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{
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{
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{
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"structure_string": "Ba4 Sr1 Fe5 O15\n1.0\n4.012234 0.000000 0.000000\n0.000000 4.012234 0.000000\n0.000000 0.000000 20.087900\nBa Sr Fe O\n4 1 5 15\ndirect\n0.500000 0.500000 0.197651 Ba\n0.500000 0.500000 0.399926 Ba\n0.500000 0.500000 0.600074 Ba\n0.500000 0.500000 0.802349 Ba\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.902817 Fe\n0.000000 0.000000 0.097183 Fe\n0.000000 0.000000 0.299277 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.700723 Fe\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.195795 O\n0.000000 0.000000 0.400216 O\n0.000000 0.000000 0.599784 O\n0.000000 0.000000 0.804205 O\n0.000000 0.500000 0.905690 O\n0.000000 0.500000 0.094310 O\n0.000000 0.500000 0.298714 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.701286 O\n0.500000 0.000000 0.905690 O\n0.500000 0.000000 0.094310 O\n0.500000 0.000000 0.298714 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.701286 O\n",
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{
"id": "mp-760680",
"created_at": "2022-09-04T14:43:19.057899Z",
"structure_string": "Li2 Fe12 P7\n1.0\n4.435274 -7.682120 0.000000\n4.435274 7.682120 0.000000\n0.000000 0.000000 3.552446\nLi Fe P\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.449427 0.506315 0.000000 Fe\n0.376112 0.276938 0.500000 Fe\n0.493685 0.943112 0.000000 Fe\n0.900826 0.623888 0.500000 Fe\n0.723062 0.099174 0.500000 Fe\n0.553639 0.760817 0.500000 Fe\n0.056888 0.550573 0.000000 Fe\n0.950995 0.235030 0.000000 Fe\n0.764970 0.715965 0.000000 Fe\n0.207178 0.446361 0.500000 Fe\n0.284035 0.049005 0.000000 Fe\n0.239183 0.792822 0.500000 Fe\n0.618590 0.545122 0.500000 P\n0.454878 0.073468 0.500000 P\n0.333333 0.666667 0.000000 P\n0.926532 0.381410 0.500000 P\n0.747761 0.953255 0.000000 P\n0.205494 0.252239 0.000000 P\n0.046745 0.794506 0.000000 P\n",
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"formula_full": "Li2 Fe12 P7",
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{
"id": "mp-639150",
"created_at": "2022-09-04T14:43:19.065355Z",
"structure_string": "Ba2 In8 Ir2\n1.0\n4.472143 0.000000 0.000000\n0.000000 8.069666 0.000000\n0.000000 0.000000 8.745497\nBa In Ir\n2 8 2\ndirect\n0.000000 0.607767 0.250000 Ba\n0.000000 0.392233 0.750000 Ba\n0.500000 0.944909 0.250000 In\n0.500000 0.055091 0.750000 In\n0.500000 0.700407 0.568337 In\n0.500000 0.299593 0.431663 In\n0.000000 0.000000 0.000000 In\n0.500000 0.700407 0.931663 In\n0.500000 0.299593 0.068337 In\n0.000000 0.000000 0.500000 In\n0.000000 0.815858 0.750000 Ir\n0.000000 0.184142 0.250000 Ir\n",
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"elements": [
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"density": 8.300400869778679,
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"formula_full": "Ba2 In8 Ir2",
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{
"id": "mp-1333973",
"created_at": "2022-09-04T14:43:19.070145Z",
"structure_string": "Sr12 Y2 Ga6 Cu12 O42\n1.0\n2.686153 12.315482 0.000000\n-2.686153 12.315482 0.000000\n0.000000 3.331814 15.339384\nSr Y Ga Cu O\n12 2 6 12 42\ndirect\n0.862014 0.338929 0.052952 Sr\n0.861610 0.337197 0.382798 Sr\n0.859148 0.334819 0.718961 Sr\n0.138831 0.660598 0.282022 Sr\n0.140813 0.664371 0.617384 Sr\n0.137712 0.661732 0.953231 Sr\n0.334819 0.859148 0.218961 Sr\n0.338929 0.862014 0.552952 Sr\n0.337197 0.861610 0.882798 Sr\n0.664371 0.140813 0.117384 Sr\n0.661732 0.137712 0.453231 Sr\n0.660598 0.138831 0.782022 Sr\n0.499816 0.999683 0.166915 Y\n0.999683 0.499816 0.666915 Y\n0.317583 0.682542 0.068755 Ga\n0.318348 0.680424 0.403326 Ga\n0.318941 0.681432 0.736622 Ga\n0.681432 0.318941 0.236622 Ga\n0.682542 0.317583 0.568755 Ga\n0.680424 0.318348 0.903326 Ga\n0.065641 0.560406 0.146309 Cu\n0.064665 0.558613 0.473426 Cu\n0.064174 0.559020 0.819838 Cu\n0.441017 0.935241 0.014374 Cu\n0.440713 0.935181 0.361175 Cu\n0.439097 0.933971 