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{
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{
"id": "mp-1190438",
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"structure_string": "Eu2 Co1 Te2 S2 O14\n1.0\n-5.303907 0.000000 0.000000\n-0.506464 -8.046806 0.000000\n2.327851 3.598097 7.162146\nEu Co Te S O\n2 1 2 2 14\ndirect\n0.090988 0.253956 0.989871 Eu\n0.909012 0.746044 0.010129 Eu\n0.000000 0.000000 0.500000 Co\n0.520485 0.265246 0.645655 Te\n0.479515 0.734754 0.354345 Te\n0.770495 0.245829 0.255511 S\n0.229505 0.754171 0.744489 S\n0.907376 0.406349 0.265844 O\n0.092624 0.593651 0.734156 O\n0.877325 0.223241 0.429736 O\n0.122675 0.776759 0.570264 O\n0.484959 0.271750 0.229568 O\n0.515041 0.728250 0.770432 O\n0.818442 0.078157 0.091429 O\n0.181558 0.921843 0.908571 O\n0.732841 0.426997 0.885758 O\n0.267159 0.573003 0.114242 O\n0.268193 0.173526 0.721094 O\n0.731807 0.826474 0.278906 O\n0.752610 0.067665 0.647650 O\n0.247390 0.932335 0.352350 O\n",
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{
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"structure_string": "Ru2 Cl6\n1.0\n3.280390 -5.681802 0.000000\n3.280390 5.681802 0.000000\n0.000000 0.000000 5.708643\nRu Cl\n2 6\ndirect\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.711168 0.000000 0.750000 Cl\n0.711168 0.711168 0.250000 Cl\n0.288832 0.000000 0.250000 Cl\n0.288832 0.288832 0.750000 Cl\n0.000000 0.711168 0.750000 Cl\n0.000000 0.288832 0.250000 Cl\n",
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"spacegroup": 193
},
{
"id": "mp-759466",
"created_at": "2022-09-04T14:40:32.043868Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.250366 0.000000 0.000000\n0.232373 9.203190 0.000000\n0.201685 0.136108 10.081781\nLi Fe B O\n3 8 8 24\ndirect\n0.324365 0.328685 0.411961 Li\n0.325633 0.325019 0.918663 Li\n0.828999 0.824195 0.901527 Li\n0.175050 0.836366 0.634794 Fe\n0.183412 0.502309 0.128320 Fe\n0.312744 0.001930 0.878329 Fe\n0.326474 0.668364 0.375151 Fe\n0.676800 0.333901 0.636114 Fe\n0.666168 0.004954 0.126180 Fe\n0.835182 0.157922 0.375130 Fe\n0.821290 0.501340 0.879987 Fe\n0.165347 0.502267 0.619339 B\n0.165702 0.836645 0.129716 B\n0.342270 0.001562 0.381898 B\n0.333452 0.664524 0.875260 B\n0.661599 0.002265 0.629694 B\n0.676656 0.328233 0.125206 B\n0.832532 0.494227 0.378140 B\n0.827032 0.168230 0.877632 B\n0.095719 0.494654 0.353007 O\n0.083501 0.176342 0.877670 O\n0.184073 0.788401 0.834340 O\n0.244436 0.871309 0.428706 O\n0.197389 0.128571 0.382779 O\n0.208646 0.538218 0.910162 O\n0.329121 0.383846 0.610829 O\n0.326304 0.945828 0.086595 O\n0.248448 0.638296 0.577497 O\n0.265678 0.710504 0.185323 O\n0.418999 0.331746 0.114515 O\n0.408505 0.992117 0.667697 O\n0.593871 0.002300 0.333793 O\n0.590163 0.675513 0.879542 O\n0.672706 0.286044 0.831066 O\n0.728173 0.358638 0.418710 O\n0.675912 0.611700 0.368092 O\n0.696025 0.046008 0.924645 O\n0.831424 0.436371 0.081835 O\n0.828395 0.889617 0.647127 O\n0.742794 0.135548 0.573888 O\n0.793550 0.196798 0.177938 O\n0.907959 0.851078 0.108080 O\n0.916785 0.485646 0.663741 O\n",
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},
{
"id": "mp-555044",
