HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density&page=156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density&page=154",
"results": [
{
"id": "mp-1096643",
"created_at": "2022-09-04T14:40:31.009098Z",
"structure_string": "Li1 Tl2 Pd1\n1.0\n-5.508908 5.904297 8.334859\n5.508908 -5.904297 8.334859\n5.508908 5.904297 -8.334859\nLi Tl Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.263325 0.263325 Tl\n0.000000 0.736675 0.736675 Tl\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Tl",
"Pd"
],
"chemical_system": "Li-Pd-Tl",
"density": 0.7995281971448454,
"density_atomic": 0.0036886549161233434,
"volume": 1084.4061293225743,
"volume_molar": 163.26115879468264,
"formula_full": "Li1 Tl2 Pd1",
"formula_reduced": "LiTl2Pd",
"formula_anonymous": "ABC2",
"energy": -7.97990497,
"energy_per_atom": -1.9949762425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.97990497,
"band_gap": 0.0078999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.447000Z",
"spacegroup": 71
},
{
"id": "mp-1097499",
"created_at": "2022-09-04T14:46:16.929396Z",
"structure_string": "Nb1 Cr2 W1\n1.0\n-5.138344 5.215197 7.376809\n5.138344 -5.215197 7.376809\n5.138344 5.215197 -7.376809\nNb Cr W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.221584 0.221584 Cr\n0.000000 0.778416 0.778416 Cr\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"W"
],
"chemical_system": "Cr-Nb-W",
"density": 0.7995646020578947,
"density_atomic": 0.005058684183746255,
"volume": 790.7194548440388,
"volume_molar": 119.04559646853163,
"formula_full": "Nb1 Cr2 W1",
"formula_reduced": "NbCr2W",
"formula_anonymous": "ABC2",
"energy": -24.43818532,
"energy_per_atom": -6.10954633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.43818532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.2298045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.036000Z",
"spacegroup": 71
},
{
"id": "mp-1096025",
"created_at": "2022-09-04T14:42:48.489376Z",
"structure_string": "Ca1 Pd1 Au2\n1.0\n-5.259576 6.144988 8.679319\n5.259576 -6.144988 8.679319\n5.259576 6.144988 -8.679319\nCa Pd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Pd\n0.000000 0.251209 0.251209 Au\n0.000000 0.748791 0.748791 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Pd",
"Au"
],
"chemical_system": "Au-Ca-Pd",
"density": 0.7997827724991344,
"density_atomic": 0.003564860790887509,
"volume": 1122.0634506191077,
"volume_molar": 168.9306010319894,
"formula_full": "Ca1 Pd1 Au2",
"formula_reduced": "CaPdAu2",
"formula_anonymous": "ABC2",
"energy": -9.93173782,
"energy_per_atom": -2.482934455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.93173782,
"band_gap": 1.1917999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.353000Z",
"spacegroup": 71
},
{
"id": "mp-1096624",
"created_at": "2022-09-04T14:40:26.049740Z",
"structure_string": "Li1 Sn2 Ir1\n1.0\n-5.305398 5.559124 7.681842\n5.305398 -5.559124 7.681842\n5.305398 5.559124 -7.681842\nLi Sn Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.263504 0.263504 Sn\n0.000000 0.736496 0.736496 Sn\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Sn",
"Ir"
],
"chemical_system": "Ir-Li-Sn",
"density": 0.7999470700527492,
"density_atomic": 0.0044137761023890585,
"volume": 906.2534907094421,
