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{
"id": "mp-1219891",
"created_at": "2022-09-04T14:39:44.598916Z",
"structure_string": "Re6 Se8 O16 F2\n1.0\n7.539229 5.735765 0.000000\n-7.539229 5.735765 0.000000\n0.000000 3.767587 8.665001\nRe Se O F\n6 8 16 2\ndirect\n0.202645 0.048083 0.959090 Re\n0.065480 0.270481 0.927921 Re\n0.055282 0.060708 0.746314 Re\n0.729519 0.934520 0.072079 Re\n0.951917 0.797355 0.040910 Re\n0.939292 0.944718 0.253686 Re\n0.299024 0.283763 0.719588 Se\n0.716237 0.700976 0.280412 Se\n0.177127 0.199601 0.142225 Se\n0.854078 0.181039 0.821476 Se\n0.182517 0.860754 0.803538 Se\n0.800399 0.822873 0.857775 Se\n0.139246 0.817483 0.196462 Se\n0.818961 0.145922 0.178524 Se\n0.561872 0.471146 0.878461 O\n0.172476 0.565549 0.510066 O\n0.491727 0.179789 0.425929 O\n0.175009 0.478956 0.431455 O\n0.574574 0.170821 0.507897 O\n0.481519 0.555451 0.879593 O\n0.444549 0.518481 0.120407 O\n0.829179 0.425426 0.492103 O\n0.521044 0.824991 0.568545 O\n0.820211 0.508273 0.574071 O\n0.434451 0.827524 0.489934 O\n0.528854 0.438128 0.121539 O\n0.132125 0.470315 0.873478 O\n0.126096 0.103106 0.547069 O\n0.529685 0.867875 0.126522 O\n0.896894 0.873904 0.452931 O\n0.427127 0.079115 0.918437 F\n0.920885 0.572873 0.081563 F\n",
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"formula_full": "Re6 Se8 O16 F2",
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"spacegroup": 5
},
{
"id": "mp-754974",
"created_at": "2022-09-04T14:39:44.601852Z",
"structure_string": "Cr1 Sb1 O4\n1.0\n3.121204 0.000000 0.000000\n0.000000 5.068006 0.000000\n0.000000 1.868358 5.007893\nCr Sb O\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Sb\n0.000000 0.785161 0.234210 O\n0.500000 0.802530 0.737547 O\n0.000000 0.214839 0.765790 O\n0.500000 0.197470 0.262453 O\n",
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"density": 4.983816751770391,
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"formula_full": "Cr1 Sb1 O4",
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"updated_at": "2021-11-28T01:34:41.669000Z",
"spacegroup": 10
},
{
"id": "mp-21372",
"created_at": "2022-09-04T14:39:44.609420Z",
"structure_string": "Ce2 P2 Ru2 O2\n1.0\n4.020868 0.000000 0.000000\n0.000000 4.020868 0.000000\n0.000000 0.000000 8.019212\nCe P Ru O\n2 2 2 2\ndirect\n0.000000 0.500000 0.849063 Ce\n0.500000 0.000000 0.150937 Ce\n0.500000 0.000000 0.647050 P\n0.000000 0.500000 0.352950 P\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
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],
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"density_atomic": 0.06170475895771237,
"volume": 129.64964348183543,
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"formula_full": "Ce2 P2 Ru2 O2",
"formula_reduced": "CePRuO",
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"energy": -68.96809877,
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"updated_at": "2021-11-28T01:34:41.502000Z",
"spacegroup": 129
},
{
"id": "mp-1013588",
"created_at": "2022-09-04T14:39:44.624635Z",
"structure_string": "Sr3 Sb1 P1\n1.0\n5.740000 0.000000 0.000000\n0.000000 5.740000 0.000000\n0.000000 0.000000 5.740000\nSr Sb P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 P\n",
"nsites": 5,
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"elements": [
