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{
"id": "mp-1205000",
"created_at": "2022-09-04T14:39:08.827140Z",
"structure_string": "Nd22 Cd90\n1.0\n0.000000 11.040663 11.040663\n11.040663 0.000000 11.040663\n11.040663 11.040663 0.000000\nNd Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Nd\n0.013080 0.332294 0.641545 Nd\n0.013080 0.013080 0.641545 Nd\n0.332294 0.013080 0.641545 Nd\n0.013080 0.641545 0.332294 Nd\n0.332294 0.641545 0.013080 Nd\n0.013080 0.641545 0.013080 Nd\n0.641545 0.013080 0.013080 Nd\n0.641545 0.332294 0.013080 Nd\n0.641545 0.013080 0.332294 Nd\n0.332294 0.013080 0.013080 Nd\n0.013080 0.013080 0.332294 Nd\n0.013080 0.332294 0.013080 Nd\n0.250000 0.250000 0.250000 Nd\n0.406614 0.406614 0.780159 Nd\n0.406614 0.780159 0.406614 Nd\n0.780159 0.406614 0.406614 Nd\n0.406614 0.406614 0.406614 Nd\n0.663502 0.663502 0.009493 Nd\n0.663502 0.009493 0.663502 Nd\n0.009493 0.663502 0.663502 Nd\n0.663502 0.663502 0.663502 Nd\n0.083239 0.083239 0.750282 Cd\n0.083239 0.750282 0.083239 Cd\n0.750282 0.083239 0.083239 Cd\n0.083239 0.083239 0.083239 Cd\n0.913254 0.913254 0.260237 Cd\n0.913254 0.260237 0.913254 Cd\n0.260237 0.913254 0.913254 Cd\n0.913254 0.913254 0.913254 Cd\n0.156829 0.156829 0.843171 Cd\n0.843171 0.156829 0.843171 Cd\n0.156829 0.843171 0.843171 Cd\n0.843171 0.843171 0.156829 Cd\n0.156829 0.843171 0.156829 Cd\n0.843171 0.156829 0.156829 Cd\n0.390881 0.200659 0.017578 Cd\n0.390881 0.390881 0.017578 Cd\n0.200659 0.390881 0.017578 Cd\n0.390881 0.017578 0.200659 Cd\n0.200659 0.017578 0.390881 Cd\n0.390881 0.017578 0.390881 Cd\n0.017578 0.390881 0.390881 Cd\n0.017578 0.200659 0.390881 Cd\n0.017578 0.390881 0.200659 Cd\n0.200659 0.390881 0.390881 Cd\n0.390881 0.390881 0.200659 Cd\n0.390881 0.200659 0.390881 Cd\n0.163114 0.163114 0.510658 Cd\n0.163114 0.510658 0.163114 Cd\n0.510658 0.163114 0.163114 Cd\n0.163114 0.163114 0.163114 Cd\n0.263389 0.612298 0.860923 Cd\n0.263389 0.263389 0.860923 Cd\n0.612298 0.263389 0.860923 Cd\n0.263389 0.860923 0.612298 Cd\n0.612298 0.860923 0.263389 Cd\n0.263389 0.860923 0.263389 Cd\n0.860923 0.263389 0.263389 Cd\n0.860923 0.612298 0.263389 Cd\n0.860923 0.263389 0.612298 Cd\n0.612298 0.263389 0.263389 Cd\n0.263389 0.263389 0.612298 Cd\n0.263389 0.612298 0.263389 Cd\n0.500000 0.500000 0.500000 Cd\n0.640984 0.450278 0.267754 Cd\n0.640984 0.640984 0.267754 Cd\n0.450278 0.640984 0.267754 Cd\n0.640984 0.267754 0.450278 Cd\n0.450278 0.267754 0.640984 Cd\n0.640984 0.267754 0.640984 Cd\n0.267754 0.640984 0.640984 Cd\n0.267754 0.450278 0.640984 Cd\n0.267754 0.640984 0.450278 Cd\n0.450278 0.640984 0.640984 Cd\n0.640984 0.640984 0.450278 Cd\n0.640984 0.450278 0.640984 Cd\n0.512659 0.833070 0.141611 Cd\n0.512659 0.512659 0.141611 Cd\n0.833070 0.512659 0.141611 Cd\n0.512659 0.141611 0.833070 Cd\n0.833070 0.141611 0.512659 Cd\n0.512659 0.141611 0.512659 Cd\n0.141611 0.512659 0.512659 Cd\n0.141611 0.833070 0.512659 Cd\n0.141611 0.512659 0.833070 Cd\n0.833070 0.512659 0.512659 Cd\n0.512659 0.512659 0.833070 Cd\n0.512659 0.833070 0.512659 Cd\n0.750000 