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{
"id": "mp-867673",
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"structure_string": "Na3 Pt12 O16\n1.0\n0.000000 5.744958 5.744958\n5.744958 0.000000 5.744958\n5.744958 5.744958 0.000000\nNa Pt O\n3 12 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.875229 0.372223 0.124771 Pt\n0.627777 0.124771 0.372223 Pt\n0.875229 0.124771 0.627777 Pt\n0.875229 0.627777 0.372223 Pt\n0.372223 0.124771 0.875229 Pt\n0.627777 0.372223 0.875229 Pt\n0.372223 0.875229 0.627777 Pt\n0.124771 0.627777 0.875229 Pt\n0.372223 0.627777 0.124771 Pt\n0.627777 0.875229 0.124771 Pt\n0.124771 0.372223 0.627777 Pt\n0.124771 0.875229 0.372223 Pt\n0.624485 0.126545 0.624485 O\n0.873455 0.375515 0.375515 O\n0.870609 0.870609 0.388174 O\n0.375515 0.375515 0.873455 O\n0.870609 0.388174 0.870609 O\n0.611826 0.129391 0.129391 O\n0.129391 0.129391 0.129391 O\n0.624485 0.624485 0.624485 O\n0.129391 0.611826 0.129391 O\n0.870609 0.870609 0.870609 O\n0.388174 0.870609 0.870609 O\n0.624485 0.624485 0.126545 O\n0.375515 0.375515 0.375515 O\n0.129391 0.129391 0.611826 O\n0.375515 0.873455 0.375515 O\n0.126545 0.624485 0.624485 O\n",
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"spacegroup": 202
},
{
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"structure_string": "Si4 Ge4 N8\n1.0\n7.613709 0.000000 0.810703\n0.000000 5.945387 0.000000\n-1.937999 0.000000 4.771575\nSi Ge N\n4 4 8\ndirect\n0.111265 0.361423 0.640900 Si\n0.888735 0.861423 0.859100 Si\n0.888735 0.638577 0.359100 Si\n0.111265 0.138577 0.140900 Si\n0.298064 0.881995 0.715904 Ge\n0.701936 0.381995 0.784096 Ge\n0.701936 0.118005 0.284096 Ge\n0.298064 0.618005 0.215904 Ge\n0.134739 0.879583 0.980768 N\n0.865261 0.379583 0.519232 N\n0.865261 0.120417 0.019232 N\n0.134739 0.620417 0.480768 N\n0.186642 0.359755 0.986481 N\n0.813358 0.859755 0.513519 N\n0.813358 0.640245 0.013519 N\n0.186642 0.140245 0.486481 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ge-N-Si",
"density": 3.7948404949428785,
"density_atomic": 0.07100593101290009,
"volume": 225.33328937118196,
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"formula_full": "Si4 Ge4 N8",
"formula_reduced": "SiGeN2",
"formula_anonymous": "ABC2",
"energy": -117.31610989,
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},
{
"id": "mp-1291397",
"created_at": "2022-09-04T14:45:58.300936Z",
"structure_string": "Mn2 Zn4 W2 O12\n1.0\n-0.000003 5.318732 -0.000009\n0.122669 -0.000014 7.979685\n5.332588 -0.000004 0.063866\nMn Zn W O\n2 4 2 12\ndirect\n0.500379 0.499704 0.000381 Mn\n0.999325 0.999918 0.500552 Mn\n0.024974 0.260097 0.015893 Zn\n0.524929 0.239945 0.484026 Zn\n0.975101 0.739940 0.984029 Zn\n0.475060 0.760095 0.515889 Zn\n0.000074 0.500021 0.499949 W\n0.499913 0.999987 0.999944 W\n0.310734 0.413639 0.641054 O\n0.810747 0.086418 0.858843 O\n0.689307 0.586412 0.358841 O\n0.189316 0.913646 0.141056 O\n0.160311 0.554113 0.181326 O\n0.660262 0.945918 0.318557 O\n0.839766 0.445921 0.818564 O\n0.339713 0.054114 0.681316 O\n0.396988 0.228061 0.118271 O\n0.896958 0.271995 0.381621 O\n0.103060 0.728055 0.618272 O\n0.603083 0.772001 0.881620 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mn-O-W-Zn",
