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{
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{
"id": "mp-1208119",
"created_at": "2022-09-04T14:47:10.704566Z",
"structure_string": "U8 Fe2\n1.0\n-4.743691 -4.743691 0.000000\n-4.743691 0.000000 -4.743691\n0.000000 -4.743691 -4.743691\nU Fe\n8 2\ndirect\n0.602890 0.602890 0.602890 U\n0.191331 0.602890 0.602890 U\n0.602890 0.191331 0.602890 U\n0.558669 0.147110 0.147110 U\n0.147110 0.147110 0.147110 U\n0.602890 0.602890 0.191331 U\n0.147110 0.558669 0.147110 U\n0.147110 0.147110 0.558669 U\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n",
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{
"id": "mp-1237097",
"created_at": "2022-09-04T14:47:09.115441Z",
"structure_string": "Be4 Ni2 N4 O12 F16\n1.0\n-5.379526 0.000000 1.149105\n-0.820611 0.000000 -7.515805\n0.000000 -12.106528 0.000000\nBe Ni N O F\n4 2 4 12 16\ndirect\n0.713499 0.548611 0.865451 Be\n0.286501 0.451389 0.134549 Be\n0.286501 0.951389 0.365451 Be\n0.713499 0.048611 0.634549 Be\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.824595 0.620320 0.219692 N\n0.175405 0.379680 0.780308 N\n0.175405 0.879680 0.719692 N\n0.824595 0.120320 0.280308 N\n0.792174 0.005147 0.938977 O\n0.207826 0.994853 0.061023 O\n0.207826 0.494853 0.438977 O\n0.792174 0.505147 0.561023 O\n0.432049 0.688140 0.581207 O\n0.567951 0.311860 0.418793 O\n0.567951 0.811860 0.081207 O\n0.432049 0.188140 0.918793 O\n0.214686 0.843220 0.806583 O\n0.785314 0.156780 0.193417 O\n0.785314 0.656780 0.306583 O\n0.214686 0.343220 0.693417 O\n0.895648 0.553404 0.765300 F\n0.104352 0.446596 0.234700 F\n0.104352 0.946596 0.265300 F\n0.895648 0.053404 0.734700 F\n0.798923 0.713677 0.942785 F\n0.201077 0.286324 0.057215 F\n0.201077 0.786323 0.442785 F\n0.798923 0.213676 0.557215 F\n0.737722 0.874151 0.566568 F\n0.262278 0.125849 0.433432 F\n0.262278 0.625849 0.066568 F\n0.737722 0.374151 0.933432 F\n0.452596 0.568840 0.820764 F\n0.547404 0.431160 0.179236 F\n0.547404 0.931160 0.320764 F\n0.452596 0.068840 0.679236 F\n",
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],
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"density": 2.338573691052667,
"density_atomic": 0.07586332837185819,
"volume": 500.900775322379,
"volume_molar": 7.938144673117106,
"formula_full": "Be4 Ni2 N4 O12 F16",
"formula_reduced": "Be2NiN2(O3F4)2",
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"energy": -196.9427662,
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"spacegroup": 14
},
{
"id": "mp-1209055",
"created_at": "2022-09-04T14:47:09.119429Z",
"structure_string": "Sb1 Br6 N2\n1.0\n0.000000 5.400482 5.400482\n5.400482 0.000000 5.400482\n5.400482 5.400482 0.000000\nSb Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Sb\n0.760440 0.239560 0.239560 Br\n0.239560 0.760440 0.760440 Br\n0.239560 0.760440 0.239560 Br\n0.760440 0.239560 0.760440 Br\n0.239560 0.239560 0.760440 Br\n0.760440 0.760440 0.239560 Br\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
"nsites": 9,
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"elements": [
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"Br",
"N"
],
"chemical_system": "Br-N-Sb",
"density": 3.3167172724586664,
"density_atomic": 0.02857030949984007,
"volume": 315.0123382475216,
"volume_molar": 21.07831824514785,