0.750000 0.750000 Cd\n0.830094 0.830094 0.509718 Cd\n0.830094 0.509718 0.830094 Cd\n0.509718 0.830094 0.830094 Cd\n0.830094 0.830094 0.830094 Cd\n0.913078 0.913078 0.586922 Cd\n0.586922 0.913078 0.586922 Cd\n0.913078 0.586922 0.586922 Cd\n0.586922 0.586922 0.913078 Cd\n0.913078 0.586922 0.913078 Cd\n0.586922 0.913078 0.913078 Cd\n0.763450 0.069156 0.403945 Cd\n0.763450 0.763450 0.403945 Cd\n0.069156 0.763450 0.403945 Cd\n0.763450 0.403945 0.069156 Cd\n0.069156 0.403945 0.763450 Cd\n0.763450 0.403945 0.763450 Cd\n0.403945 0.763450 0.763450 Cd\n0.403945 0.069156 0.763450 Cd\n0.403945 0.763450 0.069156 Cd\n0.069156 0.763450 0.763450 Cd\n0.763450 0.763450 0.069156 Cd\n0.763450 0.069156 0.763450 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Nd",
"Cd"
],
"chemical_system": "Cd-Nd",
"density": 8.199150948491503,
"density_atomic": 0.041610464642393555,
"volume": 2691.6306021224336,
"volume_molar": 14.472659249915043,
"formula_full": "Nd22 Cd90",
"formula_reduced": "Nd11Cd45",
"formula_anonymous": "A11B45",
"energy": -218.60012741,
"energy_per_atom": -1.951786851875,
"energy_above_hull": null,
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"energy_uncorrected": -218.60012741,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.4260602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.782000Z",
"spacegroup": 216
},
{
"id": "mp-686175",
"created_at": "2022-09-04T14:40:40.716516Z",
"structure_string": "Si4 Bi60 O100\n1.0\n15.372633 -7.245835 0.000000\n15.372633 7.245835 0.000000\n11.957334 0.000000 12.076511\nSi Bi O\n4 60 100\ndirect\n0.799669 0.799669 0.799669 Si\n0.600152 0.600152 0.600152 Si\n0.400011 0.400011 0.400011 Si\n0.200278 0.200278 0.200278 Si\n0.911527 0.719621 0.575024 Bi\n0.970271 0.798954 0.282894 Bi\n0.815533 0.511984 0.677259 Bi\n0.893903 0.560646 0.395477 Bi\n0.921074 0.787056 0.099409 Bi\n0.811557 0.311029 0.616728 Bi\n0.995997 0.496532 0.159500 Bi\n0.712758 0.519267 0.377982 Bi\n0.872668 0.015951 0.712794 Bi\n0.916107 0.213965 0.406838 Bi\n0.757307 0.599265 0.091768 Bi\n0.978492 0.311511 0.116367 Bi\n0.616624 0.314202 0.474428 Bi\n0.816421 0.009539 0.509573 Bi\n0.691344 0.360024 0.200544 Bi\n0.719621 0.575024 0.911527 Bi\n0.905932 0.077741 0.210996 Bi\n0.605336 0.113970 0.417581 Bi\n0.798954 0.282894 0.970271 Bi\n0.509637 0.321707 0.177962 Bi\n0.677259 0.815533 0.511984 Bi\n0.718558 0.024174 0.202468 Bi\n0.560646 0.395477 0.893903 Bi\n0.787056 0.099409 0.921074 Bi\n0.418241 0.113672 0.273933 Bi\n0.616728 0.811557 0.311029 Bi\n0.496532 0.159500 0.995997 Bi\n0.519267 0.377982 0.712758 Bi\n0.712794 0.872668 0.015951 Bi\n0.406838 0.916107 0.213965 Bi\n0.599265 0.091768 0.757307 Bi\n0.311511 0.116367 0.978492 Bi\n0.474428 0.616624 0.314202 Bi\n0.509573 0.816421 0.009539 Bi\n0.360024 0.200544 0.691344 Bi\n0.575024 0.911527 0.719621 Bi\n0.210996 0.905932 0.077741 Bi\n0.417581 0.605336 0.113970 Bi\n0.282894 0.970271 0.798954 Bi\n0.321707 0.177962 0.509637 Bi\n0.511984 0.677259 0.815533 Bi\n0.202468 0.718558 0.024174 Bi\n0.395477 0.893903 0.560646 Bi\n0.099409 0.921074 