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{
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"results": [
{
"id": "mp-1104440",
"created_at": "2022-09-04T14:43:15.051968Z",
"structure_string": "Rb4 Mo2 S4 O4\n1.0\n3.727507 5.893531 0.000000\n-3.727507 5.893531 0.000000\n0.000000 5.257268 8.729037\nRb Mo S O\n4 2 4 4\ndirect\n0.764868 0.656179 0.665030 Rb\n0.343821 0.235132 0.834970 Rb\n0.235132 0.343821 0.334970 Rb\n0.656179 0.764868 0.165030 Rb\n0.078252 0.921748 0.750000 Mo\n0.921748 0.078252 0.250000 Mo\n0.240092 0.730112 0.935788 S\n0.269888 0.759908 0.564212 S\n0.759908 0.269888 0.064212 S\n0.730112 0.240092 0.435788 S\n0.089103 0.201910 0.673792 O\n0.798090 0.910897 0.826208 O\n0.910897 0.798090 0.326208 O\n0.201910 0.089103 0.173792 O\n",
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"elements": [
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"S",
"O"
],
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"density": 3.1434069737363894,
"density_atomic": 0.03650376548560729,
"volume": 383.52207816807066,
"volume_molar": 16.497313852113173,
"formula_full": "Rb4 Mo2 S4 O4",
"formula_reduced": "Rb2Mo(SO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 15
},
{
"id": "mp-1022474",
"created_at": "2022-09-04T14:43:16.422612Z",
"structure_string": "Cs1 Mg6 Ni1\n1.0\n9.437648 1.905411 0.000000\n-3.068690 5.315126 0.000000\n0.000000 0.000000 4.626829\nCs Mg Ni\n1 6 1\ndirect\n0.076320 0.788159 0.250000 Cs\n0.615952 0.298713 0.250000 Mg\n0.615952 0.817238 0.250000 Mg\n0.398667 0.213184 0.750000 Mg\n0.398667 0.685484 0.750000 Mg\n0.769282 0.134642 0.750000 Mg\n0.722874 0.611438 0.750000 Mg\n0.402286 0.451142 0.250000 Ni\n",
"nsites": 8,
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"elements": [
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"Ni"
],
"chemical_system": "Cs-Mg-Ni",
"density": 2.162155435602718,
"density_atomic": 0.030870636720910227,
"volume": 259.14593444654156,
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"formula_full": "Cs1 Mg6 Ni1",
"formula_reduced": "CsMg6Ni",
"formula_anonymous": "ABC6",
"energy": -14.37091661,
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"updated_at": "2021-11-28T01:36:11.942000Z",
"spacegroup": 38
},
{
"id": "mp-1518801",
"created_at": "2022-09-04T14:42:55.035969Z",
"structure_string": "Sr8 Nb4 Bi4 O24\n1.0\n8.517326 0.000000 0.000000\n-0.000000 8.517326 0.000000\n0.000000 0.000000 8.517326\nSr Nb Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.250000 0.750000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.213012 0.296898 0.480531 O\n0.213012 0.703102 0.519469 O\n0.786988 0.296898 0.519469 O\n0.786988 0.703102 0.480531 O\n0.296898 0.480531 0.213012 O\n0.703102 0.519469 0.213012 O\n0.296898 0.519469 0.786988 O\n0.703102 0.480531 0.786988 O\n0.480531 0.213012 0.296898 O\n0.519469 0.213012 0.703102 O\n0.519469 0.786988 0.296898 O\n0.480531 0.786988 0.703102 O\n0.286988 0.203102 0.019469 O\n0.286988 0.796898 0.980531 O\n0.713012 0.203102 0.980531 O\n0.713012 0.796898 0.019469 O\n0.203102 0.019469 0.286988 O\n0.796898 0.980531 0.286988 O\n0.203102 0.980531 0.713012 O\n0.796898 0.019469 0.713012 O\n0.019469 0.286988 0.203102 O\n0.980531 0.286988 0.796898 O\n0.980531 0.713012 0.203102 O\n0.019469 0.713012 0.796898 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Nb-O-Sr",
