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{
"id": "mp-757867",
"created_at": "2022-09-04T14:41:23.093512Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.950497 -8.574512 0.000000\n4.950497 8.574512 0.000000\n0.000000 0.000000 22.580129\nLi Ni P O\n24 24 24 96\ndirect\n0.041064 0.941936 0.413259 Li\n0.074201 0.581864 0.913332 Li\n0.063826 0.518382 0.254563 Li\n0.005039 0.466580 0.587816 Li\n0.461541 0.994961 0.921150 Li\n0.454556 0.936174 0.587897 Li\n0.058064 0.099128 0.079926 Li\n0.507663 0.925799 0.246665 Li\n0.099128 0.041064 0.246593 Li\n0.418136 0.492337 0.579998 Li\n0.481618 0.545444 0.921230 Li\n0.533420 0.538459 0.254483 Li\n0.466580 0.461541 0.754483 Li\n0.518382 0.454556 0.421230 Li\n0.581864 0.507663 0.079998 Li\n0.900872 0.958936 0.746593 Li\n0.492337 0.074201 0.746665 Li\n0.941936 0.900872 0.579926 Li\n0.545444 0.063826 0.087897 Li\n0.538459 0.005039 0.421150 Li\n0.994961 0.533420 0.087816 Li\n0.936174 0.481618 0.754563 Li\n0.925799 0.418136 0.413332 Li\n0.958936 0.058064 0.913259 Li\n0.145493 0.830750 0.678991 Ni\n0.192036 0.896456 0.013496 Ni\n0.180374 0.778155 0.378444 Ni\n0.103544 0.295581 0.680163 Ni\n0.345940 0.699881 0.816585 Ni\n0.300119 0.646059 0.483252 Ni\n0.353941 0.654060 0.149918 Ni\n0.169250 0.314743 0.345658 Ni\n0.221845 0.402219 0.045111 Ni\n0.597781 0.819626 0.711777 Ni\n0.295581 0.192036 0.846829 Ni\n0.314743 0.145493 0.512324 Ni\n0.685257 0.854507 0.012324 Ni\n0.704419 0.807964 0.346829 Ni\n0.402219 0.180374 0.211777 Ni\n0.778155 0.597781 0.545111 Ni\n0.830750 0.685257 0.845658 Ni\n0.646059 0.345940 0.649918 Ni\n0.699881 0.353941 0.983252 Ni\n0.654060 0.300119 0.316585 Ni\n0.896456 0.704419 0.180163 Ni\n0.819626 0.221845 0.878444 Ni\n0.807964 0.103544 0.513496 Ni\n0.854507 0.169250 0.178991 Ni\n0.171716 0.855117 0.813209 P\n0.125817 0.779930 0.512216 P\n0.232879 0.875791 0.146695 P\n0.124209 0.357088 0.813362 P\n0.322216 0.686755 0.007245 P\n0.144883 0.316598 0.479876 P\n0.313245 0.635461 0.673912 P\n0.364539 0.677784 0.340578 P\n0.220070 0.345887 0.178883 P\n0.654113 0.874183 0.845549 P\n0.357088 0.232879 0.980029 P\n0.316598 0.171716 0.646543 P\n0.683402 0.828284 0.146543 P\n0.642912 0.767121 0.480029 P\n0.345887 0.125817 0.345549 P\n0.779930 0.654113 0.678883 P\n0.635461 0.322216 0.840578 P\n0.686755 0.364539 0.173912 P\n0.855117 0.683402 0.979876 P\n0.677784 0.313245 0.507245 P\n0.875791 0.642912 0.313362 P\n0.767121 0.124209 0.646695 P\n0.874183 0.220070 0.012216 P\n0.828284 0.144883 0.313209 P\n0.012834 0.703956 0.801026 O\n0.135435 0.978985 0.837574 O\n0.006912 0.687723 0.561953 O\n0.122508 0.933058 0.499864 O\n0.205265 0.991822 0.184015 O\n0.073459 0.727861 0.134006 O\n0.081186 0.676754 0.455307 O\n0.262598 0.906050 0.753524 O\n0.310422 0.951244 0.086806 O\n0.162220 0.643235 0.672971 O\n0.199856 0.717438 0.977662 O\n0.276771 0.830594 0.858107 O\n0.219700 0.669761 0.310933 O\n0.290596 0.812896 0.529844 O\n0.048756 0.359178 0.753473 O\n0.344451 0.836699 0.180948 O\n0.163301 0.507752 0.847615 O\n0.008178 0.213443 0.850682 O\n0.093950 0.356547 0.420190 O\n0.021015 0.156450 0.504240 O\n0.254788 0.620234 0.070848 O\n0.066942 0.189450 0.166531 O\n0.169406 0.446176 0.524774 