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{
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{
"id": "mp-1185907",
"created_at": "2022-09-04T14:42:06.079548Z",
"structure_string": "Mg2 Ni6\n1.0\n2.601902 -4.506627 0.000000\n2.601902 4.506627 0.000000\n0.000000 0.000000 4.161534\nMg Ni\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.159731 0.319462 0.250000 Ni\n0.159731 0.840269 0.250000 Ni\n0.680538 0.840269 0.250000 Ni\n0.319462 0.159731 0.750000 Ni\n0.840269 0.159731 0.750000 Ni\n0.840269 0.680538 0.750000 Ni\n",
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{
"id": "mp-1229280",
"created_at": "2022-09-04T14:42:06.081009Z",
"structure_string": "Cd40 Ni8\n1.0\n6.982198 -7.149759 0.000000\n6.982198 7.149759 0.000000\n0.000000 0.000000 10.011898\nCd Ni\n40 8\ndirect\n0.862725 0.496627 0.499092 Cd\n0.503373 0.137275 0.499092 Cd\n0.500000 0.500000 0.860187 Cd\n0.137275 0.503373 0.499092 Cd\n0.496627 0.862725 0.499092 Cd\n0.500000 0.500000 0.139749 Cd\n0.302422 0.697578 0.007034 Cd\n0.054255 0.725119 0.251061 Cd\n0.274881 0.945745 0.251061 Cd\n0.697578 0.302422 0.007034 Cd\n0.945745 0.274881 0.251061 Cd\n0.725119 0.054255 0.251061 Cd\n0.798544 0.798544 0.949344 Cd\n0.005275 0.748230 0.739606 Cd\n0.748230 0.005275 0.739606 Cd\n0.201456 0.201456 0.949344 Cd\n0.994725 0.251770 0.739606 Cd\n0.251770 0.994725 0.739606 Cd\n0.643459 0.356541 0.652738 Cd\n0.356541 0.643459 0.652738 Cd\n0.345783 0.345783 0.359733 Cd\n0.654217 0.654217 0.359733 Cd\n0.829550 0.170450 0.509561 Cd\n0.490159 0.161936 0.830532 Cd\n0.838064 0.509841 0.830532 Cd\n0.170450 0.829550 0.509561 Cd\n0.509841 0.838064 0.830532 Cd\n0.161936 0.490159 0.830532 Cd\n0.133967 0.133967 0.458702 Cd\n0.456558 0.169196 0.149686 Cd\n0.169196 0.456558 0.149686 Cd\n0.866033 0.866033 0.458702 Cd\n0.543442 0.830804 0.149686 Cd\n0.830804 0.543442 0.149686 Cd\n0.343901 0.656099 0.333383 Cd\n0.656099 0.343901 0.333383 Cd\n0.677572 0.677572 0.656022 Cd\n0.322428 0.322428 0.656022 Cd\n0.900128 0.099872 0.997706 Cd\n0.099872 0.900128 0.997706 Cd\n0.185366 0.185366 0.204476 Ni\n0.814634 0.814634 0.204476 Ni\n0.360878 0.976434 0.992412 Ni\n0.023566 0.639122 0.992412 Ni\n0.000000 0.000000 0.246008 Ni\n0.639122 0.023566 0.992412 Ni\n0.976434 0.360878 0.992412 Ni\n0.000000 0.000000 0.647103 Ni\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Cd",
"Ni"
],
"chemical_system": "Cd-Ni",
"density": 8.249444741666638,
"density_atomic": 0.048018795482994175,
"volume": 999.608580706677,
"volume_molar": 12.541215787332145,
"formula_full": "Cd40 Ni8",
"formula_reduced": "Cd5Ni",
"formula_anonymous": "AB5",
"energy": -80.93150335,
"energy_per_atom": -1.6860729864583333,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.380000Z",
"spacegroup": 35
},
{
"id": "mp-28944",
"created_at": "2022-09-04T14:42:06.082754Z",
"structure_string": "Bi2 Te2 Cl2\n1.0\n2.151496 -3.726501 0.000000\n2.151496 3.726501 0.000000\n0.000000 0.000000 14.141645\nBi Te Cl\n2 2 2\ndirect\n0.333333 0.666667 0.136471 Bi\n0.666667 0.333333 0.636471 Bi\n0.666667 0.333333 0.261304 Te\n0.333333 0.666667 0.761304 Te\n0.000000 0.000000 0.020324 Cl\n0.000000 0.000000 0.520324 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Cl"
