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{
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{
"id": "mp-777931",
"created_at": "2022-09-04T14:46:33.688856Z",
"structure_string": "Li16 Sn16 S24 O96\n1.0\n9.209099 0.000000 0.000000\n0.000000 9.364406 0.000000\n0.000000 0.000000 26.614500\nLi Sn S O\n16 16 24 96\ndirect\n0.044900 0.620878 0.289407 Li\n0.044900 0.879122 0.789407 Li\n0.127771 0.925617 0.012158 Li\n0.127771 0.574383 0.512158 Li\n0.372229 0.074383 0.512158 Li\n0.372229 0.425617 0.012158 Li\n0.455100 0.120878 0.289407 Li\n0.455100 0.379122 0.789407 Li\n0.544900 0.620878 0.210593 Li\n0.544900 0.879122 0.710593 Li\n0.627771 0.574383 0.987842 Li\n0.627771 0.925617 0.487842 Li\n0.872229 0.425617 0.487842 Li\n0.872229 0.074383 0.987842 Li\n0.955100 0.120878 0.210593 Li\n0.955100 0.379122 0.710593 Li\n0.000017 0.407531 0.070055 Sn\n0.000017 0.092469 0.570055 Sn\n0.997407 0.785894 0.173673 Sn\n0.997407 0.714106 0.673673 Sn\n0.502593 0.285894 0.173673 Sn\n0.502593 0.214106 0.673673 Sn\n0.499983 0.592469 0.570055 Sn\n0.499983 0.907531 0.070055 Sn\n0.500017 0.407531 0.429945 Sn\n0.500017 0.092469 0.929945 Sn\n0.497407 0.714106 0.826327 Sn\n0.497407 0.785894 0.326327 Sn\n0.002593 0.285894 0.326327 Sn\n0.002593 0.214106 0.826327 Sn\n0.999983 0.907531 0.429945 Sn\n0.999983 0.592469 0.929945 Sn\n0.147800 0.942660 0.293062 S\n0.147800 0.557340 0.793062 S\n0.154264 0.261052 0.456898 S\n0.154264 0.238948 0.956898 S\n0.175376 0.086964 0.113437 S\n0.175376 0.413036 0.613437 S\n0.324624 0.586964 0.113437 S\n0.324624 0.913036 0.613437 S\n0.345736 0.761052 0.456898 S\n0.345736 0.738948 0.956898 S\n0.352200 0.442660 0.293062 S\n0.352200 0.057340 0.793062 S\n0.647800 0.557340 0.706938 S\n0.647800 0.942660 0.206938 S\n0.654264 0.261052 0.043102 S\n0.654264 0.238948 0.543102 S\n0.675376 0.086964 0.386563 S\n0.675376 0.413036 0.886563 S\n0.824624 0.586964 0.386563 S\n0.824624 0.913036 0.886563 S\n0.845736 0.761052 0.043102 S\n0.845736 0.738948 0.543102 S\n0.852200 0.442660 0.206938 S\n0.852200 0.057340 0.706938 S\n0.083789 0.398541 0.470532 O\n0.083789 0.101459 0.970532 O\n0.072065 0.066035 0.269111 O\n0.072065 0.433965 0.769111 O\n0.081319 0.138956 0.483694 O\n0.081319 0.361044 0.983694 O\n0.098031 0.927048 0.345556 O\n0.098031 0.572952 0.845556 O\n0.082098 0.183550 0.082796 O\n0.082098 0.316450 0.582796 O\n0.115421 0.808142 0.264557 O\n0.115421 0.691858 0.764557 O\n0.085565 0.030254 0.156216 O\n0.085565 0.469746 0.656216 O\n0.146852 0.236819 0.401949 O\n0.146852 0.263181 0.901949 O\n0.191952 0.469245 0.292097 O\n0.191952 0.030755 0.792097 O\n0.196278 0.662445 0.133519 O\n0.196278 0.837555 0.633519 O\n0.190158 0.760297 0.473859 O\n0.190158 0.739703 0.973859 O\n0.277684 0.033549 0.580229 O\n0.277684 0.466451 0.080229 O\n0.222316 0.533549 0.580229 O\n0.222316 0.966451 0.080229 O\n0.309842 0.239703 0.973859 O\n0.309842 0.260297 0.473859 O\n0.303722 0.162445 0.133519 O\n0.303722 0.337555 0.633519 O\n0.308048 0.969245 0.292097 O\n0.308048 0.530755 0.792097 O\n0.353148 0.736819 0.401949 O\n0.353148 0.763181 0.901949 O\n0.414435 0.969746 0.656216 O\n0.414435 0.530254 0.156216 O\n0.384579 0.308142 0.264557 O\n0.384579 0.191858 0.764557 O\n0.417902 0.683550 0.082796 O\n0.417902 0.816450 0.582796 O\n0.401969 0.072952 0.845556 O\n0.401969 0.427048 0.345556 O\n0.418681 0.861044 0.983694 O\n0.418681 0.638956 0.483694 O\n0.427935 0.566035 0.269111 O\n0.427935 0.933965 0.769111 O\n0.416211 0.601459 0.970532 O\n0.416211 