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{
"id": "mp-1523351",
"created_at": "2022-09-04T14:47:06.424081Z",
"structure_string": "Ba2 Y2 Sn2 Sb2 O12\n1.0\n5.921632 0.000000 0.000000\n0.000000 5.921632 0.000000\n-0.000000 0.000000 8.519607\nBa Y Sn Sb O\n2 2 2 2 12\ndirect\n0.000000 0.500000 0.250000 Ba\n0.500000 -0.000000 0.750000 Ba\n-0.000000 -0.000000 0.500000 Y\n0.500000 0.500000 -0.000000 Y\n0.500000 -0.000000 0.250000 Sn\n-0.000000 0.500000 0.750000 Sn\n0.000000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.237051 O\n0.500000 0.500000 0.262949 O\n-0.000000 -0.000000 0.762949 O\n0.500000 0.500000 0.737051 O\n0.282849 0.188110 0.011935 O\n0.717151 0.811890 0.011935 O\n0.811890 0.282849 0.988065 O\n0.188110 0.717151 0.988065 O\n0.782849 0.311890 0.511935 O\n0.217151 0.688110 0.511935 O\n0.311890 0.217151 0.488065 O\n0.688110 0.782849 0.488065 O\n",
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{
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"structure_string": "Li4 Co4 P4 O16\n1.0\n0.002173 0.000739 4.961534\n9.756998 -0.006719 0.004120\n-0.004231 6.181121 0.000883\nLi Co P O\n4 4 4 16\ndirect\n0.000446 0.000133 0.999249 Li\n0.000566 0.999723 0.500472 Li\n0.499722 0.499792 0.000056 Li\n0.500170 0.499994 0.499934 Li\n0.030605 0.663178 0.750010 Co\n0.530984 0.837171 0.250206 Co\n0.469410 0.162446 0.748608 Co\n0.968958 0.337395 0.250382 Co\n0.458648 0.177499 0.249229 P\n0.958645 0.322446 0.750656 P\n0.041622 0.677242 0.250008 P\n0.541209 0.822908 0.750138 P\n0.769774 0.157334 0.250005 O\n0.269611 0.342572 0.750778 O\n0.730516 0.656837 0.250001 O\n0.229949 0.843567 0.750241 O\n0.880967 0.165953 0.750556 O\n0.380329 0.333950 0.250096 O\n0.618713 0.666284 0.749452 O\n0.119211 0.833742 0.250417 O\n0.334417 0.108622 0.045735 O\n0.333389 0.108410 0.452215 O\n0.833435 0.391558 0.953873 O\n0.833635 0.391228 0.547366 O\n0.166513 0.608313 0.046484 O\n0.166260 0.608107 0.453143 O\n0.665894 0.892068 0.547173 O\n0.666401 0.891528 0.953518 O\n",
"nsites": 28,
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"elements": [
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"P",
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],
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"density": 3.57041763588596,
"density_atomic": 0.09357479677169764,
"volume": 299.22587027695045,
"volume_molar": 6.435643963718914,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -201.79618375,
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"spacegroup": 62
},
{
"id": "mp-29835",
"created_at": "2022-09-04T14:47:02.125050Z",
"structure_string": "K8 Sn4 Te12\n1.0\n4.396131 -11.713516 0.000000\n4.396131 11.713516 0.000000\n0.000000 0.000000 8.837833\nK Sn Te\n8 4 12\ndirect\n0.077780 0.922220 0.000000 K\n0.422220 0.577780 0.500000 K\n0.922220 0.077780 0.000000 K\n0.577780 0.422220 0.500000 K\n0.234827 0.765173 0.000000 K\n0.734827 0.265173 0.500000 K\n0.265173 0.734827 0.500000 K\n0.765173 0.234827 0.000000 K\n0.415698 0.584302 0.000000 Sn\n0.084302 0.915698 0.500000 Sn\n0.584302 0.415698 0.000000 Sn\n0.915698 0.084302 0.500000 Sn\n0.335713 0.036832 0.686120 Te\n0.536832 0.835713 0.813880 Te\n0.164287 0.463168 0.186120 Te\n0.963168 0.664287 0.313880 Te\n0.664287 0.963168 0.313880 Te\n0.463168 0.164287 0.186120 Te\n0.835713 0.536832 0.813880 Te\n0.036832 0.335713 0.686120 Te\n0.832293 0.832293 0.667899 Te\n0.332293 0.332293 0.832101 Te\n0.667707 0.667707 0.167899 Te\n0.167707 0.167707 0.332101 Te\n",
"nsites": 24,
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"elements": [
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"density": 4.230421557631976,
"density_atomic": 0.02636802213706269,
"volume": 910.1934106110214,
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"formula_full": "K8 Sn4 Te12",
"formula_reduced": "K2SnTe3",
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"spacegroup": 64
},
{
"id": "mp-35785",
"created_at": "2022-09-04T14:46:58.203447Z",
"structure_string": "Y4 Cd2 S8\n1.0\n0.000000 5.656991 5.656991\n5.656991 0.000000 5.656991\n5.656991 5.656991 0.000000\nY Cd S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.125000 0.125000 0.125000 Y\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.367688 0.367688 0.367688 S\n0.882312 0.353063 0.882312 S\n0.353063 0.882312 0.882312 S\n0.367688 0.367688 0.896937 S\n0.882312 0.882312 0.353063 S\n0.896937 0.367688 0.367688 S\n0.882312 0.882312 0.882312 S\n0.367688 0.896937 0.367688 S\n",
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"elements": [
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"density": 3.83857599542652,
"density_atomic": 0.03866709777795574,
"volume": 362.0649286997033,