"density": 6.833341055463896,
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"volume": 226.28299619791946,
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"formula_full": "Mn2 Zn4 W2 O12",
"formula_reduced": "MnZn2WO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:09Z",
"spacegroup": 14
},
{
"id": "mp-1213816",
"created_at": "2022-09-04T14:45:58.311128Z",
"structure_string": "Cr4 As4 Ru4\n1.0\n0.000000 -3.987157 0.000000\n-6.060452 0.000000 0.000000\n0.000000 0.000000 -7.316095\nCr As Ru\n4 4 4\ndirect\n0.750000 0.966746 0.307590 Cr\n0.250000 0.033254 0.692410 Cr\n0.250000 0.533254 0.807590 Cr\n0.750000 0.466746 0.192410 Cr\n0.750000 0.748354 0.618458 As\n0.250000 0.251646 0.381542 As\n0.250000 0.751646 0.118458 As\n0.750000 0.248354 0.881542 As\n0.750000 0.842867 0.940829 Ru\n0.250000 0.157133 0.059171 Ru\n0.250000 0.657133 0.440829 Ru\n0.750000 0.342867 0.559171 Ru\n",
"nsites": 12,
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"elements": [
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"density": 8.565896391279434,
"density_atomic": 0.06787870637980137,
"volume": 176.78592654457,
"volume_molar": 8.871914450320174,
"formula_full": "Cr4 As4 Ru4",
"formula_reduced": "CrAsRu",
"formula_anonymous": "ABC",
"energy": -95.61551622,
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"updated_at": "2021-11-28T01:37:14.186000Z",
"spacegroup": 62
},
{
"id": "mp-1522936",
"created_at": "2022-09-04T14:45:57.762626Z",
"structure_string": "Ca1 Eu1 Zr1 Ga1 O6\n1.0\n0.000000 -4.024682 -4.024682\n4.024682 0.000000 -4.024682\n4.024682 -4.024682 -0.000000\nCa Eu Zr Ga O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ga\n0.757172 0.242828 0.242828 O\n0.242828 0.757172 0.757172 O\n0.757172 0.242828 0.757172 O\n0.242828 0.757172 0.242828 O\n0.757172 0.757172 0.242828 O\n0.242828 0.242828 0.757172 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Ca-Eu-Ga-O-Zr",
"density": 5.7181639946087905,
"density_atomic": 0.07669645488739325,
"volume": 130.38412289958032,
"volume_molar": 7.85191540970412,
"formula_full": "Ca1 Eu1 Zr1 Ga1 O6",
"formula_reduced": "CaEuZrGaO6",
"formula_anonymous": "ABCDE6",
"energy": -83.82140721,
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"updated_at": "2021-11-28T01:37:09.763000Z",
"spacegroup": 216
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{
"id": "mp-1520873",
"created_at": "2022-09-04T14:45:58.320374Z",
"structure_string": "Sr4 Sm4 Eu4 Sb4 O24\n1.0\n8.507327 0.000000 0.000000\n0.000000 8.505896 0.000000\n0.000000 0.000000 8.522386\nSr Sm Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.250602 0.249685 0.250113 Sm\n0.749398 0.750315 0.250113 Sm\n0.749398 0.249685 0.749887 Sm\n0.250602 0.750315 0.749887 Sm\n0.500000 -0.000000 0.500000 Eu\n0.000000 -0.000000 0.500000 Eu\n0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.749228 0.749880 0.750316 Sb\n0.250772 0.250120 0.750316 Sb\n0.250772 0.749880 0.249684 Sb\n0.749228 0.250120 0.249684 Sb\n0.984129 0.205690 0.285559 O\n0.015871 0.794310 0.285559 O\n0.015871 0.205690 0.714441 O\n0.984129 0.794310 0.714441 O\n0.282567 0.984146 0.209773 O\n0.282567 0.015854 0.790227 O\n0.717433 0.015854 