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{
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{
"id": "mp-1192566",
"created_at": "2022-09-04T14:39:06.945951Z",
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"formula_full": "V2 Pb4 Se4 Cl2 O16",
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{
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"structure_string": "K4 Ni4 P4 H8 O20\n1.0\n5.610276 -0.000217 -0.000020\n-0.000324 8.361014 0.000434\n-0.000033 0.000523 9.541447\nK Ni P H O\n4 4 4 8 20\ndirect\n0.499981 0.457652 0.315361 K\n0.499982 0.457653 0.815387 K\n0.999981 0.542793 0.065364 K\n0.999982 0.542769 0.565369 K\n0.499657 0.017289 0.752270 Ni\n0.000039 0.982837 0.502526 Ni\n0.500049 0.017378 0.252215 Ni\n0.000293 0.982763 0.002603 Ni\n0.500031 0.791282 0.039029 P\n0.500031 0.791274 0.539008 P\n0.000033 0.208520 0.289059 P\n0.999951 0.208456 0.789129 P\n0.640338 0.191062 0.042727 H\n0.640346 0.191062 0.542769 H\n0.359669 0.191074 0.042747 H\n0.359638 0.191079 0.542765 H\n0.859610 0.809174 0.292896 H\n0.859585 0.809172 0.792908 H\n0.140376 0.809183 0.292891 H\n0.140371 0.809136 0.792888 H\n0.499985 0.821733 0.379752 O\n0.499993 0.821744 0.879743 O\n0.000020 0.178259 0.129784 O\n0.000020 0.178309 0.629810 O\n0.500010 0.611221 0.068144 O\n0.499981 0.611195 0.568129 O\n0.000012 0.388634 0.318085 O\n0.000006 0.388438 0.818460 O\n0.500009 0.207787 0.103865 O\n0.499983 0.207792 0.603876 O\n0.000002 0.792289 0.353934 O\n0.000030 0.792274 0.853935 O\n0.721391 0.875827 0.111935 O\n0.721490 0.875745 0.611858 O\n0.278501 0.875745 0.111871 O\n0.278481 0.875743 0.611860 O\n0.778421 0.123957 0.361883 O\n0.778303 0.123823 0.861830 O\n0.221663 0.123960 0.361873 O\n0.221753 0.123917 0.861856 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "K4 Ni4 P4 H8 O20",
"formula_reduced": "KNiPH2O5",
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"energy": -255.81141282,
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"spacegroup": 31
},
{
"id": "mp-1094658",
"created_at": "2022-09-04T14:39:06.956016Z",
"structure_string": "Mg4 Ga2\n1.0\n1.539896 -7.982185 0.000000\n1.539896 7.982185 0.000000\n0.000000 0.000000 4.976444\nMg Ga\n4 2\ndirect\n0.444488 0.555512 0.250000 Mg\n0.776847 0.223153 0.250000 Mg\n0.223153 0.776847 0.750000 Mg\n0.555512 0.444488 0.750000 Mg\n0.111483 0.888517 0.250000 Ga\n0.888517 0.111483 0.750000 Ga\n",
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"formula_full": "Mg4 Ga2",
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"spacegroup": 63
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{
"id": "mp-999298",
"created_at": "2022-09-04T14:39:06.969811Z",
"structure_string": "Pd3 Au1\n1.0\n4.005391 0.000000 0.000000\n0.000000 4.005391 0.000000\n0.000000 0.000000 4.005391\nPd Au\n3 1\ndirect\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Au\n",
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"volume": 64.25911691125002,
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"formula_full": "Pd3 Au1",
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"energy": -19.02832657,
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"updated_at": "2021-11-28T01:34:26.360000Z",