"formula_full": "Sb1 Br6 N2",
"formula_reduced": "Sb(Br3N)2",
"formula_anonymous": "AB2C6",
"energy": -25.80036356,
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"spacegroup": 225
},
{
"id": "mp-1176246",
"created_at": "2022-09-04T14:47:09.310132Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.064212 0.000000 0.000000\n-1.641809 4.850497 0.000000\n-0.436031 -0.408705 11.717528\nLi Mn Co O\n9 2 5 16\ndirect\n0.995696 0.497683 0.129057 Li\n0.489884 0.492466 0.258915 Li\n0.007272 0.513604 0.384574 Li\n0.489854 0.493561 0.506691 Li\n0.007078 0.501403 0.615343 Li\n0.511468 0.507555 0.742359 Li\n0.996288 0.496062 0.869036 Li\n0.500669 0.500192 0.996531 Li\n0.008756 0.001417 0.498736 Li\n0.994320 0.997335 0.999628 Mn\n0.999570 0.999231 0.254123 Mn\n0.494240 0.995161 0.126243 Co\n0.513698 0.009717 0.386718 Co\n0.503474 0.003986 0.623713 Co\n0.001537 0.999579 0.740568 Co\n0.495581 0.995412 0.867476 Co\n0.247902 0.778409 0.008617 O\n0.763075 0.780494 0.118431 O\n0.241876 0.777559 0.254129 O\n0.764074 0.776609 0.358916 O\n0.282029 0.770022 0.505829 O\n0.749842 0.777044 0.631395 O\n0.255137 0.753463 0.760205 O\n0.762791 0.766676 0.881145 O\n0.742693 0.217682 0.239423 O\n0.235574 0.234790 0.364612 O\n0.740539 0.255849 0.491440 O\n0.262699 0.223459 0.632496 O\n0.737265 0.228000 0.748109 O\n0.224035 0.216376 0.884382 O\n0.750551 0.220703 0.994444 O\n0.230531 0.218500 0.126711 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.171134138840619,
"density_atomic": 0.11117723274486692,
"volume": 287.8287146563058,
"volume_molar": 5.416703232594215,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.1687275,
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"spacegroup": 1
},
{
"id": "mp-1216133",
"created_at": "2022-09-04T14:47:09.318098Z",
"structure_string": "Yb4 Zr1 Co33\n1.0\n4.154960 -7.196602 0.000000\n4.154960 7.196602 0.000000\n0.000000 0.000000 8.160472\nYb Zr Co\n4 1 33\ndirect\n0.000000 0.000000 0.238239 Yb\n0.666667 0.333333 0.750454 Yb\n0.333333 0.666667 0.751541 Yb\n0.333333 0.666667 0.248060 Yb\n0.000000 0.000000 0.611648 Zr\n0.171906 0.343812 0.475233 Co\n0.171906 0.828094 0.475233 Co\n0.656188 0.828094 0.475233 Co\n0.499793 0.999586 0.519103 Co\n0.499793 0.500207 0.519103 Co\n0.000414 0.500207 0.519103 Co\n0.500586 0.001172 0.984190 Co\n0.500586 0.499414 0.984190 Co\n0.998828 0.499414 0.984190 Co\n0.167205 0.334411 0.018273 Co\n0.167205 0.832795 0.018273 Co\n0.665589 0.832795 0.018273 Co\n0.827442 0.654885 0.498734 Co\n0.827442 0.172558 0.498734 Co\n0.345115 0.172558 0.498734 Co\n0.833036 0.666073 0.998906 Co\n0.833036 0.166964 0.998906 Co\n0.333927 0.166964 0.998906 Co\n0.005865 0.701713 0.751463 Co\n0.695847 0.994135 0.751463 Co\n0.298287 0.304153 0.751463 Co\n0.695847 0.701713 0.751463 Co\n0.298287 0.994135 0.751463 Co\n0.005865 0.304153 0.751463 Co\n0.662235 0.622657 0.250300 Co\n0.960422 0.337765 0.250300 Co\n0.377343 0.039578 0.250300 Co\n0.960422 0.622657 0.250300 Co\n0.377343 0.337765 0.250300 Co\n0.662235 0.039578 0.250300 Co\n0.666667 0.333333 0.389539 Co\n0.666667 0.333333 0.105868 Co\n0.000000 0.000000 0.910856 Co\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Co-Yb-Zr",
"density": 9.282873267129162,
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"volume": 488.0222321416274,
