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{
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{
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"structure_string": "Cs2 Gd2 Mo4 O16\n1.0\n0.000000 5.155946 0.000000\n-0.084449 0.000000 8.245612\n9.757493 0.000000 -0.308396\nCs Gd Mo O\n2 2 4 16\ndirect\n0.985014 0.750000 0.500000 Cs\n0.014986 0.250000 0.500000 Cs\n0.003008 0.750000 0.000000 Gd\n0.996992 0.250000 0.000000 Gd\n0.522637 0.512701 0.192744 Mo\n0.522637 0.987299 0.807256 Mo\n0.477363 0.487299 0.807256 Mo\n0.477363 0.012701 0.192744 Mo\n0.251751 0.508307 0.065521 O\n0.251751 0.991693 0.934479 O\n0.748249 0.491693 0.934479 O\n0.748249 0.008307 0.065521 O\n0.751645 0.346274 0.189664 O\n0.751645 0.153726 0.810336 O\n0.248355 0.653726 0.810336 O\n0.248355 0.846274 0.189664 O\n0.385856 0.525103 0.357393 O\n0.385856 0.974897 0.642607 O\n0.614144 0.474897 0.642607 O\n0.614144 0.025103 0.357393 O\n0.722490 0.691944 0.178782 O\n0.722490 0.808056 0.821218 O\n0.277510 0.308056 0.821218 O\n0.277510 0.191944 0.178782 O\n",
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"formula_full": "Cs2 Gd2 Mo4 O16",
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{
"id": "mp-1201092",
"created_at": "2022-09-04T14:41:14.887409Z",
"structure_string": "Bi8 S4 O28\n1.0\n12.868950 0.000000 0.000000\n0.000000 5.868796 0.000000\n0.000000 2.754837 7.579538\nBi S O\n8 4 28\ndirect\n0.634737 0.069367 0.545946 Bi\n0.134737 0.430633 0.454054 Bi\n0.365263 0.930633 0.454054 Bi\n0.865263 0.569367 0.545946 Bi\n0.623460 0.779813 0.203398 Bi\n0.123460 0.720187 0.796602 Bi\n0.376540 0.220187 0.796602 Bi\n0.876540 0.279813 0.203398 Bi\n0.636907 0.406245 0.875643 S\n0.136907 0.093755 0.124357 S\n0.363093 0.593755 0.124357 S\n0.863093 0.906245 0.875643 S\n0.735162 0.867187 0.398491 O\n0.235162 0.632813 0.601509 O\n0.264838 0.132813 0.601509 O\n0.764838 0.367187 0.398491 O\n0.537943 0.954577 0.359934 O\n0.037943 0.545423 0.640066 O\n0.462057 0.045423 0.640066 O\n0.962057 0.454577 0.359934 O\n0.585144 0.442277 0.405064 O\n0.085144 0.057723 0.594936 O\n0.414856 0.557723 0.594936 O\n0.914856 0.942277 0.405064 O\n0.705116 0.363964 0.738053 O\n0.205116 0.136036 0.261947 O\n0.294884 0.636036 0.261947 O\n0.794884 0.863964 0.738053 O\n0.553199 0.215176 0.910124 O\n0.053199 0.284824 0.089876 O\n0.446801 0.784824 0.089876 O\n0.946801 0.715176 0.910124 O\n0.693618 0.360691 0.043972 O\n0.193618 0.139309 0.956028 O\n0.306382 0.639309 0.956028 O\n0.806382 0.860691 0.043972 O\n0.591697 0.651917 0.813198 O\n0.091697 0.848083 0.186802 O\n0.408303 0.348083 0.186802 O\n0.908303 0.151917 0.813198 O\n",
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"density_atomic": 0.069875532339442,
"volume": 572.4464438523006,
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"formula_full": "Bi8 S4 O28",
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{
"id": "mp-1245932",
"created_at": "2022-09-04T14:41:20.924045Z",
"structure_string": "Mn1 Pd2 N2\n1.0\n2.956433 0.064294 0.335117\n-1.422536 2.463904 0.000000\n0.926576 0.534959 7.731841\nMn Pd N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.521530 0.260765 0.149455 Pd\n0.478470 0.739235 0.850545 Pd\n0.532337 0.266168 0.640093 N\n0.467663 0.733832 0.359907 N\n",
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"density_atomic": 0.08927195251315728,
"volume": 56.00863271432401,
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"formula_full": "Mn1 Pd2 N2",
"formula_reduced": "Mn(PdN)2",
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"energy": -35.62827449,
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"updated_at": "2021-11-28T01:35:10.612000Z",
"spacegroup": 12
},
{
"id": "mp-1183310",
"created_at": "2022-09-04T14:41:14.903597Z",