0.787056 Bi\n0.273933 0.418241 0.113672 Bi\n0.311029 0.616728 0.811557 Bi\n0.159500 0.995997 0.496532 Bi\n0.377982 0.712758 0.519267 Bi\n0.015951 0.712794 0.872668 Bi\n0.213965 0.406838 0.916107 Bi\n0.091768 0.757307 0.599265 Bi\n0.116367 0.978492 0.311511 Bi\n0.314202 0.474428 0.616624 Bi\n0.009539 0.509573 0.816421 Bi\n0.200544 0.691344 0.360024 Bi\n0.077741 0.210996 0.905932 Bi\n0.113970 0.417581 0.605336 Bi\n0.177962 0.509637 0.321707 Bi\n0.024174 0.202468 0.718558 Bi\n0.113672 0.273933 0.418241 Bi\n0.945569 0.945569 0.945569 O\n0.876933 0.876933 0.876933 O\n0.874312 0.687153 0.875776 O\n0.875776 0.874312 0.687153 O\n0.762184 0.762184 0.762184 O\n0.915074 0.557049 0.676609 O\n0.985066 0.345230 0.723291 O\n0.849703 0.727274 0.467302 O\n0.679272 0.679272 0.679272 O\n0.850994 0.223548 0.850873 O\n0.850873 0.850994 0.223548 O\n0.945569 0.324097 0.584124 O\n0.674787 0.487262 0.675768 O\n0.675768 0.674787 0.487262 O\n0.871072 0.632515 0.251235 O\n0.876488 0.115073 0.754647 O\n0.837764 0.441274 0.442016 O\n0.562563 0.562563 0.562563 O\n0.925822 0.184386 0.542171 O\n0.926617 0.669801 0.045634 O\n0.852641 0.471121 0.233266 O\n0.713846 0.357473 0.477295 O\n0.785159 0.142320 0.524829 O\n0.647577 0.526656 0.267155 O\n0.479055 0.479055 0.479055 O\n0.833053 0.453517 0.069181 O\n0.954076 0.078183 0.315957 O\n0.641277 0.037857 0.640527 O\n0.640527 0.641277 0.037857 O\n0.740682 0.127032 0.383676 O\n0.866484 0.250009 0.127867 O\n0.474748 0.287340 0.475524 O\n0.475524 0.474748 0.287340 O\n0.669312 0.431417 0.055448 O\n0.676609 0.915074 0.557049 O\n0.631065 0.245932 0.245990 O\n0.362355 0.362355 0.362355 O\n0.723291 0.985066 0.345230 O\n0.727274 0.467302 0.849703 O\n0.837533 0.108655 0.108262 O\n0.650037 0.272147 0.033590 O\n0.515202 0.158321 0.277328 O\n0.584124 0.945569 0.324097 O\n0.446944 0.327348 0.068277 O\n0.279718 0.279718 0.279718 O\n0.632515 0.251235 0.871072 O\n0.754647 0.876488 0.115073 O\n0.442016 0.837764 0.441274 O\n0.441274 0.442016 0.837764 O\n0.542171 0.925822 0.184386 O\n0.669801 0.045634 0.926617 O\n0.276715 0.087184 0.273761 O\n0.273761 0.276715 0.087184 O\n0.471121 0.233266 0.852641 O\n0.477295 0.713846 0.357473 O\n0.438737 0.041981 0.040663 O\n0.162435 0.162435 0.162435 O\n0.524829 0.785159 0.142320 O\n0.526656 0.267155 0.647577 O\n0.687153 0.875776 0.874312 O\n0.453517 0.069181 0.833053 O\n0.315957 0.954076 0.078183 O\n0.383676 0.740682 0.127032 O\n0.250009 0.127867 0.866484 O\n0.074628 0.074628 0.074628 O\n0.431417 0.055448 0.669312 O\n0.557049 0.676609 0.915074 O\n0.245990 0.631065 0.245932 O\n0.245932 0.245990 0.631065 O\n0.345230 0.723291 0.985066 O\n0.467302 0.849703 0.727274 O\n0.108262 0.837533 0.108655 O\n0.108655 0.108262 0.837533 O\n0.272147 0.033590 0.650037 O\n0.277328 0.515202 0.158321 O\n0.223548 0.850873 0.850994 O\n0.324097 0.584124 0.945569 O\n0.327348 0.068277 0.446944 O\n0.487262 0.675768 0.674787 O\n0.251235 0.871072 0.632515 O\n0.115073 0.754647 0.876488 O\n0.184386 0.542171 0.925822 O\n0.045634 0.926617 0.669801 O\n0.233266 0.852641 0.471121 O\n0.357473 0.477295 