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{
"id": "mp-1218386",
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"structure_string": "Sr1 Ca1 Cr2 O6\n1.0\n5.491184 0.000000 0.000000\n0.000000 5.491184 0.000000\n0.000000 0.000000 3.791014\nSr Ca Cr O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.254544 0.254544 0.000000 O\n0.745456 0.745456 0.000000 O\n0.254544 0.745456 0.000000 O\n0.745456 0.254544 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Sr1 Ca1 Cr2 O6",
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{
"id": "mp-758594",
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"structure_string": "Li1 Fe6 P4\n1.0\n3.351183 -5.804420 0.000000\n3.351183 5.804420 0.000000\n0.000000 0.000000 3.232138\nLi Fe P\n1 6 4\ndirect\n0.333333 0.666667 0.000000 Li\n0.532910 0.467090 0.500000 Fe\n0.532910 0.065821 0.500000 Fe\n0.934179 0.467090 0.500000 Fe\n0.872778 0.127222 0.000000 Fe\n0.872778 0.745556 0.000000 Fe\n0.254444 0.127222 0.000000 Fe\n0.666667 0.333333 0.000000 P\n0.693231 0.846616 0.500000 P\n0.153384 0.306769 0.500000 P\n0.153384 0.846616 0.500000 P\n",
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"elements": [
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"formula_full": "Li1 Fe6 P4",
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"spacegroup": 187
},
{
"id": "mp-26749",
"created_at": "2022-09-04T14:45:00.292477Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.206175 0.000000 0.000000\n0.000000 6.810215 0.000000\n0.000000 2.836868 8.999834\nLi Fe P O\n4 4 8 28\ndirect\n0.892351 0.781990 0.546574 Li\n0.107649 0.218010 0.453426 Li\n0.392351 0.218010 0.953426 Li\n0.607649 0.781990 0.046574 Li\n0.776628 0.281262 0.003253 Fe\n0.723372 0.281262 0.503253 Fe\n0.276628 0.718738 0.496747 Fe\n0.223372 0.718738 0.996747 Fe\n0.086474 0.461865 0.795144 P\n0.913526 0.538135 0.204856 P\n0.413526 0.461865 0.295144 P\n0.967455 0.054474 0.788064 P\n0.467455 0.945526 0.711936 P\n0.032545 0.945526 0.211936 P\n0.532545 0.054474 0.288064 P\n0.586474 0.538135 0.704856 P\n0.412392 0.605905 0.134118 O\n0.672346 0.071362 0.391049 O\n0.937254 0.145325 0.155447 O\n0.584484 0.089238 0.124286 O\n0.415516 0.910762 0.875714 O\n0.062746 0.854675 0.844553 O\n0.327654 0.928638 0.608951 O\n0.605211 0.770243 0.716682 O\n0.084484 0.910762 0.375714 O\n0.437254 0.854675 0.344553 O\n0.172346 0.928638 0.108951 O\n0.087608 0.605905 0.634118 O\n0.233191 0.484493 0.890332 O\n0.894789 0.770243 0.216682 O\n0.921899 0.472901 0.866273 O\n0.915516 0.089238 0.624286 O\n0.733191 0.515507 0.609668 O\n0.587608 0.394095 0.865882 O\n0.421899 0.527099 0.633727 O\n0.266809 0.484493 0.390332 O\n0.578101 0.472901 0.366273 O\n0.078101 0.527099 0.133727 O\n0.105211 0.229757 0.783318 O\n0.766809 0.515507 0.109668 O\n0.912392 0.394095 0.365882 O\n0.827654 0.071362 0.891049 O\n0.562746 0.145325 0.655447 O\n0.394789 0.229757 0.283318 O\n",
"nsites": 44,
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"elements": [
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],
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"density_atomic": 0.08748157236535396,
"volume": 502.96306765315614,