"created_at": "2022-09-04T14:40:32.061268Z",
"structure_string": "Dy4 Cu4 S8\n1.0\n3.958305 0.000000 0.000000\n0.000000 6.253583 0.000000\n0.000000 0.000000 13.477916\nDy Cu S\n4 4 8\ndirect\n0.250000 0.002338 0.633128 Dy\n0.750000 0.502338 0.866872 Dy\n0.750000 0.997662 0.366872 Dy\n0.250000 0.497662 0.133128 Dy\n0.250000 0.375297 0.452857 Cu\n0.750000 0.624703 0.547143 Cu\n0.250000 0.124703 0.952857 Cu\n0.750000 0.875297 0.047143 Cu\n0.750000 0.247486 0.538320 S\n0.750000 0.763154 0.705048 S\n0.250000 0.752514 0.461680 S\n0.750000 0.252514 0.038320 S\n0.250000 0.236846 0.294952 S\n0.250000 0.747486 0.961680 S\n0.250000 0.263154 0.794952 S\n0.750000 0.736846 0.205048 S\n",
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],
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"density": 5.777097004670731,
"density_atomic": 0.04795777922133377,
"volume": 333.6267913106886,
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"formula_full": "Dy4 Cu4 S8",
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"updated_at": "2021-11-28T01:35:00.475000Z",
"spacegroup": 62
},
{
"id": "mp-1042380",
"created_at": "2022-09-04T14:40:32.069319Z",
"structure_string": "Sb4 As8 O28\n1.0\n9.546176 0.000000 0.000000\n0.000000 7.409935 0.000000\n0.000000 3.099595 9.392847\nSb As O\n4 8 28\ndirect\n0.931006 0.196344 0.706652 Sb\n0.431006 0.803656 0.793348 Sb\n0.068994 0.803656 0.293348 Sb\n0.568994 0.196344 0.206652 Sb\n0.749748 0.588613 0.750000 As\n0.249748 0.411387 0.750000 As\n0.250252 0.411387 0.250000 As\n0.750252 0.588613 0.250000 As\n0.708010 0.968275 0.962163 As\n0.208010 0.031725 0.537837 As\n0.291990 0.031725 0.037837 As\n0.791990 0.968275 0.462163 As\n0.682478 0.143283 0.041420 O\n0.182478 0.856717 0.458580 O\n0.317522 0.856717 0.958580 O\n0.817522 0.143283 0.541420 O\n0.568317 0.630927 0.730544 O\n0.068317 0.369073 0.769456 O\n0.431683 0.369073 0.269456 O\n0.931683 0.630927 0.230544 O\n0.823690 0.618093 0.890743 O\n0.323690 0.381907 0.609257 O\n0.176310 0.381907 0.109257 O\n0.676310 0.618093 0.390743 O\n0.830107 0.749410 0.588043 O\n0.330107 0.250590 0.911957 O\n0.169893 0.250590 0.411957 O\n0.669893 0.749410 0.088043 O\n0.908024 0.984446 0.326156 O\n0.408024 0.015554 0.173844 O\n0.091976 0.015554 0.673844 O\n0.591976 0.984446 0.826156 O\n0.732212 0.373273 0.214811 O\n0.232212 0.626727 0.285189 O\n0.267788 0.626727 0.785189 O\n0.767788 0.373273 0.714811 O\n0.621480 0.998728 0.393404 O\n0.121480 0.001272 0.106596 O\n0.378520 0.001272 0.606596 O\n0.878520 0.998728 0.893404 O\n",
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"elements": [
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"formula_full": "Sb4 As8 O28",
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"spacegroup": 14
},
{
"id": "mp-1232258",
"created_at": "2022-09-04T14:40:32.093065Z",
"structure_string": "Lu4 Mg2 Se8\n1.0\n-4.260125 4.260125 4.392400\n4.260125 -4.260125 4.392400\n4.260125 4.260125 -4.392400\nLu Mg Se\n4 2 8\ndirect\n0.875000 0.756885 0.381885 Lu\n0.506885 0.125000 0.881885 Lu\n0.375000 0.493115 0.618115 Lu\n0.243115 0.625000 0.118115 Lu\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.508841 0.379508 0.259828 Se\n0.750987 0.491159 0.870668 Se\n0.119680 0.249013 0.740172 Se\n0.620492 0.880320 0.129332 Se\n0.241159 0.000987 0.370668 Se\n0.999013 0.369680 0.240172 Se\n0.630320 0.870492 0.629332 Se\n0.129508 0.758841 0.759828 Se\n",
