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{
"id": "mp-769060",
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{
"id": "mp-1195568",
"created_at": "2022-09-04T14:40:30.601120Z",
"structure_string": "Ba16 In4 Ag4 S24\n1.0\n9.005266 0.000000 0.000000\n0.000000 8.832552 0.000000\n0.000000 4.336490 17.472182\nBa In Ag S\n16 4 4 24\ndirect\n0.580423 0.782613 0.714320 Ba\n0.080423 0.217387 0.785680 Ba\n0.419577 0.217387 0.285680 Ba\n0.919577 0.782613 0.214320 Ba\n0.577101 0.254232 0.714632 Ba\n0.077101 0.745768 0.785368 Ba\n0.422899 0.745768 0.285368 Ba\n0.922899 0.254232 0.214632 Ba\n0.758294 0.903245 0.958848 Ba\n0.258294 0.096755 0.541152 Ba\n0.241706 0.096755 0.041152 Ba\n0.741706 0.903245 0.458848 Ba\n0.265592 0.609907 0.540255 Ba\n0.765592 0.390093 0.959745 Ba\n0.734408 0.390093 0.459745 Ba\n0.234408 0.609907 0.040255 Ba\n0.880676 0.556378 0.632307 In\n0.380676 0.443622 0.867693 In\n0.119324 0.443622 0.367693 In\n0.619324 0.556378 0.132307 In\n0.371896 0.938153 0.866494 Ag\n0.871896 0.061847 0.633506 Ag\n0.628104 0.061847 0.133506 Ag\n0.128104 0.938153 0.366494 Ag\n0.014310 0.336118 0.597349 S\n0.514310 0.663882 0.902651 S\n0.985690 0.663882 0.402651 S\n0.485690 0.336118 0.097349 S\n0.820217 0.487690 0.771424 S\n0.320217 0.512310 0.728576 S\n0.179783 0.512310 0.228576 S\n0.679783 0.487690 0.271424 S\n0.629118 0.589835 0.573547 S\n0.129118 0.410165 0.926453 S\n0.370882 0.410165 0.426453 S\n0.870882 0.589835 0.073547 S\n0.009639 0.815030 0.598133 S\n0.509639 0.184970 0.901867 S\n0.990361 0.184970 0.401867 S\n0.490361 0.815030 0.098133 S\n0.811740 0.987218 0.778966 S\n0.311740 0.012782 0.721034 S\n0.188260 0.012782 0.221034 S\n0.688260 0.987218 0.278966 S\n0.614218 0.094919 0.569731 S\n0.114218 0.905081 0.930269 S\n0.385782 0.905081 0.430269 S\n0.885782 0.094919 0.069731 S\n",
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"formula_full": "Ba16 In4 Ag4 S24",
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"spacegroup": 14
},
{
"id": "mp-753397",
"created_at": "2022-09-04T14:40:30.637929Z",
"structure_string": "Ga4 Cu2 O8\n1.0\n0.000000 4.212268 4.212268\n4.212268 0.000000 4.212268\n4.212268 4.212268 0.000000\nGa Cu O\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Ga\n0.125000 0.625000 0.625000 Ga\n0.625000 0.625000 0.125000 Ga\n0.625000 0.125000 0.625000 Ga\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Cu\n0.386335 0.840994 0.386335 O\n0.386335 0.386335 0.840994 O\n0.863665 0.863665 0.409006 O\n0.863665 0.409006 0.863665 O\n0.409006 0.863665 0.863665 O\n0.863665 0.863665 0.863665 O\n0.840994 0.386335 0.386335 O\n0.386335 0.386335 0.386335 O\n",
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"density": 5.931922354717267,
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"volume": 149.4782415091266,
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"formula_full": "Ga4 Cu2 O8",
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"energy": -85.29513415999999,
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{
"id": "mp-4083",
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"structure_string": "Mg2 Cu2 As2\n1.0\n3.999856 0.000000 0.000000\n0.000000 3.999856 0.000000\n0.000000 0.000000 6.309001\nMg Cu As\n2 2 2\ndirect\n0.000000 0.500000 0.319718 Mg\n0.500000 0.000000 0.680282 Mg\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.745296 As\n0.500000 0.000000 0.254704 As\n",
