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"results": [
{
"id": "mp-1215155",
"created_at": "2022-09-04T14:39:36.121711Z",
"structure_string": "Ba84 Cd16 Bi72\n1.0\n-9.423115 -9.851126 0.000000\n-9.423115 9.851126 -0.000000\n0.000000 0.000000 -38.413990\nBa Cd Bi\n84 16 72\ndirect\n0.730574 0.269426 0.796896 Ba\n0.269426 0.730574 0.203104 Ba\n0.769426 0.230574 0.296896 Ba\n0.230574 0.769426 0.703104 Ba\n0.411918 0.940300 0.870585 Ba\n0.588082 0.059700 0.129415 Ba\n0.088082 0.559700 0.370585 Ba\n0.559700 0.088082 0.629415 Ba\n0.911918 0.440300 0.629415 Ba\n0.440300 0.911918 0.370585 Ba\n0.940300 0.411918 0.129415 Ba\n0.059700 0.588082 0.870585 Ba\n0.392353 0.267540 0.829128 Ba\n0.607647 0.732460 0.170872 Ba\n0.107647 0.232460 0.329128 Ba\n0.232460 0.107647 0.670872 Ba\n0.892353 0.767540 0.670872 Ba\n0.767540 0.892353 0.329128 Ba\n0.267540 0.392353 0.170872 Ba\n0.732460 0.607647 0.829128 Ba\n0.425044 0.325992 0.940108 Ba\n0.574956 0.674008 0.059892 Ba\n0.074956 0.174008 0.440108 Ba\n0.174008 0.074956 0.559892 Ba\n0.925044 0.825992 0.559892 Ba\n0.825992 0.925044 0.440108 Ba\n0.325992 0.425044 0.059892 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Ba\n0.989261 0.774847 0.961440 Ba\n0.729042 0.008036 0.719130 Ba\n0.270958 0.991964 0.280870 Ba\n0.770958 0.491964 0.219130 Ba\n0.491964 0.770958 0.780870 Ba\n0.229042 0.508036 0.780870 Ba\n0.508036 0.229042 0.219130 Ba\n0.008036 0.729042 0.280870 Ba\n0.991964 0.270958 0.719130 Ba\n0.894400 0.105600 0.622044 Ba\n0.105600 0.894400 0.377956 Ba\n0.605600 0.394400 0.122044 Ba\n0.394400 0.605600 0.877956 Ba\n0.743587 0.256413 0.957974 Ba\n0.256413 0.743587 0.042026 Ba\n0.756413 0.243587 0.457974 Ba\n0.243587 0.756413 0.542026 Ba\n0.486100 0.271823 0.722273 Ba\n0.513900 0.728177 0.277727 Ba\n0.013900 0.228177 0.222273 Ba\n0.228177 0.013900 0.777727 Ba\n0.986100 0.771823 0.777727 Ba\n0.771823 0.986100 0.222273 Ba\n0.271823 0.486100 0.277727 Ba\n0.728177 0.513900 0.722273 Ba\n0.991837 0.008163 0.854109 Cd\n0.008163 0.991837 0.145891 Cd\n0.508163 0.491837 0.354109 Cd\n0.491837 0.508163 0.645891 Cd\n0.608571 0.150489 0.873087 Cd\n0.391429 0.849511 0.126913 Cd\n0.891429 0.349511 0.373087 Cd\n0.349511 0.891429 0.626913 Cd\n0.108571 0.650489 0.626913 Cd\n0.650489 0.108571 0.373087 Cd\n0.150489 0.608571 0.126913 Cd\n0.849511 0.391429 0.873087 Cd\n0.648533 0.351467 0.626721 Cd\n0.351467 0.648533 0.373279 Cd\n0.851467 0.148533 0.126721 Cd\n0.148533 0.851467 0.873279 Cd\n0.595833 0.770757 0.878553 Bi\n0.404167 0.229243 0.121447 Bi\n0.904167 0.729243 0.378553 Bi\n0.729243 0.904167 0.621447 Bi\n0.095833 0.270757 0.621447 Bi\n0.270757 0.095833 0.378553 Bi\n0.770757 0.595833 0.121447 Bi\n0.229243 0.404167 0.878553 Bi\n0.532287 0.079766 0.944326 Bi\n0.467713 0.920234 0.055674 Bi\n0.967713 0.420234 0.444326 Bi\n0.420234 0.967713 0.555674 Bi\n0.032287 0.579766 0.555674 Bi\n0.579766 0.032287 0.444326 Bi\n0.079766 0.532287 0.055674 Bi\n0.920234 0.467713 0.944326 Bi\n0.748585 0.251415 0.560874 Bi\n0.251415 0.748585 0.439126 Bi\n0.751415 0.248585 0.060874 Bi\n0.248585 0.751415 0.939126 Bi\n0.532946 0.068678 0.797649 Bi\n0.467054 0.931322 0.202351 Bi\n0.967054 0.431322 0.297649 Bi\n0.431322 0.967054 0.702351 Bi\n0.032946 0.568678 0.702351 Bi\n0.568678 0.032946 0.297649 Bi\n0.068678 