0.898541 0.470532 O\n0.583789 0.398541 0.029468 O\n0.583789 0.101459 0.529468 O\n0.572065 0.066035 0.230889 O\n0.572065 0.433965 0.730889 O\n0.581319 0.138956 0.016306 O\n0.581319 0.361044 0.516306 O\n0.598031 0.572952 0.654444 O\n0.598031 0.927048 0.154444 O\n0.582098 0.183550 0.417204 O\n0.582098 0.316450 0.917204 O\n0.615421 0.808142 0.235443 O\n0.615421 0.691858 0.735443 O\n0.585565 0.030254 0.343784 O\n0.585565 0.469746 0.843784 O\n0.646852 0.236819 0.098051 O\n0.646852 0.263181 0.598051 O\n0.691952 0.469245 0.207903 O\n0.691952 0.030755 0.707903 O\n0.696278 0.662445 0.366481 O\n0.696278 0.837555 0.866481 O\n0.690158 0.760297 0.026141 O\n0.690158 0.739703 0.526141 O\n0.777684 0.466451 0.419771 O\n0.777684 0.033549 0.919771 O\n0.722316 0.966451 0.419771 O\n0.722316 0.533549 0.919771 O\n0.809842 0.260297 0.026141 O\n0.809842 0.239703 0.526141 O\n0.803722 0.162445 0.366481 O\n0.803722 0.337555 0.866481 O\n0.808048 0.530755 0.707903 O\n0.808048 0.969245 0.207903 O\n0.853148 0.736819 0.098051 O\n0.853148 0.763181 0.598051 O\n0.914435 0.530254 0.343784 O\n0.914435 0.969746 0.843784 O\n0.884579 0.308142 0.235443 O\n0.884579 0.191858 0.735443 O\n0.917902 0.683550 0.417204 O\n0.917902 0.816450 0.917204 O\n0.901969 0.427048 0.154444 O\n0.901969 0.072952 0.654444 O\n0.918681 0.638956 0.016306 O\n0.918681 0.861044 0.516306 O\n0.927935 0.566035 0.230889 O\n0.927935 0.933965 0.730889 O\n0.916211 0.601459 0.529468 O\n0.916211 0.898541 0.029468 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Li",
"Sn",
"S",
"O"
],
"chemical_system": "Li-O-S-Sn",
"density": 3.1225301074228615,
"density_atomic": 0.0662259047296165,
"volume": 2295.1743826011484,
"volume_molar": 9.093331053138296,
"formula_full": "Li16 Sn16 S24 O96",
"formula_reduced": "Li2Sn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -970.00585298,
"energy_per_atom": -6.38161745381579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -904.05385298,
"band_gap": 3.6139,
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"is_magnetic": false,
"total_magnetization": 0.0011639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.465000Z",
"spacegroup": 61
},
{
"id": "mp-1247613",
"created_at": "2022-09-04T14:41:17.571278Z",
"structure_string": "Ca32 Mn28 Cr4 O88\n1.0\n10.853459 -0.031173 -0.084184\n-0.041456 15.516678 0.029834\n-0.081217 0.020366 10.849396\nCa Mn Cr O\n32 28 4 88\ndirect\n0.001738 0.106827 0.505177 Ca\n0.997174 0.111021 0.007886 Ca\n0.019683 0.628462 0.497810 Ca\n0.016382 0.629122 0.997105 Ca\n0.536826 0.126604 0.481793 Ca\n0.543245 0.127349 0.984608 Ca\n0.522306 0.624907 0.500502 Ca\n0.523689 0.624529 0.998184 Ca\n0.496920 0.390731 0.001595 Ca\n0.491398 0.391979 0.500609 Ca\n0.496264 0.857656 0.000017 Ca\n0.495461 0.858168 0.500476 Ca\n0.965737 0.386225 0.002051 Ca\n0.966645 0.387367 0.504241 Ca\n0.969201 0.872955 0.007789 Ca\n0.970892 0.873549 0.508538 Ca\n0.231710 0.394727 0.259113 Ca\n0.236318 0.398519 0.758068 Ca\n0.225408 0.873172 0.254004 Ca\n0.225758 0.872710 0.750532 Ca\n0.735475 0.387684 0.250494 Ca\n0.732609 0.386086 0.753840 Ca\n0.739984 0.862332 0.251386 Ca\n0.740378 0.862631 0.750532 Ca\n0.225148 0.115643 0.241222 Ca\n0.222941 0.110418 0.728647 Ca\n0.268919 0.630346 0.260698 Ca\n0.267999 0.630599 0.757489 Ca\n0.780707 0.115657 0.253141 Ca\n0.780659 0.122239 0.752879 Ca\n0.772353 0.625464 0.255849 Ca\n0.771294 0.625071 0.756671 Ca\n0.992578 0.994243 0.755580 Mn\n0.000969 0.502809 0.252383 Mn\n0.001185 0.502797 0.751129 Mn\n0.506177 