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{
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{
"id": "mp-531901",
"created_at": "2022-09-04T14:47:29.695230Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n-5.595201 0.000000 0.000000\n-0.139999 -10.328109 0.000000\n1.627527 2.474276 11.329662\nTi Fe O\n11 13 36\ndirect\n0.827520 0.061232 0.237655 Ti\n0.670440 0.692695 0.764916 Ti\n0.670896 0.192297 0.764437 Ti\n0.994074 0.140668 0.572506 Ti\n0.343375 0.520313 0.093933 Ti\n0.661657 0.476468 0.900777 Ti\n0.009664 0.857153 0.436706 Ti\n0.326353 0.316071 0.239064 Ti\n0.333135 0.804967 0.230430 Ti\n0.985667 0.637311 0.568635 Ti\n0.652677 0.977537 0.902860 Ti\n0.337848 0.023634 0.097682 Fe\n0.015067 0.359428 0.431327 Fe\n0.498855 0.392607 0.568465 Fe\n0.505801 0.107415 0.428303 Fe\n0.163115 0.223668 0.904749 Fe\n0.158731 0.728351 0.905936 Fe\n0.172579 0.439764 0.760973 Fe\n0.835634 0.557202 0.238511 Fe\n0.834078 0.271200 0.094875 Fe\n0.840368 0.774878 0.097417 Fe\n0.492556 0.894118 0.572224 Fe\n0.503923 0.611011 0.428432 Fe\n0.169589 0.938131 0.764100 Fe\n0.862359 0.173267 0.388011 O\n0.074820 0.129401 0.171563 O\n0.234193 0.028617 0.507807 O\n0.352784 0.277556 0.390032 O\n0.527921 0.023302 0.738258 O\n0.529391 0.522147 0.739026 O\n0.659882 0.219596 0.609037 O\n0.761425 0.476988 0.497191 O\n0.898971 0.359310 0.840094 O\n0.015234 0.615778 0.725877 O\n0.015567 0.111190 0.723675 O\n0.199968 0.352680 0.072911 O\n0.185957 0.846022 0.073537 O\n0.140309 0.308977 0.593457 O\n0.318302 0.053754 0.938225 O\n0.318180 0.551587 0.940564 O\n0.434337 0.304509 0.825888 O\n0.433812 0.804705 0.828922 O\n0.561440 0.191626 0.176548 O\n0.577484 0.696691 0.173006 O\n0.676749 0.448989 0.056565 O\n0.687128 0.953615 0.061508 O\n0.857393 0.692544 0.402817 O\n0.805487 0.644729 0.927873 O\n0.803583 0.146716 0.930264 O\n0.991670 0.384888 0.266861 O\n0.980588 0.906274 0.277719 O\n0.115120 0.637787 0.163978 O\n0.228161 0.531794 0.504913 O\n0.339712 0.781247 0.387789 O\n0.478833 0.478282 0.262719 O\n0.489924 0.975125 0.259857 O\n0.648582 0.723340 0.610372 O\n0.769601 0.973158 0.494996 O\n0.890834 0.863126 0.839878 O\n0.130697 0.812564 0.593349 O\n",
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"Fe",
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],
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"density_atomic": 0.09164268215447909,
"volume": 654.7167606777369,
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"formula_full": "Ti11 Fe13 O36",
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"energy": -532.53026239,
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"updated_at": "2021-11-28T01:38:07.744000Z",
"spacegroup": 1
},
{
"id": "mp-1221865",
"created_at": "2022-09-04T14:47:30.410445Z",
