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{
"id": "mp-772798",
"created_at": "2022-09-04T14:42:11.545515Z",
"structure_string": "Ba6 La12 O24\n1.0\n3.261687 5.521501 0.000000\n-3.261687 5.521501 0.000000\n0.000000 0.302480 23.547166\nBa La O\n6 12 24\ndirect\n0.447954 0.227353 0.650651 Ba\n0.227353 0.447954 0.150651 Ba\n0.110165 0.889835 0.750000 Ba\n0.889835 0.110165 0.250000 Ba\n0.552046 0.772647 0.349349 Ba\n0.772647 0.552046 0.849349 Ba\n0.442871 0.218099 0.805901 La\n0.218099 0.442871 0.305901 La\n0.445836 0.227473 0.949580 La\n0.227473 0.445836 0.449580 La\n0.108709 0.883436 0.926451 La\n0.883436 0.108709 0.426451 La\n0.891291 0.116564 0.073549 La\n0.116564 0.891291 0.573549 La\n0.772527 0.554164 0.550420 La\n0.554164 0.772527 0.050420 La\n0.781901 0.557129 0.694099 La\n0.557129 0.781901 0.194099 La\n0.210689 0.078903 0.003188 O\n0.078903 0.210689 0.503188 O\n0.380080 0.962983 0.875508 O\n0.962983 0.380080 0.375508 O\n0.303023 0.101374 0.252858 O\n0.101374 0.303023 0.752858 O\n0.197031 0.528908 0.878921 O\n0.528908 0.197031 0.378921 O\n0.149060 0.767614 0.375846 O\n0.767614 0.149060 0.875846 O\n0.510827 0.489173 0.750000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.489173 0.510827 0.250000 O\n0.232386 0.850940 0.124154 O\n0.850940 0.232386 0.624154 O\n0.471092 0.802969 0.621079 O\n0.802969 0.471092 0.121079 O\n0.696977 0.898626 0.747142 O\n0.898626 0.696977 0.247142 O\n0.037017 0.619920 0.624492 O\n0.619920 0.037017 0.124492 O\n0.789311 0.921097 0.996812 O\n0.921097 0.789311 0.496812 O\n",
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"formula_full": "Ba6 La12 O24",
"formula_reduced": "BaLa2O4",
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"spacegroup": 15
},
{
"id": "mp-31125",
"created_at": "2022-09-04T14:42:02.206312Z",
"structure_string": "Zr4 Cr8 Si10\n1.0\n-2.479766 3.803536 8.061232\n2.479766 -3.803536 8.061232\n2.479766 3.803536 -8.061232\nZr Cr Si\n4 8 10\ndirect\n0.019396 0.141242 0.878154 Zr\n0.980604 0.858758 0.121846 Zr\n0.736912 0.358758 0.378154 Zr\n0.263088 0.641242 0.621846 Zr\n0.308934 0.058934 0.750000 Cr\n0.691066 0.441066 0.750000 Cr\n0.191456 0.438586 0.752869 Cr\n0.808544 0.561414 0.247131 Cr\n0.314283 0.061414 0.252869 Cr\n0.685717 0.938586 0.747131 Cr\n0.691066 0.941066 0.250000 Cr\n0.308934 0.558934 0.250000 Cr\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.998327 0.289118 0.709209 Si\n0.001673 0.710882 0.290791 Si\n0.636646 0.063974 0.572671 Si\n0.363354 0.936026 0.427329 Si\n0.508697 0.436026 0.072671 Si\n0.491303 0.563974 0.927329 Si\n0.579908 0.789118 0.790791 Si\n0.420092 0.210882 0.209209 Si\n",
"nsites": 22,
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"elements": [
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],
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"density": 5.796947540708705,
