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{
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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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"formula_full": "Li8 Mn3 Cr1 O12",
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"formula_anonymous": "AB3C8D12",
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},
{
"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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"volume": 68.72076963317497,
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"formula_full": "Li2 Cr1 Co1 O4",
"formula_reduced": "Li2CrCoO4",
"formula_anonymous": "ABC2D4",
"energy": -56.18631501,
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"updated_at": "2021-11-28T01:37:02.367000Z",
"spacegroup": 119
},
{
"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",
"nsites": 37,
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"elements": [
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],
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"density_atomic": 0.11641542012137701,
"volume": 317.82731154878854,
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"formula_full": "Fe3 P2 H16 O16",
"formula_reduced": "Fe3P2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy": -229.64949158,
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"updated_at": "2021-11-28T01:34:25.503000Z",
"spacegroup": 12
},
{
"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,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.227537153819511,
"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
},
{
"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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],
"chemical_system": "Li-O-Ru",
"density": 5.60648037034412,
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"volume": 188.94012263411773,
"volume_molar": 5.171927335065087,
"formula_full": "Li6 Ru4 O12",
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"energy": -139.56125257,
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"updated_at": "2021-11-28T01:35:31.282000Z",
"spacegroup": 15
},
{
"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",
"nsites": 5,
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],
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"density": 6.621547143902192,
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"formula_full": "Cd1 B1 O3",
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"energy": -27.42510518,
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"updated_at": "2021-11-28T01:36:56.140000Z",
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},
{
"id": "mp-754470",
"created_at": "2022-09-04T14:39:11.061780Z",
"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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"formula_full": "Li12 Cr4 O16",
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"updated_at": "2021-11-28T01:34:30.393000Z",
"spacegroup": 65
},
{
"id": "mp-1203058",
"created_at": "2022-09-04T14:45:07.577114Z",
"structure_string": "H24 C4 N8 O8\n1.0\n-3.892247 4.839054 5.015295\n3.892247 -4.839054 5.015295\n3.892247 4.839054 -5.015295\nH C N O\n24 4 8 8\ndirect\n0.076647 0.108081 0.297055 H\n0.923353 0.220408 0.031434 H\n0.188974 0.391919 0.468566 H\n0.811026 0.279592 0.202945 H\n0.923353 0.891919 0.702945 H\n0.076647 0.779592 0.968566 H\n0.811026 0.608081 0.531434 H\n0.188974 0.720408 0.797055 H\n0.191306 0.259215 0.577699 H\n0.808694 0.386393 0.067908 H\n0.318484 0.240785 0.432092 H\n0.681516 0.113607 0.922301 H\n0.808694 0.740785 0.422301 H\n0.191306 0.613607 0.932092 H\n0.681516 0.759215 0.567908 H\n0.318484 0.886393 0.077699 H\n0.478639 0.568624 0.910015 H\n0.521361 0.431376 0.089985 H\n0.341391 0.931376 0.410015 H\n0.658609 0.068624 0.589985 H\n0.107117 0.770903 0.336214 H\n0.892883 0.229097 0.663786 H\n0.565311 0.729097 0.836214 H\n0.434689 0.270903 0.163786 H\n0.775673 0.725909 0.049764 C\n0.224327 0.274091 0.950236 C\n0.323855 0.774091 0.549764 C\n0.676145 0.225909 0.450236 C\n0.193184 0.250000 0.443184 N\n0.806816 0.250000 0.056816 N\n0.806816 0.750000 0.556816 N\n0.193184 0.750000 0.943184 N\n0.591332 0.669563 0.921768 N\n0.408668 0.330437 0.078232 N\n0.252205 0.830437 0.421768 N\n0.747795 0.169563 0.578231 N\n0.909826 0.853895 0.055932 O\n0.090174 0.146105 0.944068 O\n0.202037 0.646105 0.555932 O\n0.797963 0.353895 0.444068 O\n0.805792 0.648760 0.157032 O\n0.194208 0.351240 0.842968 O\n0.508273 0.851240 0.657032 O\n0.491727 0.148760 0.342968 O\n",
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"formula_full": "H24 C4 N8 O8",
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{
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"structure_string": "Zn2 Ni21 B20\n1.0\n-3.596807 3.596807 7.135192\n3.596807 -3.596807 7.135192\n3.596807 3.596807 -7.135192\nZn Ni B\n2 21 20\ndirect\n0.809564 0.809564 0.000000 Zn\n0.190436 0.190436 0.000000 Zn\n0.899251 0.198176 0.298925 Ni\n0.899251 0.600326 0.701075 Ni\n0.198176 0.899251 0.298925 Ni\n0.600326 0.899251 0.701075 Ni\n0.100749 0.801824 0.701075 Ni\n0.100749 0.399674 0.298925 Ni\n0.801824 0.100749 0.701075 Ni\n0.399674 0.100749 0.298925 Ni\n0.239847 0.500000 0.739847 Ni\n0.760153 0.500000 0.260153 Ni\n0.500000 0.760153 0.260153 Ni\n0.500000 0.239847 0.739847 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.638296 0.638296 0.000000 Ni\n0.361704 0.361704 0.000000 Ni\n0.653882 0.952996 0.299113 B\n0.653882 0.354769 0.700887 B\n0.952996 0.653882 0.299113 B\n0.354769 0.653882 0.700887 B\n0.346118 0.047004 0.700887 B\n0.346118 0.645231 0.299113 B\n0.047004 0.346118 0.700887 B\n0.645231 0.346118 0.299113 B\n0.188440 0.188440 0.588650 B\n0.599790 0.599790 0.411350 B\n0.188440 0.599790 0.000000 B\n0.599790 0.188440 0.000000 B\n0.811560 0.811560 0.411350 B\n0.400210 0.400210 0.588650 B\n0.811560 0.400210 0.000000 B\n0.400210 0.811560 0.000000 B\n0.202819 0.202819 0.405638 B\n0.797181 0.797181 0.594362 B\n0.202819 0.797181 0.000000 B\n0.797181 0.202819 0.000000 B\n",
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{
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{
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{
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}
]
}