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{
"id": "mp-760135",
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"structure_string": "Li20 Co16 O32\n1.0\n8.202672 0.000000 0.000000\n0.010658 -8.212244 0.000000\n0.022208 -0.023265 -8.357404\nLi Co O\n20 16 32\ndirect\n0.089877 0.104887 0.910693 Li\n0.384016 0.104475 0.597505 Li\n0.888533 0.102263 0.122038 Li\n0.237340 0.239407 0.759321 Li\n0.728129 0.253761 0.245775 Li\n0.393724 0.386894 0.879702 Li\n0.128692 0.383639 0.587145 Li\n0.886870 0.377796 0.393917 Li\n0.594077 0.403661 0.086824 Li\n0.912890 0.585601 0.585621 Li\n0.110036 0.594811 0.380752 Li\n0.368838 0.601085 0.086290 Li\n0.601737 0.627577 0.893046 Li\n0.773267 0.732890 0.738537 Li\n0.253234 0.755109 0.256476 Li\n0.874998 0.896473 0.906592 Li\n0.605802 0.891564 0.635977 Li\n0.400345 0.883051 0.403704 Li\n0.096578 0.881053 0.106563 Li\n0.611162 0.093462 0.410095 Li\n0.371542 0.121147 0.124474 Co\n0.119492 0.121315 0.370964 Co\n0.377490 0.372051 0.371705 Co\n0.119969 0.621883 0.871740 Co\n0.624919 0.623471 0.378031 Co\n0.117698 0.869833 0.625857 Co\n0.361480 0.875458 0.872480 Co\n0.624705 0.373694 0.629100 Co\n0.869816 0.619352 0.129623 Co\n0.621745 0.123337 0.876559 Co\n0.870254 0.125310 0.624084 Co\n0.118775 0.368897 0.125880 Co\n0.869321 0.370034 0.878491 Co\n0.376350 0.620151 0.623202 Co\n0.621001 0.871197 0.126230 Co\n0.868437 0.873886 0.372909 Co\n0.612359 0.111475 0.112066 O\n0.385230 0.127898 0.891197 O\n0.873364 0.116116 0.382081 O\n0.108887 0.128204 0.605081 O\n0.360464 0.118780 0.360762 O\n0.631078 0.135479 0.641227 O\n0.131035 0.130230 0.137927 O\n0.858760 0.133335 0.862169 O\n0.120081 0.357740 0.357611 O\n0.632807 0.361478 0.863178 O\n0.863450 0.362450 0.642002 O\n0.358175 0.360570 0.122970 O\n0.104344 0.365576 0.894346 O\n0.632173 0.385286 0.395910 O\n0.385274 0.376498 0.626193 O\n0.874806 0.378247 0.116091 O\n0.865776 0.605752 0.896791 O\n0.110630 0.608627 0.134046 O\n0.619221 0.611377 0.613977 O\n0.388688 0.624676 0.388103 O\n0.138992 0.618397 0.614428 O\n0.369540 0.617821 0.856392 O\n0.629768 0.632988 0.140814 O\n0.862460 0.634342 0.363620 O\n0.376283 0.859086 0.628892 O\n0.109377 0.874476 0.875790 O\n0.858502 0.859482 0.139301 O\n0.632462 0.861113 0.360442 O\n0.384448 0.882682 0.122857 O\n0.104136 0.885921 0.370243 O\n0.629309 0.881947 0.887875 O\n0.861712 0.889029 0.604017 O\n",
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"volume": 562.9743224926866,
"volume_molar": 4.985750903406754,
"formula_full": "Li20 Co16 O32",
"formula_reduced": "Li5(CoO2)4",
"formula_anonymous": "A4B5C8",
"energy": -423.24507582,
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"spacegroup": 1
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{
"id": "mp-1216939",
"created_at": "2022-09-04T14:47:15.980286Z",