0.986171 0.234372 Mn\n0.508131 0.986843 0.735116 Mn\n0.497841 0.504475 0.252567 Mn\n0.497879 0.503933 0.753624 Mn\n0.242708 0.996820 0.507150 Mn\n0.249154 0.510845 0.008530 Mn\n0.250036 0.503820 0.504313 Mn\n0.743785 0.997779 0.996709 Mn\n0.743447 0.998399 0.497270 Mn\n0.750185 0.503446 0.003734 Mn\n0.749133 0.503252 0.503276 Mn\n0.266202 0.243020 0.449763 Mn\n0.251392 0.754306 0.005516 Mn\n0.252031 0.751973 0.504764 Mn\n0.756025 0.249678 0.003861 Mn\n0.748434 0.251611 0.505468 Mn\n0.751172 0.747071 0.001782 Mn\n0.750999 0.746799 0.501667 Mn\n0.991668 0.255702 0.758705 Mn\n0.002521 0.750010 0.252351 Mn\n0.002351 0.749750 0.751018 Mn\n0.520983 0.255047 0.252470 Mn\n0.511313 0.253506 0.751264 Mn\n0.500006 0.746271 0.253289 Mn\n0.499926 0.746465 0.753817 Mn\n0.993056 0.993781 0.254242 Cr\n0.236419 0.995514 0.011439 Cr\n0.265209 0.231740 0.940053 Cr\n0.990560 0.254463 0.269172 Cr\n0.108622 0.778562 0.107068 O\n0.108479 0.776030 0.606344 O\n0.585052 0.258960 0.092008 O\n0.565119 0.256931 0.583046 O\n0.611265 0.763862 0.112600 O\n0.610747 0.764342 0.612426 O\n0.401232 0.192864 0.341307 O\n0.392141 0.181489 0.850793 O\n0.398163 0.728948 0.399678 O\n0.397787 0.729044 0.900293 O\n0.926523 0.236995 0.419082 O\n0.912839 0.237443 0.922276 O\n0.893561 0.728555 0.393200 O\n0.893367 0.730780 0.893376 O\n0.160815 0.251734 0.287429 O\n0.172530 0.247846 0.800577 O\n0.148732 0.734228 0.356168 O\n0.148451 0.736462 0.855700 O\n0.659405 0.222070 0.343898 O\n0.657002 0.226082 0.854292 O\n0.644367 0.725424 0.358729 O\n0.644234 0.725817 0.858900 O\n0.358390 0.775947 0.148820 O\n0.357382 0.773107 0.649465 O\n0.862934 0.276395 0.156912 O\n0.848350 0.275135 0.656285 O\n0.861042 0.769434 0.142675 O\n0.860389 0.769036 0.641740 O\n0.357838 0.482596 0.143873 O\n0.357486 0.485875 0.644271 O\n0.347459 0.999762 0.164445 O\n0.349865 0.996891 0.661607 O\n0.859126 0.481556 0.145617 O\n0.857844 0.480498 0.645398 O\n0.840447 0.977745 0.146562 O\n0.844421 0.979728 0.648489 O\n0.144393 0.011514 0.362097 O\n0.140500 0.016268 0.861920 O\n0.147754 0.521120 0.356086 O\n0.148531 0.518319 0.857878 O\n0.628965 0.028254 0.344276 O\n0.630781 0.030160 0.844274 O\n0.643261 0.520343 0.358014 O\n0.642470 0.518948 0.859251 O\n0.394958 0.519868 0.396794 O\n0.392206 0.515012 0.898735 O\n0.884633 0.015048 0.396570 O\n0.885327 0.016604 0.894686 O\n0.895319 0.520731 0.397080 O\n0.895266 0.517962 0.896496 O\n0.108446 0.475330 0.108001 O\n0.108908 0.477086 0.608365 O\n0.095813 0.980190 0.107639 O\n0.096968 0.982732 0.617157 O\n0.609980 0.485305 0.113276 O\n0.609407 0.483658 0.613570 O\n0.584556 0.992477 0.078126 O\n0.586400 0.991757 0.579439 O\n0.009692 0.381278 0.295192 O\n0.015125 0.377829 0.788200 O\n0.004260 0.870224 0.295512 O\n0.002195 0.873530 0.793055 O\n0.496927 0.376606 0.281040 O\n0.489346 0.376697 0.782459 O\n0.516134 0.869871 0.288899 O\n0.515899 0.870524 0.789149 O\n0.484855 0.626195 0.210879 O\n0.486241 0.626455 0.714377 O\n0.996479 0.127692 0.222733 O\n0.997668 0.130380 0.718458 O\n0.995014 0.625625 0.211387 O\n0.995442 0.625578 0.714309 O\n0.222933 0.137444 0.030894 O\n0.232693 0.129249 0.520647 O\n0.235310 0.634711 0.044070 O\n0.237468 0.629383 0.541544 O\n0.751233 0.124688 0.040315 O\n0.746861 0.126073 0.538302 O\n0.746726 0.624576 0.039248 O\n0.744449 0.624156 0.541408 O\n0.272830 0.364766 0.478395 O\n0.289491 0.332209 0.006044 O\n0.281820 0.881588 0.464487 O\n0.282008 0.883583 0.962411 O\n0.747711 0.376210 0.465825 O\n0.748163 0.375651 0.969965 O\n0.747138 0.873032 0.465676 O\n0.745400 0.873963 0.964448 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.032422842043693,