"structure_string": "Mn2 In1 Sb1 Pd4\n1.0\n7.547934 -2.279449 0.000000\n7.547934 2.279449 0.000000\n6.859549 0.000000 3.887646\nMn In Sb Pd\n2 1 1 4\ndirect\n0.251379 0.251379 0.251379 Mn\n0.748621 0.748621 0.748621 Mn\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.624648 0.624648 0.624648 Pd\n0.125053 0.125053 0.125053 Pd\n0.874947 0.874947 0.874947 Pd\n0.375352 0.375352 0.375352 Pd\n",
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"elements": [
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"In",
"Sb",
"Pd"
],
"chemical_system": "In-Mn-Pd-Sb",
"density": 9.58444882628713,
"density_atomic": 0.05980194446160439,
"volume": 133.7749143781833,
"volume_molar": 10.070142056779597,
"formula_full": "Mn2 In1 Sb1 Pd4",
"formula_reduced": "Mn2InSbPd4",
"formula_anonymous": "ABC2D4",
"energy": -48.85415354,
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"updated_at": "2021-11-28T01:38:10.227000Z",
"spacegroup": 166
},
{
"id": "mp-754752",
"created_at": "2022-09-04T14:47:30.854564Z",
"structure_string": "Nb4 N4 O4\n1.0\n1.951821 6.626308 0.000000\n-1.951821 6.626308 0.000000\n0.000000 2.063486 6.529450\nNb N O\n4 4 4\ndirect\n0.894506 0.894506 0.215094 Nb\n0.811292 0.811292 0.810459 Nb\n0.188708 0.188708 0.189541 Nb\n0.105494 0.105494 0.784906 Nb\n0.944374 0.944374 0.861250 N\n0.739924 0.739924 0.148109 N\n0.260076 0.260076 0.851891 N\n0.055626 0.055626 0.138750 N\n0.366195 0.366195 0.209944 O\n0.859098 0.859098 0.508673 O\n0.140902 0.140902 0.491327 O\n0.633805 0.633805 0.790056 O\n",
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"volume": 168.89554771187852,
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"formula_full": "Nb4 N4 O4",
"formula_reduced": "NbNO",
"formula_anonymous": "ABC",
"energy": -116.8102885,
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},
{
"id": "mp-1219150",
"created_at": "2022-09-04T14:47:30.888823Z",
"structure_string": "Sm1 In7 Cu5\n1.0\n-2.801747 4.730878 4.735494\n2.801747 -4.730878 4.735494\n2.801747 4.730878 -4.735494\nSm In Cu\n1 7 5\ndirect\n0.000854 0.000854 0.000000 Sm\n0.657478 0.657478 0.000000 In\n0.335305 0.335305 0.000000 In\n0.329615 0.987987 0.341628 In\n0.646359 0.987987 0.658372 In\n0.775039 0.275039 0.500000 In\n0.810666 0.512077 0.298589 In\n0.213488 0.512077 0.701411 In\n0.495509 0.499258 0.491384 Cu\n0.495509 0.004125 0.996251 Cu\n0.007874 0.499258 0.003749 Cu\n0.007874 0.004125 0.508616 Cu\n0.224430 0.724430 0.500000 Cu\n",
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"elements": [
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],
"chemical_system": "Cu-In-Sm",
"density": 8.411577207959214,
"density_atomic": 0.0517782545357794,
"volume": 251.07064957195192,
"volume_molar": 11.630636864822524,
"formula_full": "Sm1 In7 Cu5",
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"formula_anonymous": "AB5C7",
"energy": -45.63785665,
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"updated_at": "2021-11-28T01:38:15.647000Z",
"spacegroup": 44
},
{
"id": "mp-707264",
"created_at": "2022-09-04T14:48:01.847092Z",
