n0.759605 0.885706 0.280223 O\n0.259594 0.385686 0.280241 O\n0.240403 0.114308 0.719765 O\n0.740403 0.614314 0.719762 O\n0.494158 0.154156 0.279383 O\n0.994147 0.654146 0.279392 O\n0.505858 0.845845 0.720606 O\n0.005851 0.345851 0.720615 O\n0.554450 0.602057 0.102010 O\n0.054453 0.102061 0.101992 O\n0.445551 0.397939 0.897995 O\n0.945561 0.897940 0.897999 O\n0.618017 0.377544 0.472245 O\n0.118016 0.877545 0.472230 O\n0.381979 0.622449 0.527761 O\n0.881983 0.122451 0.527772 O\n0.294970 0.866048 0.113762 O\n0.794973 0.366073 0.113755 O\n0.705029 0.133954 0.886241 O\n0.205033 0.633942 0.886239 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.786221956071493,
"density_atomic": 0.12154208567291523,
"volume": 329.1041105518375,
"volume_molar": 4.954778196094416,
"formula_full": "Li12 Si4 Ni4 O20",
"formula_reduced": "Li3SiNiO5",
"formula_anonymous": "ABC3D5",
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"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -232.64439825,
"band_gap": 0.1737999999999999,
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"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.184000Z",
"spacegroup": 2
},
{
"id": "mp-1175409",
"created_at": "2022-09-04T14:42:11.572946Z",
"structure_string": "Li9 Co7 O16\n1.0\n5.688554 0.000000 0.000000\n1.424343 6.250755 0.000000\n1.443202 0.197319 7.403701\nLi Co O\n9 7 16\ndirect\n0.937693 0.876006 0.374886 Li\n0.683706 0.371624 0.875716 Li\n0.438137 0.875857 0.371981 Li\n0.807577 0.629651 0.124672 Li\n0.561863 0.124143 0.628019 Li\n0.316294 0.628376 0.124284 Li\n0.192423 0.370349 0.875328 Li\n0.062307 0.123994 0.625114 Li\n0.500000 0.000000 0.000000 Li\n0.869565 0.752529 0.754071 Co\n0.000000 0.000000 0.000000 Co\n0.624611 0.249111 0.246774 Co\n0.375389 0.750889 0.753226 Co\n0.130435 0.247471 0.245929 Co\n0.249916 0.499672 0.499848 Co\n0.750084 0.500328 0.500152 Co\n0.157448 0.791756 0.577136 O\n0.910386 0.293763 0.073212 O\n0.656380 0.796158 0.577833 O\n0.032993 0.541451 0.326290 O\n0.800617 0.043687 0.820773 O\n0.534306 0.544386 0.326023 O\n0.402187 0.309498 0.083362 O\n0.266614 0.043857 0.820425 O\n0.733386 0.956143 0.179575 O\n0.465694 0.455614 0.673977 O\n0.199383 0.956313 0.179227 O\n0.597813 0.690502 0.916638 O\n0.343620 0.203842 0.422167 O\n0.089614 0.706237 0.926788 O\n0.967007 0.458549 0.673710 O\n0.842552 0.208244 0.422864 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.610821913149377,
"density_atomic": 0.12155329750889322,
"volume": 263.2590037111809,
"volume_molar": 4.954321177144044,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -202.23872809,
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"energy_above_hull": null,
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"energy_uncorrected": -179.78072809,
"band_gap": 0.125,
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"is_magnetic": true,
"total_magnetization": 1.9996943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.496000Z",
"spacegroup": 2
},
{
"id": "mp-23803",
"created_at": "2022-09-04T14:47:08.070256Z",
"structure_string": "Ga2 H2 O4\n1.0\n3.003951 0.000000 0.000000\n0.000000 4.391044 0.000000\n0.000000 0.000000 4.988456\nGa H O\n2 2 4\ndirect\n0.500000 0.221997 0.501880 Ga\n0.000000 0.778003 0.001880 Ga\n0.500000 0.308808 0.018899 H\n0.000000 0.691192 0.518899 H\n0.000000 0.502394 0.641362 O\n0.500000 0.497606 0.141362 O\n0.000000 0.991136 0.351159 O\n0.500000 0.008864 0.851159 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Ga-H-O",
"density": 5.1849969227500745,
"density_atomic": 0.12158029921912937,
"volume": 65.80013416138463,
"volume_molar": 4.953220874334285,
"formula_full": "Ga2 H2 O4",
"formula_reduced": "GaHO2",
"formula_anonymous": "ABC2",
"energy": -47.70439914,
"energy_per_atom": -5.9630498925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.95639914,
"band_gap": 3.0016,
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"total_magnetization": 3.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.704000Z",
"spacegroup": 31
}
]
}