],
"chemical_system": "Bi-Cl-Te",
"density": 5.448655034760901,
"density_atomic": 0.026459372397762266,
"volume": 226.76274817869205,
"volume_molar": 22.759953144275283,
"formula_full": "Bi2 Te2 Cl2",
"formula_reduced": "BiTeCl",
"formula_anonymous": "ABC",
"energy": -23.41763474,
"energy_per_atom": -3.9029391233333333,
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"updated_at": "2021-11-28T01:35:33.138000Z",
"spacegroup": 186
},
{
"id": "mp-1194770",
"created_at": "2022-09-04T14:42:06.084211Z",
"structure_string": "K14 Fe8 Te16\n1.0\n12.233078 0.000000 0.000000\n0.000000 12.233078 0.000000\n0.000000 0.000000 8.697766\nK Fe Te\n14 8 16\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.958164 K\n0.500000 0.000000 0.458164 K\n0.000000 0.500000 0.541836 K\n0.000000 0.500000 0.041836 K\n0.758246 0.241754 0.000000 K\n0.758246 0.758246 0.000000 K\n0.241754 0.241754 0.000000 K\n0.241754 0.758246 0.000000 K\n0.741754 0.258246 0.500000 K\n0.741754 0.741754 0.500000 K\n0.258246 0.258246 0.500000 K\n0.258246 0.741754 0.500000 K\n0.500000 0.395220 0.893969 Fe\n0.500000 0.604780 0.893969 Fe\n0.895220 0.000000 0.393969 Fe\n0.104780 0.000000 0.393969 Fe\n0.000000 0.104780 0.606031 Fe\n0.000000 0.895220 0.606031 Fe\n0.604780 0.500000 0.106031 Fe\n0.395220 0.500000 0.106031 Fe\n0.500000 0.318752 0.174767 Te\n0.500000 0.681248 0.174767 Te\n0.818752 0.000000 0.674767 Te\n0.181248 0.000000 0.674767 Te\n0.000000 0.181248 0.325233 Te\n0.000000 0.818752 0.325233 Te\n0.681248 0.500000 0.825233 Te\n0.318752 0.500000 0.825233 Te\n0.500000 0.772913 0.713785 Te\n0.500000 0.227087 0.713785 Te\n0.272913 0.000000 0.213785 Te\n0.727087 0.000000 0.213785 Te\n0.000000 0.727087 0.786215 Te\n0.000000 0.272913 0.786215 Te\n0.227087 0.500000 0.286215 Te\n0.772913 0.500000 0.286215 Te\n",
"nsites": 38,
"nelements": 3,
"elements": [
"K",
"Fe",
"Te"
],
"chemical_system": "Fe-K-Te",
"density": 3.8728789031471798,
"density_atomic": 0.029194724908948713,
"volume": 1301.605002907642,
"volume_molar": 20.627496161657973,
"formula_full": "K14 Fe8 Te16",
"formula_reduced": "K7(FeTe2)4",
"formula_anonymous": "A4B7C8",
"energy": -164.17566315000005,
"energy_per_atom": -4.320412188157896,
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"updated_at": "2021-11-28T01:35:36.142000Z",
"spacegroup": 137
},
{
"id": "mp-675446",
"created_at": "2022-09-04T14:42:06.094560Z",
"structure_string": "Na2 Ru2 O4\n1.0\n3.257260 0.000000 0.000000\n-0.002441 5.061005 0.000000\n-0.145630 -1.374795 5.521443\nNa Ru O\n2 2 4\ndirect\n0.597684 0.859167 0.990458 Na\n0.094346 0.360462 0.984342 Na\n0.076619 0.540842 0.500193 Ru\n0.575971 0.014553 0.508059 Ru\n0.584760 0.431299 0.690142 O\n0.085147 0.940017 0.715975 O\n0.067828 0.124209 0.318372 O\n0.568896 0.612898 0.291555 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ru",
"O"
],
"chemical_system": "Na-O-Ru",
"density": 5.6940978843646315,
"density_atomic": 0.08789176815068167,
"volume": 91.0210383557741,
"volume_molar": 6.851768813747882,