"density": 6.160943871352399,
"density_atomic": 0.06473664391059032,
"volume": 617.8880705531349,
"volume_molar": 9.302522336989473,
"formula_full": "Sr8 Nb4 Bi4 O24",
"formula_reduced": "Sr2NbBiO6",
"formula_anonymous": "ABC2D6",
"energy": -301.00638355,
"energy_per_atom": -7.52515958875,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -284.51838355,
"band_gap": 2.0916,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.788000Z",
"spacegroup": 201
},
{
"id": "mp-1197987",
"created_at": "2022-09-04T14:43:09.997551Z",
"structure_string": "Na12 B24 Br4 O40\n1.0\n7.579837 0.000000 0.000000\n0.000000 9.991546 0.000000\n0.000000 0.000000 12.878836\nNa B Br O\n12 24 4 40\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.852655 0.750000 0.203312 Na\n0.647345 0.750000 0.703312 Na\n0.147345 0.250000 0.796688 Na\n0.352655 0.250000 0.296688 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.487872 0.517827 0.230613 B\n0.012128 0.982173 0.730613 B\n0.512128 0.017827 0.769387 B\n0.987872 0.482173 0.269387 B\n0.512128 0.482173 0.769387 B\n0.987872 0.017827 0.269387 B\n0.487872 0.982173 0.230613 B\n0.012128 0.517827 0.730613 B\n0.249182 0.880667 0.337130 B\n0.250818 0.619333 0.837130 B\n0.750818 0.380667 0.662870 B\n0.749182 0.119333 0.162870 B\n0.750818 0.119333 0.662870 B\n0.749182 0.380667 0.162870 B\n0.249182 0.619333 0.337130 B\n0.250818 0.880667 0.837130 B\n0.394874 0.750000 0.183832 B\n0.105126 0.750000 0.683832 B\n0.605126 0.250000 0.816168 B\n0.894874 0.250000 0.316168 B\n0.257289 0.750000 0.004941 B\n0.242711 0.750000 0.504941 B\n0.742711 0.250000 0.995059 B\n0.757289 0.250000 0.495059 B\n0.787872 0.750000 0.956182 Br\n0.712128 0.750000 0.456182 Br\n0.212128 0.250000 0.043818 Br\n0.287872 0.250000 0.543818 Br\n0.248493 0.750000 0.110517 O\n0.251507 0.750000 0.610517 O\n0.751507 0.250000 0.889483 O\n0.748493 0.250000 0.389483 O\n0.321189 0.750000 0.294141 O\n0.178811 0.750000 0.794141 O\n0.678811 0.250000 0.705859 O\n0.821189 0.250000 0.205859 O\n0.372475 0.510701 0.313476 O\n0.127525 0.989299 0.813476 O\n0.627525 0.010701 0.686524 O\n0.872475 0.489299 0.186524 O\n0.627525 0.489299 0.686524 O\n0.872475 0.010701 0.186524 O\n0.372475 0.989299 0.313476 O\n0.127525 0.510701 0.813476 O\n0.575711 0.401783 0.208116 O\n0.924289 0.098217 0.708116 O\n0.424289 0.901783 0.791884 O\n0.075711 0.598217 0.291884 O\n0.424289 0.598217 0.791884 O\n0.075711 0.901783 0.291884 O\n0.575711 0.098217 0.208116 O\n0.924289 0.401783 0.708116 O\n0.506601 0.630369 0.170533 O\n0.993399 0.869631 0.670533 O\n0.493399 0.130369 0.829467 O\n0.006601 0.369631 0.329467 O\n0.493399 0.369631 0.829467 O\n0.006601 0.130369 0.329467 O\n0.506601 0.869631 0.170533 O\n0.993399 0.630369 0.670533 O\n0.240893 0.870208 0.451708 O\n0.259107 0.629792 0.951708 O\n0.759107 0.370208 0.548292 O\n0.740893 0.129792 0.048292 O\n0.759107 0.129792 0.548292 O\n0.740893 0.370208 0.048292 O\n0.240893 0.629792 0.451708 O\n0.259107 0.870208 0.951708 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"B",
"Br",
"O"
],
"chemical_system": "B-Br-Na-O",
"density": 2.545081663403104,
"density_atomic": 0.08202019839541132,
"volume": 975.3695012334383,
"volume_molar": 7.3422655367984495,
"formula_full": "Na12 B24 Br4 O40",
"formula_reduced": "Na3B6BrO10",
"formula_anonymous": "AB3C6D10",
"energy": -596.01238949,
"energy_per_atom": -7.450154868625001,