"density_atomic": 0.08319575971248969,
"volume": 1827.0161907924874,
"volume_molar": 7.238518862994326,
"formula_full": "Ca32 Mn28 Cr4 O88",
"formula_reduced": "Ca8Mn7CrO22",
"formula_anonymous": "AB7C8D22",
"energy": -1179.29118481,
"energy_per_atom": -7.758494636907895,
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"energy_uncorrected": -1064.13518481,
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"total_magnetization": 108.0000015,
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"updated_at": "2021-11-28T01:35:16.971000Z",
"spacegroup": 1
},
{
"id": "mp-1199373",
"created_at": "2022-09-04T14:46:38.730929Z",
"structure_string": "Ag8 H64 C24 S16 Cl8 O32\n1.0\n18.445939 0.000000 0.000000\n0.000000 11.611841 0.000000\n-0.597620 0.000000 8.816930\nAg H C S Cl O\n8 64 24 16 8 32\ndirect\n0.236579 0.817735 0.304084 Ag\n0.763421 0.317735 0.195916 Ag\n0.763421 0.182265 0.695916 Ag\n0.236579 0.682265 0.804084 Ag\n0.257477 0.112489 0.965255 Ag\n0.742523 0.612489 0.534745 Ag\n0.742523 0.887511 0.034745 Ag\n0.257477 0.387511 0.465255 Ag\n0.059893 0.691541 0.157506 H\n0.940107 0.191541 0.342494 H\n0.940107 0.308459 0.842494 H\n0.059893 0.808459 0.657506 H\n0.076223 0.797960 0.016658 H\n0.923777 0.297960 0.483342 H\n0.923777 0.202040 0.983342 H\n0.076223 0.702040 0.516658 H\n0.064309 0.649241 0.962636 H\n0.935691 0.149241 0.537364 H\n0.935691 0.350759 0.037364 H\n0.064309 0.850759 0.462636 H\n0.248407 0.524029 0.141373 H\n0.751593 0.024029 0.358627 H\n0.751593 0.475971 0.858627 H\n0.248407 0.975971 0.641373 H\n0.158065 0.488361 0.063988 H\n0.841935 0.988361 0.436012 H\n0.841935 0.511639 0.936012 H\n0.158065 0.011639 0.563988 H\n0.423660 0.926998 0.337251 H\n0.576340 0.426998 0.162749 H\n0.576340 0.073002 0.662749 H\n0.423660 0.573002 0.837251 H\n0.408713 0.891224 0.140437 H\n0.591287 0.391224 0.359563 H\n0.591287 0.108776 0.859563 H\n0.408713 0.608776 0.640437 H\n0.438245 0.034157 0.194469 H\n0.561755 0.534157 0.305531 H\n0.561755 0.965843 0.805531 H\n0.438245 0.465843 0.694469 H\n0.421933 0.270795 0.056504 H\n0.578067 0.770795 0.443496 H\n0.578067 0.729205 0.943496 H\n0.421933 0.229205 0.556504 H\n0.446094 0.165621 0.919001 H\n0.553906 0.665621 0.580999 H\n0.553906 0.834379 0.080999 H\n0.446094 0.334379 0.419001 H\n0.462156 0.314862 0.885583 H\n0.537844 0.814862 0.614417 H\n0.537844 0.685138 0.114417 H\n0.462156 0.185138 0.385583 H\n0.251694 0.399254 0.908436 H\n0.748306 0.899254 0.591564 H\n0.748306 0.600746 0.091564 H\n0.251694 0.100746 0.408436 H\n0.343366 0.436581 0.975388 H\n0.656634 0.936581 0.524612 H\n0.656634 0.563419 0.024612 H\n0.343366 0.063419 0.475388 H\n0.088139 0.366975 0.218594 H\n0.911861 0.866975 0.281406 H\n0.911861 0.633025 0.781406 H\n0.088139 0.133025 0.718594 H\n0.059709 0.412292 0.399417 H\n0.940291 0.912292 0.100583 H\n0.940291 0.587708 0.600583 H\n0.059709 0.087708 0.899417 H\n0.037068 0.498412 0.235830 H\n0.962932 0.998412 0.264170 H\n0.962932 0.501588 0.764170 H\n0.037068 0.001588 0.735830 H\n0.190661 0.544210 0.142754 C\n0.809339 0.044210 0.357246 C\n0.809339 0.455790 0.857246 C\n0.190661 0.955790 0.642754 C\n0.308359 0.402882 0.879896 C\n0.691641 0.902882 0.620104 C\n0.691641 0.597118 0.120104 C\n0.308359 0.097118 0.379896 C\n0.085611 0.708341 0.051338 C\n0.914389 0.208341 0.448662 C\n0.914389 0.291659 0.948662 C\n0.085611 0.791659 0.551338 