0.532946 0.202351 Bi\n0.931322 0.467054 0.797649 Bi\n0.925035 0.074965 0.515280 Bi\n0.074965 0.925035 0.484720 Bi\n0.574965 0.425035 0.015280 Bi\n0.425035 0.574965 0.984720 Bi\n0.745057 0.254943 0.690305 Bi\n0.254943 0.745057 0.309695 Bi\n0.754943 0.245057 0.190305 Bi\n0.245057 0.754943 0.809695 Bi\n0.200080 0.078143 0.870657 Bi\n0.799920 0.921857 0.129342 Bi\n0.299920 0.421857 0.370657 Bi\n0.421857 0.299920 0.629343 Bi\n0.700080 0.578143 0.629343 Bi\n0.578143 0.700080 0.370657 Bi\n0.078143 0.200080 0.129342 Bi\n0.921857 0.799920 0.870657 Bi\n0.840320 0.159680 0.875820 Bi\n0.159680 0.840320 0.124180 Bi\n0.659680 0.340320 0.375820 Bi\n0.340320 0.659680 0.624180 Bi\n0.526469 0.473531 0.790477 Bi\n0.473531 0.526469 0.209523 Bi\n0.973531 0.026469 0.290477 Bi\n0.026469 0.973531 0.709523 Bi\n0.936501 0.063499 0.777328 Bi\n0.063499 0.936501 0.222672 Bi\n0.563499 0.436501 0.277328 Bi\n0.436501 0.563499 0.722672 Bi\n0.737684 0.762316 0.750000 Bi\n0.262316 0.237684 0.250000 Bi\n0.762316 0.737684 0.250000 Bi\n0.237684 0.262316 0.750000 Bi\n0.952263 0.047737 0.968773 Bi\n0.047737 0.952263 0.031227 Bi\n0.547737 0.452263 0.468773 Bi\n0.452263 0.547737 0.531227 Bi\n0.753608 0.753608 -0.000000 Bi\n0.246392 0.246392 -0.000000 Bi\n0.746392 0.746392 0.500000 Bi\n0.253608 0.253608 0.500000 Bi\n0.617142 0.382858 0.875311 Bi\n0.382858 0.617142 0.124689 Bi\n0.882858 0.117142 0.375311 Bi\n0.117142 0.882858 0.624689 Bi\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Bi"
],
"chemical_system": "Ba-Bi-Cd",
"density": 6.608020661817983,
"density_atomic": 0.024117298964820257,
"volume": 7131.810251674337,
"volume_molar": 24.97021233092668,
"formula_full": "Ba84 Cd16 Bi72",
"formula_reduced": "Ba21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -603.42408871,
"energy_per_atom": -3.5082795855232556,
"energy_above_hull": null,
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"energy_uncorrected": -603.42408871,
"band_gap": 0.3148999999999997,
"is_gap_direct": true,
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"total_magnetization": 0.0013014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.653000Z",
"spacegroup": 64
},
{
"id": "mp-30426",
"created_at": "2022-09-04T14:41:35.528710Z",
"structure_string": "Ba2 Cd2 Bi4\n1.0\n-2.386245 2.386245 12.287753\n2.386245 -2.386245 12.287753\n2.386245 2.386245 -12.287753\nBa Cd Bi\n2 2 4\ndirect\n0.884326 0.884326 0.000000 Ba\n0.115674 0.115674 0.000000 Ba\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.000000 0.500000 Bi\n0.670863 0.670863 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.329137 0.329137 0.000000 Bi\n",
"nsites": 8,
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"elements": [
"Ba",
"Cd",
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],
"chemical_system": "Ba-Bi-Cd",
"density": 7.923136933959311,
"density_atomic": 0.02858429333318965,
"volume": 279.8739820764112,
"volume_molar": 21.068006439073315,
"formula_full": "Ba2 Cd2 Bi4",
"formula_reduced": "BaCdBi2",
"formula_anonymous": "ABC2",
"energy": -25.3179423,
"energy_per_atom": -3.1647427875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:28.019000Z",
"spacegroup": 139
},
{
"id": "mp-568744",
"created_at": "2022-09-04T14:40:54.955753Z",
