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{
"id": "mp-1246881",
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{
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{
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{
"id": "mp-28641",
"created_at": "2022-09-04T14:45:54.847900Z",
"structure_string": "Th4 B8 O20\n1.0\n3.502246 5.784531 0.000000\n-3.502246 5.784531 0.000000\n0.000000 2.129517 10.301657\nTh B O\n4 8 20\ndirect\n0.387779 0.978257 0.191985 Th\n0.021743 0.612221 0.308015 Th\n0.612221 0.021743 0.808015 Th\n0.978257 0.387779 0.691985 Th\n0.769118 0.278109 0.503355 B\n0.565603 0.164113 0.358449 B\n0.835887 0.434397 0.141551 B\n0.434397 0.835887 0.641551 B\n0.164113 0.565603 0.858449 B\n0.721891 0.230882 0.996645 B\n0.230882 0.721891 0.496645 B\n0.278109 0.769118 0.003355 B\n0.639961 0.280123 0.415844 O\n0.280123 0.639961 0.915844 O\n0.360039 0.719877 0.584156 O\n0.719877 0.360039 0.084156 O\n0.275100 0.358492 0.811283 O\n0.641508 0.724900 0.688717 O\n0.724900 0.641508 0.188717 O\n0.358492 0.275100 0.311283 O\n0.057553 0.312631 0.163548 O\n0.687369 0.942447 0.336452 O\n0.942447 0.687369 0.836452 O\n0.312631 0.057553 0.663548 O\n0.397759 0.892574 0.970745 O\n0.107426 0.602241 0.529255 O\n0.602241 0.107426 0.029255 O\n0.892574 0.397759 0.470745 O\n0.824237 0.225150 0.871295 O\n0.774850 0.175763 0.628705 O\n0.175763 0.774850 0.128705 O\n0.225150 0.824237 0.371295 O\n",
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"volume": 417.3994592972403,
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"formula_full": "Th4 B8 O20",
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"spacegroup": 15
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{
"id": "mp-1219029",
"created_at": "2022-09-04T14:45:54.854548Z",
"structure_string": "Sr20 P12 Br3 O48 F1\n1.0\n5.034223 -8.719530 0.000000\n5.034223 8.719530 0.000000\n0.000000 0.000000 14.502823\nSr P Br O F\n20 12 3 48 1\ndirect\n0.666667 0.333333 0.000195 Sr\n0.666667 0.333333 0.500609 Sr\n0.333333 0.666667 0.749976 Sr\n0.333333 0.666667 0.250655 Sr\n0.333333 0.666667 0.999805 Sr\n0.333333 0.666667 0.499391 Sr\n0.666667 0.333333 0.250024 Sr\n0.666667 0.333333 0.749345 Sr\n0.742219 0.738993 0.124943 Sr\n0.749883 0.748441 0.620735 Sr\n0.261007 0.003226 0.124943 Sr\n0.251559 0.001441 0.620735 Sr\n0.996774 0.257781 0.124943 Sr\n0.998559 0.250117 0.620735 Sr\n0.257781 0.261007 0.875057 Sr\n0.250117 0.251559 0.379265 Sr\n0.738993 0.996774 0.875057 Sr\n0.748441 0.998559 0.379265 Sr\n0.003226 0.742219 0.875057 Sr\n0.001441 0.749883 0.379265 Sr\n0.033727 0.625240 0.125614 P\n0.033005 0.624249 0.625213 P\n0.374760 0.408487 0.125614 P\n0.375751 0.408756 0.625213 P\n0.591513 0.966273 0.125614 P\n0.591244 0.966995 0.625213 P\n0.966273 0.374760 0.874386 P\n0.966995 0.375751 0.374787 P\n0.625240 0.591513 0.874386 P\n0.624249 0.591244 0.374787 P\n0.408487 0.033727 0.874386 P\n0.408756 0.033005 0.374787 P\n0.000000 0.000000 0.746745 Br\n0.000000 0.000000 0.253255 Br\n0.000000 0.000000 0.000000 Br\n0.857716 0.510007 0.125107 O\n0.857113 0.510568 0.624494 O\n0.489993 0.347709 0.125107 O\n0.489432 0.346545 0.624494 O\n0.652291 0.142284 0.125107 O\n0.653455 0.142887 0.624494 O\n0.142284 0.489993 0.874893 O\n0.142887 0.489432 0.375506 O\n0.510007 0.652291 0.874893 O\n0.510568 0.653455 0.375506 O\n0.347709 0.857716 0.874893 O\n0.346545 0.857113 0.375506 O\n0.084955 0.729614 0.038688 O\n0.083321 0.731934 0.539351 O\n0.270386 