"structure_string": "Na2 Ca6 U2 H32 C6 S2 O50 F2\n1.0\n9.642562 0.000000 0.000000\n4.790660 8.374851 0.000000\n0.876191 0.094204 14.234581\nNa Ca U H C S O F\n2 6 2 32 6 2 50 2\ndirect\n0.980972 0.999599 0.712532 Na\n0.019028 0.000401 0.287468 Na\n0.662221 0.888339 0.769050 Ca\n0.337779 0.111661 0.230950 Ca\n0.855349 0.426661 0.773018 Ca\n0.144651 0.573339 0.226982 Ca\n0.396906 0.693435 0.781142 Ca\n0.603094 0.306565 0.218858 Ca\n0.300254 0.335817 0.818321 U\n0.699746 0.664183 0.181679 U\n0.750456 0.949527 0.566650 H\n0.249544 0.050473 0.433350 H\n0.692227 0.112175 0.612138 H\n0.307773 0.887825 0.387862 H\n0.943074 0.296740 0.566946 H\n0.056926 0.703260 0.433054 H\n0.102069 0.192742 0.613230 H\n0.897931 0.807258 0.386770 H\n0.285362 0.761140 0.572082 H\n0.714638 0.238860 0.427918 H\n0.178175 0.699313 0.616359 H\n0.821825 0.300687 0.383641 H\n0.803464 0.477725 0.984472 H\n0.196536 0.522275 0.015528 H\n0.926472 0.293507 0.967682 H\n0.073528 0.706493 0.032318 H\n0.470578 0.691208 0.980975 H\n0.529422 0.308792 0.019025 H\n0.317065 0.669194 0.996065 H\n0.682935 0.330806 0.003935 H\n0.630659 0.005387 0.412770 H\n0.369341 0.994613 0.587230 H\n0.678840 0.832749 0.454553 H\n0.321160 0.167251 0.545447 H\n0.013609 0.373724 0.412910 H\n0.986391 0.626276 0.587090 H\n0.835791 0.490985 0.452090 H\n0.164209 0.509015 0.547910 H\n0.377653 0.623388 0.412519 H\n0.622347 0.376612 0.587481 H\n0.491516 0.678005 0.455170 H\n0.508484 0.321995 0.544830 H\n0.041820 0.663369 0.809464 C\n0.958180 0.336631 0.190536 C\n0.629713 0.264366 0.801837 C\n0.370287 0.735634 0.198163 C\n0.233231 0.077844 0.805984 C\n0.766769 0.922156 0.194016 C\n0.653692 0.668537 0.611321 S\n0.346308 0.331463 0.388679 S\n0.287365 0.342828 0.948619 O\n0.712635 0.657172 0.051381 O\n0.311270 0.335649 0.690686 O\n0.688730 0.664351 0.309314 O\n0.017911 0.540441 0.813354 O\n0.982089 0.459559 0.186646 O\n0.192284 0.624265 0.814864 O\n0.807716 0.375735 0.185136 O\n0.930516 0.806449 0.801159 O\n0.069484 0.193551 0.198841 O\n0.508346 0.409770 0.810784 O\n0.491654 0.590230 0.189216 O\n0.588756 0.153001 0.812662 O\n0.411244 0.846999 0.187338 O\n0.771849 0.233150 0.783434 O\n0.228151 0.766850 0.216566 O\n0.379083 0.054162 0.810244 O\n0.620917 0.945838 0.189756 O\n0.121332 0.228123 0.816191 O\n0.878668 0.771877 0.183809 O\n0.202488 0.967789 0.792090 O\n0.797512 0.032211 0.207910 O\n0.629592 0.535274 0.649995 O\n0.370408 0.464726 0.350005 O\n0.517796 0.823348 0.647864 O\n0.482204 0.176652 0.352136 O\n0.805360 0.648668 0.647821 O\n0.194640 0.351332 0.352179 O\n0.662216 0.667764 0.507208 O\n0.337784 0.332236 0.492792 O\n0.744349 0.995475 0.628433 O\n0.255651 0.004525 0.371567 O\n0.984823 0.253835 0.629393 O\n0.015177 0.746165 0.370607 O\n0.234632 0.757077 0.633617 O\n0.765368 0.242923 0.366383 O\n0.644197 0.927817 0.950570 O\n0.355803 0.072183 0.049430 O\n0.827013 0.383737 0.946914 O\n0.172987 0.616263 0.053086 O\n0.381364 0.695633 0.949598 O\n0.618636 0.304367 0.050402 O\n0.714938 0.912443 0.445774 O\n0.285062 0.087557 0.554226 O\n0.917573 0.377298 0.444367 O\n0.082427 0.622702 0.555633 O\n0.378401 0.711259 0.445640 O\n0.621599 0.288741 0.554360 O\n0.971026 0.958398 0.990655 O\n0.028974 0.041602 0.009345 O\n0.638512 0.671015 0.822462 F\n0.361488 0.328985 0.177538 F\n",