"structure_string": "Ba4 Cd6 Bi8\n1.0\n3.556061 -8.884857 0.000000\n3.556061 8.884857 0.000000\n0.000000 0.000000 9.432502\nBa Cd Bi\n4 6 8\ndirect\n0.883603 0.116397 0.577482 Ba\n0.383603 0.616397 0.922518 Ba\n0.616397 0.383603 0.077482 Ba\n0.116397 0.883603 0.422518 Ba\n0.471597 0.028403 0.750000 Cd\n0.528403 0.971597 0.250000 Cd\n0.028403 0.471597 0.250000 Cd\n0.971597 0.528403 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.814680 0.185320 0.948722 Bi\n0.685320 0.314680 0.448722 Bi\n0.185320 0.814680 0.051278 Bi\n0.697420 0.802580 0.250000 Bi\n0.802580 0.697420 0.750000 Bi\n0.197420 0.302580 0.250000 Bi\n0.302580 0.197420 0.750000 Bi\n0.314680 0.685320 0.551278 Bi\n",
"nsites": 18,
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"elements": [
"Ba",
"Cd",
"Bi"
],
"chemical_system": "Ba-Bi-Cd",
"density": 8.067030501918735,
"density_atomic": 0.03019923620643012,
"volume": 596.0415646594195,
"volume_molar": 19.94136778438703,
"formula_full": "Ba4 Cd6 Bi8",
"formula_reduced": "Ba2Cd3Bi4",
"formula_anonymous": "A2B3C4",
"energy": -52.70569723,
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"updated_at": "2021-11-28T01:35:00.430000Z",
"spacegroup": 64
},
{
"id": "mp-655147",
"created_at": "2022-09-04T14:40:07.155298Z",
"structure_string": "Ba11 Cd8 Bi14\n1.0\n2.512617 14.389471 0.000000\n-2.512617 14.389471 0.000000\n0.000000 0.421554 17.203366\nBa Cd Bi\n11 8 14\ndirect\n0.252899 0.252899 0.701812 Ba\n0.618359 0.618359 0.840234 Ba\n0.855655 0.855655 0.534373 Ba\n0.345134 0.345134 0.900622 Ba\n0.009222 0.009222 0.633720 Ba\n0.500000 0.500000 0.000000 Ba\n0.747101 0.747101 0.298188 Ba\n0.654866 0.654866 0.099378 Ba\n0.144345 0.144345 0.465627 Ba\n0.381641 0.381641 0.159766 Ba\n0.990778 0.990778 0.366280 Ba\n0.202593 0.202593 0.959266 Cd\n0.628150 0.628150 0.611731 Cd\n0.797407 0.797407 0.040734 Cd\n0.405894 0.405894 0.685375 Cd\n0.371850 0.371850 0.388269 Cd\n0.060182 0.060182 0.157366 Cd\n0.939818 0.939818 0.842634 Cd\n0.594106 0.594106 0.314625 Cd\n0.442815 0.442815 0.517508 Bi\n0.094229 0.094229 0.987350 Bi\n0.850795 0.850795 0.738729 Bi\n0.905771 0.905771 0.012650 Bi\n0.149205 0.149205 0.261271 Bi\n0.129964 0.129964 0.699437 Bi\n0.743040 0.743040 0.882776 Bi\n0.557185 0.557185 0.482492 Bi\n0.271165 0.271165 0.460464 Bi\n0.509698 0.509698 0.208966 Bi\n0.728835 0.728835 0.539536 Bi\n0.870036 0.870036 0.300563 Bi\n0.490302 0.490302 0.791034 Bi\n0.256960 0.256960 0.117224 Bi\n",
"nsites": 33,
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"elements": [
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"Bi"
],
"chemical_system": "Ba-Bi-Cd",
"density": 7.122274000551964,
"density_atomic": 0.02652768751631427,
"volume": 1243.9832902775759,
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"formula_full": "Ba11 Cd8 Bi14",
"formula_reduced": "Ba11(Cd4Bi7)2",
"formula_anonymous": "A8B11C14",
"energy": -102.79685719,
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"updated_at": "2021-11-28T01:34:49.846000Z",
"spacegroup": 12
},
{
"id": "mp-1080464",
"created_at": "2022-09-04T14:48:05.418166Z",
"structure_string": "Ba3 Cd2 As4\n1.0\n2.334302 8.637409 0.000000\n-2.334302 8.637409 0.000000\n0.000000 2.794718 6.869655\nBa Cd As\n3 2 4\ndirect\n0.141543 0.141543 0.422046 Ba\n0.858457 0.858457 0.577954 Ba\n0.000000 0.000000 0.000000 Ba\n0.330468 0.330468 0.970803 Cd\n0.669532 0.669532 0.029197 Cd\n0.207201 0.207201 0.807320 As\n0.792799 0.792799 0.192680 As\n0.494721 0.494721 0.674342 As\n0.505279 0.505279 0.325658 As\n",