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"density": 3.649072067027213,
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"formula_full": "Sr3 Sb1 P1",
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"updated_at": "2021-11-28T01:34:27.379000Z",
"spacegroup": 221
},
{
"id": "mp-1217713",
"created_at": "2022-09-04T14:39:44.630569Z",
"structure_string": "Tb4 Mn2 Sb2 O14\n1.0\n-3.574052 3.742983 5.198802\n3.574052 -3.742983 5.198802\n3.574052 3.742983 -5.198802\nTb Mn Sb O\n4 2 2 14\ndirect\n0.000000 0.500000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.873041 0.623041 0.250000 O\n0.126959 0.376959 0.750000 O\n0.827935 0.077935 0.750000 O\n0.418679 0.668679 0.750000 O\n0.841943 0.666878 0.760284 O\n0.406594 0.081659 0.739716 O\n0.841943 0.081659 0.175065 O\n0.406594 0.666878 0.324935 O\n0.172065 0.922065 0.250000 O\n0.581321 0.331321 0.250000 O\n0.158057 0.333122 0.239716 O\n0.593406 0.918341 0.260284 O\n0.158057 0.918341 0.824935 O\n0.593406 0.333122 0.675065 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Mn-O-Sb-Tb",
"density": 7.241020952618524,
"density_atomic": 0.079082554739046,
"volume": 278.1903047087296,
"volume_molar": 7.615005331923912,
"formula_full": "Tb4 Mn2 Sb2 O14",
"formula_reduced": "Tb2MnSbO7",
"formula_anonymous": "ABC2D7",
"energy": -179.31732763,
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"updated_at": "2021-11-28T01:34:27.264000Z",
"spacegroup": 74
},
{
"id": "mp-1175734",
"created_at": "2022-09-04T14:39:44.647779Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.183884 0.000000 0.000000\n-0.628236 6.422807 0.000000\n-0.635747 -1.123002 8.508861\nLi Mn Co O\n9 2 5 16\ndirect\n0.761468 0.562978 0.945092 Li\n0.249857 0.932788 0.558614 Li\n0.757986 0.321754 0.192125 Li\n0.243476 0.453266 0.066874 Li\n0.749311 0.813750 0.682821 Li\n0.241576 0.183928 0.312217 Li\n0.237757 0.685026 0.811932 Li\n0.758281 0.050342 0.427251 Li\n0.001560 0.751651 0.249204 Li\n0.999969 0.997696 0.003094 Mn\n0.499779 0.375495 0.623896 Mn\n0.499331 0.126556 0.874863 Co\n0.000409 0.499703 0.498270 Co\n0.506705 0.870935 0.130348 Co\n0.000285 0.250255 0.749455 Co\n0.498059 0.624030 0.375776 Co\n0.116643 0.737060 0.027228 O\n0.612984 0.104817 0.667394 O\n0.155720 0.488895 0.303967 O\n0.601499 0.604695 0.166222 O\n0.111038 0.983613 0.787037 O\n0.608867 0.356237 0.409098 O\n0.642747 0.869615 0.923053 O\n0.106221 0.227491 0.538287 O\n0.387699 0.393089 0.838961 O\n0.846894 0.747583 0.458589 O\n0.356039 0.128398 0.077770 O\n0.888060 0.271065 0.960692 O\n0.388299 0.647801 0.587622 O\n0.879921 0.036000 0.205323 O\n0.892216 0.516387 0.708960 O\n0.399345 0.887101 0.337964 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.237763332328095,
"density_atomic": 0.11295316444722613,
"volume": 283.30326252126395,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -208.30362527,
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{
"id": "mp-771963",
"created_at": "2022-09-04T14:39:44.649322Z",