"volume_molar": 136.4396521323403,
"formula_full": "Li1 Sn2 Ir1",
"formula_reduced": "LiSn2Ir",
"formula_anonymous": "ABC2",
"energy": -11.61477067,
"energy_per_atom": -2.9036926675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.61477067,
"band_gap": 0.2597,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6333839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.154000Z",
"spacegroup": 71
},
{
"id": "mp-1096485",
"created_at": "2022-09-04T14:47:09.704463Z",
"structure_string": "Ti2 Nb1 Pt1\n1.0\n-4.648099 5.504962 7.777895\n4.648099 -5.504962 7.777895\n4.648099 5.504962 -7.777895\nTi Nb Pt\n2 1 1\ndirect\n0.000000 0.242777 0.242777 Ti\n0.000000 0.757223 0.757223 Ti\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"Pt"
],
"chemical_system": "Nb-Pt-Ti",
"density": 0.800417781890706,
"density_atomic": 0.005024677922230094,
"volume": 796.0709247259945,
"volume_molar": 119.85127909108259,
"formula_full": "Ti2 Nb1 Pt1",
"formula_reduced": "Ti2NbPt",
"formula_anonymous": "ABC2",
"energy": -20.07983433,
"energy_per_atom": -5.0199585825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.07983433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0713588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.112000Z",
"spacegroup": 71
},
{
"id": "mp-1211794",
"created_at": "2022-09-04T14:41:00.343276Z",
"structure_string": "K2 Na1 O2\n1.0\n4.548084 0.000000 0.000000\n0.000000 4.548084 0.000000\n0.000000 0.000000 13.357015\nK Na O\n2 1 2\ndirect\n0.500000 0.500000 0.663331 K\n0.500000 0.500000 0.336669 K\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.162925 O\n0.500000 0.500000 0.837075 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Na",
"O"
],
"chemical_system": "K-Na-O",
"density": 0.800458086539772,
"density_atomic": 0.018096877067274548,
"volume": 276.2907645011161,
"volume_molar": 33.27723749027464,
"formula_full": "K2 Na1 O2",
"formula_reduced": "K2NaO2",
"formula_anonymous": "AB2C2",
"energy": -15.44426203,
"energy_per_atom": -3.088852406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.07026203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5572736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.980000Z",
"spacegroup": 123
},
{
"id": "mp-1180984",
"created_at": "2022-09-04T14:43:13.204197Z",
"structure_string": "K3 B12 H12 Br1\n1.0\n7.035162 4.304591 3.630406\n-5.483064 6.347049 6.295010\n-3.193663 -7.279918 3.636943\nK B H Br\n3 12 12 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.840888 0.591362 0.000000 B\n0.080489 0.557048 0.888059 B\n0.192430 0.557048 0.111941 B\n0.159112 0.408638 0.000000 B\n0.919511 0.442952 0.111941 B\n0.807570 0.442952 0.888059 B\n0.044940 0.577172 0.189500 B\n0.855439 0.577172 0.810500 B\n0.005068 0.332750 0.000000 B\n0.955060 0.422828 0.810500 B\n0.144561 0.422828 0.189500 B\n0.994932 0.667250 0.000000 B\n0.750497 0.385027 0.000000 H\n0.160601 0.898499 0.657433 H\n0.503168 0.898500 0.342567 H\n0.249503 0.614973 0.000000 H\n0.839399 0.101501 0.342567 H\n0.496832 0.101500 0.657433 H\n0.163598 0.891253 0.572450 H\n0.591148 0.891253 0.427550 H\n0.010374 0.781381 0.000000 H\n0.836402 0.108747 0.427550 H\n0.408852 0.108747 0.572450 H\n0.989626 0.218619 0.000000 H\n0.000000 0.000000 0.000000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H-K",