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"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -332.92984845,
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"updated_at": "2021-11-28T01:36:49.497000Z",
"spacegroup": 14
},
{
"id": "mp-776195",
"created_at": "2022-09-04T14:42:11.476466Z",
"structure_string": "Ti3 V5 O16\n1.0\n2.981310 5.100283 0.000000\n-2.981310 5.100283 0.000000\n0.000000 0.018658 9.021128\nTi V O\n3 5 16\ndirect\n0.664337 0.161337 0.788001 Ti\n0.161337 0.664337 0.788001 Ti\n0.835589 0.835589 0.292632 Ti\n0.331290 0.331290 0.514066 V\n0.166973 0.166973 0.795166 V\n0.661345 0.661345 0.014661 V\n0.336169 0.833162 0.289721 V\n0.833162 0.336169 0.289721 V\n0.664707 0.173621 0.394264 O\n0.472770 0.472770 0.654822 O\n0.334881 0.334881 0.902228 O\n0.998505 0.998505 0.687402 O\n0.001115 0.001115 0.186378 O\n0.173621 0.664707 0.394264 O\n0.467175 0.047671 0.662810 O\n0.047671 0.467175 0.662810 O\n0.827696 0.827696 0.895649 O\n0.177522 0.177522 0.396767 O\n0.948825 0.521311 0.161185 O\n0.521311 0.948825 0.161185 O\n0.668893 0.668893 0.400479 O\n0.830035 0.343327 0.895050 O\n0.523168 0.523168 0.162332 O\n0.343327 0.830035 0.895050 O\n",
"nsites": 24,
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"elements": [
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"V",
"O"
],
"chemical_system": "O-Ti-V",
"density": 3.9603451374215335,
"density_atomic": 0.08748205769800677,
"volume": 274.34196944531664,
"volume_molar": 6.883858151563816,
"formula_full": "Ti3 V5 O16",
"formula_reduced": "Ti3V5O16",
"formula_anonymous": "A3B5C16",
"energy": -214.40077401,
"energy_per_atom": -8.93336558375,
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"updated_at": "2021-11-28T01:35:43.948000Z",
"spacegroup": 8
},
{
"id": "mp-694890",
"created_at": "2022-09-04T14:47:22.695711Z",
"structure_string": "Na1 Ca1 Fe2 Si4 O12\n1.0\n5.200451 0.172451 1.272259\n1.092412 6.571471 0.596311\n-0.180603 0.034368 6.684493\nNa Ca Fe Si O\n1 1 2 4 12\ndirect\n0.250004 0.699717 0.300280 Na\n0.749925 0.300311 0.699708 Ca\n0.750047 0.897809 0.102154 Fe\n0.249989 0.092912 0.907038 Fe\n0.269398 0.197942 0.377593 Si\n0.230612 0.622396 0.802073 Si\n0.762106 0.380956 0.197469 Si\n0.737896 0.802509 0.619059 Si\n0.002938 0.631391 0.661588 O\n0.497069 0.338397 0.368614 O\n0.179837 0.116276 0.609273 O\n0.320211 0.390779 0.883736 O\n0.370707 0.029653 0.200532 O\n0.129247 0.799418 0.970391 O\n0.504613 0.666966 0.641110 O\n0.995375 0.358869 0.333067 O\n0.689492 0.613982 0.108432 O\n0.810497 0.891589 0.386015 O\n0.840715 0.200898 0.032761 O\n0.659322 0.967231 0.799105 O\n",
"nsites": 20,
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"elements": [
"Na",
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Na-O-Si",
"density": 3.4799029262781627,
"density_atomic": 0.08748399204737967,
"volume": 228.6132529156692,
"volume_molar": 6.883705943298201,
"formula_full": "Na1 Ca1 Fe2 Si4 O12",
"formula_reduced": "NaCaFe2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -158.7312169,
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"updated_at": "2021-11-28T01:38:08.543000Z",
"spacegroup": 5
},
{
"id": "mp-510629",