"formula_full": "Na2 Ru2 O4",
"formula_reduced": "NaRuO2",
"formula_anonymous": "ABC2",
"energy": -52.09848538,
"energy_per_atom": -6.5123106725,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:31.125000Z",
"spacegroup": 1
},
{
"id": "mp-1218582",
"created_at": "2022-09-04T14:42:06.514328Z",
"structure_string": "Sr2 Y1 Cu3 Pb2 O8\n1.0\n3.834248 0.000000 0.000000\n0.000000 3.863036 0.000000\n0.000000 0.371056 15.966447\nSr Y Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.990489 0.221295 Sr\n0.000000 0.009511 0.778705 Sr\n0.000000 0.000000 0.000000 Y\n0.500000 0.498410 0.104406 Cu\n0.500000 0.501590 0.895594 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.495972 0.388940 Pb\n0.500000 0.504028 0.611060 Pb\n0.500000 0.488379 0.251492 O\n0.500000 0.511621 0.748508 O\n0.000000 0.497348 0.091670 O\n0.500000 0.000182 0.907712 O\n0.000000 0.502652 0.908330 O\n0.500000 0.999818 0.092288 O\n0.000000 0.899560 0.385623 O\n0.000000 0.100440 0.614377 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"Y",
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-O-Pb-Sr-Y",
"density": 7.001724274071047,
"density_atomic": 0.06765544327187559,
"volume": 236.49242730852393,
"volume_molar": 8.901191787037494,
"formula_full": "Sr2 Y1 Cu3 Pb2 O8",
"formula_reduced": "Sr2YCu3(PbO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -102.13936649,
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"updated_at": "2021-11-28T01:35:35.951000Z",
"spacegroup": 10
},
{
"id": "mp-680204",
"created_at": "2022-09-04T14:42:06.095463Z",
"structure_string": "Si22 O44\n1.0\n15.652496 4.829757 0.000000\n-15.652496 4.829757 0.000000\n0.000000 0.217071 7.458645\nSi O\n22 44\ndirect\n0.073247 0.171752 0.634301 Si\n0.917761 0.082239 0.000000 Si\n0.041179 0.347397 0.163364 Si\n0.538526 0.781866 0.478085 Si\n0.763162 0.221944 0.285491 Si\n0.778056 0.236838 0.714509 Si\n0.221944 0.763162 0.285491 Si\n0.218134 0.461474 0.521915 Si\n0.501919 0.107156 0.816761 Si\n0.498081 0.892844 0.183239 Si\n0.892844 0.498081 0.183239 Si\n0.171752 0.073247 0.634301 Si\n0.347397 0.041179 0.163364 Si\n0.926753 0.828248 0.365699 Si\n0.781866 0.538526 0.478085 Si\n0.828248 0.926753 0.365699 Si\n0.652603 0.958821 0.836636 Si\n0.107156 0.501919 0.816761 Si\n0.958821 0.652603 0.836636 Si\n0.461474 0.218134 0.521915 Si\n0.082239 0.917761 0.000000 Si\n0.236838 0.778056 0.714509 Si\n0.607450 0.392550 0.500000 O\n0.062305 0.937695 0.500000 O\n0.234637 0.012199 0.076510 O\n0.607245 0.058924 0.223679 O\n0.012602 0.117691 0.840971 O\n0.164128 0.485972 0.664842 O\n0.765363 0.987801 0.923490 O\n0.392550 0.607450 0.500000 O\n0.423263 0.145926 0.331805 O\n0.204846 0.665104 0.811029 O\n0.665104 0.204846 0.811029 O\n0.882309 0.987398 0.159029 O\n0.667034 0.828646 0.404675 O\n0.118353 0.470507 0.013484 O\n0.117691 0.012602 0.840971 O\n0.987801 0.765363 0.923490 O\n0.529493 0.881647 0.986516 O\n0.854074 0.576737 0.668195 O\n0.470507 0.118353 0.013484 O\n0.937695 0.062305 0.500000 O\n0.256521 0.885632 0.226425 O\n0.012199 0.234637 0.076510 O\n0.392755 0.941076 0.776321 O\n0.743479 0.114368 0.773575 O\n0.763910 