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{
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{
"id": "mp-1232064",
"created_at": "2022-09-04T14:44:15.387393Z",
"structure_string": "Sm16 Mg8 Se32\n1.0\n8.058695 0.000000 0.000000\n0.000000 13.474440 0.000000\n0.000000 0.000000 13.594838\nSm Mg Se\n16 8 32\ndirect\n0.883307 0.107946 0.685315 Sm\n0.116693 0.892054 0.185315 Sm\n0.883307 0.392054 0.185315 Sm\n0.116693 0.607946 0.685315 Sm\n0.381846 0.127491 0.326345 Sm\n0.618154 0.872509 0.826345 Sm\n0.381846 0.372509 0.826345 Sm\n0.618154 0.627491 0.326345 Sm\n0.628523 0.133539 0.991550 Sm\n0.371477 0.866461 0.491550 Sm\n0.628523 0.366461 0.491550 Sm\n0.371477 0.633539 0.991550 Sm\n0.128790 0.134177 0.992467 Sm\n0.871210 0.865823 0.492467 Sm\n0.128790 0.365823 0.492467 Sm\n0.871210 0.634177 0.992467 Sm\n0.382908 0.111286 0.692031 Mg\n0.617092 0.888714 0.192031 Mg\n0.382908 0.388714 0.192031 Mg\n0.617092 0.611286 0.692031 Mg\n0.878825 0.126398 0.320018 Mg\n0.121175 0.873602 0.820018 Mg\n0.878825 0.373602 0.820018 Mg\n0.121175 0.626398 0.320018 Mg\n0.879869 0.011236 0.879085 Se\n0.120131 0.988764 0.379085 Se\n0.879869 0.488764 0.379085 Se\n0.120131 0.511236 0.879085 Se\n0.379829 0.031630 0.128966 Se\n0.620171 0.968370 0.628966 Se\n0.379829 0.468370 0.628966 Se\n0.620171 0.531630 0.128966 Se\n0.371384 0.023113 0.867313 Se\n0.628616 0.976887 0.367313 Se\n0.371384 0.476887 0.367313 Se\n0.628616 0.523113 0.867313 Se\n0.871603 0.044512 0.138257 Se\n0.128397 0.955488 0.638257 Se\n0.871603 0.455488 0.638257 Se\n0.128397 0.544512 0.138257 Se\n0.879147 0.210010 0.499130 Se\n0.120853 0.789990 0.999130 Se\n0.879147 0.289990 0.999130 Se\n0.120853 0.710010 0.499130 Se\n0.379985 0.210783 0.521918 Se\n0.620015 0.789217 0.021918 Se\n0.379985 0.289217 0.021918 Se\n0.620015 0.710783 0.521918 Se\n0.128565 0.232155 0.776390 Se\n0.871435 0.767845 0.276390 Se\n0.128565 0.267845 0.276390 Se\n0.871435 0.732155 0.776390 Se\n0.632407 0.230344 0.778217 Se\n0.367593 0.769656 0.278217 Se\n0.632407 0.269656 0.278217 Se\n0.367593 0.730344 0.778217 Se\n",
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"formula_full": "Sm16 Mg8 Se32",
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"updated_at": "2021-11-28T01:36:34.162000Z",
"spacegroup": 29
},
{
"id": "mp-28371",
"created_at": "2022-09-04T14:44:12.275673Z",
"structure_string": "K4 Zn6 O8\n1.0\n3.236480 7.516104 0.000000\n-3.236480 7.516104 0.000000\n0.000000 1.338960 5.680000\nK Zn O\n4 6 8\ndirect\n0.004889 0.756553 0.988111 K\n0.756553 0.004889 0.488111 K\n0.995111 0.243447 0.011889 K\n0.243447 0.995111 0.511889 K\n0.426407 0.191309 0.084876 Zn\n0.191309 0.426407 0.584876 Zn\n0.573593 0.808691 0.915124 Zn\n0.480662 0.519338 0.250000 Zn\n0.519338 0.480662 0.750000 Zn\n0.808691 0.573593 0.415124 Zn\n0.613334 0.858270 0.213660 O\n0.618893 0.264479 0.044828 O\n0.735521 0.381107 0.455172 O\n0.381107 0.735521 0.955172 O\n0.141730 0.386666 0.286340 O\n0.386666 0.141730 0.786340 O\n0.858270 0.613334 0.713660 O\n0.264479 0.618893 0.544828 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "K-O-Zn",
"density": 4.067172706224241,
"density_atomic": 0.06513710691445783,
"volume": 276.34018231173116,
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"formula_full": "K4 Zn6 O8",
"formula_reduced": "K2Zn3O4",
"formula_anonymous": "A2B3C4",
"energy": -82.41598901999998,
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"spacegroup": 15
},
{
"id": "mp-1392222",
"created_at": "2022-09-04T14:44:10.899166Z",