"nsites": 9,
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"Cd",
"As"
],
"chemical_system": "As-Ba-Cd",
"density": 5.613665279926713,
"density_atomic": 0.0324890535399905,
"volume": 277.0163799607759,
"volume_molar": 18.535907032771508,
"formula_full": "Ba3 Cd2 As4",
"formula_reduced": "Ba3(CdAs2)2",
"formula_anonymous": "A2B3C4",
"energy": -33.81882011,
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"updated_at": "2021-11-28T01:38:28.025000Z",
"spacegroup": 12
},
{
"id": "mp-1079666",
"created_at": "2022-09-04T14:48:05.054504Z",
"structure_string": "Ba4 Cd2 As4\n1.0\n2.328085 -8.829666 0.000000\n2.328085 8.829666 0.000000\n0.000000 0.000000 8.172188\nBa Cd As\n4 2 4\ndirect\n0.295696 0.704304 0.891946 Ba\n0.704304 0.295696 0.391946 Ba\n0.462284 0.537716 0.231152 Ba\n0.537716 0.462284 0.731152 Ba\n0.094245 0.905755 0.080795 Cd\n0.905755 0.094245 0.580795 Cd\n0.060334 0.939666 0.429568 As\n0.939666 0.060334 0.929568 As\n0.328403 0.671597 0.500560 As\n0.671597 0.328403 0.000560 As\n",
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"density": 5.3072271618987275,
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"volume": 335.9784739113824,
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"formula_full": "Ba4 Cd2 As4",
"formula_reduced": "Ba2CdAs2",
"formula_anonymous": "AB2C2",
"energy": -37.58343815,
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"spacegroup": 36
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{
"id": "mp-1104453",
"created_at": "2022-09-04T14:46:06.582420Z",
"structure_string": "Ba4 Cd4 As6\n1.0\n2.314550 8.737266 0.000000\n-2.314550 8.737266 0.000000\n0.000000 7.739699 10.413654\nBa Cd As\n4 4 6\ndirect\n0.268655 0.268655 0.332260 Ba\n0.731345 0.731345 0.667740 Ba\n0.392574 0.392574 0.951874 Ba\n0.607426 0.607426 0.048126 Ba\n0.040837 0.040837 0.684940 Cd\n0.959163 0.959163 0.315060 Cd\n0.410590 0.410590 0.651729 Cd\n0.589410 0.589410 0.348271 Cd\n0.071587 0.071587 0.883425 As\n0.928413 0.928413 0.116575 As\n0.152273 0.152273 0.199975 As\n0.847727 0.847727 0.800025 As\n0.384143 0.384143 0.461491 As\n0.615857 0.615857 0.538509 As\n",
"nsites": 14,
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"elements": [
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"density": 5.710666731157508,
"density_atomic": 0.03323936904722149,
"volume": 421.1872969102063,
"volume_molar": 18.11749420226554,
"formula_full": "Ba4 Cd4 As6",
"formula_reduced": "Ba2Cd2As3",
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"energy": -50.05015557,
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"spacegroup": 12
},
{
"id": "mp-8281",
"created_at": "2022-09-04T14:41:52.023592Z",
"structure_string": "Ba1 Cd2 As2\n1.0\n2.300220 -3.984098 0.000000\n2.300220 3.984098 0.000000\n0.000000 0.000000 7.786626\nBa Cd As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.370270 Cd\n0.333333 0.666667 0.629730 Cd\n0.666667 0.333333 0.736826 As\n0.333333 0.666667 0.263174 As\n",
"nsites": 5,
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"elements": [
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