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{
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{
"id": "mp-1099334",
"created_at": "2022-09-04T14:39:12.338866Z",
"structure_string": "Ce1 Mg6 Sb1\n1.0\n3.392996 -5.759753 0.000000\n3.392996 5.759753 0.000000\n0.000000 0.000000 5.076922\nCe Mg Sb\n1 6 1\ndirect\n0.327785 0.672215 0.500000 Ce\n0.819202 0.663828 0.500000 Mg\n0.336172 0.180798 0.500000 Mg\n0.838470 0.161530 0.500000 Mg\n0.694144 0.845089 0.000000 Mg\n0.154911 0.305856 0.000000 Mg\n0.668129 0.331871 0.000000 Mg\n0.161187 0.838813 0.000000 Sb\n",
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{
"id": "mp-650023",
"created_at": "2022-09-04T14:39:32.894498Z",
"structure_string": "K4 Pd2 C8 S8 N8\n1.0\n13.222705 0.000000 0.000000\n0.000000 4.364295 0.000000\n0.000000 1.590371 11.091728\nK Pd C S N\n4 2 8 8 8\ndirect\n0.354674 0.309290 0.030042 K\n0.145326 0.309290 0.530042 K\n0.854674 0.690710 0.469958 K\n0.645326 0.690710 0.969958 K\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.845565 0.211939 0.204681 C\n0.924634 0.029009 0.727453 C\n0.575366 0.029009 0.227453 C\n0.654435 0.211939 0.704681 C\n0.345565 0.788061 0.295319 C\n0.075366 0.970991 0.272547 C\n0.154435 0.788061 0.795319 C\n0.424634 0.970991 0.772547 C\n0.335207 0.874436 0.433982 S\n0.591816 0.774435 0.350049 S\n0.908184 0.774435 0.850049 S\n0.408184 0.225565 0.649951 S\n0.835207 0.125564 0.066018 S\n0.091816 0.225565 0.149951 S\n0.164793 0.874436 0.933982 S\n0.664793 0.125564 0.566018 S\n0.564669 0.199209 0.135966 N\n0.651767 0.273906 0.803724 N\n0.348233 0.726094 0.196276 N\n0.935331 0.199209 0.635966 N\n0.151767 0.726094 0.696276 N\n0.848233 0.273906 0.303724 N\n0.064669 0.800791 0.364034 N\n0.435331 0.800791 0.864034 N\n",
"nsites": 30,
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"C",
"S",
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],
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"density": 2.163343558483713,
"density_atomic": 0.0468692103175316,
"volume": 640.0790582293722,
"volume_molar": 12.848820620618385,
"formula_full": "K4 Pd2 C8 S8 N8",
"formula_reduced": "K2PdC4(SN)4",
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"energy": -199.25425539,
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"updated_at": "2021-11-28T01:34:33.824000Z",
"spacegroup": 14
},
{
"id": "mp-1238387",
"created_at": "2022-09-04T14:39:07.824398Z",
"structure_string": "Cd6 P12 H24 O48\n1.0\n6.997280 -7.634851 0.000000\n6.997280 7.634851 0.000000\n-1.333236 0.000000 10.270120\nCd P H O\n6 12 24 48\ndirect\n0.660988 0.279845 0.867038 Cd\n0.867038 0.660988 0.279845 Cd\n0.279845 0.867038 0.660988 Cd\n0.339012 0.720155 0.132962 Cd\n0.132962 0.339012 0.720155 Cd\n0.720155 0.132962 0.339012 Cd\n0.392405 0.021320 0.284052 P\n0.284052 0.392405 0.021320 P\n0.021320 0.284052 0.392405 P\n0.607595 0.978680 0.715948 P\n0.715948 0.607595 0.978680 P\n0.978680 0.715948 0.607595 P\n0.217814 0.109377 0.479779 P\n0.479779 0.217814 0.109377 P\n0.109377 0.479779 0.217814 P\n0.782186 0.890623 0.520221 P\n0.520221 0.782186 0.890623 P\n0.890623 0.520221 0.782186 P\n0.757438 0.326050 0.567486 H\n0.567486 0.757438 0.326050 H\n0.326050 0.567486 0.757438 H\n0.242562 0.673950 0.432514 H\n0.432514 0.242562 0.673950 H\n0.673950 0.432514 0.242562 H\n0.535117 0.609080 0.300136 H\n0.300136 0.535117 0.609080 H\n0.609080 0.300136 0.535117 H\n0.464883 0.390920 0.699864 H\n0.699864 0.464883 0.390920 H\n0.390920 0.699864 0.464883 H\n0.293729 0.068703 0.875809 H\n0.875809 0.293729 0.068703 H\n0.068703 0.875809 0.293729 H\n0.706271 