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{
"id": "mp-1028202",
"created_at": "2022-09-04T14:47:29.373073Z",
"structure_string": "Mg14 Al1 Zn1\n1.0\n6.237958 -0.029063 0.000000\n-3.144148 5.445824 0.000000\n0.000000 0.000000 10.284711\nMg Al Zn\n14 1 1\ndirect\n0.168692 0.334345 0.625000 Mg\n0.168916 0.834458 0.625000 Mg\n0.668652 0.334037 0.125000 Mg\n0.665612 0.332864 0.625000 Mg\n0.668652 0.834614 0.125000 Mg\n0.665612 0.832747 0.625000 Mg\n0.328748 0.163850 0.368272 Mg\n0.328748 0.163850 0.881728 Mg\n0.328748 0.664899 0.368272 Mg\n0.328748 0.664899 0.881728 Mg\n0.836585 0.168293 0.373644 Mg\n0.836585 0.168293 0.876356 Mg\n0.836865 0.668433 0.372939 Mg\n0.836865 0.668433 0.877061 Mg\n0.165572 0.332786 0.125000 Al\n0.166400 0.833199 0.125000 Zn\n",
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],
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{
"id": "mp-1206431",
"created_at": "2022-09-04T14:47:29.412716Z",
"structure_string": "In2 Au3\n1.0\n2.318093 -4.015055 0.000000\n2.318093 4.015055 0.000000\n0.000000 0.000000 5.989056\nIn Au\n2 3\ndirect\n0.333333 0.666667 0.179563 In\n0.666667 0.333333 0.820437 In\n0.333333 0.666667 0.647030 Au\n0.666667 0.333333 0.352970 Au\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-17341",
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"structure_string": "Ba6 Mn2 Sb4 O18\n1.0\n5.185133 2.997937 0.000000\n-5.185133 2.997937 0.000000\n0.000000 0.298898 14.826028\nBa Mn Sb O\n6 2 4 18\ndirect\n0.339129 0.673706 0.411916 Ba\n0.326294 0.660871 0.088084 Ba\n0.660871 0.326294 0.588084 Ba\n0.673706 0.339129 0.911916 Ba\n0.997321 0.002679 0.250000 Ba\n0.002679 0.997321 0.750000 Ba\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.677911 0.345593 0.347194 Sb\n0.654407 0.322089 0.152806 Sb\n0.345593 0.677911 0.847194 Sb\n0.322089 0.654407 0.652806 Sb\n0.854399 0.682845 0.405094 O\n0.317155 0.145601 0.094906 O\n0.145601 0.317155 0.594906 O\n0.682845 0.854399 0.905094 O\n0.368277 0.196810 0.424942 O\n0.803190 0.631723 0.075058 O\n0.631723 0.803190 0.575058 O\n0.196810 0.368277 0.924942 O\n0.855556 0.196891 0.413993 O\n0.803109 0.144444 0.086007 O\n0.144444 0.803109 0.586007 O\n0.196891 0.855556 0.913993 O\n0.481569 0.518431 0.750000 O\n0.518431 0.481569 0.250000 O\n0.039932 0.519040 0.757877 O\n0.480960 0.960068 0.742123 O\n0.960068 0.480960 0.242123 O\n0.519040 0.039932 0.257877 O\n",
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"volume": 460.93237630136986,
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"formula_full": "Ba6 Mn2 Sb4 O18",
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{
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