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{
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"results": [
{
"id": "mp-772822",
"created_at": "2022-09-04T14:42:22.966895Z",
"structure_string": "Li3 Cu3 Te1 O8\n1.0\n5.215802 -3.031721 0.000000\n5.215802 3.031721 0.000000\n3.453594 0.000000 4.946576\nLi Cu Te O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Te\n0.731660 0.731660 0.731660 O\n0.776241 0.227891 0.227891 O\n0.227891 0.227891 0.776241 O\n0.268340 0.268340 0.268340 O\n0.227891 0.776241 0.227891 O\n0.223759 0.772109 0.772109 O\n0.772109 0.772109 0.223759 O\n0.772109 0.223759 0.772109 O\n",
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],
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"volume": 156.43899246589032,
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"formula_full": "Li3 Cu3 Te1 O8",
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"updated_at": "2021-11-28T01:35:47.960000Z",
"spacegroup": 166
},
{
"id": "mp-752644",
"created_at": "2022-09-04T14:42:23.375191Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n5.035039 0.000000 0.000000\n0.079280 5.527972 0.000000\n0.022711 0.061642 6.226215\nLi Fe Si O\n3 2 2 8\ndirect\n0.504370 0.663341 0.244941 Li\n0.504082 0.669976 0.755508 Li\n0.004898 0.335359 0.753394 Li\n0.012591 0.834992 0.005788 Fe\n0.498215 0.165357 0.493537 Fe\n0.488786 0.164590 0.996128 Si\n0.008295 0.832195 0.503511 Si\n0.601212 0.880919 0.998976 O\n0.168561 0.165398 0.980065 O\n0.577595 0.306959 0.219823 O\n0.119390 0.703862 0.288358 O\n0.128727 0.109738 0.520373 O\n0.674996 0.851289 0.500787 O\n0.100408 0.676558 0.717828 O\n0.601953 0.308530 0.771440 O\n",
"nsites": 15,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.034421101254335,
"density_atomic": 0.08655625789371148,
"volume": 173.29769522175457,
"volume_molar": 6.95748742672657,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -110.49261184,
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"updated_at": "2021-11-28T01:35:46.892000Z",
"spacegroup": 1
},
{
"id": "mp-1177909",
"created_at": "2022-09-04T14:42:22.954041Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.946611 -0.283430 0.215366\n-0.286968 8.578178 0.070813\n3.676359 4.183878 6.168467\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.149492 0.078364 0.584770 Li\n0.578686 0.692374 0.724416 Li\n0.915928 0.972012 0.297201 Li\n0.850891 0.257946 0.824721 Li\n0.055857 0.365738 0.291830 Mn\n0.948636 0.646194 0.702025 Mn\n0.559722 0.850539 0.294400 V\n0.430234 0.151622 0.712549 V\n0.251446 0.030503 0.219194 P\n0.243787 0.452676 0.506030 P\n0.251301 0.758451 0.782644 P\n0.749272 0.252883 0.218716 P\n0.753311 0.543848 0.493306 P\n0.742885 0.970824 0.785416 P\n0.077732 0.841598 0.384958 O\n0.269160 0.111895 0.996227 O\n0.220480 0.168351 0.285082 O\n0.228221 0.493088 0.312878 O\n0.082602 0.450144 0.683635 O\n0.112453 0.792994 0.718029 O\n0.417787 0.982883 0.207798 O\n0.269268 0.258281 0.612991 O\n0.417987 0.615517 0.403091 O\n0.205493 0.553567 0.970511 O\n0.274844 0.907440 0.831150 O\n0.436884 0.805460 0.587003 O\n0.571724 0.202486 0.418142 O\n0.730387 0.105136 0.161403 O\n0.802851 0.456273 0.020615 O\n0.568881 0.388307 0.610988 O\n0.724430 0.740909 0.406892 O\n0.581801 0.025422 0.793216 O\n0.897922 0.219678 0.268884 O\n0.901656 0.540147 0.316346 O\n0.773842 0.498286 0.688659 O\n0.765302 0.828727 0.723570 O\n0.722290 0.893551 0.010412 O\n0.918779 0.158500 0.622359 O\n",
"nsites": 38,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
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"density": 2.9019288555758447,
"density_atomic": 0.08205106300226703,
"volume": 463.1262363895283,
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"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
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"updated_at": "2021-11-28T01:35:50.341000Z",