C\n0.405458 0.959934 0.224849 C\n0.594542 0.459934 0.275151 C\n0.594542 0.040066 0.775151 C\n0.405458 0.540066 0.724849 C\n0.425831 0.253194 0.935721 C\n0.574169 0.753194 0.564279 C\n0.574169 0.746806 0.064279 C\n0.425831 0.246806 0.435721 C\n0.078169 0.441243 0.290206 C\n0.921831 0.941243 0.209794 C\n0.921831 0.558757 0.709794 C\n0.078169 0.058757 0.790206 C\n0.183135 0.691979 0.074964 S\n0.816865 0.191979 0.425036 S\n0.816865 0.308021 0.925036 S\n0.183135 0.808021 0.574964 S\n0.336504 0.257041 0.837215 S\n0.663496 0.757041 0.662785 S\n0.663496 0.742959 0.162785 S\n0.336504 0.242959 0.337215 S\n0.310056 0.996359 0.222225 S\n0.689944 0.496359 0.277775 S\n0.689944 0.003641 0.777775 S\n0.310056 0.503641 0.722225 S\n0.161549 0.521258 0.332596 S\n0.838451 0.021258 0.167404 S\n0.838451 0.478742 0.667404 S\n0.161549 0.978742 0.832596 S\n0.381134 0.613929 0.263206 Cl\n0.618866 0.113929 0.236794 Cl\n0.618866 0.386071 0.736794 Cl\n0.381134 0.886071 0.763206 Cl\n0.112963 0.118625 0.234726 Cl\n0.887037 0.618625 0.265274 Cl\n0.887037 0.881375 0.765274 Cl\n0.112963 0.381375 0.734726 Cl\n0.172648 0.184179 0.172419 O\n0.827352 0.684179 0.327581 O\n0.827352 0.815821 0.827581 O\n0.172648 0.315821 0.672419 O\n0.043963 0.153840 0.159243 O\n0.956037 0.653840 0.340757 O\n0.956037 0.846160 0.840757 O\n0.043963 0.346160 0.659243 O\n0.362281 0.668002 0.116008 O\n0.637719 0.168002 0.383992 O\n0.637719 0.331998 0.883992 O\n0.362281 0.831998 0.616008 O\n0.322244 0.636236 0.364678 O\n0.677756 0.136236 0.135322 O\n0.677756 0.363764 0.635322 O\n0.322244 0.863764 0.864678 O\n0.113109 0.141626 0.397253 O\n0.886891 0.641626 0.102747 O\n0.886891 0.858374 0.602747 O\n0.113109 0.358374 0.897253 O\n0.387700 0.488872 0.242828 O\n0.612300 0.988872 0.257172 O\n0.612300 0.511128 0.757172 O\n0.387700 0.011128 0.742828 O\n0.449088 0.660554 0.330199 O\n0.550912 0.160554 0.169801 O\n0.550912 0.339446 0.669801 O\n0.449088 0.839446 0.830199 O\n0.124757 0.994829 0.209434 O\n0.875243 0.494829 0.290566 O\n0.875243 0.005171 0.790566 O\n0.124757 0.505171 0.709434 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Ag-C-Cl-H-O-S",
"density": 2.219628782143774,
"density_atomic": 0.08048674172311257,
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"volume_molar": 7.482152502479402,
"formula_full": "Ag8 H64 C24 S16 Cl8 O32",
"formula_reduced": "AgH8C3S2ClO4",
"formula_anonymous": "ABC2D3E4F8",
"energy": -752.78092447,
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"updated_at": "2021-11-28T01:37:43.067000Z",
"spacegroup": 14
},
{
"id": "mp-1247571",
"created_at": "2022-09-04T14:41:57.146056Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O88\n1.0\n10.872479 -0.040400 -0.046283\n-0.054630 15.585573 0.004767\n-0.044657 0.002985 10.875683\nSr Ca Mn Cr O\n4 28 24 8 88\ndirect\n0.997511 0.114981 0.503125 Sr\n0.500102 0.387020 0.998768 Sr\n0.242461 0.392155 0.253052 Sr\n0.227907 0.114755 0.234720 Sr\n0.994026 0.108565 0.006080 Ca\n0.015876 0.629245 0.495069 Ca\n0.015591 0.629676 0.997205 Ca\n0.541636 0.127750 0.483997 Ca\n0.546574 0.126359 0.980249 Ca\n0.522416 0.624527 0.497912 Ca\n0.522154 0.623698 0.998619 Ca\n0.498063 0.391209 0.502651 Ca\n0.495253 0.857184 0.001342 Ca\n0.496305 0.857219 0.501519 Ca\n0.964970 0.388215 0.002957 Ca\n0.961616 0.387904 0.501168 Ca\n0.969801 0.871502 0.009216 Ca\n0.968963 0.871907 0.504943 Ca\n0.235342 0.397972 0.743923 Ca\n0.224435 0.871399 0.254502 Ca\n0.227459 0.869660 0.753048 Ca\n0.736406 0.389881 0.252163 Ca\n0.732052 