"spacegroup": 221
},
{
"id": "mp-1210754",
"created_at": "2022-09-04T14:39:06.852813Z",
"structure_string": "Lu10 Ni4 Sb2\n1.0\n-3.700511 3.700511 6.709311\n3.700511 -3.700511 6.709311\n3.700511 3.700511 -6.709311\nLu Ni Sb\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.795291 0.295291 0.817578 Lu\n0.204709 0.704709 0.182422 Lu\n0.477713 0.977713 0.182422 Lu\n0.295291 0.477713 0.500000 Lu\n0.022287 0.204709 0.500000 Lu\n0.522287 0.022287 0.817578 Lu\n0.704709 0.522287 0.500000 Lu\n0.977713 0.795291 0.500000 Lu\n0.128352 0.628352 0.756705 Ni\n0.871648 0.371648 0.243295 Ni\n0.628352 0.871648 0.500000 Ni\n0.371648 0.128352 0.500000 Ni\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Lu-Ni-Sb",
"density": 10.066902788478078,
"density_atomic": 0.04353701694616695,
"volume": 367.5033597222296,
"volume_molar": 13.832231012626133,
"formula_full": "Lu10 Ni4 Sb2",
"formula_reduced": "Lu5Ni2Sb",
"formula_anonymous": "AB2C5",
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"spacegroup": 140
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{
"id": "mp-1032803",
"created_at": "2022-09-04T14:39:06.863172Z",
"structure_string": "Mg6 Mn1 Zn1 O8\n1.0\n8.600243 0.000000 0.000000\n0.000000 4.310000 0.000000\n0.000000 0.000000 4.310000\nMg Mn Zn O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252236 0.000000 0.500000 Mg\n0.747764 0.000000 0.500000 Mg\n0.252236 0.500000 0.000000 Mg\n0.747764 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Zn\n0.254599 0.000000 0.000000 O\n0.745401 0.000000 0.000000 O\n0.249581 0.500000 0.500000 O\n0.750419 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"density": 4.097036901498088,
"density_atomic": 0.10015086852505177,
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"formula_full": "Mg6 Mn1 Zn1 O8",
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{
"id": "mp-1218104",
"created_at": "2022-09-04T14:39:06.895950Z",
"structure_string": "Sr1 Pr3 Fe4 O12\n1.0\n7.856169 0.000000 0.000000\n0.000000 5.550273 0.000000\n0.000000 0.017326 5.611391\nSr Pr Fe O\n1 3 4 12\ndirect\n0.500000 0.494122 0.531212 Sr\n0.500000 0.013247 0.043116 Pr\n0.000000 0.507837 0.455287 Pr\n0.000000 0.992199 0.958967 Pr\n0.251320 0.499923 0.997234 Fe\n0.748928 0.001217 0.500785 Fe\n0.748680 0.499923 0.997234 Fe\n0.251072 0.001217 0.500785 Fe\n0.285632 0.204733 0.794482 O\n0.717856 0.279278 0.280767 O\n0.794784 0.783137 0.216125 O\n0.202928 0.715603 0.714256 O\n0.205216 0.783137 0.216125 O\n0.797072 0.715603 0.714256 O\n0.714368 0.204733 0.794482 O\n0.282144 0.279278 0.280767 O\n0.500000 0.581863 0.991815 O\n0.500000 0.941358 0.479514 O\n0.000000 0.423921 0.014815 O\n0.000000 0.077668 0.517977 O\n",
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{
"id": "mp-1187522",
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"structure_string": "Yb1 Sm1 Cd2\n1.0\n0.000000 3.804402 3.804402\n3.804402 0.000000 3.804402\n3.804402 3.804402 0.000000\nYb Sm Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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{
"id": "mp-1200667",