"spacegroup": 1
},
{
"id": "mp-1225806",
"created_at": "2022-09-04T14:42:22.955898Z",
"structure_string": "Gd12 Co9\n1.0\n5.663895 -9.810154 0.000000\n5.663895 9.810154 0.000000\n0.000000 0.000000 4.078591\nGd Co\n12 9\ndirect\n0.514324 0.379440 0.250828 Gd\n0.865116 0.485676 0.250828 Gd\n0.620560 0.134884 0.250828 Gd\n0.485676 0.620560 0.749172 Gd\n0.134884 0.514324 0.749172 Gd\n0.379440 0.865116 0.749172 Gd\n0.981273 0.223410 0.249849 Gd\n0.242137 0.018727 0.249849 Gd\n0.776590 0.757863 0.249849 Gd\n0.018727 0.776590 0.750151 Gd\n0.757863 0.981273 0.750151 Gd\n0.223410 0.242137 0.750151 Gd\n0.152897 0.717580 0.253730 Co\n0.564683 0.847103 0.253730 Co\n0.282420 0.435317 0.253730 Co\n0.847103 0.282420 0.746270 Co\n0.435317 0.152897 0.746270 Co\n0.717580 0.564683 0.746270 Co\n0.333333 0.666667 0.246707 Co\n0.666667 0.333333 0.753293 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 21,
"nelements": 2,
"elements": [
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],
"chemical_system": "Co-Gd",
"density": 8.85658348412904,
"density_atomic": 0.046332754922905,
"volume": 453.24306821260194,
"volume_molar": 12.997588358431289,
"formula_full": "Gd12 Co9",
"formula_reduced": "Gd4Co3",
"formula_anonymous": "A3B4",
"energy": -235.71329067,
"energy_per_atom": -11.224442412857142,
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"updated_at": "2021-11-28T01:35:47.827000Z",
"spacegroup": 147
},
{
"id": "mp-20724",
"created_at": "2022-09-04T14:42:22.970607Z",
"structure_string": "Mg2 Pb1\n1.0\n0.000000 3.458711 3.458711\n3.458711 0.000000 3.458711\n3.458711 3.458711 0.000000\nMg Pb\n2 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.133266291215764,
"density_atomic": 0.0362533741936759,
"volume": 82.75091813449257,
"volume_molar": 16.611255900838362,
"formula_full": "Mg2 Pb1",
"formula_reduced": "Mg2Pb",
"formula_anonymous": "AB2",
"energy": -7.08248644,
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"updated_at": "2021-11-28T01:35:44.196000Z",
"spacegroup": 225
},
{
"id": "mp-1215108",
"created_at": "2022-09-04T14:42:22.982483Z",
"structure_string": "Ce8 Fe56 C4\n1.0\n8.753946 0.000000 0.000000\n0.000000 8.753946 0.000000\n0.000000 0.000000 11.783319\nCe Fe C\n8 56 4\ndirect\n0.356401 0.356401 0.000000 Ce\n0.643599 0.643599 0.000000 Ce\n0.143599 0.856401 0.500000 Ce\n0.856401 0.143599 0.500000 Ce\n0.239639 0.760361 0.000000 Ce\n0.760361 0.239639 0.000000 Ce\n0.739639 0.739639 0.500000 Ce\n0.260361 0.260361 0.500000 Ce\n0.065039 0.275390 0.120098 Fe\n0.934961 0.724610 0.879902 Fe\n0.934961 0.724610 0.120098 Fe\n0.224610 0.565039 0.620098 Fe\n0.434961 0.775390 0.379902 Fe\n0.065039 0.275390 0.879902 Fe\n0.775390 0.434961 0.379902 Fe\n0.565039 0.224610 0.620098 Fe\n0.775390 0.434961 0.620098 Fe\n0.565039 0.224610 0.379902 Fe\n0.224610 0.565039 0.379902 Fe\n0.434961 0.775390 0.620098 Fe\n0.275390 0.065039 0.879902 Fe\n0.724610 0.934961 0.120098 Fe\n0.724610 0.934961 0.879902 Fe\n0.275390 0.065039 0.120098 Fe\n0.037278 0.358676 0.323662 Fe\n0.962722 0.641324 0.676338 Fe\n0.962722 0.641324 0.323662 Fe\n0.141324 0.537278 0.823662 Fe\n0.462722 0.858676 0.176338 Fe\n0.037278 0.358676 0.676338 Fe\n0.858676 0.462722 0.176338 Fe\n0.537278 0.141324 0.823662 Fe\n0.858676 0.462722 0.823662 Fe\n0.537278 0.141324 0.176338 Fe\n0.141324 0.537278 0.176338 Fe\n0.462722 0.858676 0.823662 Fe\n0.358676 0.037278 0.676338 Fe\n0.641324 0.962722 0.323662 Fe\n0.641324 0.962722 0.676338 Fe\n0.358676 0.037278 0.323662 Fe\n0.317328 0.317328 0.255054 Fe\n0.682672 0.682672 0.744946 Fe\n0.682672 0.682672 0.255054 Fe\n0.182672 0.817328 0.755054 Fe\n0.182672 0.817328 0.244946 Fe\n0.317328 0.317328 0.744946 Fe\n0.817328 0.182672 0.244946 Fe\n0.817328 0.182672 0.755054 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.097904 0.097904 0.294265 Fe\n0.902096 0.902096 0.705735 Fe\n0.902096 0.902096 0.294265 Fe\n0.402096 0.597904 0.794265 Fe\n0.402096 0.597904 0.205735 Fe\n0.097904 0.097904 0.705735 Fe\n0.597904 0.402096 0.205735 Fe\n0.597904 0.402096 0.794265 Fe\n0.000000 0.000000 0.107252 Fe\n0.000000 0.000000 0.892748 Fe\n0.500000 0.500000 0.607252 Fe\n0.500000 0.500000 0.392748 Fe\n0.124848 0.124848 0.000000 C\n0.875152 0.875152 0.000000 C\n0.375152 0.624848 0.500000 C\n0.624848 0.375152 0.500000 C\n",