"structure_string": "Zn2 Co2 F10\n1.0\n3.112188 4.303629 0.000000\n-3.112188 4.303629 0.000000\n0.000000 3.299013 6.734004\nZn Co F\n2 2 10\ndirect\n0.529456 0.470598 0.245421 Zn\n0.470598 0.529456 0.745421 Zn\n0.998299 0.003168 0.999433 Co\n0.003168 0.998299 0.499433 Co\n0.126600 0.874299 0.749990 F\n0.874299 0.126600 0.249990 F\n0.735654 0.790022 0.622959 F\n0.211953 0.265742 0.873965 F\n0.676587 0.295234 0.952490 F\n0.714321 0.319116 0.542523 F\n0.319116 0.714321 0.042523 F\n0.295234 0.676587 0.452490 F\n0.790022 0.735654 0.122959 F\n0.265742 0.211953 0.373965 F\n",
"nsites": 14,
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"elements": [
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"Co",
"F"
],
"chemical_system": "Co-F-Zn",
"density": 4.038140775391395,
"density_atomic": 0.07761113252211474,
"volume": 180.38649282705416,
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"formula_full": "Zn2 Co2 F10",
"formula_reduced": "ZnCoF5",
"formula_anonymous": "ABC5",
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"spacegroup": 15
},
{
"id": "mp-22607",
"created_at": "2022-09-04T14:44:12.283018Z",
"structure_string": "Zn1 In2 Se4\n1.0\n-2.912133 2.912133 5.856557\n2.912133 -2.912133 5.856557\n2.912133 2.912133 -5.856557\nZn In Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.392046 0.912490 0.043084 Se\n0.869406 0.348962 0.956916 Se\n0.087510 0.130594 0.479556 Se\n0.651038 0.607954 0.520444 Se\n",
"nsites": 7,
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"elements": [
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"In",
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],
"chemical_system": "In-Se-Zn",
"density": 5.106034930538039,
"density_atomic": 0.035234917801979466,
"volume": 198.6665625088175,
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"formula_full": "Zn1 In2 Se4",
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"formula_anonymous": "AB2C4",
"energy": -26.78991719,
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"updated_at": "2021-11-28T01:36:29.550000Z",
"spacegroup": 82
},
{
"id": "mp-1207651",
"created_at": "2022-09-04T14:44:13.693909Z",
"structure_string": "Y4 Mn4 Fe4 O20\n1.0\n5.807582 0.000000 0.000000\n0.000000 7.347169 0.000000\n0.000000 0.000000 8.638728\nY Mn Fe O\n4 4 4 20\ndirect\n0.500000 0.367160 0.330844 Y\n0.500000 0.632840 0.669156 Y\n0.500000 0.132840 0.830844 Y\n0.500000 0.867160 0.169156 Y\n0.250615 0.000000 0.500000 Mn\n0.749385 0.000000 0.500000 Mn\n0.749385 0.500000 0.000000 Mn\n0.250615 0.500000 0.000000 Mn\n0.000000 0.106502 0.146923 Fe\n0.000000 0.893498 0.853077 Fe\n0.000000 0.393498 0.646923 Fe\n0.000000 0.606502 0.353077 Fe\n0.232882 0.000000 0.000000 O\n0.767118 0.000000 0.000000 O\n0.767118 0.500000 0.500000 O\n0.232882 0.500000 0.500000 O\n0.000000 0.349413 0.070754 O\n0.000000 0.650587 0.929246 O\n0.000000 0.150587 0.570754 O\n0.000000 0.849413 0.429246 O\n0.258797 0.107448 0.295591 O\n0.741203 0.892552 0.704409 O\n0.258797 0.892552 0.704409 O\n0.741203 0.392552 0.795591 O\n0.741203 0.107448 0.295591 O\n0.258797 0.607448 0.204409 O\n0.741203 0.607448 0.204409 O\n0.258797 0.392552 0.795591 O\n0.500000 0.338703 0.057855 O\n0.500000 0.661297 0.942145 O\n0.500000 0.161297 0.557855 O\n0.500000 0.838703 0.442145 O\n",
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],
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"density": 5.039813591784355,
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"volume": 368.6083594691474,
"volume_molar": 6.936910706362139,
"formula_full": "Y4 Mn4 Fe4 O20",
"formula_reduced": "YMnFeO5",
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"energy": -275.76986652,
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"updated_at": "2021-11-28T01:36:32.240000Z",
