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{
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"results": [
{
"id": "mp-1209857",
"created_at": "2022-09-04T14:46:11.403263Z",
"structure_string": "Rb4 Ni2 S4 O28\n1.0\n-6.101871 0.000000 1.514980\n-0.174620 0.000000 -8.713952\n0.000000 -12.889759 0.000000\nRb Ni S O\n4 2 4 28\ndirect\n0.839739 0.638018 0.155762 Rb\n0.160261 0.361982 0.844238 Rb\n0.160261 0.861982 0.655762 Rb\n0.839739 0.138018 0.344238 Rb\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.751295 0.601379 0.860093 S\n0.248705 0.398621 0.139906 S\n0.248705 0.898621 0.360094 S\n0.751295 0.101379 0.639907 S\n0.542918 0.624530 0.819933 O\n0.457082 0.375470 0.180067 O\n0.457082 0.875470 0.319933 O\n0.542918 0.124530 0.680067 O\n0.723617 0.956828 0.575969 O\n0.276383 0.043172 0.424031 O\n0.276383 0.543172 0.075969 O\n0.723617 0.456828 0.924031 O\n0.335317 0.878113 0.900433 O\n0.664683 0.121887 0.099567 O\n0.664683 0.621887 0.400433 O\n0.335317 0.378113 0.599567 O\n0.860935 0.734840 0.930861 O\n0.139065 0.265160 0.069139 O\n0.139065 0.765160 0.430861 O\n0.860935 0.234840 0.569139 O\n0.409438 0.618955 0.600043 O\n0.590562 0.381045 0.399957 O\n0.590562 0.881045 0.100043 O\n0.409438 0.118955 0.899957 O\n0.770500 0.989135 0.954959 O\n0.229500 0.010865 0.045041 O\n0.229500 0.510865 0.454959 O\n0.770500 0.489135 0.545041 O\n0.910453 0.602088 0.774504 O\n0.089547 0.397912 0.225496 O\n0.089547 0.897912 0.274504 O\n0.910453 0.102088 0.725496 O\n",
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"S",
"O"
],
"chemical_system": "Ni-O-Rb-S",
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"density_atomic": 0.055170282659131556,
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"formula_full": "Rb4 Ni2 S4 O28",
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"spacegroup": 14
},
{
"id": "mp-1198824",
"created_at": "2022-09-04T14:46:11.415850Z",
"structure_string": "Er10 Mn13 C18\n1.0\n-5.008303 5.008303 5.008303\n5.008303 -5.008303 5.008303\n5.008303 5.008303 -5.008303\nEr Mn C\n10 13 18\ndirect\n0.500000 0.750000 0.250000 Er\n0.750000 0.500000 0.250000 Er\n0.250000 0.750000 0.500000 Er\n0.250000 0.500000 0.750000 Er\n0.500000 0.250000 0.750000 Er\n0.750000 0.250000 0.500000 Er\n0.409697 0.000000 0.000000 Er\n0.000000 0.409697 0.000000 Er\n0.000000 0.000000 0.409697 Er\n0.590303 0.590303 0.590303 Er\n0.000000 0.000000 0.000000 Mn\n0.665906 0.819091 0.000000 Mn\n0.846815 0.180909 0.180909 Mn\n0.665906 0.000000 0.819091 Mn\n0.819091 0.665906 0.000000 Mn\n0.000000 0.665906 0.819091 Mn\n0.180909 0.846815 0.180909 Mn\n0.180909 0.180909 0.846815 Mn\n0.000000 0.819091 0.665906 Mn\n0.819091 0.000000 0.665906 Mn\n0.334094 0.334094 0.153185 Mn\n0.153185 0.334094 0.334094 Mn\n0.334094 0.153185 0.334094 Mn\n0.703194 0.220277 0.000000 C\n0.482917 0.779723 0.779723 C\n0.703194 0.000000 0.220277 C\n0.220277 0.703194 0.000000 C\n0.000000 0.703194 0.220277 C\n0.779723 0.482917 0.779723 C\n0.779723 0.779723 0.482917 C\n0.000000 0.220277 0.703194 C\n0.220277 0.000000 0.703194 C\n0.296806 0.296806 0.517083 C\n0.517083 0.296806 0.296806 C\n0.296806 0.517083 0.296806 C\n0.569124 0.569124 0.000000 C\n0.000000 0.430876 0.430876 C\n0.569124 0.000000 0.569124 C\n0.000000 0.569124 0.569124 C\n0.430876 0.000000 0.430876 C\n0.430876 0.430876 0.000000 C\n",
"nsites": 41,
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"elements": [
"Er",
"Mn",
"C"
],
"chemical_system": "C-Er-Mn",
