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{
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{
"id": "mp-764201",
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"structure_string": "Li4 V6 O6 F10\n1.0\n2.802312 -1.808563 -4.930849\n-5.944113 3.430379 -5.030734\n3.106181 5.273065 -0.017596\nLi V O F\n4 6 6 10\ndirect\n0.507744 0.499665 0.495827 Li\n0.007807 0.999691 0.995793 Li\n0.993957 0.747553 0.510771 Li\n0.493971 0.247597 0.010758 Li\n0.502668 0.873173 0.752666 V\n0.997723 0.387372 0.751988 V\n0.234003 0.624752 0.989985 V\n0.002650 0.373200 0.252688 V\n0.497717 0.887329 0.251984 V\n0.733968 0.124755 0.489948 V\n0.523102 0.108537 0.256147 O\n0.023151 0.608571 0.756160 O\n0.282155 0.860873 0.991832 O\n0.782125 0.360872 0.491779 O\n0.718647 0.885410 0.509643 O\n0.218699 0.385482 0.009706 O\n0.476543 0.639787 0.244457 F\n0.976540 0.139806 0.744361 F\n0.734223 0.878195 0.000197 F\n0.234211 0.378175 0.500289 F\n0.488045 0.634508 0.756856 F\n0.988020 0.134539 0.256899 F\n0.013519 0.613201 0.247284 F\n0.513570 0.113168 0.747269 F\n0.769215 0.370542 0.003325 F\n0.269154 0.870563 0.503415 F\n",
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{
"id": "mp-1183972",
"created_at": "2022-09-04T14:47:13.492513Z",
"structure_string": "Cs1 Sr1 O3\n1.0\n4.929642 0.000000 0.000000\n0.000000 4.929642 0.000000\n0.000000 0.000000 4.929642\nCs Sr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Sr",
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"density": 3.7220782487078896,
"density_atomic": 0.041737252906024744,
"volume": 119.7970554328997,
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"formula_full": "Cs1 Sr1 O3",
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"updated_at": "2021-11-28T01:38:00.487000Z",
"spacegroup": 221
},
{
"id": "mp-758261",
"created_at": "2022-09-04T14:46:14.799519Z",
"structure_string": "Li8 Cr4 Si16 O40\n1.0\n7.719066 0.000000 0.000000\n0.000000 11.156502 0.000000\n0.000000 4.084828 10.450493\nLi Cr Si O\n8 4 16 40\ndirect\n0.750000 0.911572 0.394079 Li\n0.750000 0.975406 0.102909 Li\n0.750000 0.637942 0.868132 Li\n0.750000 0.618966 0.459670 Li\n0.250000 0.381034 0.540330 Li\n0.250000 0.362058 0.131868 Li\n0.250000 0.024594 0.897091 Li\n0.250000 0.088428 0.605921 Li\n0.982963 0.788958 0.279463 Cr\n0.517037 0.788958 0.279463 Cr\n0.482963 0.211042 0.720537 Cr\n0.017037 0.211042 0.720537 Cr\n0.548698 0.909968 0.741397 Si\n0.951302 0.909968 0.741397 Si\n0.045942 0.739377 0.589472 Si\n0.454058 0.739377 0.589472 Si\n0.449892 0.758060 0.010269 Si\n0.050108 0.758060 0.010269 Si\n0.447728 0.470400 0.775473 Si\n0.052272 0.470400 0.775473 Si\n0.947728 0.529600 0.224527 Si\n0.552272 0.529600 0.224527 Si\n0.949892 0.241940 0.989731 Si\n0.550108 0.241940 0.989731 Si\n0.954058 0.260623 0.410528 Si\n0.545942 0.260623 0.410528 Si\n0.451302 0.090032 0.258603 Si\n0.048698 0.090032 0.258603 Si\n0.750000 0.952982 0.701036 O\n0.942765 0.778755 0.875129 O\n0.557235 0.778755 0.875129 O\n0.250000 0.809433 0.966615 O\n0.464170 0.867800 0.628249 O\n0.035830 0.867800 0.628249 