0.385675 0.747634 Ca\n0.742519 0.862129 0.252149 Ca\n0.739261 0.862602 0.748982 Ca\n0.224998 0.110074 0.740961 Ca\n0.269008 0.631911 0.256574 Ca\n0.270246 0.631202 0.757854 Ca\n0.775506 0.117070 0.248035 Ca\n0.780178 0.119025 0.752394 Ca\n0.770096 0.625531 0.253166 Ca\n0.769865 0.624364 0.756285 Ca\n0.001231 0.504003 0.250330 Mn\n0.000863 0.502921 0.750849 Mn\n0.508429 0.983702 0.233778 Mn\n0.507395 0.984545 0.736264 Mn\n0.499704 0.506304 0.251880 Mn\n0.496644 0.505532 0.749923 Mn\n0.248199 0.513480 0.002857 Mn\n0.247370 0.514038 0.504339 Mn\n0.744730 0.995693 0.994672 Mn\n0.741880 0.997606 0.496403 Mn\n0.750818 0.504347 0.001454 Mn\n0.748817 0.504923 0.503104 Mn\n0.251163 0.753825 0.004721 Mn\n0.251502 0.754146 0.505022 Mn\n0.755680 0.249977 0.001905 Mn\n0.749260 0.251222 0.502982 Mn\n0.750570 0.747223 0.000732 Mn\n0.750483 0.746932 0.501693 Mn\n0.001870 0.749856 0.251236 Mn\n0.001565 0.748971 0.749916 Mn\n0.519533 0.255928 0.252957 Mn\n0.514512 0.254257 0.748488 Mn\n0.500356 0.747029 0.253418 Mn\n0.500661 0.746363 0.753842 Mn\n0.992144 0.993485 0.253734 Cr\n0.994251 0.991206 0.756393 Cr\n0.237278 0.991324 0.007698 Cr\n0.237761 0.992734 0.514888 Cr\n0.262792 0.234423 0.939057 Cr\n0.267488 0.233945 0.457334 Cr\n0.979912 0.256203 0.264856 Cr\n0.987559 0.256149 0.766784 Cr\n0.108830 0.778584 0.106582 O\n0.108474 0.779458 0.606309 O\n0.588433 0.249614 0.089615 O\n0.584950 0.257937 0.584748 O\n0.611758 0.765953 0.113323 O\n0.611484 0.765284 0.613458 O\n0.393937 0.196548 0.356418 O\n0.394860 0.187703 0.852596 O\n0.397451 0.728882 0.399986 O\n0.397811 0.728201 0.899978 O\n0.907435 0.244666 0.419912 O\n0.923481 0.239722 0.926593 O\n0.893215 0.730087 0.392718 O\n0.894296 0.730707 0.892277 O\n0.155169 0.246421 0.336418 O\n0.170997 0.250493 0.801688 O\n0.148452 0.735830 0.355202 O\n0.148007 0.735751 0.854304 O\n0.660749 0.222590 0.353831 O\n0.662217 0.226416 0.851557 O\n0.644003 0.726120 0.359085 O\n0.643785 0.725506 0.858724 O\n0.358146 0.775460 0.148786 O\n0.358894 0.774427 0.648800 O\n0.848504 0.279732 0.152523 O\n0.855715 0.276800 0.652421 O\n0.860677 0.768901 0.141512 O\n0.861292 0.770071 0.641367 O\n0.361836 0.491778 0.136187 O\n0.355778 0.491413 0.639828 O\n0.352711 0.994350 0.157295 O\n0.347574 0.994404 0.669888 O\n0.859940 0.483184 0.143861 O\n0.857615 0.481449 0.645609 O\n0.843144 0.976128 0.141718 O\n0.846233 0.979482 0.647701 O\n0.141315 0.010109 0.366267 O\n0.141257 0.008253 0.859116 O\n0.146113 0.523579 0.356220 O\n0.148146 0.520890 0.853127 O\n0.625984 0.029584 0.344515 O\n0.632677 0.027524 0.843083 O\n0.641356 0.522438 0.360572 O\n0.639814 0.518154 0.858979 O\n0.390256 0.513464 0.395176 O\n0.389329 0.517902 0.891979 O\n0.878050 0.013862 0.390219 O\n0.887984 0.012728 0.890054 O\n0.894108 0.519362 0.395130 O\n0.895994 0.520426 0.894371 O\n0.108158 0.479647 0.104088 O\n0.107619 0.476490 0.604167 O\n0.097603 0.982369 0.107437 O\n0.096833 0.979061 0.615061 O\n0.615459 0.488985 0.116668 O\n0.609117 0.486692 0.612170 O\n0.589958 0.991958 0.078739 O\n0.584800 0.992515 0.579815 O\n0.012038 0.381282 0.287600 O\n0.016708 0.380638 0.790992 O\n0.003128 0.870443 0.292848 O\n0.004054 0.872673 0.793744 O\n0.496004 0.378837 0.277400 O\n0.487039 0.378102 0.768480 O\n0.516716 0.870234 0.291671 O\n0.516453 0.869517 0.791515 O\n0.486756 0.628507 0.213366 O\n0.488067 0.627731 0.711830 O\n0.992397 0.130069 0.220827 O\n0.999116 0.126484 0.730099 O\n0.993095 0.626919 0.211514 O\n0.992810 0.626720 0.709946 O\n0.218988 0.135319 0.015381 O\n0.241823 0.131413 0.535693 O\n0.233696 0.636171 0.042380 O\n0.233600 0.636240 0.543401 O\n0.757409 0.122594 0.032544 O\n0.749613 0.125827 0.540293 O\n0.745948 0.625888 0.036747 O\n0.745512 0.625165 0.540725 O\n0.291448 0.331464 0.531322 O\n0.277692 0.329219 0.022115 O\n0.282492 0.881772 0.465039 O\n0.282030 0.880122 0.961592 O\n0.743264 0.377867 0.467672 O\n0.748350 0.376405 0.964657 O\n0.745830 0.872650 0.466834 O\n0.747586 0.872741 0.961987 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
