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{
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"results": [
{
"id": "mp-770695",
"created_at": "2022-09-04T14:47:39.544105Z",
"structure_string": "Rb12 Pb4 O12\n1.0\n7.404582 0.000000 0.000000\n0.000000 8.083026 0.000000\n0.000000 0.794559 11.780646\nRb Pb O\n12 4 12\ndirect\n0.322229 0.359617 0.076539 Rb\n0.626040 0.937073 0.153896 Rb\n0.801919 0.371307 0.191228 Rb\n0.301919 0.628693 0.308772 Rb\n0.126040 0.062927 0.346104 Rb\n0.822229 0.640383 0.423461 Rb\n0.177771 0.359617 0.576539 Rb\n0.873960 0.937073 0.653896 Rb\n0.698081 0.371307 0.691228 Rb\n0.198081 0.628693 0.808772 Rb\n0.373960 0.062927 0.846104 Rb\n0.677771 0.640383 0.923461 Rb\n0.094943 0.835539 0.070547 Pb\n0.594943 0.164461 0.429453 Pb\n0.405057 0.835539 0.570547 Pb\n0.905057 0.164461 0.929453 Pb\n0.368073 0.737670 0.037408 O\n0.042611 0.110288 0.100417 O\n0.931806 0.686565 0.194238 O\n0.431806 0.313435 0.305762 O\n0.542611 0.889712 0.399583 O\n0.868073 0.262330 0.462592 O\n0.131927 0.737670 0.537408 O\n0.457389 0.110288 0.600417 O\n0.568194 0.686565 0.694238 O\n0.068194 0.313435 0.805762 O\n0.957389 0.889712 0.899583 O\n0.631927 0.262330 0.962592 O\n",
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"formula_full": "Rb12 Pb4 O12",
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"updated_at": "2021-11-28T01:38:17.880000Z",
"spacegroup": 14
},
{
"id": "mp-1219704",
"created_at": "2022-09-04T14:46:54.210716Z",
"structure_string": "Pr1 Sm1 Se1 S1\n1.0\n4.148754 0.000000 0.000000\n0.000000 4.148754 0.000000\n0.000000 0.000000 5.852230\nPr Sm Se S\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 S\n",
"nsites": 4,
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"elements": [
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"S"
],
"chemical_system": "Pr-S-Se-Sm",
"density": 6.63184612607516,
"density_atomic": 0.039710306299344036,
"volume": 100.72951766846671,
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"formula_full": "Pr1 Sm1 Se1 S1",
"formula_reduced": "PrSmSeS",
"formula_anonymous": "ABCD",
"energy": -25.65643336,
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"updated_at": "2021-11-28T01:37:41.572000Z",
"spacegroup": 123
},
{
"id": "mp-1179366",
"created_at": "2022-09-04T14:39:44.686964Z",
"structure_string": "Ti4 Si4 C28 N4 Cl12\n1.0\n16.496479 0.000000 0.000000\n0.000000 7.853465 0.000000\n0.000000 0.429623 10.107803\nTi Si C N Cl\n4 4 28 4 12\ndirect\n0.542233 0.967254 0.676327 Ti\n0.042233 0.032746 0.823673 Ti\n0.457767 0.032746 0.323673 Ti\n0.957767 0.967254 0.176327 Ti\n0.632635 0.362726 0.736380 Si\n0.132635 0.637274 0.763620 Si\n0.367365 0.637274 0.263620 Si\n0.867365 0.362726 0.236380 Si\n0.727792 0.190845 0.750483 C\n0.227792 0.809155 0.749517 C\n0.272208 0.809155 0.249517 C\n0.772208 0.190845 0.250483 C\n0.698524 0.220150 0.870886 C\n0.198524 0.779850 0.629114 C\n0.301476 0.779850 0.129114 C\n0.801476 0.220150 0.370886 C\n0.661377 0.346149 0.932347 C\n0.161377 0.653851 0.567653 C\n0.338623 0.653851 0.067653 C\n0.838623 0.346149 0.432347 C\n0.468630 0.264545 0.749056 C\n0.968630 0.735455 0.750944 C\n0.531370 0.735455 0.250944 C\n0.031370 0.264545 0.249056 C\n0.383944 0.226428 0.729304 C\n0.883944 0.773572 0.770696 C\n0.616056 0.773572 0.270696 C\n0.116056 0.226428 0.229304 C\n0.415160 0.410092 0.744868 C\n0.915160 0.589908 0.755132 C\n0.584840 0.589908 0.255132 C\n0.084840 0.410092 0.244868 C\n0.331303 0.372671 0.721641 C\n0.831303 0.627329 0.778359 C\n0.668697 0.627329 0.278359 C\n0.168697 0.372671 0.221641 C\n0.540515 0.206566 0.750670 N\n0.040515 0.793434 0.749330 N\n0.459485 0.793434 0.249330 N\n0.959485 0.206566 0.250670 N\n0.664492 0.862607 0.665543 Cl\n0.164492 0.137393 0.834457 Cl\n0.335508 0.137393 0.334457 Cl\n0.835508 0.862607 0.165543 Cl\n0.493803 0.831803 0.854704 Cl\n0.993803 0.168197 0.645296 Cl\n0.506197 0.168197 0.145296 Cl\n0.006197 0.831803 0.354704 Cl\n0.441007 0.851590 0.542009 Cl\n0.941007 0.148410 0.957991 Cl\n0.558993 0.148410 0.457991 Cl\n0.058993 0.851590 0.042009 Cl\n",
