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{
"id": "mp-754470",
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"structure_string": "Li12 Cr4 O16\n1.0\n-4.971242 -1.564987 2.455234\n6.511935 -7.024226 2.536591\n-1.538205 2.517947 4.948172\nLi Cr O\n12 4 16\ndirect\n0.000115 0.000155 0.500131 Li\n0.749813 0.749811 0.249799 Li\n0.500147 0.500152 0.000155 Li\n0.249762 0.249811 0.749747 Li\n0.000470 0.999911 0.999636 Li\n0.749269 0.750027 0.750606 Li\n0.500096 0.499888 0.499822 Li\n0.249466 0.250086 0.250464 Li\n0.499637 0.999911 0.500472 Li\n0.250607 0.750027 0.249268 Li\n0.999825 0.499887 0.000091 Li\n0.750467 0.250086 0.749464 Li\n0.500518 0.000580 0.000559 Cr\n0.249759 0.749749 0.749731 Cr\n0.000306 0.500380 0.500342 Cr\n0.749827 0.249748 0.249792 Cr\n0.148255 0.874995 0.101731 O\n0.896687 0.624930 0.853435 O\n0.648245 0.374999 0.601752 O\n0.396543 0.125051 0.353310 O\n0.853310 0.125054 0.896549 O\n0.601734 0.874997 0.648252 O\n0.353443 0.624934 0.396688 O\n0.101721 0.374988 0.148237 O\n0.138207 0.860797 0.638212 O\n0.888696 0.611415 0.388686 O\n0.638135 0.360900 0.138140 O\n0.388618 0.111443 0.888608 O\n0.861269 0.138556 0.361276 O\n0.611821 0.889134 0.111817 O\n0.361378 0.638547 0.861381 O\n0.111850 0.389052 0.611845 O\n",
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"volume": 274.8004120222881,
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"formula_full": "Li12 Cr4 O16",
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},
{
"id": "mp-1183631",
"created_at": "2022-09-04T14:45:15.018164Z",
"structure_string": "Cd1 B1 O3\n1.0\n3.501721 0.000000 0.000000\n0.000000 3.501721 0.000000\n0.000000 0.000000 3.501721\nCd B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Cd1 B1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:56.140000Z",
"spacegroup": 221
},
{
"id": "mp-675354",
"created_at": "2022-09-04T14:41:33.523882Z",
"structure_string": "Li6 Ru4 O12\n1.0\n5.328542 3.085384 0.000000\n-5.328542 3.085384 0.000000\n0.000000 2.131760 5.746145\nLi Ru O\n6 4 12\ndirect\n0.604535 0.395465 0.250000 Li\n0.746987 0.253013 0.750000 Li\n0.500000 0.000000 0.500000 Li\n0.253013 0.746987 0.250000 Li\n0.395465 0.604535 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.842454 0.676486 0.500990 Ru\n0.676486 0.842454 0.000990 Ru\n0.323514 0.157546 0.999010 Ru\n0.157546 0.323514 0.499010 Ru\n0.959033 0.803270 0.131417 O\n0.880836 0.389949 0.384845 O\n0.693998 0.542075 0.870411 O\n0.610051 0.119164 0.115155 O\n0.803270 0.959033 0.631417 O\n0.457925 0.306002 0.629589 O\n0.542075 0.693998 0.370411 O\n0.196730 0.040967 0.368583 O\n0.389949 0.880836 0.884845 O\n0.306002 0.457925 0.129589 O\n0.119164 0.610051 0.615155 O\n0.040967 0.196730 0.868583 O\n",
"nsites": 22,
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"elements": [
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"volume": 188.94012263411773,
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"formula_full": "Li6 Ru4 O12",
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"formula_anonymous": "A2B3C6",
"energy": -139.56125257,
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"updated_at": "2021-11-28T01:35:31.282000Z",
"spacegroup": 15
},
{
"id": "mp-1173970",
"created_at": "2022-09-04T14:48:03.579502Z",
"structure_string": "Li6 Co4 O10\n1.0\n7.173682 2.506915 0.000000\n-7.173682 2.506915 0.000000\n0.000000 1.683417 4.776411\nLi Co O\n6 4 10\ndirect\n0.098158 0.901842 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.901842 0.098158 0.500000 Li\n0.301845 0.698155 0.500000 Li\n0.698155 0.301845 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.597235 0.402765 0.000000 Co\n0.402765 0.597235 0.000000 Co\n0.804009 0.195991 0.000000 Co\n0.195991 0.804009 0.000000 Co\n0.367168 0.158569 0.778020 O\n0.716975 0.716975 0.777293 O\n0.158569 0.367168 0.778020 O\n0.537385 0.925443 0.773240 O\n0.925443 0.537385 0.773240 O\n0.841431 0.632832 0.221980 O\n0.283025 0.283025 0.222707 O\n0.632832 0.841431 0.221980 O\n0.074557 0.462615 0.226760 O\n0.462615 0.074557 0.226760 O\n",