"structure_string": "Ba1 Eu1 O3\n1.0\n4.437278 0.000000 0.000000\n0.000000 4.437278 0.000000\n0.000000 0.000000 4.437278\nBa Eu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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},
{
"id": "mp-761233",
"created_at": "2022-09-04T14:41:14.916586Z",
"structure_string": "Li12 Fe4 O8 F4\n1.0\n-0.000029 -0.000078 3.591969\n8.788522 -0.000030 -0.000069\n-0.000033 9.707468 -0.000164\nLi Fe O F\n12 4 8 4\ndirect\n0.499978 0.100845 0.340943 Li\n0.000015 0.399159 0.840952 Li\n0.999984 0.600841 0.159059 Li\n0.500021 0.899160 0.659054 Li\n0.000012 0.143273 0.577774 Li\n0.499978 0.356777 0.077771 Li\n0.500020 0.643263 0.922223 Li\n0.999993 0.856775 0.422228 Li\n0.999963 0.163328 0.177271 Li\n0.500010 0.336657 0.677275 Li\n0.499991 0.663350 0.322728 Li\n0.000036 0.836656 0.822725 Li\n0.000001 0.617368 0.595395 Fe\n0.499974 0.882608 0.095440 Fe\n0.500023 0.117411 0.904636 Fe\n0.999999 0.382584 0.404564 Fe\n0.499961 0.104983 0.116143 O\n0.000005 0.395003 0.616113 O\n0.999995 0.604964 0.383846 O\n0.500038 0.895035 0.883868 O\n0.999989 0.167207 0.379898 O\n0.500014 0.332783 0.879909 O\n0.499987 0.667236 0.120095 O\n0.000011 0.832740 0.620094 O\n0.500021 0.117071 0.652079 F\n0.999987 0.382922 0.152082 F\n0.000011 0.617061 0.847924 F\n0.499983 0.882939 0.347910 F\n",
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"spacegroup": 58
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{
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"created_at": "2022-09-04T14:41:15.002006Z",
"structure_string": "Ba2 Ti4 P8 O28\n1.0\n5.389808 5.381404 0.000000\n-5.389808 5.381404 0.000000\n0.000000 2.212470 9.778034\nBa Ti P O\n2 4 8 28\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.548470 0.451530 0.750000 Ti\n0.451530 0.548470 0.250000 Ti\n0.177457 0.262940 0.703302 P\n0.737060 0.822543 0.796698 P\n0.822543 0.737060 0.296698 P\n0.262940 0.177457 0.203302 P\n0.253208 0.624990 0.556296 P\n0.375010 0.746792 0.943704 P\n0.746792 0.375010 0.443704 P\n0.624990 0.253208 0.056296 P\n0.061940 0.219442 0.843815 O\n0.780558 0.938060 0.656185 O\n0.938060 0.780558 0.156185 O\n0.219442 0.061940 0.343815 O\n0.378558 0.257776 0.702499 O\n0.742224 0.621442 0.797501 O\n0.621442 0.742224 0.297501 O\n0.257776 0.378558 0.202499 O\n0.127532 0.152005 0.599764 O\n0.847995 0.872468 0.900236 O\n0.872468 0.847995 0.400236 O\n0.152005 0.127532 0.099764 O\n0.129213 0.469138 0.655560 O\n0.530862 0.870787 0.844440 O\n0.585999 0.274082 0.909845 O\n0.725918 0.414001 0.590155 O\n0.414001 0.725918 0.090155 O\n0.274082 0.585999 0.409845 O\n0.634701 0.432036 0.108970 O\n0.567964 0.365299 0.391030 O\n0.365299 0.567964 0.891030 O\n0.432036 0.634701 0.608970 O\n0.795566 0.153845 0.073255 O\n0.846155 0.204434 0.426745 O\n0.204434 0.846155 0.926745 O\n0.153845 0.795566 0.573255 O\n0.469138 0.129213 0.155560 O\n0.870787 0.530862 0.344440 O\n",
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{
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"structure_string": "Ca8 Fe5 W3 O24\n1.0\n7.855291 0.000000 0.000000\n-0.212806 7.862020 0.000000\n-3.819155 -3.907121 7.782342\nCa Fe W O\n8 5 3 24\ndirect\n0.830062 0.377023 0.738529 Ca\n0.352459 0.897746 0.738145 Ca\n0.637511 0.604862 0.253192 Ca\n0.159972 0.088409 0.260769 Ca\n0.647541 0.102254 0.261855 Ca\n0.169938 0.622977 0.261471 Ca\n0.840028 0.911591 0.739231 Ca\n0.362489 0.395138 0.746808 Ca\n0.251400 0.750270 0.999457 Fe\n0.748600 0.249730 0.000543 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 W\n0.751919 0.752558 0.999849 W\n0.248081 0.247442 0.000151 W\n0.735959 0.431552 0.456122 O\n0.221665 0.935672 0.458572 O\n0.682280 0.489873 0.959271 O\n0.176444 0.984154 0.950279 O\n0.778335 0.064328 0.541428 O\n0.264041 0.568448 0.543878 O\n0.823556 0.015846 0.049721 O\n0.317720 0.510127 0.040729 O\n0.689453 0.660501 0.756976 O\n0.187091 0.158225 0.756756 O\n0.401971 0.926106 0.247171 O\n0.909434 0.441626 0.258859 O\n0.812909 0.841775 0.243244 O\n0.310547 0.339499 0.243024 O\n0.090566 0.558374 0.741141 O\n0.598029 0.073894 0.752829 O\n0.977067 0.762703 0.548647 O\n0.480235 0.279082 0.545828 O\n0.012081 0.725130 0.046973 O\n0.513295 0.228838 0.054210 O\n0.519765 0.720918 0.454172 O\n0.022933 0.237297 0.451353 O\n0.486705 0.771162 0.945790 O\n0.987919 0.274870 0.953027 O\n",