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"density": 5.355636399919055,
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"volume": 100.93674816167145,
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"formula_full": "Mg2 Cu2 As2",
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"formula_anonymous": "ABC",
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{
"id": "mp-997017",
"created_at": "2022-09-04T14:40:30.666432Z",
"structure_string": "Ag2 Cl2 O4\n1.0\n2.241839 6.917021 0.000000\n-2.241839 6.917021 0.000000\n0.000000 0.666489 5.227082\nAg Cl O\n2 2 4\ndirect\n0.301150 0.301150 0.733760 Ag\n0.698850 0.698850 0.266240 Ag\n0.689933 0.689933 0.768868 Cl\n0.310067 0.310067 0.231132 Cl\n0.100558 0.823417 0.692322 O\n0.899442 0.176583 0.307678 O\n0.176583 0.899442 0.307678 O\n0.823417 0.100558 0.692322 O\n",
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"formula_full": "Ag2 Cl2 O4",
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"spacegroup": 12
},
{
"id": "mp-1104569",
"created_at": "2022-09-04T14:40:30.675427Z",
"structure_string": "Yb2 Ga4 S8\n1.0\n3.021038 -5.026626 0.000000\n3.021038 5.026626 0.000000\n0.000000 0.000000 10.091376\nYb Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Yb\n0.500000 0.500000 0.250000 Yb\n0.769040 0.235425 0.500000 Ga\n0.230960 0.764575 0.500000 Ga\n0.764575 0.230960 0.000000 Ga\n0.235425 0.769040 0.000000 Ga\n0.352931 0.195806 0.500000 S\n0.647069 0.804194 0.500000 S\n0.804194 0.647069 0.000000 S\n0.195806 0.352931 0.000000 S\n0.500000 0.000000 0.826927 S\n0.000000 0.500000 0.673073 S\n0.500000 0.000000 0.173073 S\n0.000000 0.500000 0.326927 S\n",
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],
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"density": 4.775890133805678,
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{
"id": "mp-1229226",
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"structure_string": "Al8 Cu4 Si8 O32 F4\n1.0\n4.883345 0.000000 0.014780\n0.000000 8.998192 0.000000\n0.043541 0.000000 14.103271\nAl Cu Si O F\n8 4 8 32 4\ndirect\n0.399701 0.367114 0.546835 Al\n0.100299 0.867114 0.953165 Al\n0.600103 0.632577 0.047896 Al\n0.899897 0.132577 0.452104 Al\n0.600299 0.632886 0.453165 Al\n0.899701 0.132886 0.046835 Al\n0.399897 0.367423 0.952104 Al\n0.100103 0.867423 0.547896 Al\n0.357411 0.352971 0.749451 Cu\n0.142589 0.852971 0.750549 Cu\n0.642589 0.647029 0.250549 Cu\n0.857411 0.147029 0.249451 Cu\n0.594483 0.059266 0.645256 Si\n0.905517 0.559266 0.854744 Si\n0.408923 0.939189 0.147060 Si\n0.091077 0.439189 0.352940 Si\n0.405517 0.940734 0.354744 Si\n0.094483 0.440734 0.145256 Si\n0.591077 0.060811 0.852940 Si\n0.908923 0.560811 0.647060 Si\n0.806560 0.008967 0.560467 O\n0.693440 0.508967 0.939533 O\n0.198861 0.982060 0.060525 O\n0.301139 0.482060 0.439475 O\n0.193440 0.991033 0.439533 O\n0.306560 0.491033 0.060467 O\n0.801139 0.017940 0.939475 O\n0.698861 0.517940 0.560525 O\n0.197224 0.466706 0.854474 O\n0.302776 0.966706 0.645526 O\n0.803792 0.536562 0.356137 O\n0.696208 0.036562 0.143863 O\n0.802776 0.533294 0.145526 O\n0.697224 0.033294 0.354474 O\n0.196208 0.463438 0.643863 