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{
"id": "mp-1204861",
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"structure_string": "Sb4 P4 O24\n1.0\n-0.013778 0.000000 6.034842\n8.274425 0.000000 -0.873664\n0.000000 11.798254 0.000000\nSb P O\n4 4 24\ndirect\n0.752475 0.446537 0.320707 Sb\n0.747525 0.553463 0.820707 Sb\n0.247525 0.553463 0.679293 Sb\n0.252475 0.446537 0.179293 Sb\n0.836430 0.730186 0.079874 P\n0.663570 0.269814 0.579874 P\n0.163570 0.269814 0.920126 P\n0.336430 0.730186 0.420126 P\n0.703139 0.600053 0.148556 O\n0.796861 0.399947 0.648556 O\n0.296861 0.399947 0.851444 O\n0.203139 0.600053 0.351444 O\n0.614078 0.938013 0.132277 O\n0.885922 0.061987 0.632277 O\n0.385922 0.061987 0.867723 O\n0.114078 0.938013 0.367723 O\n0.047390 0.815458 0.121339 O\n0.452610 0.184542 0.621339 O\n0.952610 0.184542 0.878661 O\n0.547390 0.815458 0.378661 O\n0.764962 0.740789 0.957065 O\n0.735038 0.259211 0.457065 O\n0.235038 0.259211 0.042935 O\n0.264962 0.740789 0.542935 O\n0.971111 0.328534 0.239526 O\n0.528889 0.671466 0.739526 O\n0.028889 0.671466 0.760474 O\n0.471111 0.328534 0.260474 O\n0.674072 0.079135 0.106133 O\n0.825928 0.920865 0.606133 O\n0.325928 0.920865 0.893867 O\n0.174072 0.079135 0.393867 O\n",
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},
{
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"created_at": "2022-09-04T14:39:11.315683Z",
"structure_string": "Mg4 Cu4 O8\n1.0\n2.847879 0.263206 0.329182\n2.214904 7.770213 -0.179447\n-0.789212 -0.438212 7.510828\nMg Cu O\n4 4 8\ndirect\n0.196708 0.036032 0.188451 Mg\n0.796647 0.945061 0.840202 Mg\n0.060782 0.675526 0.080497 Mg\n0.935041 0.305820 0.948034 Mg\n0.564268 0.175711 0.570089 Cu\n0.337384 0.397259 0.304580 Cu\n0.660769 0.583398 0.724980 Cu\n0.434302 0.799096 0.454961 Cu\n0.018731 0.722088 0.614058 O\n0.272576 0.471049 0.848773 O\n0.724039 0.511692 0.182006 O\n0.980266 0.254913 0.413291 O\n0.141023 0.100679 0.720371 O\n0.579151 0.157845 0.054270 O\n0.851946 0.879181 0.307027 O\n0.414642 0.823984 0.974026 O\n",
"nsites": 16,
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"density": 4.873699471520635,
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"volume": 163.33815918452783,
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"formula_full": "Mg4 Cu4 O8",
"formula_reduced": "MgCuO2",
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},
{
"id": "mp-557539",
"created_at": "2022-09-04T14:39:11.319323Z",
"structure_string": "Mo2 F6\n1.0\n5.138092 -2.694419 0.000000\n5.138092 2.694419 0.000000\n3.725137 0.000000 4.447835\nMo F\n2 6\ndirect\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.250000 0.883397 0.616603 F\n0.616603 0.250000 0.883397 F\n0.116603 0.383397 0.750000 F\n0.383397 0.750000 0.116603 F\n0.750000 0.116603 0.383397 F\n0.883397 0.616603 0.250000 F\n",
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{
"id": "mp-1191756",
"created_at": "2022-09-04T14:39:11.332790Z",