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"formula_full": "Yb4 Zr1 Co33",
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"energy": -250.5878518,
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},
{
"id": "mp-762044",
"created_at": "2022-09-04T14:47:09.532918Z",
"structure_string": "Li12 Sb8 P12 O48\n1.0\n9.324436 0.000000 0.000000\n0.000000 8.813557 0.000000\n0.000000 8.650785 12.773602\nLi Sb P O\n12 8 12 48\ndirect\n0.511202 0.588921 0.349015 Li\n0.087514 0.227590 0.685850 Li\n0.778334 0.638120 0.182659 Li\n0.278334 0.361880 0.317341 Li\n0.587514 0.772410 0.814150 Li\n0.011202 0.411079 0.150985 Li\n0.988798 0.588921 0.849015 Li\n0.412486 0.227590 0.185850 Li\n0.721666 0.638120 0.682659 Li\n0.221666 0.361880 0.817341 Li\n0.912486 0.772410 0.314150 Li\n0.488798 0.411079 0.650985 Li\n0.027023 0.868512 0.902583 Sb\n0.455388 0.664778 0.096029 Sb\n0.955388 0.335222 0.403971 Sb\n0.527023 0.131488 0.597417 Sb\n0.472977 0.868512 0.402583 Sb\n0.044612 0.664778 0.596029 Sb\n0.544612 0.335222 0.903971 Sb\n0.972977 0.131488 0.097417 Sb\n0.258246 0.454175 0.490709 P\n0.379445 0.059365 0.831357 P\n0.103220 0.718525 0.159685 P\n0.603220 0.281475 0.340315 P\n0.879445 0.940635 0.668643 P\n0.758246 0.545825 0.009291 P\n0.241754 0.454175 0.990709 P\n0.120555 0.059365 0.331357 P\n0.396780 0.718525 0.659685 P\n0.896780 0.281475 0.840315 P\n0.620555 0.940635 0.168643 P\n0.741754 0.545825 0.509291 P\n0.863270 0.521731 0.448699 O\n0.878613 0.071866 0.898290 O\n0.665718 0.367537 0.592856 O\n0.570865 0.744354 0.200078 O\n0.367418 0.320718 0.580061 O\n0.994352 0.641267 0.252859 O\n0.220357 0.082917 0.799927 O\n0.395200 0.922117 0.951299 O\n0.250901 0.619543 0.198301 O\n0.196151 0.356964 0.440204 O\n0.474139 0.997315 0.773238 O\n0.034747 0.670923 0.084867 O\n0.534747 0.329077 0.415133 O\n0.974139 0.002685 0.726762 O\n0.696151 0.643036 0.059796 O\n0.750901 0.380457 0.301699 O\n0.895200 0.077883 0.548701 O\n0.720357 0.917083 0.700073 O\n0.494352 0.358733 0.247141 O\n0.867418 0.679282 0.919939 O\n0.070865 0.255646 0.299922 O\n0.165718 0.632463 0.907144 O\n0.378613 0.928134 0.601710 O\n0.363270 0.478269 0.051301 O\n0.636730 0.521731 0.948699 O\n0.621387 0.071866 0.398290 O\n0.834282 0.367537 0.092856 O\n0.929135 0.744354 0.700078 O\n0.132582 0.320718 0.080061 O\n0.505648 0.641267 0.752859 O\n0.279643 0.082917 0.299927 O\n0.104800 0.922117 0.451299 O\n0.249099 0.619543 0.698301 O\n0.303849 0.356964 0.940204 O\n0.025861 0.997315 0.273238 O\n0.465253 0.670923 0.584867 O\n0.965253 0.329077 0.915133 O\n0.525861 0.002685 0.226762 O\n0.803849 0.643036 0.559796 O\n0.749099 0.380457 0.801699 O\n0.604800 0.077883 0.048701 O\n0.779643 0.917083 0.200073 O\n0.005648 0.358733 0.747141 O\n0.632582 0.679282 0.419939 O\n0.429135 0.255646 0.799922 O\n0.334282 0.632463 0.407144 O\n0.121387 0.928134 0.101710 O\n0.136730 0.478269 0.551301 O\n",
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"formula_full": "Li12 Sb8 P12 O48",
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{
"id": "mp-1028403",