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"structure_string": "Co4 H36 C12 N28 O8\n1.0\n14.451310 0.000000 0.000000\n0.000000 6.489837 0.000000\n0.000000 0.759323 10.566064\nCo H C N O\n4 36 12 28 8\ndirect\n0.750321 0.474680 0.749247 Co\n0.250321 0.025320 0.250753 Co\n0.249679 0.525320 0.250753 Co\n0.749679 0.974680 0.749247 Co\n0.984551 0.347998 0.764598 H\n0.484551 0.152002 0.235402 H\n0.015449 0.652002 0.235402 H\n0.515449 0.847998 0.764598 H\n0.008982 0.099995 0.796490 H\n0.508982 0.400005 0.203510 H\n0.991018 0.900005 0.203510 H\n0.491018 0.599995 0.796490 H\n0.007809 0.726973 0.746178 H\n0.507809 0.773027 0.253822 H\n0.992191 0.273027 0.253822 H\n0.492191 0.226973 0.746178 H\n0.142316 0.447729 0.806722 H\n0.642316 0.052271 0.193278 H\n0.857684 0.552271 0.193278 H\n0.357684 0.947729 0.806722 H\n0.093293 0.297740 0.939915 H\n0.593293 0.202260 0.060085 H\n0.906707 0.702260 0.060085 H\n0.406707 0.797740 0.939915 H\n0.171961 0.180237 0.836162 H\n0.671961 0.319763 0.163838 H\n0.828039 0.819763 0.163838 H\n0.328039 0.680237 0.836162 H\n0.114571 0.095740 0.620678 H\n0.614571 0.404260 0.379322 H\n0.885429 0.904260 0.379322 H\n0.385429 0.595740 0.620678 H\n0.001550 0.186627 0.573040 H\n0.501550 0.313373 0.426960 H\n0.998450 0.813373 0.426960 H\n0.498450 0.686627 0.573040 H\n0.094196 0.367478 0.589078 H\n0.594196 0.132522 0.410922 H\n0.905804 0.632522 0.410922 H\n0.405804 0.867478 0.589078 H\n0.931261 0.724852 0.750079 C\n0.431261 0.775148 0.249921 C\n0.068739 0.275148 0.249921 C\n0.568739 0.224852 0.750079 C\n0.117116 0.295356 0.842053 C\n0.617116 0.204644 0.157947 C\n0.882884 0.704644 0.157947 C\n0.382884 0.795356 0.842053 C\n0.064036 0.220540 0.626113 C\n0.564036 0.279460 0.373887 C\n0.935964 0.779460 0.373887 C\n0.435964 0.720540 0.626113 C\n0.769967 0.242956 0.618912 N\n0.269967 0.257044 0.381088 N\n0.230033 0.757044 0.381088 N\n0.730033 0.742956 0.618912 N\n0.802427 0.257706 0.514151 N\n0.302427 0.242294 0.485849 N\n0.197573 0.742294 0.485849 N\n0.697573 0.757706 0.514151 N\n0.833342 0.271884 0.411687 N\n0.333342 0.228116 0.588313 N\n0.166658 0.728116 0.588313 N\n0.666658 0.771884 0.411687 N\n0.775640 0.207503 0.878249 N\n0.275640 0.292497 0.121751 N\n0.224360 0.792497 0.121751 N\n0.724360 0.707503 0.878249 N\n0.836568 0.196722 0.956432 N\n0.336568 0.303278 0.043568 N\n0.163432 0.803278 0.043568 N\n0.663432 0.696722 0.956432 N\n0.894914 0.186582 0.032772 N\n0.394914 0.313418 0.967228 N\n0.105086 0.813418 0.967228 N\n0.605086 0.686582 0.032772 N\n0.037966 0.238097 0.761286 N\n0.537966 0.261903 0.238714 N\n0.962034 0.761903 0.238714 N\n0.462034 0.738097 0.761286 N\n0.894027 0.546496 0.750896 O\n0.394027 0.953504 0.249104 O\n0.105973 0.453504 0.249104 O\n0.605973 0.046496 0.750896 O\n0.892337 0.898948 0.752938 O\n0.392337 0.601052 0.247062 O\n0.107663 0.101052 0.247062 O\n0.607663 0.398948 0.752938 O\n",
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"formula_full": "Co4 H36 C12 N28 O8",
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{
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{
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{
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"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
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}