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{
"id": "mp-1521580",
"created_at": "2022-09-04T14:39:13.388682Z",
"structure_string": "Ba1 Ca1 Nb4 O12\n1.0\n4.027957 -4.024057 0.000000\n4.027957 4.024057 0.000000\n0.000000 0.000000 8.044547\nBa Ca Nb O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ca\n0.000000 0.500000 0.253119 Nb\n0.000000 0.500000 0.746881 Nb\n0.500000 -0.000000 0.253119 Nb\n0.500000 -0.000000 0.746881 Nb\n0.254751 0.254751 0.255099 O\n0.254751 0.254751 0.744901 O\n0.745249 0.745249 0.255099 O\n0.745249 0.745249 0.744901 O\n0.761085 0.238915 0.743473 O\n0.761085 0.238915 0.256527 O\n0.238915 0.761085 0.256527 O\n0.238915 0.761085 0.743473 O\n0.000000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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{
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"formula_full": "K6 Na2 Fe4 O16",
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{
"id": "mp-1026771",
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"structure_string": "Li1 Hf1 Mg14\n1.0\n6.384784 -0.008886 0.000000\n-3.200088 5.542714 0.000000\n0.000000 0.000000 10.184889\nLi Hf Mg\n1 1 14\ndirect\n0.171695 0.335847 0.125000 Li\n0.167720 0.833860 0.125000 Hf\n0.166469 0.333234 0.625000 Mg\n0.166572 0.833286 0.625000 Mg\n0.662363 0.336274 0.125000 Mg\n0.666952 0.333391 0.625000 Mg\n0.662363 0.826088 0.125000 Mg\n0.666952 0.833560 0.625000 Mg\n0.330674 0.163445 0.372344 Mg\n0.330674 0.163445 0.877656 Mg\n0.330674 0.667230 0.372344 Mg\n0.330674 0.667230 0.877656 Mg\n0.835014 0.167507 0.371878 Mg\n0.835014 0.167507 0.878122 Mg\n0.838095 0.669048 0.373714 Mg\n0.838095 0.669048 0.876286 Mg\n",
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{
"id": "mp-26630",
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"structure_string": "Ti2 P4 O14\n1.0\n8.132225 0.000000 0.000000\n0.000000 4.916800 0.000000\n0.000000 1.914162 6.769430\nTi P O\n2 4 14\ndirect\n0.549006 0.790095 0.727772 Ti\n0.049006 0.209905 0.272228 Ti\n0.867906 0.610419 0.509983 P\n0.284710 0.754369 0.106675 P\n0.784710 0.245631 0.893325 P\n0.367906 0.389581 0.490017 P\n0.725565 0.987452 0.832813 O\n0.388983 0.838891 0.919338 O\n0.993051 0.850342 0.460538 O\n0.693322 0.720455 0.522748 O\n0.378490 0.578704 0.629691 O\n0.641937 0.444081 0.905857 O\n0.913078 0.418954 0.728878 O\n0.413078 0.581046 0.271122 O\n0.141937 0.555919 0.094143 O\n0.878490 0.421296 0.370309 O\n0.193322 0.279545 0.477252 O\n0.493051 0.149658 0.539462 O\n0.888983 0.161109 0.080662 O\n0.225565 0.012548 0.167187 O\n",
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{
"id": "mp-1173391",
"created_at": "2022-09-04T14:46:15.987027Z",
"structure_string": "P4 H48 Au2 C16 I2\n1.0\n5.944041 -10.140809 0.000000\n5.944041 10.140809 0.000000\n0.000000 0.000000 7.856265\nP H Au C I\n4 48 2 16 2\ndirect\n0.511304 0.806547 0.250000 P\n0.806547 0.511304 0.750000 P\n0.488696 0.193453 0.750000 P\n0.193453 0.488696 0.250000 P\n0.690587 0.721671 0.250000 H\n0.721671 0.690587 0.750000 H\n0.309413 0.278329 0.750000 H\n0.278329 0.309413 0.250000 H\n0.642555 0.573284 0.136688 H\n0.573284 0.642555 0.863312 H\n0.642555 0.573284 0.363312 H\n0.573284 0.642555 0.636688 H\n0.357445 0.426716 0.863312 H\n0.426716 0.357445 0.136688 H\n0.357445 0.426716 0.636688 H\n0.426716 0.357445 0.363312 H\n0.665872 0.989601 0.416351 H\n0.989601 0.665872 0.583649 H\n0.665872 0.989601 0.083649 H\n0.989601 0.665872 0.916351 H\n0.334128 0.010399 0.583649 H\n0.010399 0.334128 0.416351 H\n0.334128 0.010399 0.916351 H\n0.010399 0.334128 0.083649 H\n0.689036 0.850894 0.446273 H\n0.850894 0.689036 0.553727 H\n0.689036 0.850894 0.053727 H\n0.850894 0.689036 0.946274 H\n0.310964 0.149106 0.553727 H\n0.149106 0.310964 0.446274 H\n0.310964 0.149106 0.946273 H\n0.149106 0.310964 0.053727 H\n0.556255 0.856542 0.549792 H\n0.856542 0.556255 0.450208 H\n0.556255 0.856542 0.950208 H\n0.856542 0.556255 