"density": 8.60176712695727,
"density_atomic": 0.08159284538978129,
"volume": 502.4950386781689,
"volume_molar": 7.380721595418482,
"formula_full": "Er10 Mn13 C18",
"formula_reduced": "Er10Mn13C18",
"formula_anonymous": "A10B13C18",
"energy": -344.59219973,
"energy_per_atom": -8.404687798292683,
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"updated_at": "2021-11-28T01:37:22.596000Z",
"spacegroup": 217
},
{
"id": "mp-1176212",
"created_at": "2022-09-04T14:46:11.391160Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.983315 0.000000 0.000000\n-1.302109 4.937849 0.000000\n-1.105718 -0.858684 19.637132\nLi Mn Co O\n9 2 5 16\ndirect\n0.329058 0.573521 0.063959 Li\n0.936632 0.686994 0.187183 Li\n0.562176 0.812093 0.313958 Li\n0.189786 0.936049 0.438843 Li\n0.812875 0.065672 0.563332 Li\n0.442823 0.183444 0.688691 Li\n0.059661 0.301978 0.812814 Li\n0.656435 0.427385 0.930361 Li\n0.393761 0.891739 0.873559 Li\n0.001035 0.001837 0.994987 Mn\n0.249651 0.252680 0.250714 Mn\n0.613116 0.115808 0.125147 Co\n0.877814 0.377297 0.377816 Co\n0.502466 0.501600 0.501493 Co\n0.130379 0.622061 0.626509 Co\n0.757402 0.753416 0.754268 Co\n0.624644 0.244903 0.030641 O\n0.254787 0.384924 0.157100 O\n0.940036 0.520245 0.285118 O\n0.517808 0.637023 0.410944 O\n0.183036 0.761063 0.534463 O\n0.768789 0.882178 0.661479 O\n0.422855 0.005127 0.777387 O\n0.037162 0.158791 0.912469 O\n0.975767 0.861748 0.090514 O\n0.555020 0.979975 0.215662 O\n0.231589 0.112521 0.342321 O\n0.816553 0.238981 0.467882 O\n0.484811 0.360830 0.590525 O\n0.069376 0.488249 0.715529 O\n0.716851 0.600123 0.832300 O\n0.385843 0.759744 0.972037 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.150240828953959,
"density_atomic": 0.11062034334770035,
"volume": 289.27771358852175,
"volume_molar": 5.443972218628258,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.20517589,
"energy_per_atom": -6.5064117465625,
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"updated_at": "2021-11-28T01:37:23.492000Z",
"spacegroup": 1
},
{
"id": "mp-675976",
"created_at": "2022-09-04T14:46:11.393358Z",
"structure_string": "K2 P2 O6\n1.0\n5.137589 0.000000 0.000000\n0.642293 6.006066 0.000000\n0.910068 2.738109 5.750851\nK P O\n2 2 6\ndirect\n0.289736 0.333776 0.941796 K\n0.710264 0.666224 0.058204 K\n0.052717 0.156809 0.572268 P\n0.947283 0.843191 0.427732 P\n0.152931 0.375433 0.355719 O\n0.696522 0.973283 0.280477 O\n0.224693 0.814563 0.939178 O\n0.775307 0.185437 0.060822 O\n0.303478 0.026717 0.719523 O\n0.847069 0.624567 0.644281 O\n",
"nsites": 10,
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"elements": [
"K",
"P",
"O"
],
"chemical_system": "K-O-P",
"density": 2.209724067552987,
"density_atomic": 0.05635317968618781,
"volume": 177.45227608604674,
"volume_molar": 10.686425847725552,
"formula_full": "K2 P2 O6",
"formula_reduced": "KPO3",
"formula_anonymous": "ABC3",
"energy": -54.70951085,
"energy_per_atom": -5.470951085,
"energy_above_hull": null,
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"band_gap": 0.7652000000000001,
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"total_magnetization": 3.17e-05,
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"updated_at": "2021-11-28T01:37:22.026000Z",
"spacegroup": 2
},
{
"id": "mp-1207840",
"created_at": "2022-09-04T14:46:11.397670Z",