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"formula_full": "Sr4 Ca28 Mn24 Cr8 O88",
"formula_reduced": "SrCa7Mn6Cr2O22",
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"energy": -1180.34399763,
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"updated_at": "2021-11-28T01:35:35.750000Z",
"spacegroup": 1
},
{
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{
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{
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"nsites": 152,
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"elements": [
"Tl",
"Mo",
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],
"chemical_system": "Mo-O-Tl",
"density": 5.562125027648502,
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"formula_full": "Tl16 Mo32 O104",
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"updated_at": "2021-11-28T01:34:29.181000Z",
"spacegroup": 61
},
{
"id": "mp-1247663",
"created_at": "2022-09-04T14:46:00.157885Z",
"structure_string": "Ca32 Ti12 Mn20 O88\n1.0\n10.932562 -0.037064 -0.135601\n-0.051009 15.602211 0.035711\n-0.131854 0.025351 10.946598\nCa Ti Mn O\n32 12 20 88\ndirect\n0.979835 0.116206 0.519399 Ca\n0.982014 0.117494 0.019139 Ca\n0.012143 0.625496 0.506493 Ca\n0.004633 0.624592 0.991445 Ca\n0.542191 0.119567 0.487079 Ca\n0.541702 0.122669 0.986474 Ca\n0.524706 0.623847 0.504152 Ca\n0.528242 0.623713 0.001525 Ca\n0.498496 0.390287 0.001200 Ca\n0.496058 0.391966 0.504568 Ca\n0.504948 0.855779 0.992747 Ca\n0.500175 0.854806 0.494714 Ca\n0.966178 0.389621 0.997869 Ca\n0.963141 0.388241 0.507625 Ca\n0.967336 0.866119 0.007435 Ca\n0.968206 0.866759 0.507968 Ca\n0.239023 0.398433 0.260562 Ca\n0.235264 0.399014 0.756113 Ca\n0.233725 0.858725 0.261147 Ca\n0.230883 0.859222 0.758592 Ca\n0.726357 0.388427 0.254831 Ca\n0.729049 0.389127 0.755951 Ca\n0.725159 0.863090 0.243767 Ca\n0.727313 0.861599 0.745210 Ca\n0.223358 0.118483 0.219734 Ca\n0.225851 0.117894 0.721357 Ca\n0.275609 0.627687 0.270950 Ca\n0.267391 0.627278 0.754156 Ca\n0.773694 0.120328 0.253994 Ca\n0.772952 0.122848 0.754082 Ca\n0.757019 0.624293 0.254965 Ca\n0.767993 0.623322 0.756268 Ca\n0.991060 0.989995 0.260191 Ti\n0.989868 0.992485 0.759874 Ti\n0.998492 0.502195 0.254894 Ti\n0.237306 0.989339 0.006075 Ti\n0.236104 0.991981 0.505194 Ti\n0.249541 0.509506 0.010647 Ti\n0.264775 0.240025 0.930373 Ti\n0.262728 0.235257 0.432811 Ti\n0.251759 0.744374 0.009425 Ti\n0.985045 0.256744 0.272977 Ti\n0.989381 0.256899 0.770755 Ti\n0.000107 0.743504 0.251836 Ti\n0.001395 0.502284 0.749742 Mn\n0.502324 0.993098 0.228324 Mn\n0.503326 0.992396 0.728430 Mn\n0.497716 0.502644 0.256399 Mn\n0.496413 0.504009 0.754675 Mn\n0.250879 0.506899 0.506597 Mn\n0.744112 0.996405 0.991995 Mn\n0.744779 0.994920 0.492257 Mn\n0.748012 0.501610 0.004367 Mn\n0.747188 0.502749 0.506441 Mn\n0.250629 0.748896 0.508401 Mn\n0.746332 0.251851 0.008237 Mn\n0.744661 0.251182 0.506203 Mn\n0.751494 0.746426 0.999770 Mn\n0.750737 