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{
"id": "mp-1181940",
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"structure_string": "Cd1 Cl2\n1.0\n4.118125 0.000000 0.000000\n0.000000 4.118125 0.000000\n0.000000 0.000000 5.717551\nCd Cl\n1 2\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.246550 Cl\n0.500000 0.000000 0.753450 Cl\n",
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{
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"structure_string": "Li8 Co4 P8 O28\n1.0\n5.025704 0.000747 0.001175\n2.394801 -6.744213 -8.377463\n-2.400332 6.763136 -8.393571\nLi Co P O\n8 4 8 28\ndirect\n0.176110 0.249867 0.897518 Li\n0.176960 0.749480 0.397597 Li\n0.823740 0.647729 0.998940 Li\n0.824057 0.148217 0.499298 Li\n0.647714 0.203826 0.116708 Li\n0.650854 0.703294 0.617499 Li\n0.351574 0.867003 0.953774 Li\n0.349827 0.367949 0.453239 Li\n0.199704 0.891880 0.613130 Co\n0.800295 0.862735 0.141450 Co\n0.196682 0.391102 0.113706 Co\n0.800189 0.362956 0.641865 Co\n0.386736 0.647393 0.166453 P\n0.387846 0.148196 0.666488 P\n0.611714 0.416919 0.897051 P\n0.614255 0.916267 0.398500 P\n0.216932 0.561100 0.645989 P\n0.218978 0.060714 0.147791 P\n0.781920 0.396343 0.311125 P\n0.782253 0.896477 0.810769 P\n0.072160 0.395811 0.288310 O\n0.073913 0.894229 0.788709 O\n0.927007 0.537417 0.645115 O\n0.927355 0.038936 0.145847 O\n0.201492 0.200778 0.094443 O\n0.193726 0.701586 0.592708 O\n0.800131 0.843677 0.950561 O\n0.803287 0.343115 0.451095 O\n0.198203 0.737595 0.224289 O\n0.200257 0.237575 0.725254 O\n0.799987 0.475281 0.986718 O\n0.801210 0.975205 0.488096 O\n0.220654 0.576492 0.082820 O\n0.221017 0.077416 0.583090 O\n0.779180 0.332938 0.827007 O\n0.780727 0.833128 0.327622 O\n0.434245 0.346144 0.963790 O\n0.438064 0.844568 0.465478 O\n0.564212 0.714175 0.095453 O\n0.563666 0.215635 0.595042 O\n0.616178 0.326689 0.225183 O\n0.615292 0.827281 0.724822 O\n0.384285 0.475711 0.576562 O\n0.385213 0.974175 0.078715 O\n0.600876 0.543223 0.288239 O\n0.605050 0.043869 0.787409 O\n0.396989 0.538566 0.792572 O\n0.397292 0.037692 0.294507 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 2.8791350356208656,
"density_atomic": 0.08431833613435637,
"volume": 569.2711953366204,
"volume_molar": 7.142148476938716,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -346.33909278,
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"updated_at": "2021-11-28T01:37:49.359000Z",
"spacegroup": 4
},
{
"id": "mp-707729",
"created_at": "2022-09-04T14:46:42.389962Z",
"structure_string": "Ba2 H12 C4 S4 N4 O6\n1.0\n2.265345 8.178837 0.000000\n-2.265345 8.178837 0.000000\n0.000000 3.375900 13.143808\nBa H C S N O\n2 12 4 4 4 6\ndirect\n0.121038 0.121038 0.728428 Ba\n0.878962 0.878962 0.271572 Ba\n0.792760 0.134808 0.617554 H\n0.134808 0.792760 0.617554 H\n0.207240 0.865192 0.382446 H\n0.865192 0.207240 0.382446 H\n0.939979 0.281629 0.973613 H\n0.281629 0.939979 0.973613 H\n0.060021 0.718371 0.026387 H\n0.718371 0.060021 0.026387 H\n0.768468 0.768468 0.744311 H\n0.231532 0.231532 0.255689 H\n0.728904 0.728904 0.860741 H\n0.271096 0.271096 0.139259 H\n0.341309 0.341309 0.504145 C\n0.658691 0.658691 0.495855 C\n0.435279 0.435279 0.851426 C\n0.564721 0.564721 0.148574 C\n0.345008 0.345008 0.623566 S\n0.654992 0.654992 0.376434 S\n0.336623 0.336623 0.916266 S\n0.663377 0.663377 0.083734 S\n0.339018 0.339018 0.417221 N\n0.660982 0.660982 0.582779 N\n0.507184 0.507184 0.804537 N\n0.492816 0.492816 0.195463 N\n0.999158 0.999158 0.623325 O\n0.000842 0.000842 0.376675 O\n0.099731 0.099731 0.934489 O\n0.900269 0.900269 0.065511 O\n0.714271 0.714271 0.795025 O\n0.285729 0.285729 0.204975 O\n",
"nsites": 32,
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],
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"density": 2.0970088494019397,
"density_atomic": 0.06570113483567476,
"volume": 487.0539919901728,
"volume_molar": 9.165961554639791,
"formula_full": "Ba2 H12 C4 S4 N4 O6",
"formula_reduced": "BaH6C2S2N2O3",
"formula_anonymous": "AB2C2D2E3F6",
"energy": -193.49386936,
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"spacegroup": 12
},
{
"id": "mp-1044722",
"created_at": "2022-09-04T14:46:59.185207Z",
"structure_string": "Bi4 O8\n1.0\n3.987830 -3.909984 0.000000\n3.987830 3.909984 0.000000\n0.154173 0.000000 5.582741\nBi O\n4 8\ndirect\n0.855111 0.855111 0.855111 Bi\n0.868487 0.366144 0.366144 Bi\n0.366144 0.366144 0.868487 Bi\n0.366144 0.868487 0.366144 Bi\n0.583048 0.138942 0.583048 O\n0.583048 0.583048 0.138942 O\n0.138943 0.583048 0.583048 O\n0.642305 0.642305 0.642305 O\n0.160284 0.160284 0.160284 O\n0.652030 0.080952 0.080952 O\n0.080952 0.080952 0.652030 O\n0.080952 0.652030 0.080952 O\n",
"nsites": 12,
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"elements": [