O\n0.934239 0.976980 0.243837 O\n0.565761 0.976980 0.243837 O\n0.250000 0.712186 0.565920 O\n0.929743 0.757183 0.465869 O\n0.570257 0.757183 0.465869 O\n0.962754 0.835141 0.089831 O\n0.537246 0.835141 0.089831 O\n0.529804 0.618234 0.715974 O\n0.970196 0.618234 0.715974 O\n0.250000 0.480873 0.825230 O\n0.942355 0.399378 0.909975 O\n0.557645 0.399378 0.909975 O\n0.959717 0.598650 0.326997 O\n0.540283 0.598650 0.326997 O\n0.459717 0.401350 0.673003 O\n0.040283 0.401350 0.673003 O\n0.442355 0.600622 0.090025 O\n0.057645 0.600622 0.090025 O\n0.750000 0.519127 0.174770 O\n0.470196 0.381766 0.284026 O\n0.029804 0.381766 0.284026 O\n0.037246 0.164859 0.910169 O\n0.462754 0.164859 0.910169 O\n0.429743 0.242817 0.534131 O\n0.070257 0.242817 0.534131 O\n0.750000 0.287814 0.434080 O\n0.434239 0.023020 0.756163 O\n0.065761 0.023020 0.756163 O\n0.964170 0.132200 0.371751 O\n0.535830 0.132200 0.371751 O\n0.750000 0.190567 0.033385 O\n0.442765 0.221245 0.124871 O\n0.057235 0.221245 0.124871 O\n0.250000 0.047018 0.298964 O\n",
"nsites": 68,
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"elements": [
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],
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"density": 2.4961530906889795,
"density_atomic": 0.07555780486063679,
"volume": 899.973207604736,
"volume_molar": 7.970243141800622,
"formula_full": "Li8 Cr4 Si16 O40",
"formula_reduced": "Li2Cr(Si2O5)2",
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"energy": -537.00092351,
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"updated_at": "2021-11-28T01:37:22.134000Z",
"spacegroup": 11
},
{
"id": "mp-1209603",
"created_at": "2022-09-04T14:46:14.800341Z",
"structure_string": "Sm4 Re12 O64\n1.0\n8.727858 0.000000 0.000000\n0.000000 11.557919 0.000000\n0.000000 0.000000 14.715057\nSm Re O\n4 12 64\ndirect\n0.268864 0.402996 0.171554 Sm\n0.731136 0.902996 0.828446 Sm\n0.231136 0.402996 0.671554 Sm\n0.768864 0.902996 0.328446 Sm\n0.101353 0.072458 0.179971 Re\n0.898647 0.572458 0.820029 Re\n0.398647 0.072458 0.679971 Re\n0.601353 0.572458 0.320029 Re\n0.308482 0.262533 0.416926 Re\n0.691518 0.762533 0.583074 Re\n0.191518 0.262533 0.916926 Re\n0.808482 0.762533 0.083074 Re\n0.604150 0.160766 0.171001 Re\n0.395850 0.660766 0.828999 Re\n0.895850 0.160766 0.671001 Re\n0.104150 0.660766 0.328999 Re\n0.512728 0.430599 0.076824 O\n0.487272 0.930599 0.923176 O\n0.987272 0.430599 0.576824 O\n0.012728 0.930599 0.423176 O\n0.505796 0.416685 0.617254 O\n0.494204 0.916685 0.382746 O\n0.994204 0.416685 0.117254 O\n0.005796 0.916685 0.882746 O\n0.548058 0.096210 0.069877 O\n0.451942 0.596210 0.930123 O\n0.951942 0.096210 0.569877 O\n0.048058 0.596210 0.430123 O\n0.777850 0.229124 0.153568 O\n0.222150 0.729124 0.846432 O\n0.722150 0.229124 0.653568 O\n0.277850 0.729124 0.346432 O\n0.460539 0.524444 0.241302 O\n0.539461 0.024444 0.758698 O\n0.039461 0.524444 0.741302 O\n0.960539 0.024444 0.258698 O\n0.464881 0.265649 0.202362 O\n0.535119 0.765649 0.797638 O\n0.035119 0.265649 0.702362 O\n0.964881 0.765649 0.297638 O\n0.273233 0.000149 