"created_at": "2022-09-04T14:39:24.514484Z",
"structure_string": "K4 Co6 H12 S6 O32\n1.0\n3.850101 -8.984004 0.000000\n3.850101 8.984004 0.000000\n0.000000 0.000000 9.913993\nK Co H S O\n4 6 12 6 32\ndirect\n0.849352 0.234892 0.230292 K\n0.150648 0.765108 0.730292 K\n0.765108 0.150648 0.730292 K\n0.234892 0.849352 0.230292 K\n0.198079 0.198079 0.970843 Co\n0.801921 0.801921 0.470843 Co\n0.618831 0.447933 0.185746 Co\n0.381169 0.552067 0.685746 Co\n0.552067 0.381169 0.685746 Co\n0.447933 0.618831 0.185746 Co\n0.900671 0.570767 0.021044 H\n0.099329 0.429233 0.521044 H\n0.429233 0.099329 0.521044 H\n0.570767 0.900671 0.021044 H\n0.905041 0.736064 0.024539 H\n0.094959 0.263936 0.524539 H\n0.263936 0.094959 0.524539 H\n0.736064 0.905041 0.024539 H\n0.203160 0.203160 0.723133 H\n0.796840 0.796840 0.223133 H\n0.524340 0.524340 0.971333 H\n0.475660 0.475660 0.471333 H\n0.480975 0.131267 0.956364 S\n0.519025 0.868733 0.456364 S\n0.868733 0.519025 0.456364 S\n0.131267 0.480975 0.956364 S\n0.816624 0.816624 0.790295 S\n0.183376 0.183376 0.290295 S\n0.884300 0.640196 0.081069 O\n0.115700 0.359804 0.581069 O\n0.359804 0.115700 0.581069 O\n0.640196 0.884300 0.081069 O\n0.313315 0.313315 0.772736 O\n0.686685 0.686685 0.272736 O\n0.450920 0.450920 0.051514 O\n0.549080 0.549080 0.551514 O\n0.282240 0.048672 0.963458 O\n0.717760 0.951328 0.463458 O\n0.951328 0.717760 0.463458 O\n0.048672 0.282240 0.963458 O\n0.579321 0.227566 0.087044 O\n0.420679 0.772434 0.587044 O\n0.772434 0.420679 0.587044 O\n0.227566 0.579321 0.087044 O\n0.471932 0.975164 0.935030 O\n0.528068 0.024836 0.435030 O\n0.024836 0.528068 0.435030 O\n0.975164 0.471932 0.935030 O\n0.584950 0.265960 0.842078 O\n0.415050 0.734040 0.342078 O\n0.734040 0.415050 0.342078 O\n0.265960 0.584950 0.842078 O\n0.919925 0.919925 0.918896 O\n0.080075 0.080075 0.418896 O\n0.936062 0.936062 0.671666 O\n0.063938 0.063938 0.171666 O\n0.638343 0.774383 0.790209 O\n0.361657 0.225617 0.290209 O\n0.225617 0.361657 0.290209 O\n0.774383 0.638343 0.790209 O\n",
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],
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"volume": 685.8366079186436,
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"formula_full": "K4 Co6 H12 S6 O32",
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"updated_at": "2021-11-28T01:34:37.151000Z",
"spacegroup": 36
},
{
"id": "mp-735626",
"created_at": "2022-09-04T14:44:21.103235Z",
"structure_string": "Ca8 Mn12 P12 H24 O68\n1.0\n8.964378 -0.000162 -2.105807\n-0.000199 13.438735 0.000208\n-0.360838 0.000190 11.850310\nCa Mn P H O\n8 12 12 24 68\ndirect\n0.342196 0.125329 0.052235 Ca\n0.657824 0.625335 0.447772 Ca\n0.657804 0.874671 0.947765 Ca\n0.342176 0.374665 0.552228 Ca\n0.653900 0.379895 0.907912 Ca\n0.346127 0.879912 0.592072 Ca\n0.346099 0.620105 0.092088 Ca\n0.653872 0.120088 0.407928 Ca\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000148 0.375577 0.737781 Mn\n0.999836 0.875562 0.762264 Mn\n0.999852 0.624423 0.262219 Mn\n0.000164 0.124438 0.237736 Mn\n0.001381 0.259778 0.984928 Mn\n0.998676 0.759791 0.515053 Mn\n0.998619 0.740222 0.015072 Mn\n0.001324 0.240209 0.484947 Mn\n0.276184 0.378861 