0.355342 0.038688 O\n0.268066 0.351388 0.539351 O\n0.644658 0.915045 0.038688 O\n0.648612 0.916679 0.539351 O\n0.915892 0.270457 0.787566 O\n0.915060 0.271418 0.288059 O\n0.729543 0.645435 0.787566 O\n0.728582 0.643642 0.288059 O\n0.354565 0.084108 0.787566 O\n0.356358 0.084940 0.288059 O\n0.915045 0.270386 0.961312 O\n0.916679 0.268066 0.460649 O\n0.729614 0.644658 0.961312 O\n0.731934 0.648612 0.460649 O\n0.355342 0.084955 0.961312 O\n0.351388 0.083321 0.460649 O\n0.084108 0.729543 0.212434 O\n0.084940 0.728582 0.711941 O\n0.270457 0.354565 0.212434 O\n0.271418 0.356358 0.711941 O\n0.645435 0.915892 0.212434 O\n0.643642 0.915060 0.711941 O\n0.124138 0.535911 0.125324 O\n0.122536 0.534296 0.623655 O\n0.464089 0.588227 0.125324 O\n0.465704 0.588240 0.623655 O\n0.411773 0.875862 0.125324 O\n0.411760 0.877464 0.623655 O\n0.875862 0.464089 0.874676 O\n0.877464 0.465704 0.376345 O\n0.535911 0.411773 0.874676 O\n0.534296 0.411760 0.376345 O\n0.588227 0.124138 0.874676 O\n0.588240 0.122536 0.376345 O\n0.000000 0.000000 0.500000 F\n",
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"formula_full": "Sr20 P12 Br3 O48 F1",
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{
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"structure_string": "Ac1 H3\n1.0\n0.000000 2.902940 2.902940\n2.902940 0.000000 2.902940\n2.902940 2.902940 0.000000\nAc H\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n0.500000 0.500000 0.500000 H\n",
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{
"id": "mp-1103633",
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"structure_string": "Sm8 Au4\n1.0\n7.269608 0.000000 0.000000\n0.000000 5.026163 0.000000\n0.000000 0.000000 9.221621\nSm Au\n8 4\ndirect\n0.848438 0.250000 0.915360 Sm\n0.348438 0.250000 0.584640 Sm\n0.151562 0.750000 0.084640 Sm\n0.651562 0.750000 0.415360 Sm\n0.489841 0.250000 0.176044 Sm\n0.989841 0.250000 0.323956 Sm\n0.510159 0.750000 0.823956 Sm\n0.010159 0.750000 0.676044 Sm\n0.256632 0.250000 0.903196 Au\n0.756632 0.250000 0.596804 Au\n0.743368 0.750000 0.096804 Au\n0.243368 0.750000 0.403196 Au\n",
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{
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"structure_string": "Li2 Cd2 B2 O6\n1.0\n1.979313 4.165540 2.558680\n-0.020623 0.003152 5.307173\n6.259467 -0.041664 0.014870\nLi Cd B O\n2 2 2 6\ndirect\n0.568096 0.363534 0.663986 Li\n0.431904 0.636466 0.336014 Li\n0.842074 0.743193 0.769801 Cd\n0.157926 0.256807 0.230199 Cd\n0.802131 0.932082 0.268235 B\n0.197869 0.067918 0.731765 B\n0.627782 0.859513 0.183946 O\n0.372218 0.140487 0.816054 O\n0.958621 0.287056 0.680394 O\n0.041379 0.712944 0.319606 O\n0.727879 0.221331 0.306348 O\n0.272121 0.778669 0.693652 O\n",
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{
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"structure_string": "Cs4 Cd4 I12 O4\n1.0\n8.111403 0.000000 0.000000\n0.000000 8.411192 0.000000\n0.000000 0.324236 15.303177\nCs Cd I O\n4 4 12 4\ndirect\n0.726015 0.920618 0.263401 Cs\n0.273985 0.920618 0.763401 Cs\n0.480198 0.384509 0.138474 Cs\n0.519802 0.384509 0.638474 Cs\n0.218674 0.958888 0.425439 Cd\n0.781326 0.958888 0.925439 Cd\n0.118590 0.464468 0.396098 Cd\n0.881410 0.464468 0.896098 Cd\n0.238175 0.945468 0.241189 I\n0.761825 0.945468 0.741189 I\n0.520929 0.954310 0.514454 I\n0.479071 0.954310 0.014454 I\n0.022377 0.205038 0.505385 I\n0.977623 0.205038 0.005385 I\n0.977550 0.726265 0.484442 I\n0.022450 0.726265 0.984442 I\n0.944445 0.432379 0.230908 I\n0.055555 0.432379 0.730908 I\n0.458060 0.488195 0.381530 I\n0.541940 0.488195 0.881530 I\n0.785914 0.262185 0.239021 O\n0.214086 0.262185 0.739021 O\n0.445647 0.764577 0.150958 O\n0.554353 0.764577 0.650958 O\n",