O\n0.187104 0.477699 0.196511 O\n0.365446 0.745212 0.404182 O\n0.282562 0.482419 0.644329 O\n0.379766 0.634554 0.737515 O\n0.330239 0.549938 0.977599 O\n0.450062 0.780300 0.644266 O\n0.481015 0.837780 0.006304 O\n0.356765 0.518985 0.339638 O\n0.156450 0.135435 0.670907 O\n0.213443 0.205265 0.017348 O\n0.272139 0.345598 0.800673 O\n0.323246 0.404432 0.121973 O\n0.517581 0.800144 0.310996 O\n0.189450 0.122508 0.333197 O\n0.296044 0.308878 0.467693 O\n0.312277 0.319189 0.228620 O\n0.522301 0.709404 0.863177 O\n0.595568 0.918814 0.788640 O\n0.553824 0.723229 0.191440 O\n0.359178 0.310422 0.920139 O\n0.680811 0.993088 0.895286 O\n0.492248 0.655549 0.514282 O\n0.356547 0.262598 0.586857 O\n0.654402 0.926541 0.467340 O\n0.691122 0.987166 0.134360 O\n0.308878 0.012834 0.634360 O\n0.345598 0.073459 0.967340 O\n0.643453 0.737402 0.086857 O\n0.507752 0.344451 0.014282 O\n0.319189 0.006912 0.395286 O\n0.640822 0.689578 0.420139 O\n0.446176 0.276771 0.691440 O\n0.404432 0.081186 0.288640 O\n0.477699 0.290596 0.363177 O\n0.687723 0.680811 0.728620 O\n0.703956 0.691122 0.967693 O\n0.810550 0.877492 0.833197 O\n0.482419 0.199856 0.810996 O\n0.676754 0.595568 0.621973 O\n0.727861 0.654402 0.300673 O\n0.786557 0.794735 0.517348 O\n0.843550 0.864565 0.170907 O\n0.643235 0.481015 0.839638 O\n0.518985 0.162220 0.506304 O\n0.549938 0.219700 0.144266 O\n0.669761 0.450062 0.477599 O\n0.620234 0.365446 0.237515 O\n0.717438 0.517581 0.144329 O\n0.634554 0.254788 0.904182 O\n0.812896 0.522301 0.696511 O\n0.830594 0.553824 0.024774 O\n0.933058 0.810550 0.666531 O\n0.745212 0.379766 0.570848 O\n0.978985 0.843550 0.004240 O\n0.906050 0.643453 0.920190 O\n0.991822 0.786557 0.350682 O\n0.836699 0.492248 0.347615 O\n0.655549 0.163301 0.680948 O\n0.951244 0.640822 0.253473 O\n0.709404 0.187104 0.029844 O\n0.780300 0.330239 0.810933 O\n0.723229 0.169406 0.358107 O\n0.800144 0.282562 0.477662 O\n0.837780 0.356765 0.172971 O\n0.689578 0.048756 0.586806 O\n0.737402 0.093950 0.253524 O\n0.918814 0.323246 0.955307 O\n0.926541 0.272139 0.634006 O\n0.794735 0.008178 0.684015 O\n0.877492 0.066942 0.999864 O\n0.993088 0.312277 0.061953 O\n0.864565 0.021015 0.337574 O\n0.987166 0.296044 0.301026 O\n",
"nsites": 168,
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"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.3389262994104048,
"density_atomic": 0.08763844299985236,
"volume": 1916.966963918825,
"volume_molar": 6.871574338683932,
"formula_full": "Li24 Ni24 P24 O96",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -1166.04376583,
"energy_per_atom": -6.9407367013690475,
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"updated_at": "2021-11-28T01:35:29.817000Z",
"spacegroup": 170
},
{
"id": "mp-780413",
"created_at": "2022-09-04T14:48:14.497678Z",