"density": 0.8012588418761337,
"density_atomic": 0.03985185418834763,
"volume": 702.6021892900276,
"volume_molar": 15.111318864959681,
"formula_full": "K3 B12 H12 Br1",
"formula_reduced": "K3B12H12Br",
"formula_anonymous": "AB3C12D12",
"energy": -116.31529846,
"energy_per_atom": -4.154117802142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.78129846000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2912975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.146000Z",
"spacegroup": 12
},
{
"id": "mp-1194655",
"created_at": "2022-09-04T14:46:12.731949Z",
"structure_string": "Al4 B8 H72 C16 N4\n1.0\n-4.617502 -6.931202 0.000000\n-4.617502 6.931202 0.000000\n0.992084 0.000000 -16.671160\nAl B H C N\n4 8 72 16 4\ndirect\n0.756061 0.515780 0.295272 Al\n0.484220 0.243939 0.204728 Al\n0.243939 0.484220 0.704728 Al\n0.515780 0.756061 0.795272 Al\n0.728221 0.737955 0.361039 B\n0.262045 0.271779 0.138961 B\n0.271779 0.262045 0.638961 B\n0.737955 0.728221 0.861039 B\n0.034421 0.562456 0.316296 B\n0.437543 0.965579 0.183704 B\n0.965579 0.437544 0.683704 B\n0.562456 0.034421 0.816296 B\n0.779675 0.632146 0.394212 H\n0.367854 0.220325 0.105788 H\n0.220325 0.367854 0.605788 H\n0.632146 0.779675 0.894212 H\n0.851427 0.874033 0.357598 H\n0.125967 0.148573 0.142402 H\n0.148573 0.125967 0.642402 H\n0.874033 0.851427 0.857598 H\n0.674722 0.685952 0.289299 H\n0.314048 0.325278 0.210701 H\n0.325278 0.314048 0.710701 H\n0.685952 0.674722 0.789299 H\n0.601098 0.736571 0.393807 H\n0.263429 0.398902 0.106193 H\n0.398902 0.263429 0.606193 H\n0.736571 0.601098 0.893807 H\n0.982541 0.667378 0.282538 H\n0.332622 0.017459 0.217462 H\n0.017459 0.332622 0.717462 H\n0.667378 0.982541 0.782538 H\n0.906955 0.421551 0.327103 H\n0.578449 0.093045 0.172897 H\n0.093045 0.578449 0.672897 H\n0.421551 0.906955 0.827103 H\n0.123511 0.523139 0.270640 H\n0.476861 0.876489 0.229360 H\n0.876489 0.476861 0.729360 H\n0.523139 0.123511 0.770640 H\n0.094631 0.624612 0.382058 H\n0.375388 0.905369 0.117942 H\n0.905369 0.375388 0.617942 H\n0.624612 0.094631 0.882058 H\n0.477438 0.394744 0.426679 H\n0.605256 0.522562 0.073321 H\n0.522562 0.605256 0.573321 H\n0.394744 0.477438 0.926679 H\n0.389918 0.443761 0.338433 H\n0.556239 0.610082 0.161567 H\n0.610082 0.556239 0.661567 H\n0.443761 0.389918 0.838433 H\n0.264800 0.080414 0.410131 H\n0.919586 0.735200 0.089869 H\n0.735200 0.919586 0.589869 H\n0.080414 0.264800 0.910131 H\n0.178901 0.126990 0.319088 H\n0.873010 0.821099 0.180912 H\n0.821099 0.873010 0.680912 H\n0.126990 0.178901 0.819088 H\n0.163772 0.232188 0.410800 H\n0.767812 0.836228 0.089200 H\n0.836228 0.767812 0.589200 H\n0.232188 0.163772 0.910800 H\n0.704043 0.149145 0.323634 H\n0.850855 0.295957 0.176366 H\n0.295957 0.850855 0.676366 H\n0.149145 0.704043 0.823634 H\n0.494363 0.047095 0.357930 H\n0.952905 0.505637 0.142070 H\n0.505637 0.952905 0.642070 H\n0.047095 0.494363 0.857930 H\n0.581898 0.219514 0.488855 H\n0.780486 0.418102 0.011145 H\n0.418102 0.780486 0.511145 H\n0.219514 0.581898 0.988855 H\n0.728275 0.119757 0.464214 H\n0.880244 0.271725 0.035786 H\n0.271725 0.880243 0.535786 H\n0.119757 0.728275 0.964214 H\n0.789824 0.346430 0.453773 