0.209773 O\n0.717433 0.984146 0.790227 O\n0.208610 0.281662 0.984696 O\n0.791390 0.281662 0.015304 O\n0.208610 0.718338 0.015304 O\n0.791390 0.718338 0.984696 O\n0.515433 0.291154 0.218153 O\n0.484567 0.708846 0.218153 O\n0.484567 0.291154 0.781847 O\n0.515433 0.708846 0.781847 O\n0.217767 0.515604 0.291348 O\n0.217767 0.484396 0.708652 O\n0.782233 0.484396 0.291348 O\n0.782233 0.515604 0.708652 O\n0.292473 0.214689 0.516184 O\n0.707527 0.214689 0.483816 O\n0.292473 0.785311 0.483816 O\n0.707527 0.785311 0.516184 O\n",
"nsites": 40,
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"density": 6.5452195021802115,
"density_atomic": 0.06486129211178365,
"volume": 616.7006345026699,
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"formula_full": "Sr4 Sm4 Eu4 Sb4 O24",
"formula_reduced": "SrSmEuSbO6",
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"energy": -321.9151004,
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"spacegroup": 16
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{
"id": "mp-1113025",
"created_at": "2022-09-04T14:45:58.322611Z",
"structure_string": "K2 In1 Cu1 F6\n1.0\n12.413155 0.000000 0.000000\n6.206579 10.750109 0.000000\n6.206579 3.583370 10.135300\nK In Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.246090 0.753910 0.246090 F\n0.753910 0.753910 0.246090 F\n0.753910 0.246090 0.753910 F\n0.753910 0.246090 0.246090 F\n0.246090 0.753910 0.753910 F\n0.246090 0.246090 0.753910 F\n",
"nsites": 10,
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"Cu",
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],
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"volume": 1352.482499523061,
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"formula_full": "K2 In1 Cu1 F6",
"formula_reduced": "K2InCuF6",
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"spacegroup": 225
},
{
"id": "mp-1097685",
"created_at": "2022-09-04T14:45:57.962550Z",
"structure_string": "Na1 Y1 In2\n1.0\n-6.202577 6.475940 8.950473\n6.202577 -6.475940 8.950473\n6.202577 6.475940 -8.950473\nNa Y In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Y\n0.000000 0.251564 0.251564 In\n0.000000 0.748436 0.748436 In\n",
"nsites": 4,
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"elements": [
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"volume": 1438.073087547417,
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"formula_full": "Na1 Y1 In2",
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{
"id": "mp-760348",
"created_at": "2022-09-04T14:45:58.016452Z",
"structure_string": "Li10 Zn3 Ge4 O16\n1.0\n5.374190 0.000000 0.000000\n-0.169907 6.489134 0.000000\n-0.359356 -0.390753 11.043672\nLi Zn Ge O\n10 3 4 16\ndirect\n0.352130 0.742856 0.921714 Li\n0.853397 0.546868 0.825141 Li\n0.827318 0.264145 0.568012 Li\n0.176342 0.925904 0.509780 Li\n0.826708 0.034941 0.342896 Li\n0.390311 0.948043 0.185546 Li\n0.075837 0.201727 0.197522 Li\n0.374889 0.543136 0.169092 Li\n0.633196 0.257275 0.064745 Li\n0.010989 0.474499 0.055052 Li\n0.680160 0.028499 0.819736 Zn\n0.225036 0.496210 0.655502 Zn\n0.851671 0.548161 0.334681 Zn\n0.188840 0.239396 0.907377 Ge\n0.707531 0.762213 0.582288 Ge\n0.339876 0.275567 