"structure_string": "Ba8 La4 Cl28\n1.0\n14.059450 0.000000 0.000000\n0.000000 7.573313 0.000000\n0.000000 0.613183 12.222805\nBa La Cl\n8 4 28\ndirect\n0.555698 0.318321 0.201183 Ba\n0.866768 0.208435 0.215974 Ba\n0.366768 0.791565 0.284026 Ba\n0.055698 0.681679 0.298817 Ba\n0.944302 0.318321 0.701183 Ba\n0.633232 0.208435 0.715974 Ba\n0.133232 0.791565 0.784026 Ba\n0.444302 0.681679 0.798817 Ba\n0.233603 0.203200 0.026130 La\n0.733603 0.796800 0.473870 La\n0.266397 0.203200 0.526130 La\n0.766397 0.796800 0.973870 La\n0.186519 0.852115 0.099228 Cl\n0.411981 0.063210 0.100490 Cl\n0.381885 0.514741 0.095883 Cl\n0.925557 0.856589 0.110630 Cl\n0.073155 0.352461 0.143086 Cl\n0.689299 0.998103 0.144327 Cl\n0.744108 0.531144 0.144419 Cl\n0.244108 0.468856 0.355581 Cl\n0.189299 0.001897 0.355673 Cl\n0.573155 0.647539 0.356914 Cl\n0.425557 0.143411 0.389370 Cl\n0.881885 0.485259 0.404117 Cl\n0.911981 0.936790 0.399510 Cl\n0.686519 0.147885 0.400772 Cl\n0.313481 0.852115 0.599228 Cl\n0.088019 0.063210 0.600490 Cl\n0.118115 0.514741 0.595883 Cl\n0.574443 0.856589 0.610630 Cl\n0.426845 0.352461 0.643086 Cl\n0.810701 0.998103 0.644327 Cl\n0.755892 0.531144 0.644419 Cl\n0.255892 0.468856 0.855581 Cl\n0.310701 0.001897 0.855673 Cl\n0.926845 0.647539 0.856914 Cl\n0.074443 0.143411 0.889370 Cl\n0.618115 0.485259 0.904117 Cl\n0.588019 0.936790 0.899510 Cl\n0.813481 0.147885 0.900772 Cl\n",
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{
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"structure_string": "Ti1 Pd1\n1.0\n3.175800 0.000000 0.000000\n0.000000 3.175800 0.000000\n0.000000 0.000000 3.175800\nTi Pd\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "As4 S12 N8 F24\n1.0\n8.503379 0.000000 0.000000\n0.000000 8.631838 0.000000\n0.000000 1.130629 11.361160\nAs S N F\n4 12 8 24\ndirect\n0.104814 0.731882 0.126639 As\n0.604814 0.268118 0.373361 As\n0.895186 0.268118 0.873361 As\n0.395186 0.731882 0.626639 As\n0.650496 0.961939 0.113499 S\n0.431408 0.350625 0.858671 S\n0.349504 0.038061 0.886501 S\n0.630817 0.854317 0.944424 S\n0.130817 0.145683 0.555576 S\n0.369183 0.145683 0.055576 S\n0.931408 0.649375 0.641329 S\n0.849504 0.961939 0.613499 S\n0.869183 0.854317 0.444424 S\n0.568592 0.649375 0.141329 S\n0.150496 0.038061 0.386501 S\n0.068592 0.350625 0.358671 S\n0.912816 0.684269 0.503352 N\n0.587184 0.684269 0.003352 N\n0.389619 0.194067 0.805026 N\n0.087184 0.315731 0.496648 N\n0.889619 0.805933 0.694974 N\n0.110381 0.194067 0.305026 N\n0.412816 0.315731 0.996648 N\n0.610381 0.805933 0.194974 N\n0.718837 0.159355 0.922077 F\n0.218837 0.840645 0.577923 F\n0.979509 0.090522 0.836948 F\n0.812729 0.293929 0.729817 F\n0.520491 0.090522 0.336948 F\n0.281163 0.840645 0.077923 F\n0.566077 0.628656 0.677043 F\n0.933923 0.628656 0.177043 F\n0.528480 0.235600 0.516522 F\n0.471520 0.764400 0.483478 F\n0.479509 0.909478 0.663052 F\n0.971520 0.235600 0.016522 F\n0.301622 0.559316 0.593232 F\n0.198378 0.559316 0.093232 F\n0.187271 0.706071 0.270183 F\n0.687271 0.293929 0.229817 F\n0.781163 0.159355 0.422077 F\n0.433923 0.371344 0.322957 F\n0.801622 0.440684 0.906768 F\n0.028480 0.764400 0.983478 F\n0.066077 0.371344 0.822957 F\n0.312729 0.706071 0.770183 F\n0.020491 0.909478 0.163052 F\n0.698378 0.440684 0.406768 F\n",
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{