0.049792 H\n0.443745 0.143458 0.450208 H\n0.143458 0.443745 0.549792 H\n0.443745 0.143458 0.049792 H\n0.143458 0.443745 0.950208 H\n0.342898 0.845640 0.364949 H\n0.845640 0.342898 0.635051 H\n0.342898 0.845640 0.135051 H\n0.845640 0.342898 0.864949 H\n0.657102 0.154360 0.635051 H\n0.154360 0.657102 0.364949 H\n0.657102 0.154360 0.864949 H\n0.154360 0.657102 0.135051 H\n0.464672 0.983720 0.250000 H\n0.983720 0.464672 0.750000 H\n0.535328 0.016280 0.750000 H\n0.016281 0.535328 0.250000 H\n0.426638 0.573362 0.250000 Au\n0.573362 0.426638 0.750000 Au\n0.624227 0.616298 0.250000 C\n0.616298 0.624227 0.750000 C\n0.375773 0.383702 0.750000 C\n0.383702 0.375773 0.250000 C\n0.616398 0.883032 0.433897 C\n0.883032 0.616398 0.566103 C\n0.616398 0.883032 0.066103 C\n0.883032 0.616398 0.933897 C\n0.383602 0.116968 0.566103 C\n0.116968 0.383602 0.433897 C\n0.383602 0.116968 0.933897 C\n0.116968 0.383602 0.066103 C\n0.403765 0.876850 0.250000 C\n0.876850 0.403765 0.750000 C\n0.596235 0.123150 0.750000 C\n0.123150 0.596235 0.250000 C\n0.726099 0.273901 0.250000 I\n0.273901 0.726099 0.750000 I\n",
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},
{
"id": "mp-1026401",
"created_at": "2022-09-04T14:45:26.627440Z",
"structure_string": "K1 Li1 Mg14\n1.0\n6.547003 0.081865 0.000000\n-3.202605 5.547073 0.000000\n0.000000 0.000000 10.689095\nK Li Mg\n1 1 14\ndirect\n0.165603 0.332801 0.125000 K\n0.167210 0.833605 0.125000 Li\n0.165982 0.332990 0.625000 Mg\n0.164477 0.832238 0.625000 Mg\n0.665002 0.330180 0.125000 Mg\n0.666982 0.334758 0.625000 Mg\n0.665002 0.834821 0.125000 Mg\n0.666982 0.832222 0.625000 Mg\n0.339677 0.163498 0.389209 Mg\n0.339677 0.163498 0.860791 Mg\n0.339677 0.676181 0.389209 Mg\n0.339677 0.676181 0.860791 Mg\n0.823952 0.161976 0.388213 Mg\n0.823952 0.161976 0.861787 Mg\n0.833074 0.666538 0.371666 Mg\n0.833074 0.666538 0.878334 Mg\n",
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{
"id": "mp-753778",
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"structure_string": "Li4 Cr2 C4 O12\n1.0\n7.847524 0.000000 0.000000\n0.000000 5.253105 0.000000\n0.000000 3.036251 6.484588\nLi Cr C O\n4 2 4 12\ndirect\n0.928051 0.097243 0.270002 Li\n0.428051 0.902757 0.229998 Li\n0.571949 0.097243 0.770002 Li\n0.071949 0.902757 0.729998 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.271206 0.344646 0.349052 C\n0.771206 0.655354 0.150948 C\n0.228794 0.344646 0.849052 C\n0.728794 0.655354 0.650948 C\n0.126297 0.206364 0.408502 O\n0.894784 0.761426 0.215310 O\n0.394784 0.238574 0.284690 O\n0.626297 0.793636 0.091498 O\n0.284277 0.582260 0.358985 O\n0.784277 0.417740 0.141015 O\n0.215723 0.582260 0.858985 O\n0.715723 0.417740 0.641015 O\n0.373703 0.206364 0.908502 O\n0.605216 0.761426 0.715310 O\n0.105216 0.238574 0.784690 O\n0.873703 0.793636 0.591498 O\n",
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{
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"structure_string": "Li4 Lu4 O8\n1.0\n6.125548 0.000000 0.000000\n0.000000 5.992638 0.000000\n0.000000 2.852722 5.326357\nLi Lu O\n4 4 8\ndirect\n0.147463 0.721547 0.545579 Li\n0.647463 0.278453 0.954421 Li\n0.352537 0.721547 0.045579 Li\n0.852537 0.278453 0.454421 Li\n0.871461 0.761119 0.985940 Lu\n0.628539 0.761119 0.485940 Lu\n0.371461 0.238881 0.514060 Lu\n0.128539 0.238881 0.014060 Lu\n0.157135 0.000542 0.821612 O\n0.342865 0.000542 0.321612 O\n0.887529 0.541558 0.765595 O\n0.387529 0.458442 0.734405 O\n0.612471 0.541558 0.265595 O\n0.112471 0.458442 0.234405 O\n0.657135 0.999458 0.678388 O\n0.842865 0.999458 0.178388 O\n",
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{