"energy_above_hull": null,
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"energy_uncorrected": -566.39638949,
"band_gap": 4.726299999999999,
"is_gap_direct": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.435000Z",
"spacegroup": 62
},
{
"id": "mp-754419",
"created_at": "2022-09-04T14:43:00.565750Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.280583 0.176122 0.000010\n-2.501415 4.653858 -0.000013\n0.000021 -0.000017 10.334087\nLi Mn Sn O\n4 4 2 12\ndirect\n0.109708 0.609703 0.750000 Li\n0.390296 0.890293 0.250003 Li\n0.609712 0.109705 0.750000 Li\n0.890297 0.390297 0.249997 Li\n0.337000 0.663013 0.000002 Mn\n0.836993 0.163007 0.499988 Mn\n0.162993 0.836986 0.500002 Mn\n0.662994 0.336991 0.000008 Mn\n0.999993 0.999998 0.000000 Sn\n0.500006 0.500000 0.499999 Sn\n0.160396 0.160401 0.591629 O\n0.339597 0.339603 0.091618 O\n0.660399 0.660398 0.908372 O\n0.839601 0.839594 0.408383 O\n0.052769 0.693343 0.112049 O\n0.947232 0.306656 0.887937 O\n0.193344 0.552767 0.387948 O\n0.447232 0.806659 0.612066 O\n0.306663 0.947236 0.887939 O\n0.552769 0.193346 0.387949 O\n0.806663 0.447237 0.612060 O\n0.693343 0.052765 0.112054 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"Sn",
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],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.348190006104213,
"density_atomic": 0.0851018477735651,
"volume": 258.51377585286446,
"volume_molar": 7.076392484477449,
"formula_full": "Li4 Mn4 Sn2 O12",
"formula_reduced": "Li2Mn2SnO6",
"formula_anonymous": "AB2C2D6",
"energy": -157.77375866,
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"updated_at": "2021-11-28T01:36:09.706000Z",
"spacegroup": 64
},
{
"id": "mp-4446",
"created_at": "2022-09-04T14:42:55.375045Z",
"structure_string": "Sr72 Ga48 O144\n1.0\n16.304775 0.000000 0.000000\n0.000000 16.304775 0.000000\n0.000000 0.000000 16.304775\nO Ga Sr\n144 48 72\ndirect\n0.279725 0.123205 0.005300 O\n0.005300 0.279725 0.123205 O\n0.123205 0.005300 0.279725 O\n0.376795 0.994700 0.779725 O\n0.505300 0.220275 0.876795 O\n0.876795 0.505300 0.220275 O\n0.494700 0.720275 0.623205 O\n0.994700 0.779725 0.376795 O\n0.623205 0.494700 0.720275 O\n0.779725 0.376795 0.994700 O\n0.720275 0.623205 0.494700 O\n0.220275 0.876795 0.505300 O\n0.720275 0.876795 0.994700 O\n0.994700 0.720275 0.876795 O\n0.876795 0.994700 0.720275 O\n0.623205 0.005300 0.220275 O\n0.494700 0.779725 0.123205 O\n0.123205 0.494700 0.779725 O\n0.505300 0.279725 0.376795 O\n0.005300 0.220275 0.623205 O\n0.376795 0.505300 0.279725 O\n0.220275 0.623205 0.005300 O\n0.279725 0.376795 0.505300 O\n0.779725 0.123205 0.494700 O\n0.481891 0.130421 0.251605 O\n0.251605 0.481891 0.130421 O\n0.130421 0.251605 0.481891 O\n0.369579 0.748395 0.981891 O\n0.751605 0.018109 0.869579 O\n0.869579 0.751605 0.018109 O\n0.248395 0.518109 0.630421 O\n0.748395 0.981891 0.369579 O\n0.630421 0.248395 0.518109 O\n0.981891 0.369579 0.748395 O\n0.518109 0.630421 0.248395 O\n0.018109 0.869579 0.751605 O\n0.518109 0.869579 0.748395 O\n0.748395 0.518109 0.869579 O\n0.869579 0.748395 0.518109 O\n0.630421 0.251605 0.018109 O\n0.248395 0.981891 0.130421 O\n0.130421 0.248395 0.981891 O\n0.751605 0.481891 0.369579 O\n0.251605 0.018109 0.630421 O\n0.369579 0.751605 0.481891 O\n0.018109 0.630421 0.251605 O\n0.481891 0.369579 0.751605 O\n0.981891 0.130421 0.248395 O\n0.266078 