0.713846 O\n0.040663 0.438737 0.041981 O\n0.041981 0.040663 0.438737 O\n0.142320 0.524829 0.785159 O\n0.267155 0.647577 0.526656 O\n0.069181 0.833053 0.453517 O\n0.078183 0.315957 0.954076 O\n0.037857 0.640527 0.641277 O\n0.127032 0.383676 0.740682 O\n0.127867 0.866484 0.250009 O\n0.287340 0.475524 0.474748 O\n0.055448 0.669312 0.431417 O\n0.033590 0.650037 0.272147 O\n0.158321 0.277328 0.515202 O\n0.068277 0.446944 0.327348 O\n0.087184 0.273761 0.276715 O\n",
"nsites": 164,
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"elements": [
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-O-Si",
"density": 8.796086501160554,
"density_atomic": 0.06095869650208622,
"volume": 2690.3462411534233,
"volume_molar": 9.879051071562694,
"formula_full": "Si4 Bi60 O100",
"formula_reduced": "Si(Bi3O5)5",
"formula_anonymous": "AB15C25",
"energy": -1032.74971315,
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"updated_at": "2021-11-28T01:35:03.849000Z",
"spacegroup": 146
},
{
"id": "mp-1061823",
"created_at": "2022-09-04T14:42:46.317702Z",
"structure_string": "Ca1 C2\n1.0\n8.017719 12.671810 0.000000\n-8.017719 12.671810 0.000000\n0.000000 4.075561 13.234203\nCa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.999998 0.999998 0.838498 C\n0.000002 0.000002 0.161502 C\n",
"nsites": 3,
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"elements": [
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"C"
],
"chemical_system": "C-Ca",
"density": 0.03958091141287482,
"density_atomic": 0.001115588383135234,
"volume": 2689.163893557982,
"volume_molar": 539.8174497905276,
"formula_full": "Ca1 C2",
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"energy": -8.60198553,
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"total_magnetization": 3.8e-06,
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"updated_at": "2021-11-28T01:35:51.480000Z",
"spacegroup": 12
},
{
"id": "mp-607960",
"created_at": "2022-09-04T14:46:24.069337Z",
"structure_string": "Cd54 Pd16\n1.0\n8.537887 -0.025762 0.000000\n-2.870656 8.040865 0.000000\n0.000000 0.000000 39.201800\nCd Pd\n54 16\ndirect\n0.799743 0.454633 0.022308 Cd\n0.060394 0.696259 0.159230 Cd\n0.130146 0.383318 0.593407 Cd\n0.284324 0.925711 0.213464 Cd\n0.579697 0.233655 0.084698 Cd\n0.939606 0.303741 0.659230 Cd\n0.460153 0.460153 0.030141 Cd\n0.539847 0.539847 0.530141 Cd\n0.383318 0.130146 0.593407 Cd\n0.604436 0.860226 0.222684 Cd\n0.522419 0.522419 0.195117 Cd\n0.773023 0.427072 0.726429 Cd\n0.226977 0.572928 0.226429 Cd\n0.666997 0.924985 0.528525 Cd\n0.585354 0.816415 0.654152 Cd\n0.046822 0.046822 0.153166 Cd\n0.035237 0.035237 0.731917 Cd\n0.270413 0.922085 0.101280 Cd\n0.816415 0.585354 0.654152 Cd\n0.964763 0.964763 0.231917 Cd\n0.477581 0.477581 0.695117 Cd\n0.420303 0.766345 0.584698 Cd\n0.395564 0.139774 0.722684 Cd\n0.454633 0.799743 0.022308 Cd\n0.860226 0.604436 0.222684 Cd\n0.074289 0.715676 0.713464 Cd\n0.869854 0.616682 0.093407 Cd\n0.200257 0.545367 0.522308 Cd\n0.953178 0.953178 0.653166 Cd\n0.075015 0.333003 0.028525 Cd\n0.925711 