0.746470 0.501224 Mn\n0.001081 0.748484 0.751402 Mn\n0.510342 0.253103 0.255660 Mn\n0.514184 0.254310 0.754157 Mn\n0.498443 0.745685 0.254455 Mn\n0.498181 0.745244 0.752318 Mn\n0.109567 0.777370 0.109819 O\n0.109563 0.777022 0.606652 O\n0.560001 0.253707 0.088308 O\n0.580362 0.253740 0.586869 O\n0.608032 0.761935 0.113720 O\n0.612155 0.761414 0.610473 O\n0.390948 0.177907 0.357218 O\n0.391164 0.180499 0.853253 O\n0.397382 0.728824 0.404172 O\n0.390360 0.728077 0.908922 O\n0.917067 0.241333 0.420900 O\n0.929939 0.243192 0.920377 O\n0.898602 0.729495 0.390233 O\n0.894202 0.733072 0.895466 O\n0.171275 0.253054 0.290315 O\n0.173809 0.252332 0.786053 O\n0.149739 0.736665 0.356718 O\n0.147002 0.734347 0.860249 O\n0.659218 0.225985 0.351816 O\n0.661880 0.225778 0.854164 O\n0.643734 0.728335 0.356803 O\n0.643610 0.726306 0.860968 O\n0.352191 0.762433 0.154078 O\n0.351473 0.767839 0.650723 O\n0.855565 0.272646 0.162539 O\n0.856709 0.270556 0.660773 O\n0.860509 0.771210 0.144156 O\n0.861785 0.772550 0.643928 O\n0.356312 0.486900 0.147446 O\n0.353640 0.486764 0.648855 O\n0.364011 0.035967 0.108103 O\n0.365678 0.035856 0.608128 O\n0.862131 0.479429 0.143484 O\n0.859895 0.478026 0.645939 O\n0.861430 0.979219 0.148954 O\n0.860472 0.979257 0.647733 O\n0.167733 0.014701 0.352008 O\n0.170407 0.016323 0.855055 O\n0.151214 0.516094 0.354975 O\n0.146920 0.516806 0.859020 O\n0.635728 0.028090 0.346510 O\n0.634241 0.030029 0.845420 O\n0.641899 0.519358 0.360477 O\n0.640002 0.521861 0.862982 O\n0.393410 0.518005 0.403978 O\n0.388245 0.517628 0.903508 O\n0.896012 0.013105 0.396181 O\n0.894286 0.014921 0.895748 O\n0.901094 0.518088 0.389307 O\n0.896395 0.514237 0.889362 O\n0.113469 0.468504 0.105239 O\n0.108628 0.476301 0.603295 O\n0.109179 0.984777 0.108586 O\n0.109618 0.983925 0.609005 O\n0.606287 0.486031 0.121186 O\n0.605372 0.488222 0.620885 O\n0.602164 0.982480 0.082325 O\n0.602602 0.981331 0.582016 O\n0.013283 0.376286 0.293065 O\n0.016410 0.376233 0.784589 O\n0.014622 0.876165 0.294602 O\n0.017515 0.879669 0.797474 O\n0.492300 0.377733 0.286967 O\n0.497150 0.379034 0.783645 O\n0.498097 0.870464 0.281506 O\n0.500712 0.869609 0.781449 O\n0.487511 0.624849 0.215549 O\n0.481868 0.625348 0.715714 O\n0.998590 0.130420 0.231719 O\n0.999748 0.128444 0.730833 O\n0.999513 0.624872 0.210059 O\n0.993626 0.622203 0.717005 O\n0.185222 0.167613 0.028989 O\n0.184053 0.158637 0.526684 O\n0.226698 0.624798 0.048507 O\n0.229828 0.631569 0.540545 O\n0.756723 0.127014 0.041444 O\n0.755370 0.125671 0.538046 O\n0.753403 0.623687 0.041530 O\n0.750761 0.624571 0.540439 O\n0.290488 0.340905 0.491932 O\n0.286203 0.350220 0.977964 O\n0.281290 0.882660 0.474296 O\n0.281790 0.879868 0.976084 O\n0.746300 0.376592 0.470180 O\n0.745176 0.376697 0.970576 O\n0.752003 0.869745 0.458763 O\n0.748854 0.870380 0.960600 O\n",
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"elements": [
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],
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"density": 3.8813204095470413,
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"formula_full": "Ca32 Ti12 Mn20 O88",
"formula_reduced": "Ca8Ti3Mn5O22",
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"updated_at": "2021-11-28T01:37:20.764000Z",
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},
{
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{
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{
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}