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"structure_string": "Ce1 Mg14 Ni1\n1.0\n6.587011 0.000000 0.000000\n-3.293506 5.704518 -0.000000\n-0.000000 0.000000 10.480079\nCe Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.159157 0.829578 0.125000 Mg\n0.182500 0.841250 0.625000 Mg\n0.670422 0.340843 0.125000 Mg\n0.658750 0.317500 0.625000 Mg\n0.670422 0.829578 0.125000 Mg\n0.658750 0.841250 0.625000 Mg\n0.326106 0.173894 0.354888 Mg\n0.326106 0.173894 0.895112 Mg\n0.326106 0.652212 0.354888 Mg\n0.326106 0.652212 0.895112 Mg\n0.847788 0.173894 0.354888 Mg\n0.847788 0.173894 0.895112 Mg\n0.833333 0.666667 0.386049 Mg\n0.833333 0.666667 0.863951 Mg\n0.166667 0.333333 0.125000 Ni\n",
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{
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"structure_string": "Er1 B1 Rh3\n1.0\n4.193603 0.000000 0.000000\n0.000000 4.193603 0.000000\n0.000000 0.000000 4.193603\nEr B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
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{
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{
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"formula_full": "Li2 Fe4 P6 O24",
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{
"id": "mp-12996",
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"structure_string": "La2 Mg4 Pd2\n1.0\n2.169307 -5.263484 0.000000\n2.169307 5.263484 0.000000\n0.000000 0.000000 8.406158\nLa Mg Pd\n2 4 2\ndirect\n0.439176 0.560824 0.250000 La\n0.560824 0.439176 0.750000 La\n0.152892 0.847108 0.446084 Mg\n0.847108 0.152892 0.553916 Mg\n0.847108 0.152892 0.946084 Mg\n0.152892 0.847108 0.053916 Mg\n0.723678 0.276322 0.250000 Pd\n0.276322 0.723678 0.750000 Pd\n",
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"formula_full": "La2 Mg4 Pd2",
"formula_reduced": "LaMg2Pd",
"formula_anonymous": "ABC2",
"energy": -30.98963408,
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{
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"structure_string": "Rb4 Mg2 H16 C4 O20\n1.0\n6.522210 0.000000 0.000000\n0.000000 7.162790 0.000000\n0.000000 5.229333 11.191366\nRb Mg H C O\n4 2 16 4 20\ndirect\n0.647965 0.247716 0.175862 Rb\n0.147965 0.752284 0.324138 Rb\n0.352035 0.752284 0.824138 Rb\n0.852035 0.247716 0.675862 Rb\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.679729 0.293185 0.914478 H\n0.179729 0.706815 0.585522 H\n0.320271 0.706815 0.085522 H\n0.820271 0.293185 0.414478 H\n0.884688 0.426193 0.877875 H\n0.384688 0.573807 0.622125 H\n0.655128 0.799930 0.365057 H\n0.155128 0.200070 0.134943 H\n0.344872 0.200070 0.634943 H\n0.615312 0.426193 0.377875 H\n0.706413 0.800678 0.977510 H\n0.206413 0.199322 0.522490 H\n0.293587 0.199322 0.022490 H\n0.793587 0.800678 0.477510 H\n0.115312 0.573807 0.122125 H\n0.844872 0.799930 0.865057 H\n0.651139 0.753199 0.174847 C\n0.848861 0.753199 0.674847 C\n0.348861 0.246801 0.825153 C\n0.151139 0.246801 0.325153 C\n0.168431 0.713850 0.069577 O\n0.574278 0.691869 0.097377 O\n0.699398 0.885337 0.408394 O\n0.199398 0.114663 0.091606 O\n0.300602 0.114663 0.591606 O\n0.800602 0.885337 0.908394 O\n0.668431 0.286150 0.430423 O\n0.074278 0.308131 0.402623 O\n0.331569 0.713850 0.569577 O\n0.831569 0.286150 0.930423 O\n0.802350 0.882459 0.145430 O\n0.302350 0.117541 0.354570 O\n0.197650 0.117541 0.854570 O\n0.697650 0.882459 0.645430 O\n0.073999 0.316649 0.217938 O\n0.426001 0.316649 0.717938 O\n0.925722 0.691869 0.597377 O\n0.573999 0.683351 0.282062 O\n0.425722 0.308131 0.902623 O\n0.926001 0.683351 0.782062 O\n",
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}
]
}