O\n0.303792 0.963438 0.856137 O\n0.738215 0.024552 0.749424 O\n0.761785 0.524552 0.750576 O\n0.261785 0.975448 0.250576 O\n0.238215 0.475448 0.249424 O\n0.530685 0.242499 0.646594 O\n0.969315 0.742499 0.853406 O\n0.479298 0.758652 0.148640 O\n0.020702 0.258652 0.351360 O\n0.469315 0.757501 0.353406 O\n0.030685 0.257501 0.146594 O\n0.520702 0.241348 0.851360 O\n0.979298 0.741348 0.648640 O\n0.604947 0.244730 0.477940 O\n0.895053 0.744730 0.022060 O\n0.395053 0.755270 0.522060 O\n0.104947 0.255270 0.977940 O\n0.398388 0.745686 0.966337 F\n0.101612 0.245686 0.533663 F\n0.601612 0.254314 0.033663 F\n0.898388 0.754314 0.466337 F\n",
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],
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"volume": 619.709931615786,
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"formula_full": "Al8 Cu4 Si8 O32 F4",
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"energy": -415.61028777,
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{
"id": "mp-1196604",
"created_at": "2022-09-04T14:40:30.692422Z",
"structure_string": "Na4 Ce4 P8 H8 C4 O28\n1.0\n15.596726 0.000000 0.000000\n0.000000 6.679570 0.000000\n0.000000 0.032871 6.752541\nNa Ce P H C O\n4 4 8 8 4 28\ndirect\n0.968293 0.142018 0.190739 Na\n0.468293 0.357982 0.809261 Na\n0.031707 0.857982 0.809261 Na\n0.531707 0.642018 0.190739 Na\n0.890483 0.385288 0.693908 Ce\n0.390483 0.114712 0.306092 Ce\n0.109517 0.614712 0.306092 Ce\n0.609517 0.885288 0.693908 Ce\n0.095078 0.368906 0.812720 P\n0.595078 0.131094 0.187280 P\n0.904922 0.631094 0.187280 P\n0.404922 0.868906 0.812720 P\n0.838433 0.889105 0.528238 P\n0.338433 0.610895 0.471762 P\n0.161567 0.110895 0.471762 P\n0.661567 0.389105 0.528238 P\n0.237427 0.325888 0.687870 H\n0.737427 0.174112 0.312130 H\n0.762573 0.674112 0.312130 H\n0.262573 0.825888 0.687870 H\n0.202260 0.112943 0.822026 H\n0.702260 0.387057 0.177974 H\n0.797740 0.887057 0.177974 H\n0.297740 0.612943 0.822026 H\n0.182585 0.225775 0.711691 C\n0.682585 0.274225 0.288309 C\n0.817415 0.774225 0.288309 C\n0.317415 0.725775 0.711691 C\n0.893616 0.744300 0.650082 O\n0.393616 0.755700 0.349918 O\n0.106384 0.255700 0.349918 O\n0.606384 0.244300 0.650082 O\n0.021293 0.222705 0.860230 O\n0.521293 0.277295 0.139770 O\n0.978707 0.777295 0.139770 O\n0.478707 0.722705 0.860230 O\n0.886741 0.089555 0.496933 O\n0.386741 0.410445 0.503067 O\n0.113259 0.910445 0.503067 O\n0.613259 0.589555 0.496933 O\n0.061617 0.526562 0.663352 O\n0.561617 0.973438 0.336648 O\n0.938383 0.473438 0.336648 O\n0.438383 0.026562 0.663352 O\n0.748078 0.927923 0.612030 O\n0.248078 0.572077 0.387970 O\n0.251922 0.072077 0.387970 O\n0.751922 0.427923 0.612030 O\n0.128359 0.475342 0.000614 O\n0.628359 0.024658 0.999386 O\n0.871641 0.524658 0.999386 O\n0.371641 0.975342 0.000614 O\n0.847607 0.180736 0.915932 O\n0.347607 0.319264 0.084068 O\n0.152393 0.819264 0.084068 O\n0.652393 0.680736 0.915932 O\n",
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{
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"structure_string": "Ta1 Ge1 Rh1\n1.0\n0.000000 3.048545 3.048545\n3.048545 0.000000 3.048545\n3.048545 3.048545 0.000000\nTa Ge Rh\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Rh\n",
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