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{
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"results": [
{
"id": "mp-1102208",
"created_at": "2022-09-04T14:41:26.472889Z",
"structure_string": "K2 Pb2 Br6 O2\n1.0\n2.343816 -9.837951 0.000000\n2.343816 9.837951 0.000000\n0.000000 0.000000 8.827185\nK Pb Br O\n2 2 6 2\ndirect\n0.572359 0.427641 0.980725 K\n0.427641 0.572359 0.480725 K\n0.176818 0.823182 0.497901 Pb\n0.823182 0.176818 0.997901 Pb\n0.608278 0.391722 0.344619 Br\n0.391722 0.608278 0.844619 Br\n0.040125 0.959875 0.662936 Br\n0.959875 0.040125 0.162936 Br\n0.724389 0.275611 0.714068 Br\n0.275611 0.724389 0.214068 Br\n0.939309 0.060691 0.362951 O\n0.060691 0.939309 0.862951 O\n",
"nsites": 12,
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"O"
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"volume": 407.08058883815204,
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"formula_full": "K2 Pb2 Br6 O2",
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"updated_at": "2021-11-28T01:35:19.749000Z",
"spacegroup": 36
},
{
"id": "mp-1029952",
"created_at": "2022-09-04T14:47:17.050455Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.730066 -2.996563 0.000000\n1.730066 2.996563 0.000000\n0.000000 0.000000 39.261307\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.329113 Te\n0.000000 0.000000 0.704804 Te\n0.333333 0.666667 0.046886 Te\n0.333333 0.666667 0.140879 Te\n0.000000 0.000000 0.234593 Te\n0.000000 0.000000 0.610204 Te\n0.000000 0.000000 0.093865 Mo\n0.000000 0.000000 0.469664 Mo\n0.333333 0.666667 0.281869 W\n0.333333 0.666667 0.657547 W\n0.333333 0.666667 0.431797 S\n0.333333 0.666667 0.507526 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.667103891851468,
"density_atomic": 0.02947816281703659,
"volume": 407.0810000772751,
"volume_molar": 20.429159026557677,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.46737874,
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"updated_at": "2021-11-28T01:38:04.844000Z",
"spacegroup": 156
},
{
"id": "mp-27369",
"created_at": "2022-09-04T14:45:57.863807Z",
"structure_string": "Rb2 Ge2 Cl6\n1.0\n7.196423 0.000000 0.000000\n0.000000 5.914370 0.000000\n0.000000 2.527296 7.970338\nRb Ge Cl\n2 2 6\ndirect\n0.750000 0.672810 0.700704 Rb\n0.250000 0.327190 0.299296 Rb\n0.750000 0.928329 0.126867 Ge\n0.250000 0.071671 0.873133 Ge\n0.750000 0.330633 0.117402 Cl\n0.250000 0.669367 0.882598 Cl\n0.492476 0.183159 0.676503 Cl\n0.992476 0.816841 0.323497 Cl\n0.007524 0.183159 0.676503 Cl\n0.507524 0.816841 0.323497 Cl\n",
"nsites": 10,
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"elements": [
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"Ge",
"Cl"
],
"chemical_system": "Cl-Ge-Rb",
"density": 2.5890971180415554,
"density_atomic": 0.029478004973676867,
"volume": 339.2359831993296,
"volume_molar": 20.429268416833583,
"formula_full": "Rb2 Ge2 Cl6",
"formula_reduced": "RbGeCl3",
"formula_anonymous": "ABC3",
"energy": -39.21218277,
"energy_per_atom": -3.921218277,
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"updated_at": "2021-11-28T01:37:10.665000Z",
"spacegroup": 11
},
{
"id": "mp-1207762",
"created_at": "2022-09-04T14:42:56.401336Z",
"structure_string": "Y8 Pt2\n1.0\n-5.535602 -5.535602 0.000000\n-5.535602 0.000000 -5.535602\n0.000000 -5.535602 -5.535602\nY Pt\n8 2\ndirect\n0.610998 0.610998 0.610998 Y\n0.167007 0.610998 0.610998 Y\n0.610998 0.167007 0.610998 Y\n0.582993 0.139002 0.139002 Y\n0.139002 0.139002 0.139002 Y\n0.610998 0.610998 0.167007 Y\n0.139002 0.582993 0.139002 Y\n0.139002 0.139002 0.582993 Y\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 10,
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"elements": [
"Y",
"Pt"
],
"chemical_system": "Pt-Y",
"density": 5.3910757856885825,