"structure_string": "Ti8 Te8 O24 F16\n1.0\n7.522666 0.000000 0.000000\n0.000000 6.628403 0.000000\n0.000000 6.629823 16.814164\nTi Te O F\n8 8 24 16\ndirect\n0.098231 0.382762 0.869007 Ti\n0.598231 0.617238 0.630993 Ti\n0.873652 0.387782 0.369052 Ti\n0.373652 0.612218 0.130948 Ti\n0.901769 0.617238 0.130993 Ti\n0.401769 0.382762 0.369007 Ti\n0.126348 0.612218 0.630948 Ti\n0.626348 0.387782 0.869052 Ti\n0.860397 0.910242 0.863694 Te\n0.360397 0.089758 0.636306 Te\n0.139513 0.861946 0.363755 Te\n0.639513 0.138054 0.136245 Te\n0.139603 0.089758 0.136306 Te\n0.639603 0.910242 0.363694 Te\n0.860487 0.138054 0.636245 Te\n0.360487 0.861946 0.863755 Te\n0.852179 0.973858 0.749973 O\n0.352179 0.026142 0.750027 O\n0.147821 0.026142 0.250027 O\n0.647821 0.973858 0.249973 O\n0.052797 0.100492 0.860621 O\n0.552797 0.899508 0.639379 O\n0.947916 0.677487 0.360584 O\n0.447916 0.322513 0.139416 O\n0.947203 0.899508 0.139379 O\n0.447203 0.100492 0.360621 O\n0.052084 0.322513 0.639416 O\n0.552084 0.677487 0.860584 O\n0.670924 0.096914 0.867984 O\n0.170924 0.903086 0.632016 O\n0.328031 0.666130 0.368036 O\n0.828031 0.333870 0.131964 O\n0.329076 0.903086 0.132016 O\n0.829076 0.096914 0.367984 O\n0.671969 0.333870 0.631964 O\n0.171969 0.666130 0.868036 O\n0.862786 0.452098 0.865232 O\n0.362786 0.547902 0.634768 O\n0.137214 0.547902 0.134768 O\n0.637214 0.452098 0.365232 O\n0.114782 0.505717 0.750064 F\n0.614782 0.494283 0.749936 F\n0.885218 0.494283 0.249936 F\n0.385218 0.505717 0.250064 F\n0.112054 0.251785 0.979439 F\n0.612054 0.748215 0.520561 F\n0.890814 0.288482 0.479486 F\n0.390814 0.711518 0.020514 F\n0.887946 0.748215 0.020561 F\n0.387946 0.251785 0.479439 F\n0.109186 0.711518 0.520514 F\n0.609186 0.288482 0.979486 F\n0.137176 0.312910 0.364515 F\n0.637176 0.687090 0.135485 F\n0.862824 0.687090 0.635485 F\n0.362824 0.312910 0.864515 F\n",
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"volume": 838.4090628655888,
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"formula_full": "Ti8 Te8 O24 F16",
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"spacegroup": 14
},
{
"id": "mp-1305099",
"created_at": "2022-09-04T14:47:15.989729Z",
"structure_string": "Li6 Fe4 O12\n1.0\n5.010069 -0.011158 0.073232\n-0.890927 -7.317614 -4.742406\n-0.919105 1.527353 -4.799739\nLi Fe O\n6 4 12\ndirect\n0.749887 0.249953 0.749915 Li\n0.250051 0.749565 0.249881 Li\n0.240301 0.429724 0.554959 Li\n0.721785 0.924748 0.076134 Li\n0.259564 0.070157 0.945403 Li\n0.778161 0.575217 0.424032 Li\n0.998659 0.832803 0.669643 Fe\n0.000808 0.164403 0.338067 Fe\n0.499098 0.335649 0.161713 Fe\n0.501431 0.667269 0.830340 Fe\n0.647733 0.149149 0.120420 O\n0.159709 0.645972 0.611521 O\n0.852240 0.350951 0.379578 O\n0.340417 0.854091 0.888535 O\n0.149190 0.271985 0.006503 O\n0.658419 0.770661 0.495501 O\n0.915346 0.052081 0.679368 O\n0.419086 0.530111 0.199683 O\n0.350820 0.228126 0.493402 O\n0.841749 0.729366 0.004599 O\n0.584701 0.447954 0.820595 O\n0.080845 0.970064 0.300208 O\n",
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"volume": 211.66330406979552,