0.931297 0.124191 H\n0.124191 0.706271 0.931297 H\n0.931297 0.124191 0.706271 H\n0.853673 0.953954 0.175754 H\n0.175754 0.853673 0.953954 H\n0.953954 0.175754 0.853673 H\n0.146327 0.046046 0.824246 H\n0.824246 0.146327 0.046046 H\n0.046046 0.824246 0.146327 H\n0.903472 0.251026 0.296180 O\n0.296180 0.903472 0.251026 O\n0.251026 0.296180 0.903472 O\n0.096528 0.748974 0.703820 O\n0.703820 0.096528 0.748974 O\n0.748974 0.703820 0.096528 O\n0.997494 0.670703 0.469298 O\n0.469298 0.997494 0.670703 O\n0.670703 0.469298 0.997494 O\n0.002506 0.329297 0.530702 O\n0.530702 0.002506 0.329297 O\n0.329297 0.530702 0.002506 O\n0.205036 0.597990 0.255475 O\n0.255475 0.205036 0.597990 O\n0.597990 0.255475 0.205036 O\n0.794964 0.402010 0.744525 O\n0.744525 0.794964 0.402010 O\n0.402010 0.744525 0.794964 O\n0.969623 0.498461 0.177962 O\n0.177962 0.969623 0.498461 O\n0.498461 0.177962 0.969623 O\n0.030377 0.501539 0.822038 O\n0.822038 0.030377 0.501539 O\n0.501539 0.822038 0.030377 O\n0.390842 0.338255 0.121411 O\n0.121411 0.390842 0.338255 O\n0.338255 0.121411 0.390842 O\n0.609158 0.661745 0.878589 O\n0.878589 0.609158 0.661745 O\n0.661745 0.878589 0.609158 O\n0.385652 0.102826 0.157587 O\n0.157587 0.385652 0.102826 O\n0.102826 0.157587 0.385652 O\n0.614348 0.897174 0.842413 O\n0.842413 0.614348 0.897174 O\n0.897174 0.842413 0.614348 O\n0.492296 0.690424 0.309401 O\n0.309401 0.492296 0.690424 O\n0.690424 0.309401 0.492296 O\n0.507704 0.309576 0.690599 O\n0.690599 0.507704 0.309576 O\n0.309576 0.690599 0.507704 O\n0.000531 0.151869 0.777162 O\n0.777162 0.000531 0.151869 O\n0.151869 0.777162 0.000531 O\n0.999469 0.848131 0.222838 O\n0.222838 0.999469 0.848131 O\n0.848131 0.222838 0.999469 O\n",
"nsites": 90,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Cd-H-O-P",
"density": 2.781846746361043,
"density_atomic": 0.0820176227007066,
"volume": 1097.3251483821005,
"volume_molar": 7.342496114494328,
"formula_full": "Cd6 P12 H24 O48",
"formula_reduced": "CdP2(HO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -566.89196692,
"energy_per_atom": -6.298799632444444,
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"updated_at": "2021-11-28T01:34:33.816000Z",
"spacegroup": 148
},
{
"id": "mp-1211821",
"created_at": "2022-09-04T14:39:31.638061Z",
"structure_string": "K24 Mo6 O30\n1.0\n6.358176 0.000000 0.000000\n-1.103898 10.281841 0.000000\n-0.764013 -1.372099 17.060461\nK Mo O\n24 6 30\ndirect\n0.009375 0.511092 0.179245 K\n0.990625 0.488908 0.820755 K\n0.541537 0.202552 0.504417 K\n0.458463 0.797448 0.495583 K\n0.075553 0.691955 0.003993 K\n0.924447 0.308045 0.996007 K\n0.076247 0.851022 0.218569 K\n0.923753 0.148978 0.781431 K\n0.553536 0.001205 0.320055 K\n0.446464 0.998795 0.679945 K\n0.230593 0.037935 0.057923 K\n0.769407 0.962065 0.942077 K\n0.433163 0.410454 0.094524 K\n0.566837 0.589546 0.905476 K\n0.721518 0.385852 0.346255 K\n0.278482 0.614148 0.653745 K\n0.245798 0.454698 0.428535 K\n0.754202 0.545302 0.571465 K\n0.733093 0.095723 0.147236 K\n0.266907 0.904277 0.852764 K\n0.057977 0.079941 0.416280 K\n0.942023 0.920059 0.583720 K\n0.449532 0.662647 0.289562 K\n0.550468 0.337353 0.710438 K\n0.063384 0.274056 0.592058 Mo\n0.936616 0.725944 0.407942 Mo\n0.599984 0.756708 0.096588 Mo\n0.400016 0.243292 0.903412 Mo\n0.217874 0.233858 0.249199 Mo\n0.782126 0.766142 0.750801 Mo\n0.070509 0.683410 0.499207 O\n0.929491 0.316590 0.500793 O\n0.140099 0.134575 0.924106 O\n0.859901 0.865425 0.075894 O\n0.360696 0.217886 0.350891 O\n0.639304 0.782114 0.649109 O\n0.214969 0.127792 0.582272 O\n0.785031 0.872208 