"structure_string": "Fe4 Si4 O16\n1.0\n5.402832 0.000000 0.000000\n0.000000 6.076232 0.000000\n0.000000 0.000000 11.614736\nFe Si O\n4 4 16\ndirect\n0.689086 0.250000 0.409139 Fe\n0.310914 0.750000 0.590861 Fe\n0.189086 0.750000 0.090861 Fe\n0.810914 0.250000 0.909139 Fe\n0.193977 0.250000 0.567876 Si\n0.806023 0.750000 0.432124 Si\n0.693977 0.750000 0.932124 Si\n0.306023 0.250000 0.067876 Si\n0.898452 0.250000 0.535389 O\n0.101548 0.750000 0.464611 O\n0.398452 0.750000 0.964611 O\n0.601548 0.250000 0.035389 O\n0.356772 0.250000 0.449917 O\n0.643228 0.750000 0.550083 O\n0.856772 0.750000 0.050083 O\n0.143228 0.250000 0.949917 O\n0.254899 0.031383 0.646899 O\n0.745101 0.968617 0.353101 O\n0.754899 0.968617 0.853101 O\n0.245101 0.031383 0.146899 O\n0.745101 0.531383 0.353101 O\n0.254899 0.468617 0.646899 O\n0.245101 0.468617 0.146899 O\n0.754899 0.531383 0.853101 O\n",
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"formula_full": "Fe4 Si4 O16",
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"updated_at": "2021-11-28T01:34:27.595000Z",
"spacegroup": 62
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{
"id": "mp-29087",
"created_at": "2022-09-04T14:39:11.322534Z",
"structure_string": "Ba8 Sn12 Sb24\n1.0\n4.493585 0.000000 0.000000\n0.000000 13.615608 0.000000\n0.000000 0.000000 25.008580\nBa Sn Sb\n8 12 24\ndirect\n0.250000 0.048564 0.579231 Ba\n0.750000 0.951436 0.420769 Ba\n0.250000 0.548564 0.920769 Ba\n0.750000 0.451436 0.079231 Ba\n0.250000 0.130235 0.891509 Ba\n0.750000 0.869765 0.108491 Ba\n0.250000 0.630235 0.608491 Ba\n0.750000 0.369765 0.391509 Ba\n0.250000 0.819723 0.901975 Sn\n0.250000 0.319723 0.598025 Sn\n0.750000 0.680277 0.401975 Sn\n0.750000 0.180277 0.098025 Sn\n0.250000 0.194631 0.234221 Sn\n0.750000 0.805369 0.765779 Sn\n0.250000 0.694631 0.265779 Sn\n0.750000 0.305369 0.734221 Sn\n0.750000 0.458502 0.250529 Sn\n0.250000 0.541498 0.749471 Sn\n0.750000 0.958502 0.249471 Sn\n0.250000 0.041498 0.750529 Sn\n0.750000 0.070383 0.997070 Sb\n0.250000 0.929617 0.002930 Sb\n0.750000 0.570383 0.502930 Sb\n0.250000 0.429617 0.497070 Sb\n0.750000 0.934848 0.855915 Sb\n0.250000 0.565152 0.355915 Sb\n0.250000 0.065152 0.144085 Sb\n0.750000 0.434848 0.644085 Sb\n0.750000 0.338840 0.922016 Sb\n0.250000 0.661160 0.077984 Sb\n0.750000 0.838840 0.577984 Sb\n0.250000 0.161160 0.422016 Sb\n0.750000 0.199040 0.497638 Sb\n0.250000 0.800960 0.502362 Sb\n0.750000 0.699040 0.002362 Sb\n0.250000 0.300960 0.997638 Sb\n0.750000 0.151032 0.303338 Sb\n0.250000 0.848968 0.696662 Sb\n0.750000 0.651032 0.196662 Sb\n0.250000 0.348968 0.803338 Sb\n0.750000 0.115983 0.684967 Sb\n0.250000 0.884017 0.315033 Sb\n0.750000 0.615983 0.815033 Sb\n0.250000 0.384017 0.184967 Sb\n",
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],
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"density": 5.90959797064918,
"density_atomic": 0.028756342195076442,
"volume": 1530.0972460792848,
"volume_molar": 20.941956800858666,
"formula_full": "Ba8 Sn12 Sb24",
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{
"id": "mp-1207022",
"created_at": "2022-09-04T14:39:11.324167Z",
"structure_string": "K1 P2 Ru2\n1.0\n-2.027840 2.027840 6.345275\n2.027840 -2.027840 6.345275\n2.027840 2.027840 -6.345275\nK P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.337313 0.337313 0.000000 P\n0.662687 0.662687 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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{
"id": "mp-1273193",