"structure_string": "Y16 Si8 N4 O32\n1.0\n10.480621 0.000000 0.000000\n0.000000 7.707057 0.000000\n0.000000 3.638151 10.238371\nY Si N O\n16 8 4 32\ndirect\n0.878448 0.659130 0.422393 Y\n0.121552 0.340870 0.577607 Y\n0.378448 0.340870 0.077607 Y\n0.621552 0.659130 0.922393 Y\n0.380915 0.831352 0.066813 Y\n0.619085 0.168648 0.933187 Y\n0.880915 0.168648 0.433187 Y\n0.119085 0.831352 0.566813 Y\n0.603889 0.982448 0.280547 Y\n0.396111 0.017552 0.719453 Y\n0.103889 0.017552 0.219453 Y\n0.896111 0.982448 0.780547 Y\n0.582515 0.476318 0.312450 Y\n0.417485 0.523682 0.687550 Y\n0.082515 0.523682 0.187550 Y\n0.917485 0.476318 0.812450 Y\n0.817171 0.850671 0.120805 Si\n0.182829 0.149329 0.879195 Si\n0.317171 0.149329 0.379195 Si\n0.682829 0.850671 0.620805 Si\n0.812561 0.265446 0.131737 Si\n0.187439 0.734554 0.868263 Si\n0.312561 0.734554 0.368263 Si\n0.687439 0.265446 0.631737 Si\n0.266931 0.936733 0.387010 N\n0.733069 0.063267 0.612990 N\n0.766931 0.063267 0.112990 N\n0.233069 0.936733 0.887010 N\n0.966222 0.800248 0.172840 O\n0.033778 0.199752 0.827160 O\n0.466222 0.199752 0.327160 O\n0.533778 0.800248 0.672840 O\n0.976638 0.930454 0.396553 O\n0.023362 0.069546 0.603447 O\n0.476638 0.069546 0.103447 O\n0.523362 0.930454 0.896553 O\n0.461686 0.732933 0.319287 O\n0.538314 0.267067 0.680713 O\n0.961686 0.267067 0.180713 O\n0.038314 0.732933 0.819287 O\n0.500177 0.570200 0.109891 O\n0.499823 0.429800 0.890109 O\n0.000177 0.429800 0.390109 O\n0.999823 0.570200 0.609891 O\n0.725611 0.273727 0.259633 O\n0.274389 0.726273 0.740367 O\n0.225611 0.726273 0.240367 O\n0.774389 0.273727 0.759633 O\n0.711589 0.833073 0.476780 O\n0.288411 0.166927 0.523220 O\n0.211589 0.166927 0.023220 O\n0.788411 0.833073 0.976780 O\n0.726260 0.422549 0.491351 O\n0.273740 0.577451 0.508649 O\n0.226260 0.577451 0.008649 O\n0.773740 0.422549 0.991351 O\n0.728074 0.715314 0.243123 O\n0.271926 0.284686 0.756877 O\n0.228074 0.284686 0.256877 O\n0.771926 0.715314 0.743123 O\n",
"nsites": 60,
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"elements": [
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"N",
"O"
],
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"density": 4.447876177906003,
"density_atomic": 0.07255123346523983,
"volume": 827.0017907930776,
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"formula_full": "Y16 Si8 N4 O32",
"formula_reduced": "Y4Si2NO8",
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"energy": -540.86132062,
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"spacegroup": 14
},
{
"id": "mp-1219371",
"created_at": "2022-09-04T14:46:11.463925Z",
"structure_string": "Sm3 Mg21 Sb16\n1.0\n2.328630 -4.033305 0.000000\n2.328630 4.033305 0.000000\n0.000000 0.000000 58.303801\nSm Mg Sb\n3 21 16\ndirect\n0.000000 0.000000 0.250037 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.749963 Sm\n0.000000 0.000000 0.124990 Mg\n0.000000 0.000000 0.875010 Mg\n0.000000 0.000000 0.624491 Mg\n0.000000 0.000000 0.375509 Mg\n0.333333 0.666667 0.202225 Mg\n0.333333 0.666667 0.952247 Mg\n0.333333 0.666667 0.702184 Mg\n0.333333 0.666667 0.452681 Mg\n0.666667 0.333333 0.047753 Mg\n0.666667 0.333333 0.797775 Mg\n0.666667 0.333333 0.547319 Mg\n0.666667 0.333333 0.297816 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.168050 Mg\n0.666667 0.333333 0.918053 Mg\n0.666667 0.333333 0.668061 Mg\n0.666667 0.333333 0.419060 Mg\n0.333333 0.666667 0.081947 Mg\n0.333333 0.666667 0.831950 Mg\n0.333333 0.666667 0.580940 Mg\n0.333333 0.666667 0.331939 Mg\n0.666667 0.333333 0.219020 Sb\n0.666667 0.333333 0.969028 Sb\n0.666667 0.333333 0.719223 Sb\n0.666667 0.333333 0.470023 Sb\n0.333333 0.666667 0.030972 Sb\n0.333333 0.666667 0.780980 Sb\n0.333333 0.666667 0.529977 Sb\n0.333333 0.666667 0.280777 Sb\n0.333333 0.666667 0.152425 Sb\n0.333333 0.666667 0.902433 Sb\n0.333333 0.666667 0.652909 Sb\n0.333333 0.666667 0.401731 Sb\n0.666667 0.333333 0.097567 Sb\n0.666667 0.333333 0.847575 Sb\n0.666667 0.333333 0.598269 Sb\n0.666667 0.333333 0.347091 Sb\n",