0.280485 0.103126 O\n0.103126 0.266078 0.280485 O\n0.280485 0.103126 0.266078 O\n0.219515 0.896874 0.766078 O\n0.603126 0.233922 0.719515 O\n0.719515 0.603126 0.233922 O\n0.396874 0.733922 0.780485 O\n0.896874 0.766078 0.219515 O\n0.780485 0.396874 0.733922 O\n0.766078 0.219515 0.896874 O\n0.733922 0.780485 0.396874 O\n0.233922 0.719515 0.603126 O\n0.733922 0.719515 0.896874 O\n0.896874 0.733922 0.719515 O\n0.719515 0.896874 0.733922 O\n0.780485 0.103126 0.233922 O\n0.396874 0.766078 0.280485 O\n0.280485 0.396874 0.766078 O\n0.603126 0.266078 0.219515 O\n0.103126 0.233922 0.780485 O\n0.219515 0.603126 0.266078 O\n0.233922 0.780485 0.103126 O\n0.266078 0.219515 0.603126 O\n0.766078 0.280485 0.396874 O\n0.236836 0.402375 0.287695 O\n0.287695 0.236836 0.402375 O\n0.402375 0.287695 0.236836 O\n0.097625 0.712305 0.736836 O\n0.787695 0.263164 0.597625 O\n0.597625 0.787695 0.263164 O\n0.212305 0.763164 0.902375 O\n0.712305 0.736836 0.097625 O\n0.902375 0.212305 0.763164 O\n0.736836 0.097625 0.712305 O\n0.763164 0.902375 0.212305 O\n0.263164 0.597625 0.787695 O\n0.763164 0.597625 0.712305 O\n0.712305 0.763164 0.597625 O\n0.597625 0.712305 0.763164 O\n0.902375 0.287695 0.263164 O\n0.212305 0.736836 0.402375 O\n0.402375 0.212305 0.736836 O\n0.787695 0.236836 0.097625 O\n0.287695 0.263164 0.902375 O\n0.097625 0.787695 0.236836 O\n0.263164 0.902375 0.287695 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H\n0.675593 0.246074 0.037440 H\n0.824407 0.246074 0.537440 H\n0.324407 0.753926 0.962560 H\n0.339414 0.054415 0.912007 C\n0.839414 0.945585 0.587993 C\n0.660586 0.945585 0.087993 C\n0.160586 0.054415 0.412007 C\n0.209807 0.193931 0.056440 C\n0.709807 0.806069 0.443560 C\n0.790193 0.806069 0.943560 C\n0.290193 0.193931 0.556440 C\n0.415596 0.130129 0.100410 C\n0.915596 0.869871 0.399590 C\n0.584404 0.869871 0.899590 C\n0.084404 0.130129 0.600410 C\n0.350676 0.673627 0.309940 C\n0.850676 0.326373 0.190060 C\n0.649324 0.326373 0.690060 C\n0.149324 0.673627 0.809940 C\n0.413980 0.874041 0.403206 C\n0.913980 0.125959 0.096794 C\n0.586020 0.125959 0.596794 C\n0.086020 0.874041 0.903206 C\n0.209832 0.807594 0.448075 C\n0.709832 0.192406 0.051925 C\n0.790168 0.192406 0.551925 C\n0.290168 0.807594 0.948075 C\n0.407691 0.255384 0.012225 N\n0.907691 0.744616 0.487775 N\n0.592309 0.744616 0.987775 N\n0.092309 0.255384 0.512225 N\n0.407704 0.762930 0.505914 N\n0.907704 0.237070 0.994086 N\n0.592296 0.237070 0.494086 N\n0.092296 0.762930 0.005914 N\n0.559037 0.431555 0.147246 Cl\n0.059037 0.568445 0.352754 Cl\n0.440963 0.568445 0.852754 Cl\n0.940963 0.431555 0.647246 Cl\n0.349827 0.367399 0.228219 Cl\n0.849827 0.632601 0.271781 Cl\n0.650173 0.632601 0.771781 Cl\n0.150173 0.367399 0.728219 Cl\n0.314813 0.463595 0.080823 Cl\n0.814813 0.536405 0.419177 Cl\n0.685187 0.536405 0.919177 Cl\n0.185187 0.463595 0.580823 Cl\n0.514897 0.358258 0.926208 Cl\n0.014897 0.641742 0.573792 Cl\n0.485103 0.641742 0.073792 Cl\n0.985103 0.358258 0.426208 Cl\n0.321467 0.241042 0.840770 Cl\n0.821467 0.758958 0.659230 Cl\n0.678533 0.758958 0.159230 Cl\n0.178533 0.241042 0.340770 Cl\n0.525539 0.144393 0.845639 Cl\n0.025539 0.855607 0.654361 Cl\n0.474461 0.855607 0.154361 Cl\n0.974461 0.144393 0.345639 Cl\n0.337596 0.983613 0.630640 Cl\n0.837596 0.016387 0.869360 Cl\n0.662404 0.016387 0.369360 Cl\n0.162404 0.983613 0.130640 