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"formula_full": "Li6 Fe4 O12",
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"formula_anonymous": "A2B3C6",
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},
{
"id": "mp-1185192",
"created_at": "2022-09-04T14:47:16.005478Z",
"structure_string": "Li3 La1\n1.0\n0.000000 3.723174 3.723174\n3.723174 0.000000 3.723174\n3.723174 3.723174 0.000000\nLi La\n3 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 La\n",
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"volume": 103.22145941139185,
"volume_molar": 15.540353950700712,
"formula_full": "Li3 La1",
"formula_reduced": "Li3La",
"formula_anonymous": "AB3",
"energy": -9.85772459,
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"spacegroup": 225
},
{
"id": "mp-1045723",
"created_at": "2022-09-04T14:47:16.054133Z",
"structure_string": "Al1 Co4 Cu3 O12\n1.0\n-3.560249 3.560249 3.560249\n3.560249 -3.560249 3.560249\n3.560249 3.560249 -3.560249\nAl Co Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.292084 0.127266 0.835182 O\n0.707916 0.872734 0.164818 O\n0.707916 0.543098 0.835182 O\n0.456902 0.164818 0.292084 O\n0.164818 0.292084 0.456902 O\n0.835182 0.292084 0.127266 O\n0.872734 0.164818 0.707916 O\n0.835182 0.707916 0.543098 O\n0.292084 0.456902 0.164818 O\n0.543098 0.835182 0.707916 O\n0.164818 0.707916 0.872734 O\n0.127266 0.835182 0.292084 O\n",
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],
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"formula_full": "Al1 Co4 Cu3 O12",
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{
"id": "mp-1198548",
"created_at": "2022-09-04T14:47:16.103099Z",
"structure_string": "H48 Pt2 N16 Cl4\n1.0\n8.231703 0.000000 0.000000\n0.000000 10.644986 0.000000\n-6.378275 0.000000 8.929632\nH Pt N Cl\n48 2 16 4\ndirect\n0.336927 0.136269 0.098568 H\n0.336927 0.363731 0.598568 H\n0.663073 0.863731 0.901432 H\n0.663073 0.636269 0.401432 H\n0.339228 0.219431 0.971393 H\n0.339228 0.280569 0.471393 H\n0.660772 0.780569 0.028607 H\n0.660772 0.719431 0.528607 H\n0.203059 0.110281 0.760164 H\n0.203059 0.389719 0.260164 H\n0.796941 0.889719 0.239836 H\n0.796941 0.610281 0.739836 H\n0.169277 0.820622 0.083428 H\n0.169277 0.679378 0.583428 H\n0.830723 0.179378 0.916572 H\n0.830723 0.320622 0.416572 H\n0.131767 0.967019 0.774650 H\n0.131767 0.532981 0.274650 H\n0.868233 0.032981 0.225350 H\n0.868233 0.467019 0.725350 H\n0.545024 0.210758 0.147709 H\n0.545024 0.289242 0.647709 H\n0.454976 0.789242 0.852291 H\n0.454976 0.710758 0.352291 H\n0.543726 0.096766 0.400546 H\n0.543726 0.403234 0.900546 H\n0.456274 0.903234 0.599454 H\n0.456274 0.596766 0.099454 H\n0.221889 0.914548 0.218485 H\n0.221889 0.585452 0.718485 H\n0.778111 0.085452 0.781515 H\n0.778111 0.414548 0.281515 H\n0.102521 0.783428 0.192568 H\n0.102521 0.716572 0.692568 H\n0.897479 0.216572 0.807432 H\n0.897479 0.283428 0.307432 H\n0.266668 