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"formula_full": "Lu4 Mg2 Se8",
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{
"id": "mp-1224532",
"created_at": "2022-09-04T14:40:32.099759Z",
"structure_string": "Hf4 Ti6 Ga6\n1.0\n3.883894 -6.727102 0.000000\n3.883894 6.727102 0.000000\n0.000000 0.000000 5.622781\nHf Ti Ga\n4 6 6\ndirect\n0.666667 0.333333 0.000000 Hf\n0.333333 0.666667 0.000000 Hf\n0.333333 0.666667 0.500000 Hf\n0.666667 0.333333 0.500000 Hf\n0.762827 0.762827 0.750000 Ti\n0.237173 0.000000 0.750000 Ti\n0.000000 0.237173 0.750000 Ti\n0.237173 0.237173 0.250000 Ti\n0.762827 0.000000 0.250000 Ti\n0.000000 0.762827 0.250000 Ti\n0.386251 0.386251 0.750000 Ga\n0.613749 0.000000 0.750000 Ga\n0.000000 0.613749 0.750000 Ga\n0.613749 0.613749 0.250000 Ga\n0.386251 0.000000 0.250000 Ga\n0.000000 0.386251 0.250000 Ga\n",
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"formula_full": "Hf4 Ti6 Ga6",
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{
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"structure_string": "Pu1 U1 N2\n1.0\n5.702270 -1.728473 0.000000\n5.702270 1.728473 0.000000\n5.178335 0.000000 2.947600\nPu U N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 U\n0.244969 0.244969 0.244969 N\n0.755031 0.755031 0.755031 N\n",
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{
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"structure_string": "Si4 Ag8 S12\n1.0\n6.718746 0.000000 0.000000\n0.000000 6.742921 0.000000\n0.000000 6.436955 11.795140\nSi Ag S\n4 8 12\ndirect\n0.152675 0.160415 0.994886 Si\n0.652675 0.839585 0.505114 Si\n0.847325 0.839585 0.005114 Si\n0.347325 0.160415 0.494886 Si\n0.520491 0.773536 0.251726 Ag\n0.020491 0.226464 0.248274 Ag\n0.479509 0.226464 0.748274 Ag\n0.979509 0.773536 0.751726 Ag\n0.393883 0.512929 0.113145 Ag\n0.893883 0.487071 0.386855 Ag\n0.606117 0.487071 0.886855 Ag\n0.106117 0.512929 0.613145 Ag\n0.296389 0.125089 0.142661 S\n0.796389 0.874911 0.357339 S\n0.703611 0.874911 0.857339 S\n0.203611 0.125089 0.642661 S\n0.828979 0.152007 0.017325 S\n0.328979 0.847993 0.482675 S\n0.171021 0.847993 0.982675 S\n0.671021 0.152007 0.517325 S\n0.247821 0.440964 0.842004 S\n0.747821 0.559036 0.657996 S\n0.752179 0.559036 0.157996 S\n0.252179 0.440964 0.342004 S\n",
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"formula_full": "Si4 Ag8 S12",
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{
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"structure_string": "Nd1 S1\n1.0\n0.000000 2.876973 2.876973\n2.876973 0.000000 2.876973\n2.876973 2.876973 0.000000\nNd S\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 S\n",
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{
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"structure_string": "Sr1 Co2 N2\n1.0\n3.349992 0.000001 -0.000004\n-1.674995 2.901176 0.000000\n-0.000006 -0.000003 6.174733\nSr Co N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666669 0.333335 0.118979 Co\n0.333331 0.666665 0.881021 Co\n0.666664 0.333332 0.804847 N\n0.333336 0.666668 0.195153 N\n",