H\n0.653570 0.210176 0.046227 H\n0.210176 0.653570 0.546227 H\n0.346430 0.789824 0.953773 H\n0.418840 0.340064 0.367125 C\n0.659936 0.581160 0.132875 C\n0.581160 0.659936 0.632875 C\n0.340064 0.418840 0.867125 C\n0.248169 0.184922 0.376583 C\n0.815078 0.751831 0.123417 C\n0.751831 0.815078 0.623417 C\n0.184922 0.248169 0.876583 C\n0.606613 0.172225 0.360083 C\n0.827775 0.393387 0.139917 C\n0.393387 0.827775 0.639917 C\n0.172225 0.606613 0.860083 C\n0.679891 0.219449 0.446475 C\n0.780551 0.320109 0.053525 C\n0.320109 0.780551 0.553525 C\n0.219449 0.679891 0.946475 C\n0.553083 0.304378 0.319953 N\n0.695622 0.446917 0.180047 N\n0.446917 0.695622 0.680047 N\n0.304378 0.553083 0.819953 N\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Al",
"B",
"H",
"C",
"N"
],
"chemical_system": "Al-B-C-H-N",
"density": 0.801677807106295,
"density_atomic": 0.09745898316253246,
"volume": 1067.1155867341554,
"volume_molar": 6.1791541062529545,
"formula_full": "Al4 B8 H72 C16 N4",
"formula_reduced": "AlB2H18C4N",
"formula_anonymous": "ABC2D4E18",
"energy": -512.53297375,
"energy_per_atom": -4.928201670673077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.08897375,
"band_gap": 5.5447,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2152251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.024000Z",
"spacegroup": 15
},
{
"id": "mp-977122",
"created_at": "2022-09-04T14:42:09.798342Z",
"structure_string": "Li5 Mg1\n1.0\n1.561705 -7.857905 0.000000\n1.561705 7.857905 0.000000\n0.000000 0.000000 4.978075\nLi Mg\n5 1\ndirect\n0.000833 0.999167 0.500000 Li\n0.666979 0.333021 0.500000 Li\n0.333584 0.666416 0.500000 Li\n0.555024 0.444976 0.000000 Li\n0.889088 0.110912 0.000000 Li\n0.221150 0.778850 0.000000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 0.8020057948320539,
"density_atomic": 0.049108203238265195,
"volume": 122.17917994044608,
"volume_molar": 12.263003659045578,
"formula_full": "Li5 Mg1",
"formula_reduced": "Li5Mg",
"formula_anonymous": "AB5",
"energy": -11.20629155,
"energy_per_atom": -1.8677152583333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.20629155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0120748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.721000Z",
"spacegroup": 38
},
{
"id": "mp-1095782",
"created_at": "2022-09-04T14:42:46.944137Z",
"structure_string": "Mn1 As1 Ru2\n1.0\n-4.826313 5.044508 7.053682\n4.826313 -5.044508 7.053682\n4.826313 5.044508 -7.053682\nMn As Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 As\n0.000000 0.269067 0.269067 Ru\n0.000000 0.730933 0.730933 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"As",
"Ru"
],
"chemical_system": "As-Mn-Ru",
"density": 0.8025582252505995,
"density_atomic": 0.0058230406869563,
"volume": 686.9263354041234,
"volume_molar": 103.41917708886507,
"formula_full": "Mn1 As1 Ru2",
"formula_reduced": "MnAsRu2",
"formula_anonymous": "ABC2",
"energy": -20.34016024,
"energy_per_atom": -5.08504006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.34016024,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0001935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.767000Z",
"spacegroup": 71
},
{
"id": "mp-1097443",
"created_at": "2022-09-04T14:41:34.235151Z",