"nsites": 20,
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"density_atomic": 0.11641704733993226,
"volume": 171.79614547000963,
"volume_molar": 5.172902850229172,
"formula_full": "Li6 Co4 O10",
"formula_reduced": "Li3Co2O5",
"formula_anonymous": "A2B3C5",
"energy": -123.56930074000002,
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"updated_at": "2021-11-28T01:38:24.104000Z",
"spacegroup": 12
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{
"id": "mp-742859",
"created_at": "2022-09-04T14:39:23.993796Z",
"structure_string": "Fe3 P2 H16 O16\n1.0\n6.686282 5.124658 0.000000\n-6.686282 5.124658 0.000000\n0.000000 1.182238 4.637796\nFe P H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.389883 0.610117 0.000000 Fe\n0.610117 0.389883 0.000000 Fe\n0.688414 0.688414 0.373916 P\n0.311586 0.311586 0.626084 P\n0.318902 0.060493 0.057067 H\n0.939507 0.681098 0.942933 H\n0.681098 0.939507 0.942933 H\n0.060493 0.318902 0.057067 H\n0.210098 0.043598 0.366081 H\n0.956402 0.789902 0.633919 H\n0.789902 0.956402 0.633919 H\n0.043598 0.210098 0.366081 H\n0.827675 0.433592 0.515099 H\n0.566408 0.172325 0.484901 H\n0.172325 0.566408 0.484901 H\n0.433592 0.827675 0.515099 H\n0.824699 0.262203 0.714898 H\n0.737797 0.175301 0.285102 H\n0.175301 0.737797 0.285102 H\n0.262203 0.824699 0.714898 H\n0.843058 0.843058 0.367916 O\n0.156942 0.156942 0.632084 O\n0.610712 0.610712 0.694328 O\n0.389288 0.389288 0.305672 O\n0.561401 0.755623 0.219020 O\n0.244377 0.438599 0.780980 O\n0.438599 0.244377 0.780980 O\n0.755623 0.561401 0.219020 O\n0.015373 0.780627 0.798850 O\n0.219373 0.984627 0.201150 O\n0.984627 0.219373 0.201150 O\n0.780627 0.015373 0.798850 O\n0.827250 0.379866 0.713360 O\n0.620134 0.172750 0.286640 O\n0.172750 0.620134 0.286640 O\n0.379866 0.827250 0.713360 O\n",
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"formula_full": "Fe3 P2 H16 O16",
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"energy": -229.64949158,
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"spacegroup": 12
},
{
"id": "mp-754115",
"created_at": "2022-09-04T14:45:22.536809Z",
"structure_string": "Li2 Cr1 Co1 O4\n1.0\n-1.998176 1.998176 4.302893\n1.998176 -1.998176 4.302893\n1.998176 1.998176 -4.302893\nLi Cr Co O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Cr\n0.000000 0.000000 0.000000 Co\n0.517990 0.017990 0.500000 O\n0.224692 0.224692 0.000000 O\n0.982010 0.482010 0.500000 O\n0.775308 0.775308 0.000000 O\n",
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"formula_full": "Li2 Cr1 Co1 O4",
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"formula_anonymous": "ABC2D4",
"energy": -56.18631501,
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"spacegroup": 119
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{
"id": "mp-765119",
"created_at": "2022-09-04T14:43:46.070959Z",
"structure_string": "Li8 Mn3 Cr1 O12\n1.0\n4.931424 0.000000 0.000000\n0.014705 4.957115 0.000000\n0.036475 0.040595 8.434419\nLi Mn Cr O\n8 3 1 12\ndirect\n0.003048 0.501458 0.079783 Li\n0.998974 0.500645 0.769709 Li\n0.001306 0.999900 0.433643 Li\n0.999553 0.999521 0.746223 Li\n0.498439 0.500239 0.243019 Li\n0.499243 0.499545 0.929928 Li\n0.500259 0.000293 0.583666 Li\n0.496083 0.000383 0.270915 Li\n0.002042 0.498168 0.418544 Mn\n0.500915 0.500346 0.596239 Mn\n0.498289 0.996213 0.915735 Mn\n0.990749 0.000947 0.098348 Cr\n0.858628 0.750098 0.255930 O\n0.821933 0.780341 0.929835 O\n0.824944 0.715898 0.581696 O\n0.677355 0.215830 0.079601 O\n0.675157 0.284321 0.431734 O\n0.649441 0.249487 0.756394 O\n0.349842 0.750659 0.756288 O\n0.326667 0.716863 0.431791 O\n0.326911 0.784595 0.081559 O\n0.174656 0.284684 0.582793 O\n0.175347 0.214337 0.932793 O\n0.150251 0.255195 0.259702 O\n",