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"density_atomic": 0.08331705303705017,
"volume": 60.01172410378648,
"volume_molar": 7.227980996065741,
"formula_full": "Sr1 Co2 N2",
"formula_reduced": "Sr(CoN)2",
"formula_anonymous": "AB2C2",
"energy": -33.72561452,
"energy_per_atom": -6.7451229040000005,
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"energy_uncorrected": -33.00361452,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:04.951000Z",
"spacegroup": 164
},
{
"id": "mp-777277",
"created_at": "2022-09-04T14:40:30.925728Z",
"structure_string": "Li8 Cr12 Cu4 O32\n1.0\n8.358021 0.000000 0.000000\n0.000000 8.314773 0.000000\n0.000000 0.004948 8.347295\nLi Cr Cu O\n8 12 4 32\ndirect\n0.001079 0.252905 0.498928 Li\n0.248930 0.497825 0.253337 Li\n0.748930 0.502175 0.746663 Li\n0.501079 0.747095 0.501072 Li\n0.998991 0.751998 0.003477 Li\n0.751162 0.997892 0.250900 Li\n0.251162 0.002108 0.749100 Li\n0.498991 0.248002 0.996523 Li\n0.627014 0.372933 0.375162 Cr\n0.874342 0.371374 0.125338 Cr\n0.123811 0.376023 0.878605 Cr\n0.623811 0.623977 0.121395 Cr\n0.374342 0.628626 0.874662 Cr\n0.127014 0.627067 0.624838 Cr\n0.377006 0.874639 0.128385 Cr\n0.125809 0.878606 0.376796 Cr\n0.875958 0.879309 0.625602 Cr\n0.375958 0.120691 0.374398 Cr\n0.625809 0.121394 0.623204 Cr\n0.877006 0.125361 0.871615 Cr\n0.374429 0.375468 0.625258 Cu\n0.874429 0.624532 0.374742 Cu\n0.624936 0.873566 0.875131 Cu\n0.124936 0.126434 0.124869 Cu\n0.387828 0.352251 0.382186 O\n0.615433 0.355595 0.615064 O\n0.885895 0.364541 0.888143 O\n0.862714 0.384131 0.360849 O\n0.103482 0.373275 0.114821 O\n0.641519 0.383455 0.135644 O\n0.364419 0.395818 0.865896 O\n0.128397 0.398906 0.639077 O\n0.628397 0.601094 0.360923 O\n0.864419 0.604182 0.134104 O\n0.141519 0.616545 0.864356 O\n0.603482 0.626725 0.885179 O\n0.362714 0.615869 0.639151 O\n0.385895 0.635459 0.111857 O\n0.115433 0.644405 0.384936 O\n0.887828 0.647749 0.617814 O\n0.613860 0.859038 0.117148 O\n0.380862 0.854758 0.891936 O\n0.115625 0.861487 0.612268 O\n0.137393 0.879840 0.148959 O\n0.890687 0.868664 0.396671 O\n0.363184 0.891547 0.370567 O\n0.642393 0.893674 0.628915 O\n0.866419 0.884597 0.854577 O\n0.366419 0.115403 0.145423 O\n0.142393 0.106326 0.371085 O\n0.863184 0.108453 0.629433 O\n0.390687 0.131336 0.603329 O\n0.637393 0.120160 0.851041 O\n0.615625 0.138513 0.387732 O\n0.880862 0.145242 0.108064 O\n0.113860 0.140962 0.882852 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-O",
"density": 4.138199645244932,
"density_atomic": 0.09653580218494101,
"volume": 580.0956612212796,
"volume_molar": 6.238245939535391,
"formula_full": "Li8 Cr12 Cu4 O32",
"formula_reduced": "Li2Cr3CuO8",
"formula_anonymous": "AB2C3D8",
"energy": -415.74957905,
"energy_per_atom": -7.4240996258928575,
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"energy_uncorrected": -369.77757905,
"band_gap": 0.3313999999999999,
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"is_magnetic": true,
"total_magnetization": 19.9999395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.983000Z",
"spacegroup": 4
}
]
}