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{
"id": "mp-29259",
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{
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{
"id": "mp-1247287",
"created_at": "2022-09-04T14:39:26.285726Z",
"structure_string": "Ba8 Ir4 N12\n1.0\n6.734060 -0.083312 0.090393\n-10.685768 5.536930 -0.001405\n-0.175943 -0.342900 12.990068\nBa Ir N\n8 4 12\ndirect\n0.500001 0.058974 0.856860 Ba\n0.499996 0.558976 0.643090 Ba\n0.500018 0.941014 0.143121 Ba\n0.499999 0.440999 0.356922 Ba\n0.499997 0.862820 0.578914 Ba\n0.499969 0.362798 0.921019 Ba\n0.500010 0.137167 0.421127 Ba\n0.500023 0.637183 0.078937 Ba\n0.500063 0.241528 0.662769 Ir\n0.499919 0.741415 0.837273 Ir\n0.500021 0.758419 0.337139 Ir\n0.499990 0.258456 0.162806 Ir\n0.000026 0.512067 0.750017 N\n0.999966 0.487949 0.249998 N\n0.499999 0.077240 0.637966 N\n0.500010 0.577345 0.862037 N\n0.500018 0.922795 0.362039 N\n0.499996 0.422682 0.137961 N\n0.499985 0.161463 0.048792 N\n0.499982 0.661398 0.451312 N\n0.500040 0.838614 0.951217 N\n0.499979 0.338651 0.548669 N\n0.999974 0.012051 0.750017 N\n0.000019 0.987995 0.250000 N\n",
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"density": 7.143148536649397,
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"formula_full": "Ba8 Ir4 N12",
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},
{
"id": "mp-1214402",
"created_at": "2022-09-04T14:39:26.298521Z",
"structure_string": "Ba2 Nd2 Cu2 Te6\n1.0\n2.249689 -7.526723 0.000000\n2.249689 7.526723 0.000000\n0.000000 0.000000 11.723087\nBa Nd Cu Te\n2 2 2 6\ndirect\n0.252281 0.747719 0.250000 Ba\n0.747719 0.252281 0.750000 Ba\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.534272 0.465728 0.250000 Cu\n0.465728 0.534272 0.750000 Cu\n0.639500 0.360500 0.067218 Te\n0.360500 0.639500 0.932782 Te\n0.360500 0.639500 0.567218 Te\n0.639500 0.360500 0.432782 Te\n0.929796 0.070204 0.250000 Te\n0.070204 0.929796 0.750000 Te\n",
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"volume": 397.00904543399395,
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{
"id": "mp-1176351",
"created_at": "2022-09-04T14:39:26.147869Z",
"structure_string": "Na3 Li3 Fe2 P2 C2 O14\n1.0\n5.057374 0.000000 0.000000\n0.070527 6.785290 0.000000\n0.427685 0.124178 8.657767\nNa Li Fe P C O\n3 3 2 2 2 14\ndirect\n0.746978 0.995413 0.738893 Na\n0.747085 0.502719 0.739083 Na\n0.254472 0.499805 0.258478 Na\n0.241159 0.763043 0.908090 Li\n0.243651 0.022167 0.277679 Li\n0.753425 0.232811 0.095580 Li\n0.226674 0.248496 0.648962 Fe\n0.784634 0.757873 0.345667 Fe\n0.292203 0.754726 0.589676 P\n0.718678 0.247479 0.402731 P\n0.274738 0.238428 0.957733 C\n0.710881 0.753196 0.048682 C\n0.637624 0.746025 0.908524 O\n0.028598 0.244177 0.921757 O\n0.459181 0.248750 0.846550 O\n0.212036 0.930014 0.697644 O\n0.207214 0.566041 0.682137 O\n0.599606 0.751871 0.561135 O\n0.844136 0.250944 0.562519 O\n0.166248 0.772064 0.430351 O\n0.411593 0.224086 0.430447 O\n0.776007 0.437077 0.305261 O\n0.829816 0.074662 0.301585 O\n0.529554 0.767203 0.160644 O\n0.959184 0.747722 0.081274 O\n0.344627 0.223209 0.098919 O\n",
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"formula_full": "Na3 Li3 Fe2 P2 C2 O14",
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{
"id": "mp-568266",
"created_at": "2022-09-04T14:39:26.150885Z",
"structure_string": "Tm4 Ni2 As4\n1.0\n2.043323 -3.539140 0.000000\n2.043323 3.539140 0.000000\n0.000000 0.000000 13.806781\nTm Ni As\n4 2 4\ndirect\n0.333333 0.666667 0.880492 Tm\n0.666667 0.333333 0.380492 Tm\n0.666667 0.333333 0.115694 Tm\n0.333333 0.666667 0.615694 Tm\n0.000000 0.000000 0.734655 Ni\n0.000000 0.000000 0.234655 Ni\n0.000000 0.000000 0.500185 As\n0.000000 0.000000 0.000185 As\n0.666667 0.333333 0.752643 As\n0.333333 0.666667 0.252643 As\n",