"structure_string": "Nb2 V1 Ru1\n1.0\n-4.450535 5.277917 7.437503\n4.450535 -5.277917 7.437503\n4.450535 5.277917 -7.437503\nNb V Ru\n2 1 1\ndirect\n0.000000 0.248697 0.248697 Nb\n0.000000 0.751303 0.751303 Nb\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"V",
"Ru"
],
"chemical_system": "Nb-Ru-V",
"density": 0.8027457395692509,
"density_atomic": 0.005723979491404132,
"volume": 698.8145233586034,
"volume_molar": 105.20898561994545,
"formula_full": "Nb2 V1 Ru1",
"formula_reduced": "Nb2VRu",
"formula_anonymous": "ABC2",
"energy": -22.58675729,
"energy_per_atom": -5.6466893225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.58675729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9807103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.660000Z",
"spacegroup": 71
},
{
"id": "mp-1199409",
"created_at": "2022-09-04T14:39:35.247946Z",
"structure_string": "Si8 B4 P4 H112 C36\n1.0\n15.846284 0.000000 0.000000\n0.000000 9.431222 0.000000\n0.000000 3.990554 12.968297\nSi B P H C\n8 4 4 112 36\ndirect\n0.362307 0.192111 0.812996 Si\n0.862307 0.807889 0.687004 Si\n0.637693 0.807889 0.187004 Si\n0.137693 0.192111 0.312996 Si\n0.222008 0.455360 0.762670 Si\n0.722008 0.544640 0.737330 Si\n0.777992 0.544640 0.237330 Si\n0.277992 0.455360 0.262670 Si\n0.169302 0.045446 0.704387 B\n0.669302 0.954554 0.795613 B\n0.830698 0.954554 0.295613 B\n0.330698 0.045446 0.204387 B\n0.167635 0.114272 0.824036 P\n0.667635 0.885728 0.675964 P\n0.832365 0.885728 0.175964 P\n0.332365 0.114272 0.324036 P\n0.108746 0.961783 0.715142 H\n0.608746 0.038217 0.784858 H\n0.891254 0.038217 0.284858 H\n0.391254 0.961783 0.215142 H\n0.236001 0.981169 0.705097 H\n0.736001 0.018831 0.794903 H\n0.763999 0.018831 0.294903 H\n0.263999 0.981169 0.205097 H\n0.161120 0.154380 0.630017 H\n0.661120 0.845620 0.869983 H\n0.838880 0.845620 0.369983 H\n0.338880 0.154380 0.130017 H\n0.248386 0.247256 0.915497 H\n0.748386 0.752744 0.584503 H\n0.751614 0.752744 0.084503 H\n0.251614 0.247256 0.415497 H\n0.166651 0.992770 0.012580 H\n0.666651 0.007230 0.487420 H\n0.833349 0.007230 0.987420 H\n0.333349 0.992770 0.512580 H\n0.226966 0.890340 0.944876 H\n0.726966 0.109660 0.555124 H\n0.773034 0.109660 0.055124 H\n0.273034 0.890340 0.444876 H\n0.114880 0.890626 0.937791 H\n0.614880 0.109374 0.562209 H\n0.885120 0.109374 0.062209 H\n0.385120 0.890626 0.437791 H\n0.018550 0.096263 0.839067 H\n0.518550 0.903737 0.660933 H\n0.981450 0.903737 0.160933 H\n0.481450 0.096263 0.339067 H\n0.047313 0.280822 0.770366 H\n0.547313 0.719178 0.729634 H\n0.952687 0.719178 0.229634 H\n0.452687 0.280822 0.270366 H\n0.056200 0.218333 0.908724 H\n0.556200 0.781667 0.591276 H\n0.943800 0.781667 0.091276 H\n0.443800 0.218333 0.408724 H\n0.455468 0.193306 0.666725 H\n0.955468 0.806694 0.833275 H\n0.544532 0.806694 0.333275 H\n0.044532 0.193306 0.166725 H\n0.393054 0.356554 0.633326 H\n0.893054 0.643446 0.866674 H\n0.606946 0.643446 0.366674 H\n0.106946 0.356554 0.133326 H\n0.347468 0.184356 0.631393 H\n0.847468 0.815644 0.868607 H\n0.652532 0.815644 0.368607 H\n0.152532 0.184356 0.131393 H\n0.424407 0.255931 0.963739 H\n0.924407 0.744069 0.536261 H\n0.575593 0.744069 0.036261 H\n0.075593 0.255931 0.463739 H\n0.442670 0.404883 0.849130 H\n0.942670 0.595117 0.650870 