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{
"id": "mp-706616",
"created_at": "2022-09-04T14:41:01.441335Z",
"structure_string": "Zn4 H32 O16 F8\n1.0\n5.347350 0.000000 0.000000\n0.000000 7.590046 0.000000\n0.000000 0.000000 12.700376\nZn H O F\n4 32 16 8\ndirect\n0.794541 0.247309 0.624271 Zn\n0.205459 0.747309 0.375729 Zn\n0.794541 0.747309 0.875729 Zn\n0.205459 0.247309 0.124271 Zn\n0.065981 0.013794 0.733260 H\n0.934019 0.513794 0.266740 H\n0.065981 0.513794 0.766740 H\n0.934019 0.013794 0.233260 H\n0.353750 0.426475 0.617873 H\n0.646250 0.926475 0.382127 H\n0.353750 0.926475 0.882127 H\n0.646250 0.426475 0.117873 H\n0.052826 0.136656 0.923567 H\n0.947174 0.636656 0.076433 H\n0.052826 0.636656 0.576433 H\n0.947174 0.136656 0.423567 H\n0.068895 0.348119 0.922491 H\n0.931105 0.848119 0.077509 H\n0.068895 0.848119 0.577509 H\n0.931105 0.348119 0.422491 H\n0.630894 0.363518 0.825302 H\n0.369106 0.863518 0.174698 H\n0.630894 0.863518 0.674698 H\n0.369106 0.363518 0.325302 H\n0.614248 0.153265 0.825933 H\n0.385752 0.653265 0.174067 H\n0.614248 0.653265 0.674067 H\n0.385752 0.153265 0.325933 H\n0.506980 0.484484 0.517454 H\n0.493020 0.984484 0.482546 H\n0.506980 0.984484 0.982546 H\n0.493020 0.484484 0.017454 H\n0.248500 0.076630 0.639860 H\n0.751500 0.576630 0.360140 H\n0.248500 0.576630 0.860140 H\n0.751500 0.076630 0.139860 H\n0.069692 0.051366 0.657117 O\n0.930308 0.551366 0.342883 O\n0.069692 0.551366 0.842883 O\n0.930308 0.051366 0.157117 O\n0.663865 0.256069 0.783328 O\n0.336135 0.756069 0.216672 O\n0.663865 0.756069 0.716672 O\n0.336135 0.256069 0.283328 O\n0.083363 0.242243 0.967248 O\n0.916637 0.742243 0.032752 O\n0.083363 0.742243 0.532752 O\n0.916637 0.242243 0.467248 O\n0.527930 0.450393 0.593394 O\n0.472070 0.950393 0.406606 O\n0.527930 0.950393 0.906606 O\n0.472070 0.450393 0.093394 O\n0.541194 0.043258 0.602688 F\n0.458806 0.543258 0.397312 F\n0.541194 0.543258 0.897312 F\n0.458806 0.043258 0.102688 F\n0.056896 0.448421 0.650089 F\n0.943104 0.948421 0.349911 F\n0.056896 0.948421 0.849911 F\n0.943104 0.448421 0.150089 F\n",
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{
"id": "mp-1175571",
"created_at": "2022-09-04T14:44:13.848436Z",
"structure_string": "Li9 Co7 O16\n1.0\n1.440230 9.583334 0.000000\n-1.440230 9.583334 0.000000\n0.000000 0.775237 9.959276\nLi Co O\n9 7 16\ndirect\n0.378112 0.378112 0.684974 Li\n0.119694 0.119694 0.555193 Li\n0.880306 0.880306 0.444807 Li\n0.621888 0.621888 0.315026 Li\n0.375441 0.375441 0.186758 Li\n0.124025 0.124025 0.064535 Li\n0.875975 0.875975 0.935465 Li\n0.624559 0.624559 0.813242 Li\n0.500000 0.500000 0.500000 Li\n0.000396 0.000396 0.746228 Co\n0.999604 0.999604 0.253772 Co\n0.751486 0.751486 0.625060 Co\n0.248514 0.248514 0.374940 Co\n0.748588 0.748588 0.123798 Co\n0.500000 0.500000 0.000000 Co\n0.251412 0.251412 0.876202 Co\n0.448684 0.448684 0.841837 O\n0.194126 0.194126 0.727178 O\n0.943630 0.943630 0.612175 O\n0.688845 0.688845 0.469962 O\n0.444703 0.444703 0.328742 O\n0.191251 0.191251 0.212504 O\n0.947326 0.947326 0.089889 O\n0.693164 0.693164 0.972763 O\n0.311155 0.311155 0.530038 O\n0.056370 0.056370 0.387825 O\n0.805874 0.805874 0.272822 O\n0.551316 0.551316 0.158163 O\n0.306836 0.306836 0.027237 O\n0.052674 0.052674 0.910111 O\n0.808749 0.808749 0.787496 O\n0.555297 0.555297 0.671258 O\n",
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