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"volume": 199.69040512004406,
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{
"id": "mp-1077991",
"created_at": "2022-09-04T14:39:26.156000Z",
"structure_string": "Cs2 Tm1 Cl4\n1.0\n-2.660311 2.660311 8.713719\n2.660311 -2.660311 8.713719\n2.660311 2.660311 -8.713719\nCs Tm Cl\n2 1 4\ndirect\n0.642586 0.642586 0.000000 Cs\n0.357414 0.357414 0.000000 Cs\n0.000000 0.000000 0.000000 Tm\n0.845522 0.845522 0.000000 Cl\n0.154478 0.154478 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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{
"id": "mp-1194999",
"created_at": "2022-09-04T14:39:26.157414Z",
"structure_string": "Na2 Co4 As6 O20\n1.0\n6.604064 -0.031392 -2.218256\n-2.313430 7.160481 -2.398398\n-0.045604 0.051831 8.835708\nNa Co As O\n2 4 6 20\ndirect\n0.254461 0.304699 0.450901 Na\n0.745416 0.695256 0.549044 Na\n0.889201 0.167933 0.061068 Co\n0.111684 0.832486 0.938837 Co\n0.547920 0.351478 0.862735 Co\n0.452097 0.648707 0.137535 Co\n0.985864 0.624064 0.206571 As\n0.014094 0.375795 0.793498 As\n0.546305 0.744640 0.833686 As\n0.453473 0.255296 0.166192 As\n0.235821 0.924447 0.620718 As\n0.764196 0.075516 0.379177 As\n0.156377 0.712744 0.125667 O\n0.843180 0.287139 0.874193 O\n0.434135 0.801984 0.980993 O\n0.565783 0.198054 0.019003 O\n0.726192 0.600440 0.084219 O\n0.273805 0.399481 0.915739 O\n0.377402 0.125705 0.627821 O\n0.622390 0.874252 0.372054 O\n0.397688 0.777020 0.638794 O\n0.602211 0.222885 0.361089 O\n0.520637 0.518079 0.724948 O\n0.479123 0.481818 0.275018 O\n0.023873 0.436248 0.252460 O\n0.976745 0.563563 0.747491 O\n0.091289 0.920554 0.740857 O\n0.909168 0.079852 0.259544 O\n0.796793 0.890831 0.897271 O\n0.202894 0.109191 0.102846 O\n0.028980 0.798348 0.409908 O\n0.970804 0.201494 0.590123 O\n",
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{
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"created_at": "2022-09-04T14:39:26.185789Z",
"structure_string": "K8 Hg4 Cl16 O4\n1.0\n8.018595 0.000000 0.000000\n0.000000 8.434821 0.000000\n0.000000 0.000000 12.457727\nK Hg Cl O\n8 4 16 4\ndirect\n0.590716 0.000000 0.165548 K\n0.409284 0.000000 0.834452 K\n0.090716 0.000000 0.334452 K\n0.909284 0.000000 0.665548 K\n0.593261 0.500000 0.172618 K\n0.406739 0.500000 0.827382 K\n0.093261 0.500000 0.327382 K\n0.906739 0.500000 0.672618 K\n0.500000 0.245367 0.500000 Hg\n0.000000 0.754633 0.000000 Hg\n0.500000 0.754633 0.500000 Hg\n0.000000 0.245367 0.000000 Hg\n0.733544 0.000000 0.440009 Cl\n0.266456 0.000000 0.559991 Cl\n0.233544 0.000000 0.059991 Cl\n0.766456 0.000000 0.940009 Cl\n0.747413 0.500000 0.445303 Cl\n0.252587 0.500000 0.554697 Cl\n0.247413 0.500000 0.054697 Cl\n0.752587 0.500000 0.945303 Cl\n0.394116 0.250564 0.315177 Cl\n0.605884 0.250564 0.684823 Cl\n0.894116 0.749436 0.184823 Cl\n0.105884 0.749436 0.815177 Cl\n0.605884 0.749436 0.684823 Cl\n0.394116 0.749436 0.315177 Cl\n0.105884 0.250564 0.815177 Cl\n0.894116 0.250564 0.184823 Cl\n0.500000 0.268035 0.000000 O\n0.000000 0.731965 0.500000 O\n0.500000 0.731965 0.000000 O\n0.000000 0.268035 0.500000 O\n",
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{
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"structure_string": "Y5 Mg1\n1.0\n1.795227 -9.296788 0.000000\n1.795227 9.296788 0.000000\n0.000000 0.000000 5.632970\nY Mg\n5 1\ndirect\n0.000007 0.999993 0.000000 Y\n0.330272 0.669728 0.000000 Y\n0.667680 0.332320 0.000000 Y\n0.113002 0.886998 0.500000 Y\n0.445204 0.554796 0.500000 Y\n0.777168 0.222832 0.500000 Mg\n",
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{
"id": "mp-983607",
"created_at": "2022-09-04T14:39:26.200046Z",