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{
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{
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"structure_string": "Sr2 Gd1 Cu3 Pb2 O8\n1.0\n3.846195 0.000000 0.000000\n0.000000 3.846195 0.000000\n0.000000 0.000000 16.041753\nSr Gd Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.000000 0.778092 Sr\n0.000000 0.000000 0.221908 Sr\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.893610 Cu\n0.500000 0.500000 0.106390 Cu\n0.500000 0.500000 0.387788 Pb\n0.500000 0.500000 0.612212 Pb\n0.000000 0.500000 0.906348 O\n0.500000 0.000000 0.093652 O\n0.000000 0.500000 0.093652 O\n0.500000 0.000000 0.906348 O\n0.000000 0.000000 0.384005 O\n0.500000 0.500000 0.748349 O\n0.500000 0.500000 0.251651 O\n0.000000 0.000000 0.615995 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cu-Gd-O-Pb-Sr",
"density": 7.455857254300613,
"density_atomic": 0.06742260986885236,
"volume": 237.30911679513045,
"volume_molar": 8.931930656072224,
"formula_full": "Sr2 Gd1 Cu3 Pb2 O8",
"formula_reduced": "Sr2GdCu3(PbO4)2",
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"updated_at": "2021-11-28T01:35:18.138000Z",
"spacegroup": 123
},
{
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"structure_string": "Li6 V4 O8 F8\n1.0\n4.987783 0.000000 0.000000\n-0.014885 7.345586 0.000000\n-0.014653 -1.574648 7.595304\nLi V O F\n6 4 8 8\ndirect\n0.738107 0.968585 0.087479 Li\n0.757045 0.639985 0.371693 Li\n0.766377 0.176327 0.397253 Li\n0.253914 0.859139 0.634886 Li\n0.267330 0.322467 0.605179 Li\n0.234472 0.532244 0.909411 Li\n0.234087 0.831730 0.174782 V\n0.260944 0.326756 0.167038 V\n0.726102 0.671947 0.838090 V\n0.767390 0.177549 0.843871 V\n0.934536 0.700925 0.030886 O\n0.558578 0.191865 0.031199 O\n0.369725 0.551812 0.174441 O\n0.102767 0.050563 0.187554 O\n0.875067 0.952136 0.825837 O\n0.603299 0.449850 0.811756 O\n0.446481 0.790785 0.953840 O\n0.048487 0.303221 0.953149 O\n0.574664 0.910506 0.295136 F\n0.942130 0.395259 0.313018 F\n0.084277 0.797671 0.398815 F\n0.435103 0.297571 0.387133 F\n0.590254 0.702467 0.607350 F\n0.931867 0.201947 0.614632 F\n0.065060 0.590841 0.701778 F\n0.453926 0.105855 0.683800 F\n",
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"elements": [
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],
"chemical_system": "F-Li-O-V",
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"formula_full": "Li6 V4 O8 F8",
"formula_reduced": "Li3V2(OF)4",
"formula_anonymous": "A2B3C4D4",
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"spacegroup": 1
},
{
"id": "mp-939242",
"created_at": "2022-09-04T14:41:14.938263Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n5.151054 0.000000 0.000000\n-0.600011 5.153329 0.000000\n-2.111389 -2.648594 6.385380\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.912247 0.589031 0.761634 P\n0.087753 0.410969 0.238366 P\n0.001755 0.559601 0.121030 O\n0.559069 0.690020 0.077574 O\n0.858292 0.387603 0.402722 O\n0.956138 0.990239 0.344259 O\n0.440931 0.309980 0.922426 O\n0.141708 0.612397 0.597278 O\n0.043862 0.009761 0.655741 O\n0.998245 0.440399 0.878970 O\n0.619101 0.789481 0.265009 F\n0.380899 0.210519 0.734991 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O-P",
"density": 3.309467378806763,
"density_atomic": 0.08259567669111242,
"volume": 169.50039712558524,
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"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:35:09.722000Z",
"spacegroup": 2
}
]
}