0.984355 0.704726 H\n0.266668 0.515645 0.204726 H\n0.733332 0.015645 0.295274 H\n0.733332 0.484355 0.795274 H\n0.717950 0.999706 0.524669 H\n0.717950 0.500294 0.024669 H\n0.282050 0.000294 0.475331 H\n0.282050 0.499706 0.975331 H\n0.775008 0.143835 0.511608 H\n0.775008 0.356165 0.011608 H\n0.224992 0.856165 0.488392 H\n0.224992 0.643835 0.988392 H\n0.500000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.245880 0.017448 0.784708 N\n0.245880 0.482552 0.284708 N\n0.754120 0.982552 0.215292 N\n0.754120 0.517448 0.715292 N\n0.423208 0.159731 0.062093 N\n0.423208 0.340269 0.562093 N\n0.576792 0.840269 0.937907 N\n0.576792 0.659731 0.437907 N\n0.688553 0.069058 0.449290 N\n0.688553 0.430942 0.949290 N\n0.311447 0.930942 0.550710 N\n0.311447 0.569058 0.050710 N\n0.217308 0.821288 0.192922 N\n0.217308 0.678712 0.692922 N\n0.782692 0.178712 0.807078 N\n0.782692 0.321289 0.307078 N\n0.146178 0.169405 0.248007 Cl\n0.146178 0.330595 0.748007 Cl\n0.853822 0.830595 0.751993 Cl\n0.853822 0.669405 0.251993 Cl\n",
"nsites": 70,
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"elements": [
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],
"chemical_system": "Cl-H-N-Pt",
"density": 1.7072208061043894,
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"formula_full": "H48 Pt2 N16 Cl4",
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{
"id": "mp-1198067",
"created_at": "2022-09-04T14:47:15.978204Z",
"structure_string": "Cr4 H16 N4 O14\n1.0\n3.803955 6.733642 0.000000\n-3.803955 6.733642 0.000000\n0.000000 0.440802 7.819515\nCr H N O\n4 16 4 14\ndirect\n0.769264 0.432259 0.639619 Cr\n0.567741 0.230736 0.860381 Cr\n0.230736 0.567741 0.360381 Cr\n0.432259 0.769264 0.139619 Cr\n0.904581 0.298760 0.266540 H\n0.701240 0.095419 0.233460 H\n0.095419 0.701240 0.733460 H\n0.298760 0.904581 0.766540 H\n0.001374 0.425879 0.160236 H\n0.574121 0.998626 0.339764 H\n0.998626 0.574121 0.839764 H\n0.425879 0.001374 0.660236 H\n0.920530 0.298405 0.047961 H\n0.701595 0.079470 0.452039 H\n0.079470 0.701595 0.952039 H\n0.298405 0.920530 0.547961 H\n0.129781 0.168981 0.165734 H\n0.831019 0.870219 0.334266 H\n0.870219 0.831019 0.834266 H\n0.168981 0.129781 0.665734 H\n0.988394 0.298543 0.158001 N\n0.701457 0.011606 0.341999 N\n0.011606 0.701457 0.841999 N\n0.298543 0.988394 0.658001 N\n0.552438 0.447562 0.750000 O\n0.447562 0.552438 0.250000 O\n0.857378 0.254884 0.497722 O\n0.745116 0.142622 0.002278 O\n0.142622 0.745116 0.502278 O\n0.254884 0.857378 0.997722 O\n0.947902 0.369473 0.778832 O\n0.630527 0.052098 0.721168 O\n0.052098 0.630527 0.221168 O\n0.369473 0.947902 0.278832 O\n0.705655 0.648245 0.548868 O\n0.351755 0.294345 0.951132 O\n0.294345 0.351755 0.451132 O\n0.648245 0.705655 0.048868 O\n",
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"formula_full": "Cr4 H16 N4 O14",
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{
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