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"structure_string": "Mg2 Ge4 W2 O12\n1.0\n4.458983 7.090890 0.000000\n-4.458983 7.090890 0.000000\n0.000000 0.694510 4.984399\nMg Ge W O\n2 4 2 12\ndirect\n0.653800 0.346200 0.250000 Mg\n0.346200 0.653800 0.750000 Mg\n0.567720 0.778395 0.208953 Ge\n0.221605 0.432280 0.291047 Ge\n0.432280 0.221605 0.791047 Ge\n0.778395 0.567720 0.708953 Ge\n0.101108 0.898892 0.250000 W\n0.898892 0.101108 0.750000 W\n0.663644 0.548660 0.415370 O\n0.451340 0.336356 0.084630 O\n0.336356 0.451340 0.584630 O\n0.548660 0.663644 0.915370 O\n0.823988 0.324949 0.893024 O\n0.675051 0.176012 0.606976 O\n0.176012 0.675051 0.106976 O\n0.324949 0.823988 0.393024 O\n0.856438 0.992510 0.090829 O\n0.007490 0.143562 0.409171 O\n0.143562 0.007490 0.909171 O\n0.992510 0.856438 0.590829 O\n",
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"spacegroup": 15
},
{
"id": "mp-1039393",
"created_at": "2022-09-04T14:39:44.667670Z",
"structure_string": "Ca2 Mg4\n1.0\n2.895886 -5.366706 0.000000\n2.895886 5.366706 0.000000\n0.000000 0.000000 5.423431\nCa Mg\n2 4\ndirect\n0.703726 0.703726 0.750000 Ca\n0.296274 0.296274 0.250000 Ca\n0.981151 0.350174 0.750000 Mg\n0.350174 0.981151 0.750000 Mg\n0.649826 0.018849 0.250000 Mg\n0.018849 0.649826 0.250000 Mg\n",
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"elements": [
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"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7472319951514248,
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"formula_full": "Ca2 Mg4",
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"spacegroup": 63
},
{
"id": "mp-560198",
"created_at": "2022-09-04T14:39:44.675582Z",
"structure_string": "Zn2 Te12 O26\n1.0\n7.125582 -5.161952 0.000000\n7.125582 5.161952 0.000000\n3.386133 0.000000 8.121192\nZn Te O\n2 12 26\ndirect\n0.742643 0.742643 0.742643 Zn\n0.257357 0.257357 0.257357 Zn\n0.012105 0.333761 0.940996 Te\n0.333761 0.940996 0.012105 Te\n0.987895 0.666239 0.059004 Te\n0.469191 0.175519 0.578693 Te\n0.059004 0.987895 0.666239 Te\n0.940996 0.012105 0.333761 Te\n0.666239 0.059004 0.987895 Te\n0.824481 0.421307 0.530809 Te\n0.421307 0.530809 0.824481 Te\n0.578693 0.469191 0.175519 Te\n0.530809 0.824481 0.421307 Te\n0.175519 0.578693 0.469191 Te\n0.701305 0.625296 0.385738 O\n0.614262 0.298695 0.374704 O\n0.087504 0.087504 0.087504 O\n0.625296 0.385738 0.701305 O\n0.696860 0.947006 0.200995 O\n0.455751 0.363694 0.115989 O\n0.897118 0.921756 0.602656 O\n0.397344 0.102882 0.078244 O\n0.636306 0.884011 0.544249 O\n0.115989 0.455751 0.363694 O\n0.921756 0.602656 0.897118 O\n0.385738 0.701305 0.625296 O\n0.303140 0.052994 0.799005 O\n0.544249 0.636306 0.884011 O\n0.884011 0.544249 0.636306 O\n0.912496 0.912496 0.912496 O\n0.374704 0.614262 0.298695 O\n0.298695 0.374704 0.614262 O\n0.200995 0.696860 0.947006 O\n0.363694 0.115989 0.455751 O\n0.078244 0.397344 0.102882 O\n0.052994 0.799005 0.303140 O\n0.602656 0.897118 0.921756 O\n0.947006 0.200995 0.696860 O\n0.799005 0.303140 0.052994 O\n0.102882 0.078244 0.397344 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-Te-Zn",
"density": 5.775785610654459,
"density_atomic": 0.06695390526779726,
"volume": 597.425943117298,
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"formula_full": "Zn2 Te12 O26",
"formula_reduced": "ZnTe6O13",
"formula_anonymous": "AB6C13",
"energy": -229.4700994,
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"updated_at": "2021-11-28T01:34:33.672000Z",
"spacegroup": 148
}
]
}