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"volume": 902.9742415081151,
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"formula_full": "Ce8 Fe56 C4",
"formula_reduced": "Ce2Fe14C",
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"energy": -560.99329986,
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"updated_at": "2021-11-28T01:35:40.761000Z",
"spacegroup": 136
},
{
"id": "mp-642890",
"created_at": "2022-09-04T14:42:22.993621Z",
"structure_string": "La4 Se4\n1.0\n4.215459 0.000000 0.000000\n-0.007260 4.216235 0.000000\n-0.263346 -0.193716 35.582999\nLa Se\n4 4\ndirect\n0.544726 0.800643 0.287122 La\n0.038401 0.298534 0.214590 La\n0.961599 0.701466 0.785410 La\n0.455274 0.199357 0.712878 La\n0.045784 0.301176 0.300602 Se\n0.537701 0.797929 0.201159 Se\n0.462299 0.202071 0.798841 Se\n0.954216 0.698824 0.699398 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.288154076176761,
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"volume": 632.4296566648217,
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"formula_full": "La4 Se4",
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"energy": -49.63955847,
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"updated_at": "2021-11-28T01:35:43.442000Z",
"spacegroup": 2
},
{
"id": "mp-1245832",
"created_at": "2022-09-04T14:42:23.052155Z",
"structure_string": "Ca4 Cu4 N4\n1.0\n8.490433 -0.541015 -2.647348\n1.101327 3.675766 0.000000\n-0.320729 0.096097 6.746386\nCa Cu N\n4 4 4\ndirect\n0.514169 0.742916 0.813437 Ca\n0.485832 0.257084 0.186563 Ca\n0.107401 0.446299 0.837200 Ca\n0.892599 0.553701 0.162800 Ca\n0.728985 0.635507 0.488955 Cu\n0.271015 0.364493 0.511045 Cu\n0.188117 0.905942 0.224746 Cu\n0.811883 0.094058 0.775254 Cu\n0.805182 0.597409 0.786718 N\n0.194818 0.402591 0.213282 N\n0.358844 0.320578 0.801385 N\n0.641156 0.679422 0.198616 N\n",
"nsites": 12,
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"elements": [
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"Cu",
"N"
],
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"density": 3.700044347952328,
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"volume": 211.16543955977605,
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"formula_full": "Ca4 Cu4 N4",
"formula_reduced": "CaCuN",
"formula_anonymous": "ABC",
"energy": -64.1604936,
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"spacegroup": 12
},
{
"id": "mp-1105156",
"created_at": "2022-09-04T14:42:23.086444Z",
"structure_string": "Eu4 Si10 Pt6\n1.0\n-3.044156 5.090364 5.903736\n3.044156 -5.090364 5.903736\n3.044156 5.090364 -5.903736\nEu Si Pt\n4 10 6\ndirect\n0.104009 0.870645 0.233364 Eu\n0.895991 0.129355 0.766636 Eu\n0.637281 0.370645 0.266636 Eu\n0.362719 0.629355 0.733364 Eu\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.270135 0.020135 0.750000 Si\n0.729865 0.479865 0.750000 Si\n0.729865 0.979865 0.250000 Si\n0.270135 0.520135 0.250000 Si\n0.760753 0.611674 0.149079 Si\n0.239247 0.388326 0.850921 Si\n0.462595 0.111674 0.350921 Si\n0.537405 0.888326 0.649079 Si\n0.500000 0.750000 0.250000 Pt\n0.500000 0.250000 0.750000 Pt\n0.023320 0.635656 0.387664 Pt\n0.976680 0.364344 0.612336 Pt\n0.247992 0.135656 0.112336 Pt\n0.752008 0.864344 0.887664 Pt\n",
"nsites": 20,
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"elements": [
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"density": 9.344329137816313,