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"density": 9.19389532514365,
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"volume": 174.09611995196929,
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"formula_full": "Bi4 O8",
"formula_reduced": "BiO2",
"formula_anonymous": "AB2",
"energy": -71.80199462,
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"updated_at": "2021-11-28T01:37:49.367000Z",
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},
{
"id": "mp-1235786",
"created_at": "2022-09-04T14:47:03.726260Z",
"structure_string": "Rb2 Li1 Pu1 Cl4 O2\n1.0\n0.381037 0.164700 5.998743\n-6.206995 3.742955 0.262065\n-6.252289 -3.808791 0.021011\nRb Li Pu Cl O\n2 1 1 4 2\ndirect\n0.771284 0.893895 0.771957 Rb\n0.237365 0.175678 0.105873 Rb\n0.981053 0.573145 0.390076 Li\n0.485410 0.497915 0.491005 Pu\n0.726468 0.860511 0.320707 Cl\n0.709723 0.389510 0.864511 Cl\n0.262913 0.133900 0.620297 Cl\n0.219708 0.629116 0.120395 Cl\n0.722533 0.386771 0.425295 O\n0.248126 0.607708 0.556552 O\n",
"nsites": 10,
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"elements": [
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"Pu",
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],
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"density": 3.503171872850912,
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"formula_full": "Rb2 Li1 Pu1 Cl4 O2",
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"spacegroup": 1
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{
"id": "mp-1187527",
"created_at": "2022-09-04T14:47:00.061279Z",
"structure_string": "Tl1 Ag1 Pd2\n1.0\n0.000000 3.297683 3.297683\n3.297683 0.000000 3.297683\n3.297683 3.297683 0.000000\nTl Ag Pd\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Tl\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Pd\n0.499999 0.499999 0.499999 Pd\n",
"nsites": 4,
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{
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"created_at": "2022-09-04T14:47:00.492673Z",
"structure_string": "Cs4 Mo10 O32\n1.0\n2.857319 11.091019 0.000000\n-2.857319 11.091019 0.000000\n0.000000 7.895700 12.455856\nCs Mo O\n4 10 32\ndirect\n0.946116 0.616734 0.333432 Cs\n0.383266 0.053884 0.166568 Cs\n0.053884 0.383266 0.666568 Cs\n0.616734 0.946116 0.833432 Cs\n0.124617 0.875383 0.250000 Mo\n0.875383 0.124617 0.750000 Mo\n0.673459 0.112076 0.462205 Mo\n0.887924 0.326541 0.037795 Mo\n0.326541 0.887924 0.537795 Mo\n0.112076 0.673459 0.962205 Mo\n0.268708 0.610327 0.605086 Mo\n0.389673 0.731292 0.894914 Mo\n0.731292 0.389673 0.394914 Mo\n0.610327 0.268708 0.105086 Mo\n0.931006 0.874800 0.365867 O\n0.125200 0.068994 0.134133 O\n0.068994 0.125200 0.634133 O\n0.874800 0.931006 0.865867 O\n0.030365 0.826262 0.536653 O\n0.173738 0.969635 0.963347 O\n0.969635 0.173738 0.463347 O\n0.826262 0.030365 0.036653 O\n0.173825 0.807593 0.658569 O\n0.192407 0.826175 0.841431 O\n0.826175 0.192407 0.341431 O\n0.807593 0.173825 0.158569 O\n0.415089 0.316793 0.416792 O\n0.683207 0.584911 0.083208 O\n0.584911 0.683207 0.583208 O\n0.316793 0.415089 0.916792 O\n0.544799 0.344921 0.516466 O\n0.655079 0.455201 0.983534 O\n0.455201 0.655079 0.483534 O\n0.344921 0.544799 0.016466 O\n0.658886 0.283043 0.687335 O\n0.716957 0.341114 0.812665 O\n0.341114 0.716957 0.312665 O\n0.283043 0.658886 0.187335 O\n0.663680 0.962895 0.583512 O\n0.037105 0.336320 0.916488 O\n0.336320 0.037105 0.416488 O\n0.962895 0.663680 0.083512 O\n0.225972 0.480312 0.715930 O\n0.519688 0.774028 0.784070 O\n0.774028 0.519688 0.284070 O\n0.480312 0.225972 0.215930 O\n",
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"formula_full": "Cs4 Mo10 O32",
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{
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"structure_string": "Ba2 Al1 W3 O7\n1.0\n3.445320 0.000000 0.000000\n0.000000 4.161211 0.000000\n0.000000 0.000000 13.564674\nBa Al W O\n2 1 3 7\ndirect\n0.500000 0.500000 0.809725 Ba\n0.500000 0.500000 0.190275 Ba\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.594031 W\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.405969 W\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.674973 O\n0.500000 0.000000 0.325027 O\n0.000000 0.500000 0.623035 O\n0.000000 0.500000 0.376965 O\n0.000000 0.000000 0.858584 O\n0.000000 0.000000 0.141416 O\n",
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{
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{
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"formula_full": "Li32 Ti13 Cr3 O48",
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{
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{
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]
}