"nsites": 52,
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"elements": [
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"Si",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Si-Ti",
"density": 1.4222209472791678,
"density_atomic": 0.039709462041270474,
"volume": 1309.5115704653929,
"volume_molar": 15.165505777290873,
"formula_full": "Ti4 Si4 C28 N4 Cl12",
"formula_reduced": "TiSiC7NCl3",
"formula_anonymous": "ABCD3E7",
"energy": -333.37459116,
"energy_per_atom": -6.4110498300000005,
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"updated_at": "2021-11-28T01:34:42.613000Z",
"spacegroup": 14
},
{
"id": "mp-1183517",
"created_at": "2022-09-04T14:40:01.731454Z",
"structure_string": "Ca2 Cd6\n1.0\n3.379054 -5.852692 0.000000\n3.379054 5.852692 0.000000\n0.000000 0.000000 5.093488\nCa Cd\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.159910 0.319820 0.250000 Cd\n0.680180 0.840090 0.250000 Cd\n0.159910 0.840090 0.250000 Cd\n0.840090 0.680180 0.750000 Cd\n0.319820 0.159910 0.750000 Cd\n0.840090 0.159910 0.750000 Cd\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ca-Cd",
"density": 6.2198867147903565,
"density_atomic": 0.039709452754534955,
"volume": 201.46336564878428,
"volume_molar": 15.165509324004095,
"formula_full": "Ca2 Cd6",
"formula_reduced": "CaCd3",
"formula_anonymous": "AB3",
"energy": -11.67588952,
"energy_per_atom": -1.45948619,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:45.839000Z",
"spacegroup": 194
},
{
"id": "mp-1184904",
"created_at": "2022-09-04T14:44:11.820303Z",
"structure_string": "In3 Ga1\n1.0\n-2.381680 2.381680 4.439581\n2.381680 -2.381680 4.439581\n2.381680 2.381680 -4.439581\nIn Ga\n3 1\ndirect\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ga-In",
"density": 6.827571874242681,
"density_atomic": 0.03970920537829523,
"volume": 100.73231035205684,
"volume_molar": 15.165603800502286,
"formula_full": "In3 Ga1",
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"energy": -11.06895278,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:29.465000Z",
"spacegroup": 139
},
{
"id": "mp-1222996",
"created_at": "2022-09-04T14:41:08.236317Z",
"structure_string": "Li5 Yb4 Sn5\n1.0\n17.054647 -2.447098 0.000000\n17.054647 2.447098 0.000000\n16.703523 0.000000 4.223929\nLi Yb Sn\n5 4 5\ndirect\n0.960009 0.960009 0.960009 Li\n0.554163 0.554163 0.554163 Li\n0.137670 0.137670 0.137670 Li\n0.682956 0.682956 0.682956 Li\n0.371828 0.371828 0.371828 Li\n0.310118 0.310118 0.310118 Yb\n0.902309 0.902309 0.902309 Yb\n0.500777 0.500777 0.500777 Yb\n0.074139 0.074139 0.074139 Yb\n0.435795 0.435795 0.435795 Sn\n0.199153 0.199153 0.199153 Sn\n0.797224 0.797224 0.797224 Sn\n0.014714 0.014714 0.014714 Sn\n0.609145 0.609145 0.609145 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Yb",
"Sn"
],
"chemical_system": "Li-Sn-Yb",
"density": 6.218975483705061,
"density_atomic": 0.0397088521883838,
"volume": 352.5662221003578,
"volume_molar": 15.165738690784126,
"formula_full": "Li5 Yb4 Sn5",
"formula_reduced": "Li5Yb4Sn5",
"formula_anonymous": "A4B5C5",
"energy": -41.38558475,
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"spacegroup": 160
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{
"id": "mp-1217712",
"created_at": "2022-09-04T14:41:29.848232Z",
"structure_string": "Tb2 Ni1 Sb4\n1.0\n4.347243 0.000000 0.000000\n0.000000 4.347243 0.000000\n0.000000 0.000000 9.328006\nTb Ni Sb\n2 1 4\ndirect\n0.500000 0.000000 0.236487 Tb\n0.000000 0.500000 0.763513 Tb\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.870822 Sb\n0.000000 0.500000 0.129178 Sb\n",