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"volume": 365.9339160251159,
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"formula_full": "Eu4 Si10 Pt6",
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},
{
"id": "mp-752985",
"created_at": "2022-09-04T14:42:23.172449Z",
"structure_string": "Li1 V3 O5 F1\n1.0\n5.116183 0.032806 -0.040788\n-2.586705 1.434864 4.678693\n2.529515 -4.442583 0.012127\nLi V O F\n1 3 5 1\ndirect\n0.860101 0.599668 0.889859 Li\n0.172623 0.439502 0.123412 V\n0.365602 0.056582 0.326802 V\n0.639003 0.965810 0.656193 V\n0.070834 0.211244 0.422139 O\n0.515750 0.759747 0.283271 O\n0.271202 0.760575 0.949476 O\n0.750702 0.237672 0.062155 O\n0.426970 0.239224 0.739098 O\n0.927210 0.729976 0.547592 F\n",
"nsites": 10,
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"elements": [
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"O",
"F"
],
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"density_atomic": 0.09389675284654547,
"volume": 106.49995550264555,
"volume_molar": 6.413577229706681,
"formula_full": "Li1 V3 O5 F1",
"formula_reduced": "LiV3O5F",
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"spacegroup": 1
},
{
"id": "mp-510426",
"created_at": "2022-09-04T14:42:23.182278Z",
"structure_string": "Ta4 Te16 Pd3\n1.0\n1.894282 10.948548 0.000000\n-1.894282 10.948548 0.000000\n0.000000 8.809254 15.820492\nTa Te Pd\n4 16 3\ndirect\n0.917219 0.917219 0.848921 Ta\n0.082781 0.082781 0.151079 Ta\n0.791837 0.791837 0.582937 Ta\n0.208163 0.208163 0.417063 Ta\n0.378972 0.378972 0.981712 Te\n0.621028 0.621028 0.018288 Te\n0.038463 0.038463 0.878818 Te\n0.961537 0.961537 0.121182 Te\n0.517549 0.517549 0.734778 Te\n0.482451 0.482451 0.265222 Te\n0.922848 0.922848 0.684525 Te\n0.077152 0.077152 0.315475 Te\n0.313752 0.313752 0.865002 Te\n0.686248 0.686248 0.134998 Te\n0.725335 0.725335 0.751885 Te\n0.274665 0.274665 0.248115 Te\n0.398516 0.398516 0.517875 Te\n0.601484 0.601484 0.482125 Te\n0.807566 0.807566 0.411620 Te\n0.192434 0.192434 0.588380 Te\n0.500000 0.500000 0.000000 Pd\n0.329031 0.329031 0.692425 Pd\n0.670969 0.670969 0.307575 Pd\n",
"nsites": 23,
"nelements": 3,
"elements": [
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"Te",
"Pd"
],
"chemical_system": "Pd-Ta-Te",
"density": 7.805559975312634,
"density_atomic": 0.035049085890213626,
"volume": 656.2225352194432,
"volume_molar": 17.182019465111065,
"formula_full": "Ta4 Te16 Pd3",
"formula_reduced": "Ta4Te16Pd3",
"formula_anonymous": "A3B4C16",
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"updated_at": "2021-11-28T01:35:39.200000Z",
"spacegroup": 12
},
{
"id": "mp-1516511",
"created_at": "2022-09-04T14:42:22.972485Z",
"structure_string": "Na1 Li1 Nb4 O12\n1.0\n0.000000 -3.860047 -3.921917\n0.000000 -3.860047 3.921917\n-7.877911 0.000000 0.000000\nNa Li Nb O\n1 1 4 12\ndirect\n0.980264 0.019736 -0.000000 Na\n0.517094 0.482906 0.500000 Li\n0.487260 0.998660 0.253489 Nb\n0.487260 0.998660 0.746511 Nb\n0.001340 0.512740 0.746511 Nb\n0.001340 0.512740 0.253489 Nb\n0.204576 0.202291 0.238679 O\n0.797709 0.795424 0.238679 O\n0.797709 0.795424 0.761321 O\n0.204576 0.202291 0.761321 O\n0.313086 0.686914 0.312401 O\n0.721410 0.278590 0.214844 O\n0.721410 0.278590 0.785156 O\n0.313086 0.686914 0.687599 O\n0.459244 0.955055 0.000000 O\n0.518528 0.081838 0.500000 O\n0.044945 0.540756 -0.000000 O\n0.918162 0.481472 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Li",
"Nb",
"O"
],
"chemical_system": "Li-Na-Nb-O",
"density": 4.132127214833848,
"density_atomic": 0.0754641089190017,
"volume": 238.5239852142167,
"volume_molar": 7.980138964423176,
"formula_full": "Na1 Li1 Nb4 O12",
"formula_reduced": "NaLiNb4O12",
"formula_anonymous": "ABC4D12",
"energy": -150.93641589,
"energy_per_atom": -8.385356438333334,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:46.915000Z",
"spacegroup": 38
}
]
}