0.688670 Cu\n0.559020 0.064174 0.319838 Cu\n0.560406 0.065641 0.646309 Cu\n0.558613 0.064665 0.973426 Cu\n0.933971 0.439097 0.188670 Cu\n0.935241 0.441017 0.514374 Cu\n0.935181 0.440713 0.861175 Cu\n0.204251 0.165685 0.267956 O\n0.168994 0.201508 0.609211 O\n0.175480 0.172585 0.941986 O\n0.351144 0.645606 0.281540 O\n0.355683 0.646728 0.613996 O\n0.350825 0.649055 0.946756 O\n0.201508 0.168994 0.109211 O\n0.172585 0.175480 0.441986 O\n0.165685 0.204251 0.767956 O\n0.717968 0.139534 0.279511 O\n0.707102 0.147062 0.613943 O\n0.715017 0.140973 0.950764 O\n0.339495 0.296010 0.223097 O\n0.296731 0.339000 0.566086 O\n0.330795 0.330588 0.890575 O\n0.339000 0.296731 0.066086 O\n0.330588 0.330795 0.390575 O\n0.296010 0.339495 0.723097 O\n0.646728 0.355683 0.113996 O\n0.649055 0.350825 0.446756 O\n0.645606 0.351144 0.781540 O\n0.797874 0.831122 0.066113 O\n0.826663 0.824645 0.391534 O\n0.833414 0.795947 0.724698 O\n0.795947 0.833414 0.224698 O\n0.831122 0.797874 0.566113 O\n0.824645 0.826663 0.891534 O\n0.147062 0.707102 0.113943 O\n0.140973 0.715017 0.450764 O\n0.139534 0.717968 0.779511 O\n0.281844 0.860244 0.068252 O\n0.285028 0.857336 0.398991 O\n0.292942 0.852873 0.733123 O\n0.852873 0.292942 0.233123 O\n0.860244 0.281844 0.568252 O\n0.857336 0.285028 0.898991 O\n0.660313 0.703488 0.268387 O\n0.703239 0.660398 0.611482 O\n0.669194 0.668841 0.944085 O\n0.660398 0.703239 0.111482 O\n0.668841 0.669194 0.444085 O\n0.703488 0.660313 0.768387 O\n",
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"formula_full": "Sr12 Y2 Ga6 Cu12 O42",
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{
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"structure_string": "Bi1 As2 Os1\n1.0\n0.000000 3.392788 3.392788\n3.392788 0.000000 3.392788\n3.392788 3.392788 0.000000\nBi As Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 As\n0.250000 0.250000 0.250000 As\n0.750000 0.750000 0.750000 Os\n",
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{
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"structure_string": "Mg10 Si12\n1.0\n5.107513 0.000000 0.000000\n0.194248 6.759002 0.000000\n0.544330 1.342143 12.175657\nMg Si\n10 12\ndirect\n0.922750 0.117131 0.989265 Mg\n0.508475 0.290614 0.594566 Mg\n0.005151 0.095369 0.418557 Mg\n0.067194 0.647771 0.526963 Mg\n0.534063 0.912835 0.837865 Mg\n0.636381 0.229027 0.211962 Mg\n0.460527 0.811784 0.338332 Mg\n0.003763 0.002696 0.671539 Mg\n0.383189 0.405649 0.975275 Mg\n0.404563 0.792147 0.083698 Mg\n0.840457 0.534096 0.042301 Si\n0.053068 0.764865 0.909384 Si\n0.582240 0.912116 0.539396 Si\n0.835164 0.495295 0.356221 Si\n0.136548 0.059230 0.198093 Si\n0.205333 0.258329 0.799513 Si\n0.647241 0.646631 0.690742 Si\n0.363661 0.407344 0.388478 Si\n0.145819 0.439493 0.199838 Si\n0.164721 0.606479 0.745130 Si\n0.719678 0.317868 0.792052 Si\n0.880011 0.756861 0.194461 Si\n",
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{
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"structure_string": "Cu12 As8 O32\n1.0\n8.829225 0.000000 0.000000\n0.000000 6.371685 0.000000\n0.000000 0.472825 11.524372\nCu As O\n12 8 32\ndirect\n0.837008 0.756190 0.633354 Cu\n0.337008 0.243810 0.866646 Cu\n0.162992 0.243810 0.366646 Cu\n0.662992 0.756190 0.133354 Cu\n0.969800 0.383979 0.875614 Cu\n0.469800 0.616021 0.624386 Cu\n0.030200 0.616021 0.124386 Cu\n0.530200 0.383979 0.375614 Cu\n0.810159 0.091564 0.431113 Cu\n0.310159 0.908436 0.068887 Cu\n0.189841 0.908436 0.568887 Cu\n0.689841 0.091564 0.931113 Cu\n0.885416 0.583722 0.368031 As\n0.385416 0.416278 0.131969 As\n0.114584 0.416278 0.631969 As\n0.614584 0.583722 0.868031 As\n0.937622 0.102164 0.151711 As\n0.437622 0.897836 0.348289 As\n0.062378 0.897836 0.848289 As\n0.562378 0.102164 0.651711 As\n0.757210 0.393828 0.418812 O\n0.257210 0.606172 0.081188 O\n0.242790 0.606172 0.581188 O\n0.742790 0.393828 0.918812 O\n0.755950 0.037445 0.102721 O\n0.255950 0.962555 0.397279 O\n0.244050 0.962555 0.897279 O\n0.744050 0.037445 0.602721 O\n0.869417 0.797623 0.457129 O\n0.369417 0.202377 0.042871 O\n0.130583 0.202377 0.542871 O\n0.630583 0.797623 