0.951521 P\n0.723878 0.878851 0.548495 P\n0.723816 0.621139 0.048479 P\n0.276122 0.121149 0.451505 P\n0.051697 0.375777 0.261142 P\n0.948289 0.875804 0.238854 P\n0.948303 0.624223 0.738858 P\n0.051711 0.124196 0.761146 P\n0.725832 0.369416 0.517521 P\n0.274146 0.869421 0.982496 P\n0.274168 0.630584 0.482479 P\n0.725854 0.130579 0.017504 P\n0.385720 0.541433 0.761389 H\n0.614214 0.041437 0.738584 H\n0.614280 0.458567 0.238611 H\n0.385786 0.958563 0.261416 H\n0.649927 0.459817 0.690476 H\n0.350106 0.959804 0.809528 H\n0.350073 0.540183 0.309524 H\n0.649894 0.040196 0.190472 H\n0.694158 0.198254 0.730963 H\n0.305836 0.698253 0.769039 H\n0.305842 0.801746 0.269037 H\n0.694164 0.301747 0.230961 H\n0.288330 0.173108 0.788212 H\n0.711676 0.673098 0.711779 H\n0.711670 0.826892 0.211788 H\n0.288324 0.326902 0.288221 H\n0.690148 0.253984 0.728762 H\n0.309877 0.753983 0.771237 H\n0.309852 0.746016 0.271238 H\n0.690123 0.246017 0.228763 H\n0.556730 0.084978 0.614211 H\n0.443214 0.584966 0.885777 H\n0.443270 0.915022 0.385789 H\n0.556786 0.415034 0.114223 H\n0.446147 0.373595 0.981088 O\n0.553885 0.873566 0.518924 O\n0.553853 0.626405 0.018912 O\n0.446115 0.126434 0.481076 O\n0.220754 0.284535 0.009896 O\n0.779315 0.784536 0.490117 O\n0.779246 0.715465 0.990104 O\n0.220685 0.215464 0.509883 O\n0.219118 0.473682 0.003957 O\n0.780899 0.973678 0.496054 O\n0.780882 0.526318 0.996043 O\n0.219101 0.026322 0.503946 O\n0.207883 0.370768 0.816940 O\n0.792123 0.870763 0.683070 O\n0.792117 0.629232 0.183060 O\n0.207877 0.129237 0.316930 O\n0.234593 0.378495 0.319456 O\n0.765387 0.878486 0.180557 O\n0.765407 0.621505 0.680544 O\n0.234613 0.121514 0.819443 O\n0.993145 0.279470 0.301841 O\n0.006839 0.779464 0.198149 O\n0.006855 0.720530 0.698159 O\n0.993161 0.220536 0.801851 O\n0.020948 0.378730 0.128483 O\n0.979064 0.878729 0.371517 O\n0.979052 0.621270 0.871517 O\n0.020936 0.121271 0.628483 O\n0.000092 0.468218 0.314816 O\n0.999886 0.968213 0.185185 O\n0.999908 0.531782 0.685184 O\n0.000114 0.031787 0.814815 O\n0.556372 0.368141 0.484917 O\n0.443609 0.868126 0.015112 O\n0.443628 0.631859 0.515083 O\n0.556391 0.131874 0.984888 O\n0.787887 0.270852 0.475611 O\n0.212049 0.770865 0.024408 O\n0.212113 0.729148 0.524389 O\n0.787951 0.229135 0.975592 O\n0.790440 0.379293 0.652876 O\n0.209550 0.879290 0.847146 O\n0.209560 0.620707 0.347124 O\n0.790450 0.120710 0.152854 O\n0.782428 0.463829 0.461630 O\n0.217571 0.963834 0.038384 O\n0.217572 0.536171 0.538370 O\n0.782429 0.036166 0.961616 O\n0.939002 0.387434 0.895790 O\n0.061037 0.887440 0.604216 O\n0.060998 0.612566 0.104210 O\n0.938963 0.112560 0.395784 O\n0.058314 0.365780 0.570709 O\n0.941632 0.865790 0.929309 O\n0.941686 0.634220 0.429291 O\n0.058368 0.134210 0.070691 O\n0.564808 0.472629 0.725771 O\n0.435229 0.972605 0.774252 O\n0.435192 0.527371 0.274229 O\n0.564771 0.027395 0.225748 O\n0.501367 0.370803 0.728936 O\n0.498620 0.870766 0.771057 O\n0.498633 0.629197 0.271064 O\n0.501380 0.129234 0.228943 O\n0.647248 0.058524 0.669423 O\n0.352674 0.558519 0.830559 O\n0.352752 0.941476 0.330577 O\n0.647326 0.441481 0.169441 O\n",
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