"structure_string": "Na12 Co4 B8 S2 O32\n1.0\n0.000000 6.916726 6.916726\n6.916726 0.000000 6.916726\n6.916726 6.916726 0.000000\nNa Co B S O\n12 4 8 2 32\ndirect\n0.218307 0.218307 0.781693 Na\n0.781693 0.218307 0.218307 Na\n0.218307 0.781693 0.218307 Na\n0.781693 0.218307 0.781693 Na\n0.468307 0.468307 0.031693 Na\n0.031693 0.468307 0.468307 Na\n0.218307 0.781693 0.781693 Na\n0.781693 0.781693 0.218307 Na\n0.468307 0.031693 0.468307 Na\n0.031693 0.468307 0.031693 Na\n0.031693 0.031693 0.468307 Na\n0.468307 0.031693 0.031693 Na\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.625000 0.625000 0.625000 Co\n0.415776 0.415776 0.415776 B\n0.752672 0.415776 0.415776 B\n0.415776 0.415776 0.752672 B\n0.415776 0.752672 0.415776 B\n0.834224 0.497328 0.834224 B\n0.834224 0.834224 0.497328 B\n0.497328 0.834224 0.834224 B\n0.834224 0.834224 0.834224 B\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 S\n0.187510 0.187510 0.187510 O\n0.187510 0.187510 0.437470 O\n0.437470 0.187510 0.187510 O\n0.187510 0.437470 0.187510 O\n0.445845 0.257947 0.534077 O\n0.534077 0.445845 0.257947 O\n0.762131 0.257947 0.445845 O\n0.257947 0.534077 0.445845 O\n0.534077 0.257947 0.762131 O\n0.257947 0.445845 0.762131 O\n0.762131 0.534077 0.257947 O\n0.762131 0.445845 0.534077 O\n0.445845 0.762131 0.257947 O\n0.445845 0.534077 0.762131 O\n0.257947 0.762131 0.534077 O\n0.715923 0.487869 0.804155 O\n0.534077 0.762131 0.445845 O\n0.992053 0.487869 0.715923 O\n0.804155 0.715923 0.487869 O\n0.804155 0.487869 0.992053 O\n0.487869 0.804155 0.715923 O\n0.487869 0.715923 0.992053 O\n0.992053 0.804155 0.487869 O\n0.715923 0.992053 0.487869 O\n0.992053 0.715923 0.804155 O\n0.487869 0.992053 0.804155 O\n0.715923 0.804155 0.992053 O\n0.804155 0.992053 0.715923 O\n0.062490 0.812530 0.062490 O\n0.062490 0.062490 0.812530 O\n0.812530 0.062490 0.062490 O\n0.062490 0.062490 0.062490 O\n",
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"density": 2.946203366020532,
"density_atomic": 0.08763877176785093,
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"formula_full": "Na12 Co4 B8 S2 O32",
"formula_reduced": "Na6Co2B4SO16",
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"energy": -389.18005079,
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"updated_at": "2021-11-28T01:38:33.688000Z",
"spacegroup": 203
},
{
"id": "mp-1236276",
"created_at": "2022-09-04T14:46:59.754419Z",
"structure_string": "Li1 Co5 Sb1 O8\n1.0\n5.508697 0.118522 3.057609\n1.944152 5.122720 3.057648\n0.000022 0.000057 6.115168\nLi Co Sb O\n1 5 1 8\ndirect\n0.144077 0.039288 0.658367 Li\n0.113611 0.139895 0.123257 Co\n0.492949 0.506835 0.506895 Co\n0.492950 0.506837 0.993315 Co\n0.564471 0.046916 0.444291 Co\n0.868427 0.809823 0.910858 Co\n0.994046 0.518158 0.493893 Sb\n0.244797 0.258021 0.280914 O\n0.224007 0.730694 0.272645 O\n0.244788 0.258034 0.716278 O\n0.728122 0.306121 0.232879 O\n0.250940 0.693481 0.777785 O\n0.778326 0.280015 0.720830 O\n0.736542 0.749814 0.288148 O\n0.736529 0.749819 0.725479 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Co-Li-O-Sb",
"density": 5.349231140024564,
"density_atomic": 0.08763882713064858,
"volume": 171.15701443195468,
"volume_molar": 6.871544219803884,
"formula_full": "Li1 Co5 Sb1 O8",
"formula_reduced": "LiCo5SbO8",
"formula_anonymous": "ABC5D8",
"energy": -102.04991165,
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"spacegroup": 8
},
{
"id": "mp-1226211",
"created_at": "2022-09-04T14:42:46.302857Z",
"structure_string": "Cr1 Fe1\n1.0\n1.461548 -1.940539 0.000000\n1.461548 1.940539 0.000000\n0.000000 0.000000 4.022967\nCr Fe\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Fe\n",