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"volume": 304.13026740400693,
"volume_molar": 8.325069453106225,
"formula_full": "Zr4 Cr8 Si10",
"formula_reduced": "Zr2Cr4Si5",
"formula_anonymous": "A2B4C5",
"energy": -176.89292036,
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"updated_at": "2021-11-28T01:35:28.990000Z",
"spacegroup": 72
},
{
"id": "mp-1233969",
"created_at": "2022-09-04T14:39:24.246445Z",
"structure_string": "K2 Ca1 Nd4 Nb2 O12\n1.0\n5.831106 0.000000 0.000000\n-2.915553 6.150728 -1.608047\n0.000000 0.327490 9.430218\nK Ca Nd Nb O\n2 1 4 2 12\ndirect\n0.129368 0.258738 0.495334 K\n0.870632 0.741262 0.504666 K\n0.500000 0.000000 0.500000 Ca\n0.122389 0.244779 0.908624 Nd\n0.577574 0.155147 0.177141 Nd\n0.422426 0.844853 0.822859 Nd\n0.877611 0.755222 0.091376 Nd\n0.683516 0.367032 0.742952 Nb\n0.316484 0.632968 0.257048 Nb\n0.016069 0.541384 0.846253 O\n0.219508 0.902060 0.287799 O\n0.245551 0.000000 0.000000 O\n0.780492 0.097940 0.712201 O\n0.682553 0.902060 0.287799 O\n0.754449 0.000000 0.000000 O\n0.317447 0.097940 0.712201 O\n0.983931 0.458616 0.153747 O\n0.679850 0.359699 0.534960 O\n0.320150 0.640301 0.465040 O\n0.474684 0.458616 0.153747 O\n0.525316 0.541384 0.846253 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.061531122987424386,
"volume": 341.2906994122623,
"volume_molar": 9.787145866378536,
"formula_full": "K2 Ca1 Nd4 Nb2 O12",
"formula_reduced": "K2CaNd4Nb2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -168.85375802,
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"spacegroup": 12
},
{
"id": "mp-542300",
"created_at": "2022-09-04T14:44:15.243859Z",
"structure_string": "Na8 B32 O52\n1.0\n18.013124 0.000000 0.000000\n0.000000 6.623019 0.000000\n0.000000 0.751143 8.518185\nNa B O\n8 32 52\ndirect\n0.361861 0.578295 0.039474 Na\n0.861861 0.921705 0.960526 Na\n0.638139 0.421705 0.960526 Na\n0.138139 0.078295 0.039474 Na\n0.400039 0.959706 0.579033 Na\n0.900039 0.540294 0.420967 Na\n0.599961 0.040294 0.420967 Na\n0.099961 0.459706 0.579033 Na\n0.511154 0.597287 0.799838 B\n0.011154 0.902713 0.200162 B\n0.488846 0.402713 0.200162 B\n0.988846 0.097287 0.799838 B\n0.494070 0.245365 0.744100 B\n0.994070 0.254635 0.255900 B\n0.505930 0.754635 0.255900 B\n0.005930 0.745365 0.744100 B\n0.392052 0.493595 0.682804 B\n0.892052 0.006405 0.317196 B\n0.607948 0.506405 0.317196 B\n0.107948 0.993595 0.682804 B\n0.297204 0.552572 0.474967 B\n0.797204 0.947428 0.525033 B\n0.702796 0.447428 0.525033 B\n0.202796 0.052572 0.474967 B\n0.255314 0.475722 0.740038 B\n0.755314 0.024278 0.259962 B\n0.744686 0.524278 0.259962 B\n0.244686 0.975722 0.740038 B\n0.215790 0.580054 0.235557 B\n0.715790 0.919946 0.764443 B\n0.784210 0.419946 0.764443 B\n0.284210 0.080054 0.235557 B\n0.173553 0.513658 0.979927 B\n0.673553 0.986342 0.020073 B\n0.826447 0.486342 0.020073 B\n0.326447 0.013658 0.979927 B\n0.081527 0.558233 0.187526 