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"structure_string": "Sr8 Co4 O16\n1.0\n-3.435110 -3.687423 2.148407\n4.051619 -3.687442 -0.012303\n3.048994 7.336596 10.564557\nSr Co O\n8 4 16\ndirect\n0.069453 0.573546 0.143406 Sr\n0.569435 0.073526 0.143406 Sr\n0.323559 0.319421 0.643395 Sr\n0.823544 0.819407 0.643392 Sr\n0.680582 0.676444 0.356605 Sr\n0.180597 0.176459 0.356608 Sr\n0.926472 0.430562 0.856595 Sr\n0.426451 0.930545 0.856594 Sr\n0.486970 0.513007 0.000000 Co\n0.263062 0.736962 0.500000 Co\n0.986997 0.012979 0.000000 Co\n0.763038 0.236986 0.500000 Co\n0.167864 0.673845 0.341334 O\n0.667874 0.173846 0.341344 O\n0.423775 0.417789 0.841308 O\n0.923775 0.917800 0.841322 O\n0.582217 0.576231 0.158692 O\n0.082206 0.076231 0.158678 O\n0.826148 0.332120 0.658656 O\n0.326149 0.832129 0.658666 O\n0.257530 0.242448 0.000000 O\n0.757558 0.742476 0.000000 O\n0.492402 0.007611 0.500000 O\n0.992382 0.507592 0.500001 O\n0.253274 0.746736 0.000000 O\n0.753269 0.246741 0.000000 O\n0.496704 0.503286 0.500000 O\n0.996714 0.003277 0.500000 O\n",
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{
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"structure_string": "Ag1 Bi1 Pd2\n1.0\n0.000000 3.348495 3.348495\n3.348495 0.000000 3.348495\n3.348495 3.348495 0.000000\nAg Bi Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"created_at": "2022-09-04T14:39:11.343175Z",
"structure_string": "Sc4 V4 Se8 O32\n1.0\n5.209740 0.000000 0.000000\n0.000000 9.154103 0.000000\n0.000000 5.332436 14.337219\nSc V Se O\n4 4 8 32\ndirect\n0.804056 0.806204 0.610928 Sc\n0.695944 0.806204 0.110928 Sc\n0.195944 0.193796 0.389072 Sc\n0.304056 0.193796 0.889072 Sc\n0.355308 0.629971 0.515770 V\n0.144692 0.629971 0.015770 V\n0.644692 0.370029 0.484230 V\n0.855308 0.370029 0.984230 V\n0.706441 0.394474 0.695414 Se\n0.793559 0.394474 0.195414 Se\n0.293559 0.605526 0.304586 Se\n0.206441 0.605526 0.804586 Se\n0.303316 0.058329 0.629690 Se\n0.196684 0.058329 0.129690 Se\n0.696684 0.941671 0.370310 Se\n0.803316 0.941671 0.870310 Se\n0.594722 0.584518 0.626452 O\n0.905278 0.584518 0.126452 O\n0.405278 0.415482 0.373548 O\n0.094722 0.415482 0.873548 O\n0.723035 0.295332 0.616864 O\n0.776965 0.295332 0.116864 O\n0.276965 0.704668 0.383136 O\n0.223035 0.704668 0.883136 O\n0.432672 0.319835 0.753791 O\n0.067328 0.319835 0.253791 O\n0.567328 0.680165 0.246209 O\n0.932672 0.680165 0.746209 O\n0.487817 0.892235 0.664741 O\n0.012183 0.892235 0.164741 O\n0.512183 0.107765 0.335259 O\n0.987817 0.107765 0.835259 O\n0.018689 0.994881 0.600170 O\n0.481311 0.994881 0.100170 O\n0.981311 0.005119 0.399830 O\n0.518689 0.005119 0.899830 O\n0.416748 0.159229 0.515110 O\n0.083252 0.159229 0.015110 O\n0.583252 0.840771 0.484890 O\n0.916748 0.840771 0.984890 O\n0.287924 0.439947 0.540171 O\n0.212076 0.439947 0.040171 O\n0.712076 0.560053 0.459829 O\n0.787924 0.560053 0.959829 O\n0.107971 0.701573 0.559778 O\n0.392029 0.701573 0.059778 O\n0.892029 0.298427 0.440222 O\n0.607971 0.298427 0.940222 O\n",
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{
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"structure_string": "Li3 Cr4 Fe1 O8\n1.0\n2.965137 5.311135 0.000000\n-2.965137 5.311135 0.000000\n0.000000 3.148715 4.932698\nLi Cr Fe O\n3 4 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Fe\n0.746022 0.746022 0.768986 O\n0.738726 0.225316 0.769660 O\n0.225316 0.738726 0.769660 O\n0.230909 0.230909 0.780210 O\n0.769091 0.769091 0.219790 O\n0.774684 0.261274 0.230340 O\n0.261274 0.774684 0.230340 O\n0.253978 0.253978 0.231014 O\n",