"nsites": 7,
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"elements": [
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],
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"density": 8.134616525976968,
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"volume": 176.2855238185153,
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{
"id": "mp-1026503",
"created_at": "2022-09-04T14:42:41.366626Z",
"structure_string": "Ba1 Mg14 Cd1\n1.0\n6.642472 0.000000 0.000000\n-3.321236 5.752549 0.000000\n-0.000000 -0.000000 10.545151\nBa Mg Cd\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ba\n0.179310 0.839654 0.125000 Mg\n0.163143 0.831571 0.625000 Mg\n0.660346 0.320690 0.125000 Mg\n0.668429 0.336857 0.625000 Mg\n0.660346 0.839654 0.125000 Mg\n0.668429 0.831571 0.625000 Mg\n0.338985 0.161015 0.389869 Mg\n0.338985 0.161015 0.860131 Mg\n0.338985 0.677970 0.389869 Mg\n0.338985 0.677970 0.860131 Mg\n0.822030 0.161015 0.389869 Mg\n0.822030 0.161015 0.860131 Mg\n0.833333 0.666667 0.370931 Mg\n0.833333 0.666667 0.879069 Mg\n0.166667 0.333333 0.625000 Cd\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.431443240056605,
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"volume": 402.9423008795896,
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"formula_full": "Ba1 Mg14 Cd1",
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"spacegroup": 187
},
{
"id": "mp-1026620",
"created_at": "2022-09-04T14:45:05.833391Z",
"structure_string": "Rb1 Mg14 Cd1\n1.0\n6.602644 -0.000000 -0.000000\n-3.301322 5.718057 -0.000000\n0.000000 -0.000000 10.672756\nRb Mg Cd\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.175655 0.837827 0.125000 Mg\n0.161944 0.830972 0.625000 Mg\n0.662173 0.324345 0.125000 Mg\n0.669028 0.338056 0.625000 Mg\n0.662173 0.837827 0.125000 Mg\n0.669028 0.830972 0.625000 Mg\n0.340483 0.159517 0.394921 Mg\n0.340483 0.159517 0.855079 Mg\n0.340483 0.680967 0.394921 Mg\n0.340483 0.680967 0.855079 Mg\n0.819033 0.159517 0.394921 Mg\n0.819033 0.159517 0.855079 Mg\n0.833333 0.666667 0.369714 Mg\n0.833333 0.666667 0.880286 Mg\n0.166667 0.333333 0.625000 Cd\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.217729283003707,
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"volume": 402.9423757410052,
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"formula_full": "Rb1 Mg14 Cd1",
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"formula_anonymous": "ABC14",
"energy": -22.30048699,
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"updated_at": "2021-11-28T01:36:50.766000Z",
"spacegroup": 187
},
{
"id": "mp-22007",
"created_at": "2022-09-04T14:48:26.767809Z",
"structure_string": "Cs1 In5 S8\n1.0\n1.966740 9.676561 0.000000\n-1.966740 9.676561 0.000000\n0.000000 1.946145 9.263045\nCs In S\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 In\n0.650247 0.650247 0.069152 In\n0.349753 0.349753 0.930848 In\n0.710294 0.710294 0.660089 In\n0.289706 0.289706 0.339911 In\n0.167147 0.167147 0.517652 S\n0.078246 0.078246 0.196221 S\n0.921754 0.921754 0.803779 S\n0.417861 0.417861 0.135278 S\n0.582139 0.582139 0.864722 S\n0.235401 0.235401 0.847646 S\n0.764599 0.764599 0.152354 S\n0.832853 0.832853 0.482348 S\n",
"nsites": 14,
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"elements": [
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"density": 4.537911505706253,
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"volume": 352.5751983353619,
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"formula_full": "Cs1 In5 S8",
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{
"id": "mp-1798",
"created_at": "2022-09-04T14:48:05.086325Z",
"structure_string": "Ce1 Mg3\n1.0\n0.000000 3.693053 3.693053\n3.693053 0.000000 3.693053\n3.693053 3.693053 0.000000\nCe Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"formula_full": "Ce1 Mg3",