0.417728 O\n0.085629 0.260526 0.146281 O\n0.914371 0.739474 0.853719 O\n0.343725 0.094616 0.205601 O\n0.656275 0.905384 0.794399 O\n0.340328 0.658921 0.124159 O\n0.659672 0.341079 0.875841 O\n0.373195 0.160682 0.802381 O\n0.626805 0.839318 0.197619 O\n0.458246 0.820017 0.011526 O\n0.541754 0.179983 0.988474 O\n0.183679 0.838763 0.380617 O\n0.816321 0.161237 0.619383 O\n0.324510 0.383272 0.573136 O\n0.675490 0.616728 0.426864 O\n0.727093 0.604061 0.073142 O\n0.272907 0.395939 0.926858 O\n0.952088 0.193459 0.287903 O\n0.047912 0.806541 0.712097 O\n0.037773 0.380667 0.683452 O\n0.962227 0.619333 0.316548 O\n0.351898 0.404699 0.252611 O\n0.648102 0.595301 0.747389 O\n",
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"volume": 1115.3063921761013,
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"formula_full": "K24 Mo6 O30",
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{
"id": "mp-1186258",
"created_at": "2022-09-04T14:39:40.837201Z",
"structure_string": "Nd2 Zn1 Ru1\n1.0\n0.000000 3.598636 3.598636\n3.598636 0.000000 3.598636\n3.598636 3.598636 0.000000\nNd Zn Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ru\n",
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"formula_full": "Nd2 Zn1 Ru1",
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{
"id": "mp-1030470",
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"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699898 -2.944309 0.000000\n1.699898 2.944309 0.000000\n0.000000 0.000000 38.665546\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666667 0.706226 Te\n0.666667 0.333333 0.045503 Te\n0.666667 0.333333 0.142371 Te\n0.333333 0.666667 0.608843 Te\n0.333333 0.666667 0.093901 Mo\n0.333333 0.666667 0.469657 Mo\n0.666667 0.333333 0.281786 Mo\n0.666667 0.333333 0.657578 W\n0.666667 0.333333 0.427014 Se\n0.666667 0.333333 0.512282 Se\n0.333333 0.666667 0.320654 S\n0.333333 0.666667 0.242933 S\n",
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"formula_full": "Te4 Mo3 W1 Se2 S2",
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{
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"structure_string": "Nb2 N2\n1.0\n1.475839 -2.556229 0.000000\n1.475839 2.556229 0.000000\n0.000000 0.000000 5.898189\nNb N\n2 2\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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{
"id": "mp-1174757",
"created_at": "2022-09-04T14:39:43.478045Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.023380 0.000000 0.000000\n-0.152261 5.040536 0.000000\n-0.431279 -0.032920 16.672260\nLi Mn Co O\n8 2 4 14\ndirect\n0.928406 0.357124 0.857040 Li\n0.354118 0.216283 0.713518 Li\n0.780190 0.074757 0.570944 Li\n0.214024 0.928907 0.428164 Li\n0.648474 0.783795 0.285900 Li\n0.074572 0.640346 0.143907 Li\n0.501230 0.498447 0.000474 Li\n0.714564 0.428570 0.427815 Li\n0.994144 0.999468 0.002323 Mn\n0.860014 0.712036 0.712094 Mn\n0.428456 0.857114 0.856940 Co\n0.274614 0.568206 0.563977 Co\n0.150012 0.288412 0.291148 Co\n0.572746 0.147349 0.145096 Co\n0.426460 0.159809 0.927879 O\n0.908915 0.015826 0.784615 O\n0.296991 0.861502 0.638982 O\n0.725156 0.738109 0.504911 O\n0.172688 0.576433 0.347925 O\n0.587783 0.438675 0.215623 O\n0.002460 0.305029 0.073764 O\n0.428348 0.553030 0.786863 O\n0.845145 0.411119 0.640937 O\n0.257045 0.280471 0.507435 O\n0.706308 0.117275 0.351275 O\n0.138553 0.000259 0.215705 O\n0.560912 0.843333 0.075574 O\n0.947672 0.698319 0.929175 O\n",
"nsites": 28,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
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