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{
"id": "mp-1209467",
"created_at": "2022-09-04T14:48:11.021276Z",
"structure_string": "Rb4 Al4 Br16\n1.0\n7.669601 0.000000 0.000000\n0.000000 10.045059 0.000000\n0.000000 0.000000 12.233802\nRb Al Br\n4 4 16\ndirect\n0.250000 0.659918 0.184661 Rb\n0.750000 0.340082 0.815339 Rb\n0.750000 0.159918 0.315339 Rb\n0.250000 0.840082 0.684661 Rb\n0.250000 0.188812 0.062506 Al\n0.750000 0.811188 0.937494 Al\n0.750000 0.688812 0.437494 Al\n0.250000 0.311188 0.562506 Al\n0.250000 0.401231 0.388253 Br\n0.750000 0.598769 0.611747 Br\n0.750000 0.901231 0.111747 Br\n0.250000 0.098769 0.888253 Br\n0.250000 0.033361 0.203075 Br\n0.750000 0.966639 0.796925 Br\n0.750000 0.533361 0.296925 Br\n0.250000 0.466639 0.703075 Br\n0.004249 0.325097 0.082880 Br\n0.995751 0.674903 0.917120 Br\n0.995751 0.825097 0.417120 Br\n0.504249 0.674903 0.917120 Br\n0.004249 0.174903 0.582880 Br\n0.495751 0.325097 0.082880 Br\n0.495751 0.174903 0.582880 Br\n0.504249 0.825097 0.417120 Br\n",
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{
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"updated_at": "2021-11-28T01:38:25.340000Z",
"spacegroup": 8
},
{
"id": "mp-1213001",
"created_at": "2022-09-04T14:48:11.025101Z",
"structure_string": "Eu2 Cr2 Te2 O12\n1.0\n-2.740564 -4.746795 0.000000\n-2.740564 4.746795 0.000000\n0.000000 0.000000 -8.599780\nEu Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.946627 0.300788 0.878563 O\n0.053373 0.699212 0.121437 O\n0.354160 0.053373 0.878563 O\n0.354160 0.300788 0.621437 O\n0.645840 0.946627 0.121437 O\n0.645840 0.699212 0.378563 O\n0.699212 0.645840 0.878563 O\n0.699212 0.053373 0.621437 O\n0.300788 0.354160 0.121437 O\n0.300788 0.946627 0.378563 O\n0.946627 0.645840 0.621437 O\n0.053373 0.354160 0.378563 O\n",
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"elements": [
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"volume": 223.74727855491935,
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"formula_full": "Eu2 Cr2 Te2 O12",
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{
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"created_at": "2022-09-04T14:48:11.030413Z",
"structure_string": "Li6 V6 P8 O32\n1.0\n8.563697 0.000000 0.000000\n-1.914718 8.908407 0.000000\n-3.878917 -3.132136 7.689808\nLi V P O\n6 6 8 32\ndirect\n0.797626 0.535105 0.990207 Li\n0.809293 0.162659 0.050778 Li\n0.590460 0.306852 0.120654 Li\n0.409540 0.693148 0.879346 Li\n0.190707 0.837341 0.949222 Li\n0.202374 0.464895 0.009793 Li\n0.001855 0.803523 0.502332 V\n0.356973 0.813024 0.381655 V\n0.288775 0.262122 0.222480 V\n0.711225 0.737878 0.777520 V\n0.643027 0.186976 0.618345 V\n0.998145 0.196477 0.497668 V\n0.563168 0.630403 0.330878 P\n0.018108 0.924549 0.193813 P\n0.554828 0.028314 0.228164 P\n0.047964 0.470551 0.304285 P\n0.952036 0.529449 0.695715 P\n0.445172 0.971686 0.771836 P\n0.981892 0.075451 0.806187 P\n0.436832 0.369597 0.669122 P\n0.833474 0.790892 0.047754 O\n0.455705 0.874422 0.071141 O\n0.847063 0.417212 0.159477 O\n0.395027 0.665564 0.209306 O\n0.735025 0.710239 0.323068 O\n0.176601 0.863268 0.197171 O\n0.511384 0.445090 0.261773 O\n0.757664 0.111948 0.278211 O\n0.159594 0.419798 0.214902 O\n0.447788 0.144658 0.195695 O\n0.573308 0.707402 0.510152 O\n0.031094 0.961141 0.376375 O\n0.132613 0.663254 0.390008 O\n0.929010 0.610070 0.563838 O\n0.048775 0.088889 0.169870 O\n0.436160 0.997269 0.601674 O\n0.563840 0.002731 0.398326 O\n0.951225 0.911111 0.830130 O\n0.070990 0.389930 0.436162 O\n0.867387 0.336746 0.609992 O\n0.968906 0.038859 0.623625 O\n0.426692 0.292598 0.489848 O\n0.552212 0.855342 0.804305 O\n0.840406 0.580202 0.785098 O\n0.242336 0.888052 0.721789 O\n0.488616 0.554910 0.738227 O\n0.823399 0.136732 0.802829 O\n0.264975 0.289761 0.676932 O\n0.604973 0.334436 0.790694 O\n0.152937 0.582788 0.840523 O\n0.544295 0.125578 0.928859 O\n0.166526 0.209108 0.952246 O\n",