0.197690 O\n0.726767 0.500149 0.802310 O\n0.226767 0.000149 0.697690 O\n0.773233 0.500149 0.302310 O\n0.132713 0.223739 0.189124 O\n0.867287 0.723739 0.810876 O\n0.367287 0.223739 0.689124 O\n0.632713 0.723739 0.310876 O\n0.040705 0.041006 0.070584 O\n0.959295 0.541006 0.929416 O\n0.459295 0.041006 0.570584 O\n0.540705 0.541006 0.429416 O\n0.252103 0.362718 0.332445 O\n0.747897 0.862718 0.667555 O\n0.247897 0.362718 0.832445 O\n0.752103 0.862718 0.167555 O\n0.126046 0.556044 0.241672 O\n0.873954 0.056044 0.758328 O\n0.373954 0.556044 0.741672 O\n0.626046 0.056044 0.258328 O\n0.413151 0.822418 0.081073 O\n0.586849 0.322418 0.918927 O\n0.086849 0.822418 0.581073 O\n0.913151 0.322418 0.418927 O\n0.256431 0.312781 0.024915 O\n0.743569 0.812781 0.975085 O\n0.243569 0.312781 0.524915 O\n0.756431 0.812781 0.475085 O\n0.506101 0.249068 0.416267 O\n0.493899 0.749068 0.583733 O\n0.993899 0.249068 0.916267 O\n0.006101 0.749068 0.083733 O\n0.248883 0.574897 0.068198 O\n0.751117 0.074897 0.931802 O\n0.251117 0.574897 0.568198 O\n0.748883 0.074897 0.431802 O\n0.226668 0.129917 0.390950 O\n0.773332 0.629917 0.609050 O\n0.273332 0.129917 0.890950 O\n0.726668 0.629917 0.109050 O\n",
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"volume": 1484.3942624323129,
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"formula_full": "Sm4 Re12 O64",
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{
"id": "mp-1175672",
"created_at": "2022-09-04T14:46:14.807654Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.853726 -0.162841 1.398785\n2.301743 7.382041 -0.613474\n-0.361198 -0.181343 7.746325\nLi Mn Co O\n9 2 5 16\ndirect\n0.016365 0.116051 0.365527 Li\n0.983635 0.634473 0.883949 Li\n0.493816 0.990653 0.485762 Li\n0.506184 0.514238 0.009347 Li\n0.998239 0.869538 0.622860 Li\n0.001761 0.377140 0.130462 Li\n0.500639 0.749489 0.752689 Li\n0.499361 0.247311 0.250511 Li\n0.500000 0.876156 0.123844 Li\n0.000000 0.998674 0.001326 Mn\n0.000000 0.250803 0.749197 Mn\n0.000000 0.502884 0.497116 Co\n0.500000 0.374091 0.625909 Co\n0.000000 0.753380 0.246620 Co\n0.500000 0.631555 0.368445 Co\n0.500000 0.124068 0.875932 Co\n0.775670 0.998271 0.234491 O\n0.773207 0.485499 0.749635 O\n0.247579 0.861487 0.375609 O\n0.256441 0.354255 0.854955 O\n0.758648 0.740977 0.494791 O\n0.753885 0.233716 0.981262 O\n0.267451 0.602049 0.616203 O\n0.243035 0.120355 0.100167 O\n0.226793 0.250365 0.514501 O\n0.224330 0.765509 0.001729 O\n0.743559 0.145045 0.645745 O\n0.752421 0.624391 0.138513 O\n0.246115 0.018738 0.766284 O\n0.241352 0.505209 0.259023 O\n0.756965 0.899833 0.879645 O\n0.732549 0.383797 0.397951 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "La1 V1 O3\n1.0\n3.950068 0.000000 0.000000\n0.000000 3.950068 0.000000\n0.000000 0.000000 3.950068\nLa V O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "La1 V1 O3",
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"updated_at": "2021-11-28T01:37:28.834000Z",
"spacegroup": 221
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{
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