"nsites": 40,
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"elements": [
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"Mg",
"Sb"
],
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"density": 4.41164628999733,
"density_atomic": 0.03652343148511504,
"volume": 1095.1873461370085,
"volume_molar": 16.48843089251977,
"formula_full": "Sm3 Mg21 Sb16",
"formula_reduced": "Sm3Mg21Sb16",
"formula_anonymous": "A3B16C21",
"energy": -135.56573932,
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"updated_at": "2021-11-28T01:37:22.565000Z",
"spacegroup": 164
},
{
"id": "mp-1301502",
"created_at": "2022-09-04T14:46:11.465633Z",
"structure_string": "Li4 Mn6 Nb2 O16\n1.0\n0.000515 -3.395934 4.802397\n6.072645 0.034047 0.024654\n0.047492 7.349476 5.196556\nLi Mn Nb O\n4 6 2 16\ndirect\n0.994737 0.253911 0.133419 Li\n0.505309 0.753882 0.633427 Li\n0.005269 0.746108 0.866592 Li\n0.494686 0.246142 0.366578 Li\n0.500015 0.999934 0.000033 Mn\n0.751845 0.748633 0.248248 Mn\n0.247983 0.251423 0.751695 Mn\n0.000068 0.499877 0.500026 Mn\n0.251920 0.751360 0.251668 Mn\n0.748184 0.248679 0.748325 Mn\n0.000001 0.000007 0.499992 Nb\n0.500032 0.499989 0.000008 Nb\n0.003150 0.536836 0.272554 O\n0.496888 0.036818 0.772574 O\n0.996845 0.463208 0.727448 O\n0.503089 0.963212 0.227405 O\n0.241785 0.777150 0.499525 O\n0.716721 0.241450 0.004428 O\n0.783280 0.741517 0.504410 O\n0.258159 0.277217 0.999508 O\n0.999449 0.970265 0.267008 O\n0.500516 0.470227 0.767034 O\n0.000538 0.029747 0.733000 O\n0.499495 0.529772 0.232983 O\n0.216719 0.258464 0.495591 O\n0.741810 0.722787 0.000483 O\n0.758241 0.222870 0.500476 O\n0.283267 0.758515 0.995563 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 321.48782318576593,
"volume_molar": 6.91444615660955,
"formula_full": "Li4 Mn6 Nb2 O16",
"formula_reduced": "Li2Mn3NbO8",
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"energy": -227.35283212,
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"updated_at": "2021-11-28T01:37:22.685000Z",
"spacegroup": 14
},
{
"id": "mp-1180047",
"created_at": "2022-09-04T14:46:11.474123Z",
"structure_string": "Ni1 O1\n1.0\n1.462420 -2.532985 0.000000\n1.462420 2.532985 0.000000\n0.000000 0.000000 3.442262\nNi O\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 O\n",
"nsites": 2,
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"elements": [
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"formula_full": "Ni1 O1",
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},
{
"id": "mp-11022",
"created_at": "2022-09-04T14:46:11.494913Z",
"structure_string": "Sc2 Ag2 O4\n1.0\n1.620611 -2.806980 0.000000\n1.620611 2.806980 0.000000\n0.000000 0.000000 12.522619\nSc Ag O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.250000 Ag\n0.333333 0.666667 0.417979 O\n0.666667 0.333333 0.917979 O\n0.333333 0.666667 0.082021 O\n0.666667 0.333333 0.582021 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-O-Sc",
"density": 5.387554022372472,
"density_atomic": 0.07021771994598457,