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"elements": [
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"density_atomic": 0.08863933802044581,
"volume": 586.6469804637477,
"volume_molar": 6.79398210150319,
"formula_full": "Li6 V6 P8 O32",
"formula_reduced": "Li3V3(PO4)4",
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{
"id": "mp-1202387",
"created_at": "2022-09-04T14:48:11.036278Z",
"structure_string": "Co4 P4 N20 O24\n1.0\n-6.736154 0.000000 1.536130\n0.000000 -11.075764 0.000000\n5.954946 0.000000 10.058455\nCo P N O\n4 4 20 24\ndirect\n0.669640 0.654000 0.844106 Co\n0.830360 0.154000 0.655894 Co\n0.330360 0.346000 0.155894 Co\n0.169640 0.846000 0.344106 Co\n0.226122 0.524493 0.757415 P\n0.273878 0.024493 0.742585 P\n0.773878 0.475507 0.242585 P\n0.726122 0.975507 0.257415 P\n0.453187 0.694024 0.909846 N\n0.046813 0.194024 0.590154 N\n0.546813 0.305976 0.090154 N\n0.953187 0.805976 0.409846 N\n0.864486 0.789932 0.910754 N\n0.635514 0.289932 0.589246 N\n0.135514 0.210068 0.089246 N\n0.364486 0.710068 0.410754 N\n0.793321 0.525672 0.900462 N\n0.706679 0.025672 0.599538 N\n0.206679 0.474328 0.099538 N\n0.293321 0.974328 0.400462 N\n0.523465 0.638971 0.697887 N\n0.976535 0.138971 0.802113 N\n0.476535 0.361029 0.302113 N\n0.023465 0.861029 0.197887 N\n0.995013 0.853813 0.941094 N\n0.504987 0.353813 0.558906 N\n0.004987 0.146187 0.058906 N\n0.495013 0.646187 0.441094 N\n0.376017 0.431549 0.818026 O\n0.123983 0.931549 0.681974 O\n0.623983 0.568451 0.181974 O\n0.876017 0.068451 0.318026 O\n0.837004 0.423802 0.900042 O\n0.662996 0.923802 0.599958 O\n0.162996 0.576198 0.099958 O\n0.337004 0.076198 0.400042 O\n0.010732 0.509156 0.686874 O\n0.489268 0.009156 0.813126 O\n0.989268 0.490844 0.313126 O\n0.510732 0.990844 0.186874 O\n0.242080 0.645563 0.843285 O\n0.257920 0.145563 0.656715 O\n0.757920 0.354437 0.156715 O\n0.742080 0.854437 0.343285 O\n0.346320 0.598092 0.651815 O\n0.153680 0.098092 0.848185 O\n0.653680 0.401908 0.348185 O\n0.846320 0.901908 0.151815 O\n0.954326 0.755049 0.498417 O\n0.545674 0.255049 0.001583 O\n0.045674 0.244951 0.501583 O\n0.454326 0.744951 0.998417 O\n",
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"formula_full": "Co4 P4 N20 O24",
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{
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"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.698190 -2.941351 0.000000\n1.698190 2.941351 0.000000\n0.000000 0.000000 45.676141\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666667 0.703691 Te\n0.666667 0.333333 0.423689 Te\n0.666667 0.333333 0.505761 Te\n0.333333 0.666667 0.621638 Te\n0.333333 0.666667 0.093844 Mo\n0.333333 0.666667 0.464685 Mo\n0.666667 0.333333 0.662686 Mo\n0.666667 0.333333 0.281676 W\n0.666667 0.333333 0.057781 Se\n0.666667 0.333333 0.129992 Se\n0.333333 0.666667 0.314614 S\n0.333333 0.666667 0.248690 S\n",
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{
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{
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{
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{