"density_atomic": 0.029476467213318473,
"volume": 339.25368083057316,
"volume_molar": 20.43033419309825,
"formula_full": "Y8 Pt2",
"formula_reduced": "Y4Pt",
"formula_anonymous": "AB4",
"energy": -64.20256652,
"energy_per_atom": -6.420256652000001,
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"updated_at": "2021-11-28T01:36:04.046000Z",
"spacegroup": 227
},
{
"id": "mp-28534",
"created_at": "2022-09-04T14:41:12.309387Z",
"structure_string": "Ca2 In2 Br6\n1.0\n2.150925 -7.194642 0.000000\n2.150925 7.194642 0.000000\n0.000000 0.000000 10.961292\nCa In Br\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.763656 0.236344 0.250000 In\n0.236344 0.763656 0.750000 In\n0.569363 0.430637 0.750000 Br\n0.430637 0.569363 0.250000 Br\n0.133229 0.866771 0.452900 Br\n0.866771 0.133229 0.547100 Br\n0.866771 0.133229 0.952900 Br\n0.133229 0.866771 0.047100 Br\n",
"nsites": 10,
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"elements": [
"Ca",
"In",
"Br"
],
"chemical_system": "Br-Ca-In",
"density": 3.8629472691645272,
"density_atomic": 0.029476356550558604,
"volume": 339.2549544869205,
"volume_molar": 20.43041089447629,
"formula_full": "Ca2 In2 Br6",
"formula_reduced": "CaInBr3",
"formula_anonymous": "ABC3",
"energy": -37.59740196,
"energy_per_atom": -3.759740196,
"energy_above_hull": null,
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"band_gap": 2.8725,
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"total_magnetization": 0.0005161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.467000Z",
"spacegroup": 63
},
{
"id": "mp-1228026",
"created_at": "2022-09-04T14:39:07.617994Z",
"structure_string": "Cs4 Re8 Os4 Se16 Cl12\n1.0\n9.116202 5.257185 0.000000\n-9.116202 5.257185 0.000000\n0.000000 0.110255 15.573432\nCs Re Os Se Cl\n4 8 4 16 12\ndirect\n0.999235 0.999363 0.499983 Cs\n0.999363 0.999235 0.999983 Cs\n0.334347 0.667362 0.249992 Cs\n0.667362 0.334347 0.749992 Cs\n0.665454 0.476915 0.318670 Re\n0.521726 0.188107 0.319404 Re\n0.476915 0.665454 0.818670 Re\n0.188107 0.521726 0.819404 Re\n0.188897 0.666324 0.681325 Re\n0.477801 0.811816 0.680681 Re\n0.666324 0.188897 0.181325 Re\n0.811816 0.477801 0.180681 Re\n0.812863 0.333610 0.320199 Os\n0.333610 0.812863 0.820199 Os\n0.334039 0.520756 0.679722 Os\n0.520756 0.334039 0.179722 Os\n0.667599 0.332482 0.449121 Se\n0.332482 0.667599 0.949121 Se\n0.334274 0.665729 0.550887 Se\n0.665729 0.334274 0.050887 Se\n0.943795 0.609252 0.317687 Se\n0.386716 0.331292 0.315172 Se\n0.670207 0.058221 0.318851 Se\n0.331292 0.386716 0.815172 Se\n0.609252 0.943795 0.817687 Se\n0.058221 0.670207 0.818851 Se\n0.058592 0.387608 0.682463 Se\n0.609716 0.665645 0.681142 Se\n0.332352 0.944708 0.684680 Se\n0.665645 0.609716 0.181142 Se\n0.387608 0.058592 0.182463 Se\n0.944708 0.332352 0.184680 Se\n0.004738 0.338395 0.406672 Cl\n0.661738 0.664440 0.405111 Cl\n0.334517 0.995389 0.407278 Cl\n0.664440 0.661738 0.905111 Cl\n0.338395 0.004738 0.906672 Cl\n0.995389 0.334517 0.907278 Cl\n0.997361 0.661905 0.594786 Cl\n0.339707 0.334742 0.592445 Cl\n0.666526 0.004373 0.593733 Cl\n0.334742 0.339707 0.092445 Cl\n0.661905 0.997361 0.094786 Cl\n0.004373 0.666526 0.093733 Cl\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Cs",
"Re",
"Os",
"Se",
"Cl"
],
"chemical_system": "Cl-Cs-Os-Re-Se",
"density": 4.973608989461077,
"density_atomic": 0.02947617660940669,
"volume": 1492.7309122567253,
"volume_molar": 20.430535614575476,
"formula_full": "Cs4 Re8 Os4 Se16 Cl12",
"formula_reduced": "CsRe2OsSe4Cl3",
"formula_anonymous": "ABC2D3E4",
"energy": -275.98291254000003,
"energy_per_atom": -6.272338921363637,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:38.079000Z",
"spacegroup": 9
},
{
"id": "mp-1029322",