0.957129 O\n0.070135 0.912645 0.120436 O\n0.570135 0.087355 0.379564 O\n0.929865 0.087355 0.879564 O\n0.429865 0.912645 0.620436 O\n0.845534 0.659109 0.223196 O\n0.345534 0.340891 0.276804 O\n0.154466 0.340891 0.776804 O\n0.654466 0.659109 0.723196 O\n0.002866 0.329105 0.083288 O\n0.502866 0.670895 0.416712 O\n0.997134 0.670895 0.916712 O\n0.497134 0.329105 0.583288 O\n0.073292 0.517905 0.366170 O\n0.573292 0.482095 0.133830 O\n0.926708 0.482095 0.633830 O\n0.426708 0.517905 0.866170 O\n0.947451 0.131989 0.300441 O\n0.447451 0.868011 0.199559 O\n0.052549 0.868011 0.699559 O\n0.552549 0.131989 0.800441 O\n",
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"volume": 648.3270622733603,
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"formula_full": "Cu12 As8 O32",
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{
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"structure_string": "Sm10 In8 Pt4\n1.0\n0.000000 0.000000 3.757542\n8.255432 0.000000 0.000000\n0.000000 18.562183 0.000000\nSm In Pt\n10 8 4\ndirect\n0.000000 0.115809 0.414961 Sm\n0.000000 0.884191 0.585039 Sm\n0.000000 0.384191 0.914961 Sm\n0.000000 0.615809 0.085039 Sm\n0.000000 0.242724 0.218795 Sm\n0.000000 0.757276 0.781205 Sm\n0.000000 0.257276 0.718795 Sm\n0.000000 0.742724 0.281205 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.426518 0.350773 In\n0.500000 0.573482 0.649227 In\n0.500000 0.073482 0.850773 In\n0.500000 0.926518 0.149227 In\n0.500000 0.291415 0.067730 In\n0.500000 0.708585 0.932270 In\n0.500000 0.208585 0.567730 In\n0.500000 0.791415 0.432270 In\n0.500000 0.024347 0.302407 Pt\n0.500000 0.975653 0.697593 Pt\n0.500000 0.475653 0.802407 Pt\n0.500000 0.524347 0.197593 Pt\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "In-Pt-Sm",
"density": 9.235551312902597,
"density_atomic": 0.03820761973463992,
"volume": 575.8013755579307,
"volume_molar": 15.761622424597645,
"formula_full": "Sm10 In8 Pt4",
"formula_reduced": "Sm5(In2Pt)2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:10.891000Z",
"spacegroup": 55
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{
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"created_at": "2022-09-04T14:43:18.280468Z",
"structure_string": "La2 Ru4\n1.0\n0.000000 3.863696 3.863696\n3.863696 0.000000 3.863696\n3.863696 3.863696 0.000000\nLa Ru\n2 4\ndirect\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 La\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n",
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"chemical_system": "La-Ru",
"density": 9.818667150990734,
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"volume": 115.35564200581236,
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"formula_full": "La2 Ru4",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:09.058000Z",
"spacegroup": 227
},
{
"id": "mp-1027867",
"created_at": "2022-09-04T14:43:20.776776Z",
"structure_string": "Hf1 Mg14 Zr1\n1.0\n6.446530 0.000000 0.000000\n-3.223265 5.582858 0.000000\n-0.000000 0.000000 10.054473\nHf Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.169293 0.834646 0.125000 Mg\n0.168733 0.834366 0.625000 Mg\n0.665354 0.330707 0.125000 Mg\n0.665634 0.331267 0.625000 Mg\n0.665354 0.834646 0.125000 Mg\n0.665634 0.834366 0.625000 Mg\n0.331150 0.168850 0.375228 Mg\n0.331150 0.168850 0.874772 Mg\n0.331150 0.662301 0.375228 Mg\n0.331150 0.662301 0.874772 Mg\n0.837699 0.168850 0.375228 Mg\n0.837699 0.168850 0.874772 Mg\n0.833333 0.666667 0.374756 Mg\n0.833333 0.666667 0.875244 Mg\n0.166667 0.333333 0.125000 Zr\n",
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"nelements": 3,
"elements": [
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"Mg",
"Zr"
],
"chemical_system": "Hf-Mg-Zr",
"density": 2.799146565180498,
"density_atomic": 0.04421586042706128,
"volume": 361.86110245199654,
"volume_molar": 13.619865590841902,
"formula_full": "Hf1 Mg14 Zr1",
"formula_reduced": "HfMg14Zr",
"formula_anonymous": "ABC14",
"energy": -39.49463832,
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"updated_at": "2021-11-28T01:36:07.663000Z",
"spacegroup": 187
}
]
}