"spacegroup": 55
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{
"id": "mp-1205250",
"created_at": "2022-09-04T14:44:11.064377Z",
"structure_string": "Cu4 H20 I4 O28\n1.0\n5.324274 0.000000 0.000000\n0.000000 6.595626 0.000000\n0.000000 0.000000 15.876543\nCu H I O\n4 20 4 28\ndirect\n0.661794 0.856635 0.436450 Cu\n0.838206 0.143365 0.936450 Cu\n0.161794 0.643365 0.563550 Cu\n0.338206 0.356635 0.063550 Cu\n0.426540 0.426964 0.265930 H\n0.073460 0.573036 0.765930 H\n0.926540 0.073036 0.734070 H\n0.573460 0.926964 0.234070 H\n0.866368 0.461552 0.339668 H\n0.633632 0.538448 0.839668 H\n0.366368 0.038448 0.660332 H\n0.133632 0.961552 0.160332 H\n0.968694 0.034038 0.331895 H\n0.531306 0.965962 0.831895 H\n0.468694 0.465962 0.668105 H\n0.031306 0.534038 0.168105 H\n0.528028 0.257531 0.412289 H\n0.971972 0.742469 0.912289 H\n0.028028 0.242469 0.587711 H\n0.471972 0.757531 0.087711 H\n0.470835 0.199971 0.504837 H\n0.029165 0.800029 0.004837 H\n0.970835 0.300029 0.495163 H\n0.529165 0.699971 0.995163 H\n0.214254 0.703926 0.345452 I\n0.285746 0.296074 0.845452 I\n0.714254 0.796074 0.654548 I\n0.785746 0.203926 0.154548 I\n0.099032 0.719526 0.237171 O\n0.400968 0.280474 0.737171 O\n0.599032 0.780474 0.762829 O\n0.900968 0.219526 0.262829 O\n0.494498 0.874561 0.327594 O\n0.005502 0.125439 0.827594 O\n0.994498 0.625439 0.672406 O\n0.505502 0.374561 0.172406 O\n0.339341 0.702373 0.458664 O\n0.160659 0.297627 0.958664 O\n0.839341 0.797627 0.541336 O\n0.660659 0.202373 0.041336 O\n0.406375 0.457522 0.328617 O\n0.093625 0.542478 0.828617 O\n0.906375 0.042478 0.671383 O\n0.593625 0.957522 0.171383 O\n0.932082 0.543203 0.387574 O\n0.567918 0.456797 0.887574 O\n0.432082 0.956797 0.612426 O\n0.067918 0.043203 0.112426 O\n0.003580 0.942337 0.381921 O\n0.496420 0.057663 0.881921 O\n0.503580 0.557663 0.618079 O\n0.996420 0.442337 0.118079 O\n0.601287 0.187741 0.461209 O\n0.898713 0.812259 0.961209 O\n0.101287 0.312259 0.538791 O\n0.398713 0.687741 0.038791 O\n",
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{
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"structure_string": "Cu4 O2\n1.0\n4.287813 0.000000 0.000000\n0.000000 4.287813 0.000000\n0.000000 0.000000 4.287813\nCu O\n4 2\ndirect\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:43:51.359576Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n1.645647 -2.850344 0.000000\n1.645647 2.850344 0.000000\n0.000000 0.000000 37.074346\nMo W Se S\n3 1 6 2\ndirect\n0.000000 0.000000 0.093912 Mo\n0.333333 0.666667 0.281779 Mo\n0.333333 0.666667 0.657548 Mo\n0.000000 0.000000 0.469663 W\n0.000000 0.000000 0.327254 Se\n0.000000 0.000000 0.703009 Se\n0.333333 0.666667 0.423968 Se\n0.333333 0.666667 0.515362 Se\n0.000000 0.000000 0.236342 Se\n0.000000 0.000000 0.612076 Se\n0.333333 0.666667 0.052522 S\n0.333333 0.666667 0.135313 S\n",
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{
"id": "mp-9855",
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"structure_string": "K2 Hf2 Cu2 S6\n1.0\n1.866132 -7.151093 0.000000\n1.866132 7.151093 0.000000\n0.000000 0.000000 9.762009\nK Hf Cu S\n2 2 2 6\ndirect\n0.745318 0.254682 0.250000 K\n0.254682 0.745318 0.750000 K\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.465448 0.534552 0.250000 Cu\n0.534552 0.465448 0.750000 Cu\n0.619376 0.380624 0.551186 S\n0.380624 0.619376 0.448814 S\n0.380624 0.619376 0.051186 S\n0.936892 0.063108 0.750000 S\n0.063108 0.936892 0.250000 S\n0.619376 0.380624 0.948814 S\n",
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{
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}