0.236090 0.500000 O\n0.514028 0.835872 0.335158 O\n0.828646 0.667034 0.404675 O\n0.795154 0.334896 0.188971 O\n0.058924 0.607245 0.223679 O\n0.236090 0.763910 0.500000 O\n0.828399 0.828399 0.402161 O\n0.941076 0.392755 0.776321 O\n0.576737 0.854074 0.668195 O\n0.145926 0.423263 0.331805 O\n0.885632 0.256521 0.226425 O\n0.334896 0.795154 0.188971 O\n0.881647 0.529493 0.986516 O\n0.835872 0.514028 0.335158 O\n0.485972 0.164128 0.664842 O\n0.332966 0.171354 0.595325 O\n0.171601 0.171601 0.597839 O\n0.171354 0.332966 0.595325 O\n0.114368 0.743479 0.773575 O\n0.987398 0.882309 0.159029 O\n",
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"density": 1.9464083963128354,
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"volume": 1127.7135917739474,
"volume_molar": 10.289772707011954,
"formula_full": "Si22 O44",
"formula_reduced": "SiO2",
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"energy": -551.8502181199999,
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"updated_at": "2021-11-28T01:35:31.030000Z",
"spacegroup": 12
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{
"id": "mp-1079602",
"created_at": "2022-09-04T14:42:06.098838Z",
"structure_string": "Cu1 I4 N4\n1.0\n3.077756 5.344513 0.000000\n-3.077756 5.344513 0.000000\n0.000000 2.913795 6.821966\nCu I N\n1 4 4\ndirect\n0.000000 0.000000 0.500000 Cu\n0.263514 0.263514 0.577803 I\n0.736486 0.736486 0.422197 I\n0.619745 0.619745 0.028267 I\n0.380255 0.380255 0.971733 I\n0.680106 0.076777 0.457178 N\n0.076777 0.680106 0.457178 N\n0.319894 0.923223 0.542822 N\n0.923223 0.319894 0.542822 N\n",
"nsites": 9,
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"I",
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],
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"volume": 224.43049672511242,
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"formula_full": "Cu1 I4 N4",
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"formula_anonymous": "AB4C4",
"energy": -34.49967935,
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{
"id": "mp-22373",
"created_at": "2022-09-04T14:42:06.099788Z",
"structure_string": "Cr2 Pb4 O10\n1.0\n2.914243 7.029533 0.000000\n-2.914243 7.029533 0.000000\n0.000000 2.818566 6.692394\nCr Pb O\n2 4 10\ndirect\n0.173746 0.173746 0.843641 Cr\n0.826254 0.826254 0.156359 Cr\n0.485151 0.485151 0.759723 Pb\n0.514849 0.514849 0.240277 Pb\n0.141956 0.141956 0.393315 Pb\n0.858044 0.858044 0.606685 Pb\n0.252949 0.747051 0.500000 O\n0.747051 0.252949 0.500000 O\n0.080079 0.619280 0.268729 O\n0.380720 0.919921 0.731271 O\n0.919921 0.380720 0.731271 O\n0.619280 0.080079 0.268729 O\n0.900699 0.900699 0.911491 O\n0.099301 0.099301 0.088509 O\n0.298429 0.298429 0.809051 O\n0.701571 0.701571 0.190949 O\n",
"nsites": 16,
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"volume": 274.19765284340104,
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"formula_full": "Cr2 Pb4 O10",
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{
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{
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]
}