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"elements": [
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],
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"density": 7.847322162324531,
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"formula_full": "Cr1 Fe1",
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"updated_at": "2021-11-28T01:35:51.484000Z",
"spacegroup": 65
},
{
"id": "mp-24197",
"created_at": "2022-09-04T14:39:29.104022Z",
"structure_string": "Rb4 Cu2 H24 S4 O28\n1.0\n12.506974 0.000000 0.000000\n0.000000 6.276317 0.000000\n0.000000 2.359334 9.011894\nRb Cu H S O\n4 2 24 4 28\ndirect\n0.350489 0.652943 0.119125 Rb\n0.850489 0.347057 0.380875 Rb\n0.649511 0.347057 0.880875 Rb\n0.149511 0.652943 0.619125 Rb\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.640443 0.692130 0.532670 H\n0.140443 0.307870 0.967330 H\n0.359557 0.307870 0.467330 H\n0.859557 0.692130 0.032670 H\n0.562282 0.676325 0.399694 H\n0.062282 0.323675 0.100306 H\n0.396086 0.078251 0.205144 H\n0.896086 0.921749 0.294856 H\n0.603914 0.921749 0.794856 H\n0.103914 0.078251 0.705144 H\n0.376563 0.917992 0.730822 H\n0.876563 0.082008 0.769178 H\n0.623437 0.082008 0.269178 H\n0.123437 0.917992 0.230822 H\n0.409312 0.684460 0.698200 H\n0.693037 0.991823 0.672401 H\n0.909312 0.315540 0.801800 H\n0.590688 0.315540 0.301800 H\n0.090688 0.684460 0.198200 H\n0.806963 0.991823 0.172401 H\n0.306963 0.008177 0.327599 H\n0.937718 0.676325 0.899694 H\n0.437718 0.323675 0.600306 H\n0.193037 0.008177 0.827599 H\n0.859358 0.727357 0.611631 S\n0.359358 0.272643 0.888369 S\n0.140642 0.272643 0.388369 S\n0.640642 0.727357 0.111631 S\n0.610698 0.159121 0.348917 O\n0.889302 0.159121 0.848917 O\n0.119414 0.973085 0.801820 O\n0.619414 0.026915 0.698180 O\n0.880586 0.026915 0.198180 O\n0.380586 0.973085 0.301820 O\n0.110698 0.840879 0.151083 O\n0.329972 0.053893 0.862119 O\n0.829972 0.946107 0.637881 O\n0.670028 0.946107 0.137881 O\n0.935513 0.714149 0.997919 O\n0.435513 0.285851 0.502081 O\n0.064487 0.285851 0.002081 O\n0.564487 0.714149 0.497919 O\n0.170028 0.053893 0.362119 O\n0.425026 0.400952 0.759757 O\n0.925026 0.599048 0.740243 O\n0.074974 0.400952 0.259757 O\n0.423770 0.242474 0.025845 O\n0.923770 0.757526 0.474155 O\n0.576230 0.757526 0.974155 O\n0.076230 0.242474 0.525845 O\n0.574974 0.599048 0.240243 O\n0.760292 0.598997 0.601249 O\n0.739708 0.598997 0.101249 O\n0.239708 0.401003 0.398751 O\n0.389302 0.840879 0.651083 O\n0.260292 0.401003 0.898751 O\n",
"nsites": 62,
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"elements": [
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"Cu",
"H",
"S",
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],
"chemical_system": "Cu-H-O-Rb-S",
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"density_atomic": 0.0876432547200562,
"volume": 707.4132538554844,
"volume_molar": 6.871197080979581,
"formula_full": "Rb4 Cu2 H24 S4 O28",
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"energy": -345.33771789,
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"spacegroup": 14
},
{
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