0.284324 0.213464 Cd\n0.924985 0.666997 0.528525 Cd\n0.572928 0.226977 0.226429 Cd\n0.139774 0.395564 0.722684 Cd\n0.479517 0.479517 0.616863 Cd\n0.616682 0.869854 0.093407 Cd\n0.414646 0.183585 0.154152 Cd\n0.077915 0.729587 0.601280 Cd\n0.032861 0.032861 0.572997 Cd\n0.696259 0.060394 0.159230 Cd\n0.333003 0.075015 0.028525 Cd\n0.303741 0.939606 0.659230 Cd\n0.967139 0.967139 0.072997 Cd\n0.545367 0.200257 0.522308 Cd\n0.427072 0.773023 0.726429 Cd\n0.233655 0.579697 0.084698 Cd\n0.766345 0.420303 0.584698 Cd\n0.922085 0.270413 0.101280 Cd\n0.520483 0.520483 0.116863 Cd\n0.715676 0.074289 0.713464 Cd\n0.978503 0.978503 0.997994 Cd\n0.183585 0.414646 0.154152 Cd\n0.729587 0.077915 0.601280 Cd\n0.021497 0.021497 0.497994 Cd\n0.257930 0.257930 0.980486 Pd\n0.762684 0.762684 0.153074 Pd\n0.744593 0.091996 0.038933 Pd\n0.237294 0.595949 0.652142 Pd\n0.249223 0.249223 0.091663 Pd\n0.757312 0.757312 0.712377 Pd\n0.908004 0.255407 0.538933 Pd\n0.404051 0.762706 0.152142 Pd\n0.091996 0.744593 0.038933 Pd\n0.762706 0.404051 0.152142 Pd\n0.750777 0.750777 0.591663 Pd\n0.595949 0.237294 0.652142 Pd\n0.255407 0.908004 0.538933 Pd\n0.242688 0.242688 0.212377 Pd\n0.742070 0.742070 0.480486 Pd\n0.237316 0.237316 0.653074 Pd\n",
"nsites": 70,
"nelements": 2,
"elements": [
"Cd",
"Pd"
],
"chemical_system": "Cd-Pd",
"density": 4.801112300570949,
"density_atomic": 0.026037959331620255,
"volume": 2688.3827226426556,
"volume_molar": 23.128313103580155,
"formula_full": "Cd54 Pd16",
"formula_reduced": "Cd27Pd8",
"formula_anonymous": "A8B27",
"energy": -133.79985775,
"energy_per_atom": -1.9114265392857144,
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"energy_uncorrected": -133.79985775,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:29.377000Z",
"spacegroup": 36
},
{
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O\n0.005025 0.837867 0.247431 O\n0.167158 0.162133 0.252569 O\n0.994975 0.162133 0.752569 O\n0.832842 0.837867 0.747431 O\n0.859271 0.138678 0.194974 O\n0.720593 0.861322 0.305026 O\n0.140729 0.861322 0.805026 O\n0.279407 0.138678 0.694974 O\n0.790070 0.120825 0.303951 O\n0.669245 0.879175 0.196049 O\n0.209930 0.879175 0.696049 O\n0.330755 0.120825 0.803951 O\n",
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{
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{
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C\n0.208250 0.591907 0.934523 C\n0.208250 0.934523 0.591907 C\n0.791750 0.383658 0.726273 C\n0.657384 0.065477 0.273727 C\n0.342616 0.616342 0.408093 C\n0.547302 0.266494 0.986137 N\n0.452698 0.438835 0.719192 N\n0.719642 0.733506 0.280808 N\n0.280358 0.561165 0.013863 N\n0.280358 0.013863 0.561165 N\n0.719642 0.280808 0.733506 N\n0.547302 0.986137 0.266494 N\n0.452698 0.719192 0.438835 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n",
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{
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{
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{
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}
]
}