B\n0.581527 0.941767 0.812474 B\n0.918473 0.441767 0.812474 B\n0.418473 0.058233 0.187526 B\n0.562312 0.727142 0.850399 O\n0.062312 0.772858 0.149601 O\n0.437688 0.272858 0.149601 O\n0.937688 0.227142 0.850399 O\n0.533022 0.392273 0.817723 O\n0.033022 0.107727 0.182277 O\n0.466978 0.607727 0.182277 O\n0.966978 0.892273 0.817723 O\n0.521608 0.055610 0.730999 O\n0.021608 0.444390 0.269001 O\n0.478392 0.944390 0.269001 O\n0.978392 0.555610 0.730999 O\n0.426749 0.294342 0.675009 O\n0.926749 0.205658 0.324991 O\n0.573251 0.705658 0.324991 O\n0.073251 0.794342 0.675009 O\n0.442118 0.646179 0.741415 O\n0.942118 0.853821 0.258585 O\n0.557882 0.353821 0.258585 O\n0.057882 0.146179 0.741415 O\n0.367482 0.574412 0.525322 O\n0.867482 0.925588 0.474678 O\n0.632518 0.425588 0.474678 O\n0.132518 0.074412 0.525322 O\n0.239887 0.491025 0.578983 O\n0.739887 0.008975 0.421017 O\n0.760113 0.508975 0.421017 O\n0.260113 0.991025 0.578983 O\n0.191594 0.463381 0.830986 O\n0.691594 0.036619 0.169014 O\n0.808406 0.536619 0.169014 O\n0.308406 0.963381 0.830986 O\n0.325889 0.472230 0.794348 O\n0.825889 0.027770 0.205652 O\n0.674111 0.527770 0.205652 O\n0.174111 0.972230 0.794348 O\n0.281494 0.593725 0.317578 O\n0.781494 0.906275 0.682422 O\n0.718506 0.406275 0.682422 O\n0.218506 0.093725 0.317578 O\n0.228922 0.591461 0.072518 O\n0.728922 0.908539 0.927482 O\n0.771078 0.408539 0.927482 O\n0.271078 0.091461 0.072518 O\n0.104982 0.473334 0.038832 O\n0.604982 0.026666 0.961168 O\n0.895018 0.526666 0.961168 O\n0.395018 0.973334 0.038832 O\n0.147453 0.555555 0.297906 O\n0.647453 0.944445 0.702094 O\n0.852547 0.444445 0.702094 O\n0.352547 0.055555 0.297906 O\n",
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"volume": 1016.2302247201133,
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"formula_full": "Na8 B32 O52",
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{
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"structure_string": "Na2 V6 O15\n1.0\n0.001512 3.643970 0.006414\n-7.949464 1.818372 -0.293312\n-2.840320 0.015988 10.092650\nNa V O\n2 6 15\ndirect\n0.541742 0.911066 0.343702 Na\n0.455894 0.091083 0.657412 Na\n0.674472 0.652532 0.902374 V\n0.106364 0.785005 0.101022 V\n0.715408 0.564242 0.599655 V\n0.285497 0.432539 0.401852 V\n0.889091 0.219387 0.897284 V\n0.322704 0.347320 0.098366 V\n0.584874 0.841368 0.803468 O\n0.189460 0.621100 0.958183 O\n0.611459 0.775453 0.558504 O\n0.092988 0.810051 0.253895 O\n0.743853 0.516025 0.781109 O\n0.628064 0.740674 0.074088 O\n0.248599 0.498251 0.578930 O\n0.752029 0.497261 0.423831 O\n0.369249 0.259281 0.927351 O\n0.259055 0.481267 0.221401 O\n0.901348 0.194545 0.744621 O\n0.391385 0.221381 0.443036 O\n0.807235 0.380525 0.042501 O\n0.413772 0.157120 0.197012 O\n0.999718 0.000662 0.999270 O\n",
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{