"structure_string": "V6 Cd2\n1.0\n2.827841 -4.897964 0.000000\n2.827841 4.897964 0.000000\n0.000000 0.000000 4.485406\nV Cd\n6 2\ndirect\n0.151000 0.302000 0.250000 V\n0.698000 0.849000 0.250000 V\n0.151000 0.849000 0.250000 V\n0.849000 0.698000 0.750000 V\n0.302000 0.151000 0.750000 V\n0.849000 0.151000 0.750000 V\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
"Cd"
],
"chemical_system": "Cd-V",
"density": 7.089382570787456,
"density_atomic": 0.064385438235118,
"volume": 124.25169757773784,
"volume_molar": 9.353265156026104,
"formula_full": "V6 Cd2",
"formula_reduced": "V3Cd",
"formula_anonymous": "AB3",
"energy": -53.68694816,
"energy_per_atom": -6.71086852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.68694816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7194568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.501000Z",
"spacegroup": 194
},
{
"id": "mp-1194683",
"created_at": "2022-09-04T14:39:25.835015Z",
"structure_string": "Hg4 As8 H4 F52\n1.0\n9.731541 0.000000 0.000000\n0.000000 9.775172 0.000000\n-2.464488 0.000000 10.647515\nHg As H F\n4 8 4 52\ndirect\n0.251205 0.832649 0.514920 Hg\n0.748795 0.332649 0.985080 Hg\n0.748795 0.167351 0.485080 Hg\n0.251205 0.667351 0.014920 Hg\n0.509575 0.835017 0.322613 As\n0.490425 0.335017 0.177387 As\n0.490425 0.164983 0.677387 As\n0.509575 0.664983 0.822613 As\n0.004301 0.139941 0.303248 As\n0.995699 0.639941 0.196752 As\n0.995699 0.860059 0.696752 As\n0.004301 0.360059 0.803248 As\n0.204723 0.524497 0.575717 H\n0.795277 0.024497 0.924283 H\n0.795277 0.475503 0.424283 H\n0.204723 0.975503 0.075717 H\n0.248669 0.573225 0.520090 F\n0.751331 0.073225 0.979910 F\n0.751331 0.426775 0.479910 F\n0.248669 0.926775 0.020090 F\n0.400537 0.711936 0.222648 F\n0.599463 0.211936 0.277352 F\n0.599463 0.288064 0.777352 F\n0.400537 0.788064 0.722648 F\n0.611092 0.953541 0.432329 F\n0.388908 0.453541 0.067671 F\n0.388908 0.046459 0.567671 F\n0.611092 0.546459 0.932329 F\n0.359597 0.942550 0.306602 F\n0.640403 0.442550 0.193398 F\n0.640403 0.057450 0.693398 F\n0.359597 0.557450 0.806602 F\n0.449103 0.758124 0.455479 F\n0.550897 0.258124 0.044521 F\n0.550897 0.241876 0.544521 F\n0.449103 0.741876 0.955479 F\n0.646831 0.717520 0.354869 F\n0.353169 0.217520 0.145131 F\n0.353169 0.282480 0.645131 F\n0.646831 0.782480 0.854869 F\n0.561504 0.909361 0.196760 F\n0.438496 0.409361 0.303240 F\n0.438496 0.090639 0.803240 F\n0.561504 0.590639 0.696760 F\n0.107420 0.029235 0.419201 F\n0.892580 0.529235 0.080799 F\n0.892580 0.970765 0.580799 F\n0.107420 0.470765 0.919201 F\n0.893980 0.253685 0.195926 F\n0.106020 0.753685 0.304074 F\n0.106020 0.746315 0.804074 F\n0.893980 0.246315 0.695926 F\n0.853327 0.039542 0.306982 F\n0.146673 0.539542 0.193018 F\n0.146673 0.960458 0.693018 F\n0.853327 0.460458 0.806982 F\n0.956623 0.236623 0.432741 F\n0.043377 0.736623 0.067259 F\n0.043377 0.763377 0.567259 F\n0.956623 0.263377 0.932741 F\n0.146370 0.249383 0.315433 F\n0.853630 0.749383 0.184567 F\n0.853630 0.750617 0.684567 F\n0.146370 0.250617 0.815433 F\n0.043873 0.043957 0.180229 F\n0.956127 0.543957 0.319771 F\n0.956127 0.956043 0.819771 F\n0.043873 0.456043 0.680229 F\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Hg",
"As",
"H",
"F"
],
"chemical_system": "As-F-H-Hg",
"density": 3.924290783847588,
"density_atomic": 0.06713587098824733,
"volume": 1012.8713458101101,
"volume_molar": 8.970079141528117,
"formula_full": "Hg4 As8 H4 F52",
"formula_reduced": "HgAs2HF13",
"formula_anonymous": "ABC2D13",
"energy": -303.2166661399999,
"energy_per_atom": -4.4590686197058815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.19266614,
"band_gap": 3.0664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0262999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.659000Z",
"spacegroup": 14
}
]
}