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"structure_string": "Na1 Mg14 Sn1\n1.0\n6.368529 -0.000000 -0.000000\n-3.184264 5.515307 0.000000\n0.000000 -0.000000 10.673322\nNa Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Na\n0.165375 0.832687 0.125000 Mg\n0.168996 0.834498 0.625000 Mg\n0.667313 0.334625 0.125000 Mg\n0.665502 0.331004 0.625000 Mg\n0.667313 0.832687 0.125000 Mg\n0.665502 0.834498 0.625000 Mg\n0.334704 0.165296 0.374549 Mg\n0.334704 0.165296 0.875451 Mg\n0.334704 0.669408 0.374549 Mg\n0.334704 0.669408 0.875451 Mg\n0.830592 0.165296 0.374549 Mg\n0.830592 0.165296 0.875451 Mg\n0.833333 0.666667 0.377282 Mg\n0.833333 0.666667 0.872718 Mg\n0.166667 0.333333 0.125000 Sn\n",
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{
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"structure_string": "Li4 Co4 P4 O16\n1.0\n0.000013 -0.000203 4.925207\n9.098859 0.000190 0.000014\n0.000128 6.416428 -0.000296\nLi Co P O\n4 4 4 16\ndirect\n0.459886 0.162320 0.750036 Li\n0.959908 0.337656 0.250025 Li\n0.040093 0.662344 0.749977 Li\n0.540119 0.837681 0.249966 Li\n0.999996 0.000000 0.500002 Co\n0.500000 0.499999 0.500002 Co\n0.999999 0.000000 0.000001 Co\n0.499997 0.500000 0.999999 Co\n0.470726 0.178936 0.249982 P\n0.970717 0.321063 0.750014 P\n0.029285 0.678938 0.249984 P\n0.529275 0.821065 0.750017 P\n0.777861 0.135039 0.249992 O\n0.277848 0.364979 0.750006 O\n0.722159 0.635017 0.249999 O\n0.222136 0.864963 0.750005 O\n0.924115 0.148925 0.749985 O\n0.424082 0.351087 0.249965 O\n0.575914 0.648914 0.750041 O\n0.075881 0.851079 0.250016 O\n0.335184 0.119693 0.050173 O\n0.335228 0.119717 0.449845 O\n0.835143 0.380312 0.550187 O\n0.835225 0.380273 0.949865 O\n0.164773 0.619726 0.050129 O\n0.164863 0.619684 0.449807 O\n0.664775 0.880286 0.550155 O\n0.664812 0.880306 0.949826 O\n",
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],
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"density_atomic": 0.0973763034194428,
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"volume_molar": 6.184400668877289,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:35:24.317000Z",
"spacegroup": 62
},
{
"id": "mp-8054",
"created_at": "2022-09-04T14:42:50.870510Z",
"structure_string": "Na2 Sc2 Ge4 O12\n1.0\n4.626089 5.185373 0.000000\n-4.626089 5.185373 0.000000\n0.000000 1.719231 5.397620\nNa Sc Ge O\n2 2 4 12\ndirect\n0.301952 0.698048 0.250000 Na\n0.698048 0.301952 0.750000 Na\n0.899597 0.100403 0.250000 Sc\n0.100403 0.899597 0.750000 Sc\n0.379363 0.196953 0.262057 Ge\n0.803047 0.620637 0.237943 Ge\n0.620637 0.803047 0.737943 Ge\n0.196953 0.379363 0.762057 Ge\n0.354421 0.364603 0.976208 O\n0.635397 0.645579 0.523792 O\n0.645579 0.635397 0.023792 O\n0.364603 0.354421 0.476208 O\n0.097608 0.621779 0.694968 O\n0.378221 0.902392 0.805032 O\n0.902392 0.378221 0.305032 O\n0.621779 0.097608 0.194968 O\n0.190215 0.029015 0.363551 O\n0.970985 0.809785 0.136449 O\n0.809785 0.970985 0.636449 O\n0.029015 0.190215 0.863551 O\n",
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"elements": [
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],
"chemical_system": "Ge-Na-O-Sc",
"density": 3.9657314756092243,
"density_atomic": 0.07723314283338373,
"volume": 258.95618469322574,
"volume_molar": 7.797352974475815,
"formula_full": "Na2 Sc2 Ge4 O12",
"formula_reduced": "NaSc(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -145.95459689,
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"updated_at": "2021-11-28T01:35:52.492000Z",
"spacegroup": 15
},
{
"id": "mp-1019103",
"created_at": "2022-09-04T14:44:18.951851Z",
"structure_string": "Sm2 Sb2 Pd2\n1.0\n2.298542 -3.981192 0.000000\n2.298542 3.981192 0.000000\n0.000000 0.000000 7.848779\nSm Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
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"elements": [
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],
"chemical_system": "Pd-Sb-Sm",
"density": 8.751715839221216,
"density_atomic": 0.04176895284001037,
"volume": 143.64736465819692,
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"formula_full": "Sm2 Sb2 Pd2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:33.209000Z",
"spacegroup": 194
}
]
}