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"structure_string": "V2 P4 O14\n1.0\n4.175686 0.000000 1.135845\n1.636072 7.595307 2.228761\n-0.022134 -0.004173 8.324788\nV P O\n2 4 14\ndirect\n0.265164 0.250000 0.750000 V\n0.734837 0.750000 0.250000 V\n0.675351 0.314054 0.343820 P\n0.333226 0.185946 0.156181 P\n0.324648 0.685945 0.656181 P\n0.666775 0.814056 0.843819 P\n0.888117 0.250000 0.750000 O\n0.111882 0.750000 0.250000 O\n0.490635 0.228168 0.511057 O\n0.229860 0.271832 0.988943 O\n0.509367 0.771832 0.488943 O\n0.770141 0.728169 0.011056 O\n0.444343 0.991378 0.822912 O\n0.258633 0.508621 0.677089 O\n0.555656 0.008621 0.177089 O\n0.741366 0.491379 0.322911 O\n0.014445 0.174805 0.306443 O\n0.985556 0.825195 0.693558 O\n0.495692 0.325195 0.193557 O\n0.504309 0.674805 0.806442 O\n",
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{
"id": "mp-1229057",
"created_at": "2022-09-04T14:39:45.520668Z",
"structure_string": "Al2 Si6 O16\n1.0\n5.042927 0.000000 0.000000\n0.000000 8.878317 0.000000\n0.000000 8.529627 8.970427\nAl Si O\n2 6 16\ndirect\n0.648573 0.652306 0.665850 Al\n0.351427 0.652306 0.165850 Al\n0.860575 0.990282 0.328131 Si\n0.151213 0.338837 0.837768 Si\n0.367709 0.016341 0.168760 Si\n0.848787 0.338837 0.337768 Si\n0.632291 0.016341 0.668760 Si\n0.139425 0.990282 0.828131 Si\n0.377087 0.493056 0.715293 O\n0.139700 0.943087 0.290377 O\n0.897527 0.482243 0.795093 O\n0.638101 0.084525 0.198557 O\n0.102473 0.482243 0.295093 O\n0.361899 0.084525 0.698557 O\n0.622913 0.493056 0.215293 O\n0.860300 0.943087 0.790377 O\n0.751139 0.780301 0.486235 O\n0.254669 0.221444 0.004585 O\n0.745331 0.221444 0.504585 O\n0.248861 0.780301 0.986235 O\n0.567653 0.832021 0.676255 O\n0.927486 0.165557 0.333096 O\n0.072514 0.165557 0.833096 O\n0.432347 0.832021 0.176255 O\n",
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{
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"structure_string": "Ca4 Nb4 Bi2 O16\n1.0\n3.307976 10.066874 0.000000\n-3.307976 10.066874 0.000000\n0.000000 0.112479 5.582786\nCa Nb Bi O\n4 4 2 16\ndirect\n0.873233 0.558035 0.754428 Ca\n0.441965 0.126767 0.745572 Ca\n0.126767 0.441965 0.245572 Ca\n0.558035 0.873233 0.254428 Ca\n0.027801 0.731686 0.742235 Nb\n0.268314 0.972199 0.757765 Nb\n0.972199 0.268314 0.257765 Nb\n0.731686 0.027801 0.242235 Nb\n0.677373 0.322627 0.750000 Bi\n0.322627 0.677373 0.250000 Bi\n0.029376 0.825388 0.061524 O\n0.174612 0.970624 0.438476 O\n0.970624 0.174612 0.938476 O\n0.825388 0.029376 0.561524 O\n0.289804 0.582293 0.607055 O\n0.417707 0.710196 0.892945 O\n0.710196 0.417707 0.392945 O\n0.582293 0.289804 0.107055 O\n0.892600 0.737937 0.471897 O\n0.262063 0.107400 0.028103 O\n0.474483 0.147568 0.352198 O\n0.852432 0.525517 0.147802 O\n0.525517 0.852432 0.647802 O\n0.147568 0.474483 0.852198 O\n0.737937 0.892600 0.971897 O\n0.107400 0.262063 0.528103 O\n",
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