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{
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"structure_string": "Gd1 In1 Ni4\n1.0\n0.000000 3.535202 3.535202\n3.535202 0.000000 3.535202\n3.535202 3.535202 0.000000\nGd In Ni\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 In\n0.625967 0.625967 0.625967 Ni\n0.625967 0.625967 0.122099 Ni\n0.625967 0.122099 0.625967 Ni\n0.122099 0.625967 0.625967 Ni\n",
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{
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"created_at": "2022-09-04T14:45:54.891515Z",
"structure_string": "Dy8 Co2 B26\n1.0\n7.307326 0.000000 0.000000\n0.000000 7.307326 0.000000\n0.000000 0.000000 6.894852\nDy Co B\n8 2 26\ndirect\n0.685344 0.181567 0.500000 Dy\n0.314656 0.818433 0.500000 Dy\n0.185344 0.318433 0.000000 Dy\n0.814656 0.681567 0.000000 Dy\n0.818433 0.685344 0.500000 Dy\n0.181567 0.314656 0.500000 Dy\n0.681567 0.185344 0.000000 Dy\n0.318433 0.814656 0.000000 Dy\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.908653 0.408653 0.250000 B\n0.091347 0.591347 0.250000 B\n0.408653 0.091347 0.750000 B\n0.591347 0.908653 0.750000 B\n0.591347 0.908653 0.250000 B\n0.408653 0.091347 0.250000 B\n0.908653 0.408653 0.750000 B\n0.091347 0.591347 0.750000 B\n0.539196 0.670177 0.246884 B\n0.460804 0.329823 0.246884 B\n0.039196 0.829823 0.746884 B\n0.960804 0.170177 0.746884 B\n0.329823 0.539196 0.246884 B\n0.670177 0.460804 0.246884 B\n0.170177 0.039196 0.746884 B\n0.829823 0.960804 0.746884 B\n0.460804 0.329823 0.753116 B\n0.539196 0.670177 0.753116 B\n0.960804 0.170177 0.253116 B\n0.039196 0.829823 0.253116 B\n0.670177 0.460804 0.753116 B\n0.329823 0.539196 0.753116 B\n0.829823 0.960804 0.253116 B\n0.170177 0.039196 0.253116 B\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"Co",
"B"
],
"chemical_system": "B-Co-Dy",
"density": 7.662815907630947,
"density_atomic": 0.0977823761775954,
"volume": 368.164503740589,
"volume_molar": 6.15871795655937,
"formula_full": "Dy8 Co2 B26",
"formula_reduced": "Dy4CoB13",
"formula_anonymous": "AB4C13",
"energy": -241.73848447,
"energy_per_atom": -6.7149579019444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.73848447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.199000Z",
"spacegroup": 128
},
{
"id": "mp-1206462",
"created_at": "2022-09-04T14:45:55.637150Z",
"structure_string": "Sm2 Al1 Ni2\n1.0\n-4.228533 0.000000 0.000000\n0.000000 -5.372657 0.000000\n2.114266 2.686329 4.240624\nSm Al Ni\n2 1 2\ndirect\n0.798180 0.298180 0.596361 Sm\n0.201820 0.701820 0.403639 Sm\n0.000000 0.000000 0.000000 Al\n0.500000 0.261037 0.000000 Ni\n0.500000 0.738963 0.000000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Al",
"Ni"
],
"chemical_system": "Al-Ni-Sm",
"density": 7.671613360393848,
"density_atomic": 0.05189928776147218,
"volume": 96.3404357874789,
"volume_molar": 11.603513303838787,
"formula_full": "Sm2 Al1 Ni2",
"formula_reduced": "Sm2AlNi2",
"formula_anonymous": "AB2C2",
"energy": -27.11830499,
"energy_per_atom": -5.423660998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.11830499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.094000Z",
"spacegroup": 71
}
]
}