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{
"id": "mp-1016048",
"created_at": "2022-09-04T14:41:36.028298Z",
"structure_string": "Cr32 N64\n1.0\n24.116630 0.000000 0.000000\n0.000000 8.034336 0.000000\n0.000000 0.967154 12.477644\nCr N\n32 64\ndirect\n0.522376 0.064982 0.269217 Cr\n0.022376 0.935018 0.730783 Cr\n0.477624 0.935018 0.730783 Cr\n0.977624 0.064982 0.269217 Cr\n0.871184 0.899503 0.134573 Cr\n0.371184 0.100497 0.865427 Cr\n0.128816 0.100497 0.865427 Cr\n0.628816 0.899503 0.134573 Cr\n0.819032 0.522675 0.239419 Cr\n0.319032 0.477325 0.760581 Cr\n0.180968 0.477325 0.760581 Cr\n0.680968 0.522675 0.239419 Cr\n0.930069 0.405022 0.393048 Cr\n0.430069 0.594978 0.606952 Cr\n0.069931 0.594978 0.606952 Cr\n0.569931 0.405022 0.393048 Cr\n0.816964 0.258978 0.037003 Cr\n0.316964 0.741022 0.962997 Cr\n0.183036 0.741022 0.962997 Cr\n0.683036 0.258978 0.037003 Cr\n0.459125 0.237473 0.050537 Cr\n0.959125 0.762527 0.949463 Cr\n0.540875 0.762527 0.949463 Cr\n0.040875 0.237473 0.050537 Cr\n0.431337 0.634504 0.108007 Cr\n0.931337 0.365496 0.891993 Cr\n0.568663 0.365496 0.891993 Cr\n0.068663 0.634504 0.108007 Cr\n0.471246 0.708069 0.361213 Cr\n0.971246 0.291931 0.638787 Cr\n0.528754 0.291931 0.638787 Cr\n0.028754 0.708069 0.361213 Cr\n0.582066 0.977457 0.221806 N\n0.082066 0.022543 0.778194 N\n0.417934 0.022543 0.778194 N\n0.917934 0.977457 0.221806 N\n0.541818 0.247593 0.324498 N\n0.041818 0.752407 0.675502 N\n0.458182 0.752407 0.675502 N\n0.958182 0.247593 0.324498 N\n0.492841 0.913984 0.358218 N\n0.992841 0.086016 0.641782 N\n0.507159 0.086016 0.641782 N\n0.007159 0.913984 0.358218 N\n0.477404 0.111684 0.164517 N\n0.977404 0.888316 0.835483 N\n0.522596 0.888316 0.835483 N\n0.022596 0.111684 0.164517 N\n0.906263 0.847098 0.023819 N\n0.406263 0.152902 0.976181 N\n0.093737 0.152902 0.976181 N\n0.593737 0.847098 0.023819 N\n0.839869 0.721304 0.194285 N\n0.339869 0.278696 0.805715 N\n0.160131 0.278696 0.805715 N\n0.660131 0.721304 0.194285 N\n0.825424 0.061329 0.095421 N\n0.325424 0.938671 0.904579 N\n0.174576 0.938671 0.904579 N\n0.674576 0.061329 0.095421 N\n0.750000 0.521001 0.279057 N\n0.250000 0.478999 0.720943 N\n0.865538 0.450731 0.338441 N\n0.365538 0.549269 0.661559 N\n0.134462 0.549269 0.661559 N\n0.634462 0.450731 0.338441 N\n0.827055 0.395185 0.136033 N\n0.327055 0.604815 0.863967 N\n0.172945 0.604815 0.863967 N\n0.672945 0.395185 0.136033 N\n0.970952 0.580447 0.370025 N\n0.470952 0.419553 0.629975 N\n0.029048 0.419553 0.629975 N\n0.529048 0.580447 0.370025 N\n0.929308 0.344318 0.529718 N\n0.429308 0.655682 0.470282 N\n0.070692 0.655682 0.470282 N\n0.570692 0.344318 0.529718 N\n0.867271 0.302640 0.939028 N\n0.367271 0.697360 0.060972 N\n0.132729 0.697360 0.060972 N\n0.632729 0.302640 0.939028 N\n0.750000 0.283817 0.988139 N\n0.250000 0.716183 0.011861 N\n0.515578 0.269975 0.969677 N\n0.015578 0.730025 0.030323 N\n0.484422 0.730025 0.030323 N\n0.984422 0.269975 0.969677 N\n0.436184 0.423633 0.093090 N\n0.936184 0.576367 0.906910 N\n0.563816 0.576367 0.906910 N\n0.063816 0.423633 0.093090 N\n0.439722 0.667764 0.241337 N\n0.939722 0.332236 0.758663 N\n0.560278 0.332236 0.758663 N\n0.060278 0.667764 0.241337 N\n",
"nsites": 96,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.7584961869636597,
"density_atomic": 0.03970745311798505,
"volume": 2417.6821342519665,
"volume_molar": 15.166273047294334,
"formula_full": "Cr32 N64",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -850.96081985,
"energy_per_atom": -8.864175206770833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -827.85681985,
"band_gap": 0.1477999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0150739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.075000Z",
"spacegroup": 11
}
]
}