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"structure_string": "Mn6 O5 F7\n1.0\n4.785599 0.000000 0.000000\n0.390280 5.697260 0.000000\n0.341429 0.511695 7.846571\nMn O F\n6 5 7\ndirect\n0.510577 0.484934 0.998666 Mn\n0.522927 0.850756 0.676655 Mn\n0.488886 0.175028 0.331187 Mn\n0.994648 0.326578 0.670405 Mn\n0.024926 0.655961 0.327502 Mn\n0.962816 0.005874 0.995892 Mn\n0.807892 0.043102 0.773660 O\n0.691050 0.199901 0.105343 O\n0.697656 0.542500 0.771229 O\n0.304912 0.127464 0.563910 O\n0.317137 0.460220 0.225575 O\n0.811649 0.372619 0.434127 F\n0.798797 0.697676 0.103149 F\n0.700596 0.872249 0.420192 F\n0.286728 0.794270 0.912914 F\n0.200326 0.628665 0.573335 F\n0.179046 0.966072 0.216274 F\n0.199432 0.296131 0.899987 F\n",
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},
{
"id": "mp-1228694",
"created_at": "2022-09-04T14:48:11.120186Z",
"structure_string": "Ba6 Nd3 Ti1 Cu6 Mo2 O24\n1.0\n2.810798 8.428275 0.000000\n-2.810798 8.428275 0.000000\n0.000000 5.619028 12.147177\nBa Nd Ti Cu Mo O\n6 3 1 6 2 24\ndirect\n0.900563 0.900563 0.803563 Ba\n0.230453 0.230453 0.803429 Ba\n0.565608 0.565608 0.803129 Ba\n0.099437 0.099437 0.196437 Ba\n0.434392 0.434392 0.196871 Ba\n0.769547 0.769547 0.196571 Ba\n0.000000 0.000000 0.500000 Nd\n0.333146 0.333146 0.499811 Nd\n0.666854 0.666854 0.500189 Nd\n0.000000 0.000000 0.000000 Ti\n0.120847 0.120847 0.637246 Cu\n0.455295 0.455295 0.633351 Cu\n0.789107 0.789107 0.633505 Cu\n0.210893 0.210893 0.366495 Cu\n0.544705 0.544705 0.366649 Cu\n0.879153 0.879153 0.362754 Cu\n0.664173 0.664173 0.999992 Mo\n0.335827 0.335827 0.000008 Mo\n0.789947 0.292235 0.626329 O\n0.125191 0.624533 0.625280 O\n0.458840 0.957300 0.626274 O\n0.292235 0.789947 0.626329 O\n0.624533 0.125191 0.625280 O\n0.957300 0.458840 0.626274 O\n0.874809 0.375467 0.374720 O\n0.210053 0.707765 0.373671 O\n0.541160 0.042700 0.373726 O\n0.375467 0.874809 0.374720 O\n0.707765 0.210053 0.373671 O\n0.042700 0.541160 0.373726 O\n0.000000 0.500000 0.000000 O\n0.339871 0.830203 0.999997 O\n0.660129 0.169797 0.000003 O\n0.500000 0.000000 0.000000 O\n0.830203 0.339871 0.999997 O\n0.169797 0.660129 0.000003 O\n0.052267 0.052267 0.843160 O\n0.382953 0.382953 0.841983 O\n0.722405 0.722405 0.841949 O\n0.277595 0.277595 0.158051 O\n0.617047 0.617047 0.158017 O\n0.947733 0.947733 0.156840 O\n",
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"elements": [
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"chemical_system": "Ba-Cu-Mo-Nd-O-Ti",
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"volume_molar": 8.252305567316014,
"formula_full": "Ba6 Nd3 Ti1 Cu6 Mo2 O24",
"formula_reduced": "Ba6Nd3TiCu6(MoO12)2",
"formula_anonymous": "AB2C3D6E6F24",
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"spacegroup": 12
},
{
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"structure_string": "Sc2 In1 Ga1\n1.0\n-5.503802 6.016233 8.530094\n5.503802 -6.016233 8.530094\n5.503802 6.016233 -8.530094\nSc In Ga\n2 1 1\ndirect\n0.000000 0.237986 0.237986 Sc\n0.000000 0.762014 0.762014 Sc\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n",
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"elements": [
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],
"chemical_system": "Ga-In-Sc",
"density": 0.40338109794710414,
"density_atomic": 0.0035404521872951017,
"volume": 1129.7991862039498,
"volume_molar": 170.09524324634089,
"formula_full": "Sc2 In1 Ga1",
"formula_reduced": "Sc2InGa",
"formula_anonymous": "ABC2",
"energy": -10.42711184,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:40.351000Z",
"spacegroup": 71
}
]
}