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"elements": [
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],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.410438734374922,
"density_atomic": 0.10298485344275629,
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"formula_full": "Li3 Cr4 Fe1 O8",
"formula_reduced": "Li3Cr4FeO8",
"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
},
{
"id": "mp-778061",
"created_at": "2022-09-04T14:39:11.350138Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.076109 0.000000 0.000000\n0.000000 6.345477 0.000000\n0.000000 0.000000 10.754976\nLi Co Si O\n4 4 4 16\ndirect\n0.759565 0.007392 0.167809 Li\n0.759565 0.492608 0.667809 Li\n0.259565 0.507392 0.332191 Li\n0.259565 0.992608 0.832191 Li\n0.259418 0.235505 0.586694 Co\n0.259418 0.264495 0.086694 Co\n0.759418 0.735505 0.913306 Co\n0.759418 0.764495 0.413306 Co\n0.263145 0.009313 0.332193 Si\n0.263145 0.490687 0.832193 Si\n0.763145 0.509313 0.167807 Si\n0.763145 0.990687 0.667807 Si\n0.151691 0.043374 0.189158 O\n0.584560 0.978602 0.328558 O\n0.625787 0.206497 0.612255 O\n0.202174 0.222830 0.416413 O\n0.202174 0.277170 0.916413 O\n0.625787 0.293503 0.112255 O\n0.584560 0.521398 0.828558 O\n0.151691 0.456626 0.689158 O\n0.651691 0.543374 0.310842 O\n0.084560 0.478602 0.171442 O\n0.125787 0.706497 0.887745 O\n0.702174 0.722830 0.083587 O\n0.702174 0.777170 0.583587 O\n0.125787 0.793503 0.387745 O\n0.084560 0.021398 0.671442 O\n0.651691 0.956626 0.810842 O\n",
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"elements": [
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],
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"density_atomic": 0.08082642540026992,
"volume": 346.4213573882298,
"volume_molar": 7.450707773079236,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:34:37.121000Z",
"spacegroup": 33
},
{
"id": "mp-1017356",
"created_at": "2022-09-04T14:39:11.344663Z",
"structure_string": "Mg12 Si2 C2\n1.0\n3.728526 0.000000 0.000000\n0.000000 8.226952 0.000000\n0.000000 0.000000 9.581687\nMg Si C\n12 2 2\ndirect\n0.500000 0.257582 0.352159 Mg\n0.500000 0.742418 0.352159 Mg\n0.000000 0.174636 0.615442 Mg\n0.000000 0.825364 0.615442 Mg\n0.000000 0.000000 0.318185 Mg\n0.000000 0.000000 0.896937 Mg\n0.500000 0.757582 0.852159 Mg\n0.500000 0.242418 0.852159 Mg\n0.000000 0.674636 0.115442 Mg\n0.000000 0.325364 0.115442 Mg\n0.000000 0.500000 0.818185 Mg\n0.000000 0.500000 0.396937 Mg\n0.500000 0.000000 0.116005 Si\n0.500000 0.500000 0.616005 Si\n0.500000 0.000000 0.733666 C\n0.500000 0.500000 0.233666 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
"C"
],
"chemical_system": "C-Mg-Si",
"density": 2.100881550056877,
"density_atomic": 0.05443796267078742,
"volume": 293.91254218604223,
"volume_molar": 11.062391876086155,
"formula_full": "Mg12 Si2 C2",
"formula_reduced": "Mg6SiC",
"formula_anonymous": "ABC6",
"energy": -43.29031547,
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"updated_at": "2021-11-28T01:34:37.249000Z",
"spacegroup": 38
}
]
}