0.399923 Ge\n0.851976 0.808636 0.081170 Ge\n0.732850 0.777148 0.929208 O\n0.852768 0.262444 0.920304 O\n0.316327 0.016057 0.848645 O\n0.249206 0.477109 0.834751 O\n0.844939 0.546725 0.652137 O\n0.788138 0.004639 0.655908 O\n0.382682 0.720052 0.573948 O\n0.217140 0.246622 0.545829 O\n0.672248 0.298805 0.400285 O\n0.836851 0.796691 0.437450 O\n0.227325 0.042625 0.323499 O\n0.194378 0.458443 0.304722 O\n0.733649 0.574940 0.153811 O\n0.753443 0.030200 0.161762 O\n0.176964 0.755628 0.082428 O\n0.279316 0.284008 0.065108 O\n",
"nsites": 33,
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"density": 3.5018060346090913,
"density_atomic": 0.08568418722617406,
"volume": 385.13523986511535,
"volume_molar": 7.028298866982086,
"formula_full": "Li10 Zn3 Ge4 O16",
"formula_reduced": "Li10Zn3(GeO4)4",
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"energy": -191.35832228,
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"spacegroup": 1
},
{
"id": "mp-1174259",
"created_at": "2022-09-04T14:45:58.688681Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.017899 -0.000056 0.576637\n1.526325 6.264184 0.196317\n-2.975414 0.071480 7.405765\nLi Mn Co O\n4 3 1 8\ndirect\n0.875371 0.875750 0.626510 Li\n0.124629 0.124246 0.373491 Li\n0.622905 0.629072 0.875027 Li\n0.377091 0.370930 0.124975 Li\n0.500014 0.499996 0.499997 Mn\n0.749234 0.749920 0.248426 Mn\n0.250750 0.250091 0.751576 Mn\n0.999998 0.000001 0.000001 Co\n0.819988 0.294188 0.933682 O\n0.180010 0.705813 0.066316 O\n0.569364 0.044298 0.182911 O\n0.430640 0.955703 0.817094 O\n0.319205 0.795176 0.433046 O\n0.680799 0.204817 0.566952 O\n0.069867 0.545952 0.685193 O\n0.930135 0.454048 0.314804 O\n",
"nsites": 16,
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],
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"density": 4.179711217831615,
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"volume": 150.77247834881226,
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"formula_full": "Li4 Mn3 Co1 O8",
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{
"id": "mp-1335070",
"created_at": "2022-09-04T14:45:58.317284Z",
"structure_string": "Li14 Cr9 P16 O56\n1.0\n9.677841 0.000000 0.000000\n-3.055832 10.799708 0.000000\n-1.568936 -6.191059 10.960042\nLi Cr P O\n14 9 16 56\ndirect\n0.935436 0.131893 0.406805 Li\n0.645470 0.023715 0.605325 Li\n0.042310 0.376694 0.086977 Li\n0.439636 0.126941 0.917712 Li\n0.543454 0.373990 0.590250 Li\n0.354179 0.492650 0.172962 Li\n0.855748 0.501721 0.682201 Li\n0.144252 0.498279 0.317799 Li\n0.645821 0.507350 0.827038 Li\n0.456546 0.626010 0.409750 Li\n0.560364 0.873059 0.082288 Li\n0.957690 0.623306 0.913023 Li\n0.354530 0.976285 0.394675 Li\n0.064564 0.868107 0.593195 Li\n0.698990 0.220362 0.079215 Cr\n0.567123 0.255348 0.297807 Cr\n0.196622 0.222492 0.577383 Cr\n0.000000 0.000000 0.000000 Cr\n0.927317 0.729672 0.209004 Cr\n0.072683 0.270328 0.790996 Cr\n0.803378 0.777508 0.422617 Cr\n0.432877 0.744652 0.702193 Cr\n0.301010 0.779638 0.920785 Cr\n0.976520 0.062433 0.223059 P\n0.360353 0.305034 0.006799 P\n0.475567 0.062099 0.727222 P\n0.807918 0.460898 0.132540 P\n0.235760 0.209514 0.338465 P\n0.857901 0.300831 0.508345 P\n0.739859 0.205796 