"created_at": "2022-09-04T14:48:07.677368Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.726035 -2.989580 0.000000\n1.726035 2.989580 0.000000\n0.000000 0.000000 39.448007\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.329020 Te\n0.333333 0.666667 0.046941 Te\n0.333333 0.666667 0.422752 Te\n0.333333 0.666667 0.140858 Te\n0.333333 0.666667 0.516672 Te\n0.000000 0.000000 0.234622 Te\n0.000000 0.000000 0.093858 Mo\n0.000000 0.000000 0.469679 Mo\n0.333333 0.666667 0.281773 W\n0.333333 0.666667 0.657519 W\n0.000000 0.000000 0.695341 S\n0.000000 0.000000 0.619714 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.666660153657586,
"density_atomic": 0.029475854656293987,
"volume": 407.1128772999848,
"volume_molar": 20.430758769242644,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.86541041,
"energy_per_atom": -6.822117534166666,
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"updated_at": "2021-11-28T01:38:25.376000Z",
"spacegroup": 156
},
{
"id": "mp-1232190",
"created_at": "2022-09-04T14:47:09.532105Z",
"structure_string": "Pr8 Mg4 Se16\n1.0\n7.784034 0.000000 0.000000\n-0.025594 9.076084 0.000000\n-1.433676 -2.291653 13.445893\nPr Mg Se\n8 4 16\ndirect\n0.866724 0.300325 0.689473 Pr\n0.133276 0.699675 0.310527 Pr\n0.755786 0.132157 0.000664 Pr\n0.244214 0.867843 0.999336 Pr\n0.631517 0.443289 0.307788 Pr\n0.368483 0.556711 0.692212 Pr\n0.635369 0.960046 0.311725 Pr\n0.364631 0.039954 0.688275 Pr\n0.864545 0.799578 0.703283 Mg\n0.135455 0.200422 0.296717 Mg\n0.751380 0.620417 0.994155 Mg\n0.248620 0.379583 0.005845 Mg\n0.914343 0.359711 0.898112 Se\n0.085657 0.640289 0.101888 Se\n0.883992 0.838753 0.892854 Se\n0.116008 0.161247 0.107146 Se\n0.844497 0.220516 0.376218 Se\n0.155503 0.779484 0.623782 Se\n0.805407 0.719470 0.383901 Se\n0.194593 0.280530 0.616099 Se\n0.702359 0.013883 0.627589 Se\n0.297641 0.986117 0.372411 Se\n0.699173 0.550036 0.623333 Se\n0.300827 0.449964 0.376667 Se\n0.614579 0.890172 0.103354 Se\n0.385421 0.109828 0.896646 Se\n0.589950 0.412892 0.099669 Se\n0.410050 0.587108 0.900331 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "Mg-Pr-Se",
"density": 4.3488944914433265,
"density_atomic": 0.02947576935511421,
"volume": 949.9327960761724,
"volume_molar": 20.43081789468245,
"formula_full": "Pr8 Mg4 Se16",
"formula_reduced": "Pr2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -149.46960703,
"energy_per_atom": -5.338200251071428,
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"updated_at": "2021-11-28T01:37:56.377000Z",
"spacegroup": 2
},
{
"id": "mp-1208773",
"created_at": "2022-09-04T14:39:19.055274Z",
"structure_string": "Sr8 Tl4 Br20\n1.0\n8.510129 0.000000 0.000000\n0.000000 9.441692 0.000000\n0.000000 0.006626 13.511888\nSr Tl Br\n8 4 20\ndirect\n0.477003 0.999841 0.820993 Sr\n0.522997 0.000159 0.179007 Sr\n0.977003 0.000159 0.679007 Sr\n0.022997 0.999841 0.320993 Sr\n0.424946 0.751613 0.506811 Sr\n0.575054 0.248387 0.493189 Sr\n0.924946 0.248387 0.993189 Sr\n0.075054 0.751613 0.006811 Sr\n0.485190 0.508818 0.821984 Tl\n0.514810 0.491182 0.178016 Tl\n0.985190 0.491182 0.678016 Tl\n0.014810 0.508818 0.321984 Tl\n0.337920 0.462665 0.589912 Br\n0.662080 0.537335 0.410088 Br\n0.837920 0.537335 0.910088 Br\n0.162080 0.462665 0.089912 Br\n0.662017 0.781539 0.684470 Br\n0.337983 0.218461 0.315530 Br\n0.162017 0.218461 0.815530 Br\n0.837983 0.781539 0.184470 Br\n0.194418 0.773849 0.783544 Br\n0.805582 0.226151 0.216456 Br\n0.694418 0.226151 0.716456 Br\n0.305582 0.773849 0.283544 Br\n0.045028 0.783289 0.502846 Br\n0.954972 0.216711 0.497154 Br\n0.545028 0.216711 0.997154 Br\n0.454972 0.783289 0.002846 Br\n0.838731 0.957790 0.901209 Br\n0.161269 0.042210 0.098791 Br\n0.338731 0.042210 0.598791 Br\n0.661269 0.957790 0.401209 Br\n",
"nsites": 32,
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"elements": [