H\n0.557330 0.595117 0.150870 H\n0.057330 0.404883 0.349130 H\n0.501217 0.237237 0.873352 H\n0.001217 0.762763 0.626648 H\n0.498783 0.762763 0.126648 H\n0.998783 0.237237 0.373352 H\n0.448909 0.969664 0.863374 H\n0.948909 0.030336 0.636626 H\n0.551091 0.030336 0.136626 H\n0.051091 0.969664 0.363374 H\n0.343999 0.917411 0.841425 H\n0.843999 0.082589 0.658575 H\n0.656001 0.082589 0.158575 H\n0.156001 0.917411 0.341425 H\n0.370648 0.959331 0.958761 H\n0.870648 0.040669 0.541239 H\n0.629352 0.040669 0.041239 H\n0.129352 0.959331 0.458761 H\n0.163530 0.516906 0.917132 H\n0.663530 0.483094 0.582868 H\n0.836470 0.483094 0.082868 H\n0.336470 0.516906 0.417132 H\n0.079276 0.484526 0.839441 H\n0.579276 0.515474 0.660559 H\n0.920724 0.515474 0.160559 H\n0.420724 0.484526 0.339441 H\n0.138260 0.651957 0.799192 H\n0.638260 0.348043 0.700808 H\n0.861740 0.348043 0.200808 H\n0.361740 0.651957 0.299192 H\n0.368378 0.556314 0.707503 H\n0.868378 0.443686 0.792497 H\n0.631622 0.443686 0.292497 H\n0.131622 0.556314 0.207503 H\n0.339004 0.584650 0.827554 H\n0.839004 0.415350 0.672446 H\n0.660996 0.415350 0.172446 H\n0.160996 0.584650 0.327554 H\n0.292560 0.693831 0.711004 H\n0.792560 0.306169 0.788996 H\n0.707440 0.306169 0.288996 H\n0.207440 0.693831 0.211004 H\n0.173804 0.600603 0.588497 H\n0.673804 0.399397 0.911503 H\n0.826196 0.399397 0.411503 H\n0.326196 0.600603 0.088497 H\n0.122321 0.425449 0.625866 H\n0.622321 0.574551 0.874134 H\n0.877679 0.574551 0.374134 H\n0.377679 0.425449 0.125866 H\n0.228401 0.437864 0.583149 H\n0.728401 0.562136 0.916851 H\n0.771599 0.562136 0.416851 H\n0.271599 0.437864 0.083149 H\n0.248004 0.250278 0.833231 C\n0.748004 0.749722 0.666769 C\n0.751996 0.749722 0.166769 C\n0.251996 0.250278 0.333231 C\n0.170234 0.958193 0.942009 C\n0.670234 0.041807 0.557991 C\n0.829766 0.041807 0.057991 C\n0.329766 0.958193 0.442009 C\n0.062707 0.186566 0.837504 C\n0.562707 0.813434 0.662496 C\n0.937293 0.813434 0.162496 C\n0.437293 0.186566 0.337504 C\n0.391598 0.236777 0.672366 C\n0.891598 0.763223 0.827634 C\n0.608402 0.763223 0.327634 C\n0.108402 0.236777 0.172366 C\n0.438802 0.283887 0.880860 C\n0.938802 0.716113 0.619140 C\n0.561198 0.716113 0.119140 C\n0.061198 0.283887 0.380860 C\n0.381665 0.989084 0.875113 C\n0.881665 0.010916 0.624887 C\n0.618335 0.010916 0.124887 C\n0.118335 0.989084 0.375113 C\n0.142759 0.531870 0.837335 C\n0.642759 0.468130 0.662665 C\n0.857241 0.468130 0.162665 C\n0.357241 0.531870 0.337335 C\n0.315594 0.581907 0.751881 C\n0.815594 0.418093 0.748119 C\n0.684406 0.418093 0.248119 C\n0.184406 0.581907 0.251881 C\n0.182745 0.481451 0.627674 C\n0.682745 0.518549 0.872326 C\n0.817255 0.518549 0.372326 C\n0.317255 0.481451 0.127674 C\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Si",
"density": 0.8028890567861128,
"density_atomic": 0.08461853399247089,
"volume": 1938.1096819119111,
"volume_molar": 7.116810556580704,
"formula_full": "Si8 B4 P4 H112 C36",
"formula_reduced": "Si2BPH28C9",
"formula_anonymous": "ABC2D9E28",
"energy": -836.37869655,
"energy_per_atom": -5.099870100914634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.37869655,
"band_gap": 5.16,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.280000Z",
"spacegroup": 14
}
]
}