Cl\n0.557273 0.896535 0.675065 Cl\n0.057273 0.103465 0.824935 Cl\n0.442727 0.103465 0.324935 Cl\n0.942727 0.896535 0.175065 Cl\n0.317022 0.815337 0.704748 Cl\n0.817022 0.184663 0.795252 Cl\n0.682978 0.184663 0.295252 Cl\n0.182978 0.815337 0.204748 Cl\n0.531028 0.594698 0.392583 Cl\n0.031028 0.405302 0.107417 Cl\n0.468972 0.405302 0.607417 Cl\n0.968972 0.594698 0.892583 Cl\n0.321731 0.577962 0.471945 Cl\n0.821731 0.422038 0.028055 Cl\n0.678269 0.422038 0.528055 Cl\n0.178269 0.577962 0.971945 Cl\n0.509836 0.660941 0.595107 Cl\n0.009836 0.339059 0.904893 Cl\n0.490164 0.339059 0.404893 Cl\n0.990164 0.660941 0.095107 Cl\n",
"nsites": 176,
"nelements": 7,
"elements": [
"Al",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-H-N-P-Si",
"density": 1.4495213635520043,
"density_atomic": 0.0536628891122941,
"volume": 3279.7339634790296,
"volume_molar": 11.222170217854213,
"formula_full": "Al8 Si8 P8 H72 C24 N8 Cl48",
"formula_reduced": "AlSiPH9C3NCl6",
"formula_anonymous": "ABCDE3F6G9",
"energy": -871.0751025,
"energy_per_atom": -4.949290355113636,
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"energy_uncorrected": -838.7151025,
"band_gap": 3.5842,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:44.031000Z",
"spacegroup": 14
},
{
"id": "mp-995225",
"created_at": "2022-09-04T14:43:40.194364Z",
"structure_string": "Cs2 Ba2 Si2 H2 O8\n1.0\n8.342617 0.000000 0.000000\n0.000000 6.120714 0.000000\n0.000000 2.898490 5.394803\nCs Ba Si H O\n2 2 2 2 8\ndirect\n0.229893 0.364325 0.276720 Cs\n0.729893 0.635675 0.723280 Cs\n0.482880 0.016563 0.989584 Ba\n0.982880 0.983437 0.010416 Ba\n0.245708 0.692454 0.616483 Si\n0.745708 0.307546 0.383517 Si\n0.013088 0.517204 0.539188 H\n0.513088 0.482796 0.460812 H\n0.236734 0.846192 0.774055 O\n0.736734 0.153808 0.225945 O\n0.240605 0.873832 0.315221 O\n0.740605 0.126168 0.684779 O\n0.393795 0.490826 0.697187 O\n0.893795 0.509174 0.302813 O\n0.074297 0.508721 0.684538 O\n0.574297 0.491279 0.315462 O\n",
"nsites": 16,
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"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Ba-Cs-H-O-Si",
"density": 4.38018636927936,
"density_atomic": 0.05808179095054955,
"volume": 275.47359918054684,
"volume_molar": 10.36837993705671,
"formula_full": "Cs2 Ba2 Si2 H2 O8",
"formula_reduced": "CsBaSiHO4",
"formula_anonymous": "ABCDE4",
"energy": -105.43447542,
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"updated_at": "2021-11-28T01:36:16.911000Z",
"spacegroup": 4
},
{
"id": "mp-1518723",
"created_at": "2022-09-04T14:45:10.700107Z",
"structure_string": "Ca2 La1 Sb1 O6\n1.0\n0.000000 -4.284295 -4.284295\n4.284295 0.000000 -4.284295\n4.284295 -4.284295 0.000000\nCa La Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.731737 0.268263 0.268263 O\n0.268263 0.731737 0.731737 O\n0.731737 0.268263 0.731737 O\n0.268263 0.731737 0.268263 O\n0.731737 0.731737 0.268263 O\n0.268263 0.268263 0.731737 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Ca-La-O-Sb",
"density": 4.611916095062082,
"density_atomic": 0.06358166598672203,
"volume": 157.27804304606195,
"volume_molar": 9.471505136807242,
"formula_full": "Ca2 La1 Sb1 O6",
"formula_reduced": "Ca2LaSbO6",
"formula_anonymous": "ABC2D6",
"energy": -70.750303,
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"updated_at": "2021-11-28T01:36:54.469000Z",
"spacegroup": 225
}
]
}