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"Tl",
"Br"
],
"chemical_system": "Br-Sr-Tl",
"density": 4.766772443966372,
"density_atomic": 0.029474603337665814,
"volume": 1085.6804291275046,
"volume_molar": 20.43162613932199,
"formula_full": "Sr8 Tl4 Br20",
"formula_reduced": "Sr2TlBr5",
"formula_anonymous": "AB2C5",
"energy": -124.97740998,
"energy_per_atom": -3.905544061875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:41.490000Z",
"spacegroup": 14
},
{
"id": "mp-1112069",
"created_at": "2022-09-04T14:43:14.914854Z",
"structure_string": "K2 In1 Au1 Br6\n1.0\n0.000000 5.535749 5.535749\n5.535749 0.000000 5.535749\n5.535749 5.535749 0.000000\nK In Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Au\n0.751923 0.248077 0.248077 Br\n0.248077 0.248077 0.751923 Br\n0.248077 0.751923 0.751923 Br\n0.248077 0.751923 0.248077 Br\n0.751923 0.248077 0.751923 Br\n0.751923 0.751923 0.248077 Br\n",
"nsites": 10,
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"elements": [
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"In",
"Au",
"Br"
],
"chemical_system": "Au-Br-In-K",
"density": 4.255123298593143,
"density_atomic": 0.029474119061901796,
"volume": 339.2807085768336,
"volume_molar": 20.43196184202231,
"formula_full": "K2 In1 Au1 Br6",
"formula_reduced": "K2InAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.10114993,
"energy_per_atom": -3.110114993,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:07.452000Z",
"spacegroup": 225
},
{
"id": "mp-1027278",
"created_at": "2022-09-04T14:42:08.281967Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.728990 -2.994698 0.000000\n1.728990 2.994698 0.000000\n0.000000 0.000000 39.316819\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.328707 Te\n0.000000 0.000000 0.704789 Te\n0.333333 0.666667 0.422413 Te\n0.333333 0.666667 0.516873 Te\n0.000000 0.000000 0.234765 Te\n0.000000 0.000000 0.610320 Te\n0.000000 0.000000 0.093962 Mo\n0.333333 0.666667 0.281755 Mo\n0.000000 0.000000 0.469672 W\n0.333333 0.666667 0.657584 W\n0.333333 0.666667 0.056056 S\n0.333333 0.666667 0.131852 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.666150742562463,
"density_atomic": 0.02947320488958962,
"volume": 407.1494784823547,
"volume_molar": 20.43259558151109,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.45650639,
"energy_per_atom": -6.788042199166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.91850639,
"band_gap": 0.0272999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.583000Z",
"spacegroup": 156
},
{
"id": "mp-569454",
"created_at": "2022-09-04T14:40:14.308576Z",
"structure_string": "Cd4 Hg4 As4 Br4\n1.0\n4.804863 0.000000 0.000000\n0.000000 10.212662 0.000000\n0.000000 0.000000 11.064237\nCd Hg As Br\n4 4 4 4\ndirect\n0.000000 0.280559 0.077329 Cd\n0.000000 0.280559 0.422671 Cd\n0.000000 0.719441 0.922671 Cd\n0.000000 0.719441 0.577329 Cd\n0.500000 0.259611 0.750000 Hg\n0.500000 0.740389 0.250000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.500000 0.249733 0.980038 As\n0.500000 0.750267 0.019962 As\n0.500000 0.249733 0.519962 As\n0.500000 0.750267 0.480038 As\n0.000000 0.525172 0.750000 Br\n0.000000 0.474828 0.250000 Br\n0.000000 0.075163 0.250000 Br\n0.000000 0.924837 0.750000 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cd",
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Cd-Hg",
"density": 5.723379749222309,
"density_atomic": 0.029469892036631782,
"volume": 542.9269974966863,
"volume_molar": 20.43489250830758,
"formula_full": "Cd4 Hg4 As4 Br4",
"formula_reduced": "CdHgAsBr",
"formula_anonymous": "ABCD",
"energy": -38.156971760000005,
"energy_per_atom": -2.3848107350000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.02097176,
"band_gap": 1.0028,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.285000Z",
"spacegroup": 51
}
]
}