0.841022 P\n0.685473 0.534709 0.369070 P\n0.314527 0.465291 0.630930 P\n0.260141 0.794204 0.158978 P\n0.142099 0.699169 0.491655 P\n0.764240 0.790486 0.661535 P\n0.192082 0.539102 0.867460 P\n0.524433 0.937901 0.272778 P\n0.639647 0.694966 0.993201 P\n0.023480 0.937567 0.776941 P\n0.581939 0.000952 0.160045 O\n0.922226 0.199405 0.136928 O\n0.537525 0.029324 0.335436 O\n0.158053 0.100353 0.271726 O\n0.741362 0.314061 0.203281 O\n0.841010 0.467595 0.019994 O\n0.715391 0.204075 0.480741 O\n0.984524 0.278148 0.476178 O\n0.397679 0.301719 0.134160 O\n0.397898 0.183900 0.386323 O\n0.658273 0.105131 0.769222 O\n0.085845 0.003904 0.667041 O\n0.159094 0.158411 0.439867 O\n0.900703 0.302256 0.634379 O\n0.418260 0.198224 0.639789 O\n0.905156 0.181087 0.889963 O\n0.941081 0.519499 0.211142 O\n0.666945 0.540372 0.085917 O\n0.202411 0.351519 0.247399 O\n0.043490 0.029146 0.842521 O\n0.665804 0.154569 0.943721 O\n0.822263 0.450733 0.412366 O\n0.550938 0.480002 0.289250 O\n0.714487 0.349856 0.753151 O\n0.510826 0.719882 0.021537 O\n0.784054 0.782973 0.031907 O\n0.242136 0.319983 0.698628 O\n0.343456 0.471397 0.517220 O\n0.656544 0.528603 0.482780 O\n0.757864 0.680017 0.301372 O\n0.215946 0.217027 0.968093 O\n0.489174 0.280118 0.978463 O\n0.285513 0.650144 0.246849 O\n0.449062 0.519998 0.710750 O\n0.177737 0.549267 0.587634 O\n0.334196 0.845431 0.056279 O\n0.956510 0.970854 0.157479 O\n0.797589 0.648481 0.752601 O\n0.333055 0.459628 0.914083 O\n0.058919 0.480501 0.788858 O\n0.094844 0.818913 0.110037 O\n0.581740 0.801776 0.360211 O\n0.099297 0.697744 0.365621 O\n0.840906 0.841589 0.560133 O\n0.914155 0.996096 0.332959 O\n0.341727 0.894869 0.230778 O\n0.602102 0.816100 0.613677 O\n0.602321 0.698281 0.865840 O\n0.015476 0.721852 0.523822 O\n0.284609 0.795925 0.519259 O\n0.158990 0.532405 0.980006 O\n0.258638 0.685939 0.796719 O\n0.841947 0.899647 0.728274 O\n0.462475 0.970676 0.664564 O\n0.077774 0.800595 0.863072 O\n0.418061 0.999048 0.839955 O\n",
"nsites": 95,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.8363995512060973,
"density_atomic": 0.08293176166261214,
"volume": 1145.5201010498797,
"volume_molar": 7.26156135992821,
"formula_full": "Li14 Cr9 P16 O56",
"formula_reduced": "Li14Cr9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -381.13163859,
"energy_per_atom": -4.011911985157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.66863859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.166000Z",
"spacegroup": 2
},
{
"id": "mp-1184011",
"created_at": "2022-09-04T14:45:59.386551Z",
"structure_string": "Cu3 Ag1\n1.0\n-1.886414 1.886414 3.767026\n1.886414 -1.886414 3.767026\n1.886414 1.886414 -3.767026\nCu Ag\n3 1\ndirect\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cu",
"Ag"
],
"chemical_system": "Ag-Cu",
"density": 9.244210421788912,
"density_atomic": 0.07459803031804384,
"volume": 53.62071870994799,
"volume_molar": 8.07278789309181,
"formula_full": "Cu3 Ag1",
"formula_reduced": "Cu3Ag",
"formula_anonymous": "AB3",
"energy": -14.76867633,
"energy_per_atom": -3.6921690825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.76867633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.964000Z",
"spacegroup": 139
}
]
}