"volume": 113.93135530680932,
"volume_molar": 8.576383232939733,
"formula_full": "Sc2 Ag2 O4",
"formula_reduced": "ScAgO2",
"formula_anonymous": "ABC2",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -56.38785487,
"band_gap": 2.1264000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.124000Z",
"spacegroup": 194
},
{
"id": "mp-865099",
"created_at": "2022-09-04T14:46:11.505225Z",
"structure_string": "Na1 La1 Hg2\n1.0\n0.000000 3.797717 3.797717\n3.797717 0.000000 3.797717\n3.797717 3.797717 0.000000\nNa La Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"La",
"Hg"
],
"chemical_system": "Hg-La-Na",
"density": 8.535279276290549,
"density_atomic": 0.03651423444669399,
"volume": 109.5463196918308,
"volume_molar": 16.49258392310412,
"formula_full": "Na1 La1 Hg2",
"formula_reduced": "NaLaHg2",
"formula_anonymous": "ABC2",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -8.49167763,
"band_gap": 0.0,
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"total_magnetization": 0.0008807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.326000Z",
"spacegroup": 225
},
{
"id": "mp-625671",
"created_at": "2022-09-04T14:46:27.926751Z",
"structure_string": "Mn1 H2 O2\n1.0\n-3.370109 0.000000 0.000000\n1.682788 2.925452 0.000000\n-0.179454 -0.662222 -4.957896\nMn H O\n1 2 2\ndirect\n0.051576 0.005859 0.976900 Mn\n0.430230 0.581334 0.568995 H\n0.844949 0.449318 0.384032 H\n0.375270 0.620003 0.760791 O\n0.736614 0.406008 0.198888 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.0218577567216323,
"density_atomic": 0.10229058622973251,
"volume": 48.88035335696086,
"volume_molar": 5.887287366283137,
"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
"energy": -33.56072959,
"energy_per_atom": -6.712145918,
"energy_above_hull": null,
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"energy_uncorrected": -30.51872959,
"band_gap": 1.3187,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000104,
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"updated_at": "2021-11-28T01:37:36.960000Z",
"spacegroup": 1
},
{
"id": "mp-1192087",
"created_at": "2022-09-04T14:46:11.403829Z",
"structure_string": "Sb8 I2 O12\n1.0\n2.084027 9.575357 0.000000\n-2.084027 9.575357 0.000000\n0.000000 3.651292 10.647639\nSb I O\n8 2 12\ndirect\n0.266347 0.266347 0.832420 Sb\n0.733653 0.733653 0.167580 Sb\n0.494993 0.494993 0.731108 Sb\n0.505007 0.505007 0.268892 Sb\n0.079916 0.079916 0.020142 Sb\n0.920084 0.920084 0.979858 Sb\n0.308929 0.308929 0.334365 Sb\n0.691071 0.691071 0.665635 Sb\n0.110621 0.110621 0.477424 I\n0.889379 0.889379 0.522576 I\n0.266440 0.266440 0.190598 O\n0.733560 0.733560 0.809402 O\n0.031512 0.031512 0.209553 O\n0.968488 0.968488 0.790447 O\n0.429896 0.429896 0.919186 O\n0.570104 0.570104 0.080814 O\n0.204456 0.204456 0.710708 O\n0.795544 0.795544 0.289292 O\n0.186825 0.186825 0.001862 O\n0.813175 0.813175 0.998138 O\n0.413411 0.413411 0.219089 O\n0.586589 0.586589 0.780911 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"I",
"O"
],
"chemical_system": "I-O-Sb",
"density": 5.548296242960493,
"density_atomic": 0.051770344002476334,
"volume": 424.95371479369874,
"volume_molar": 11.6324140316934,
"formula_full": "Sb8 I2 O12",
"formula_reduced": "Sb4IO6",
"formula_anonymous": "AB4C6",
"energy": -129.93943377,
"energy_per_atom": -5.906337898636363,
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"updated_at": "2021-11-28T01:37:24.564000Z",
"spacegroup": 12
}
]
}