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"formula_full": "Y4 Cd2 S8",
"formula_reduced": "Y2CdS4",
"formula_anonymous": "AB2C4",
"energy": -88.16840229,
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"updated_at": "2021-11-28T01:37:46.721000Z",
"spacegroup": 227
},
{
"id": "mp-1205684",
"created_at": "2022-09-04T14:47:01.601920Z",
"structure_string": "K1 Sc1 Tl2 F6\n1.0\n0.000000 4.584972 4.584972\n4.584972 0.000000 4.584972\n4.584972 4.584972 0.000000\nK Sc Tl F\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.778253 0.221747 0.221747 F\n0.221747 0.778253 0.778253 F\n0.221747 0.778253 0.221747 F\n0.778253 0.221747 0.778253 F\n0.221747 0.221747 0.778253 F\n0.778253 0.778253 0.221747 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.227122146071305,
"density_atomic": 0.05187521872655966,
"volume": 192.77027153776774,
"volume_molar": 11.608897095438591,
"formula_full": "K1 Sc1 Tl2 F6",
"formula_reduced": "KScTl2F6",
"formula_anonymous": "ABC2D6",
"energy": -54.99072062,
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"updated_at": "2021-11-28T01:37:51.415000Z",
"spacegroup": 225
},
{
"id": "mp-755319",
"created_at": "2022-09-04T14:47:05.932677Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n2.078991 2.716146 -3.999779\n1.965514 -7.769593 -4.056874\n-6.019550 -0.045734 0.033683\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.409154 0.034834 0.676122 Li\n0.090804 0.465253 0.323945 Li\n0.903203 0.532217 0.671151 Li\n0.596637 0.967819 0.328537 Li\n0.044973 0.795157 0.235815 Mn\n0.455185 0.704721 0.764248 Mn\n0.953057 0.211060 0.765882 Fe\n0.545532 0.288556 0.233223 Fe\n0.441038 0.364590 0.740861 B\n0.059061 0.135462 0.259429 B\n0.945735 0.869208 0.737669 B\n0.554563 0.630745 0.262402 B\n0.371606 0.242987 0.825968 O\n0.128471 0.256955 0.173955 O\n0.271851 0.480777 0.701709 O\n0.228057 0.019199 0.298330 O\n0.173856 0.865924 0.675724 O\n0.326405 0.634030 0.324368 O\n0.675342 0.363237 0.686190 O\n0.824988 0.137140 0.314359 O\n0.879605 0.746926 0.824075 O\n0.620467 0.753143 0.175982 O\n0.779925 0.987272 0.704995 O\n0.720487 0.512790 0.295061 O\n",
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"elements": [
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],
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"density": 3.1848454740696774,
"density_atomic": 0.09499413094604751,
"volume": 252.64718736814325,
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"formula_full": "Li4 Mn2 Fe2 B4 O12",
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"spacegroup": 2
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{
"id": "mp-37605",
"created_at": "2022-09-04T14:46:58.217699Z",
"structure_string": "Li2 Nd2 Se4\n1.0\n-2.939118 2.939118 5.909691\n2.939118 -2.939118 5.909691\n2.939118 2.939118 -5.909691\nLi Nd Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Nd\n0.750037 0.750037 0.000000 Se\n0.500037 0.000037 0.500000 Se\n0.249963 0.249963 0.000000 Se\n0.999963 0.499963 0.500000 Se\n",
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"formula_full": "Li2 Nd2 Se4",
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"spacegroup": 141
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{
"id": "mp-1216330",
"created_at": "2022-09-04T14:47:01.611884Z",
"structure_string": "V2 Fe2 Sb2 O12\n1.0\n4.637621 -0.000803 0.000005\n-0.000804 4.637511 -0.000002\n0.000009 -0.000003 9.264417\nV Fe Sb O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000849 V\n0.500000 0.499999 0.501035 V\n0.500005 0.500001 0.168786 Fe\n0.000001 0.000001 0.668802 Fe\n0.500000 0.500000 0.833767 Sb\n0.000000 0.000000 0.333570 Sb\n0.191526 0.808471 0.163466 O\n0.808472 0.191528 0.163467 O\n0.307755 0.307754 0.663846 O\n0.692243 0.692247 0.663846 O\n0.202164 0.797851 0.498059 O\n0.797835 0.202150 0.498058 O\n0.297730 0.297730 0.997907 O\n0.702269 0.702269 0.997907 O\n0.194068 0.805930 0.836874 O\n0.805932 0.194069 0.836874 O\n0.306104 0.306097 0.336443 O\n0.693896 0.693903 0.336443 O\n",
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"formula_full": "V2 Fe2 Sb2 O12",
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"formula_anonymous": "ABCD6",
"energy": -139.80170067,
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{
"id": "mp-1099627",
"created_at": "2022-09-04T14:47:04.678511Z",
"structure_string": "La4 Mn4 O10\n1.0\n0.001615 0.000800 5.769177\n5.937659 0.000943 0.001667\n-2.966774 7.868019 2.884849\nLa Mn O\n4 4 10\ndirect\n0.369413 0.126894 0.224730 La\n0.595034 0.872680 0.775400 La\n0.870287 0.597421 0.224577 La\n0.094081 0.402311 0.775365 La\n0.217285 0.796307 0.500251 Mn\n0.000234 0.999236 0.998950 Mn\n0.499432 0.500203 0.000947 Mn\n0.716281 0.201979 0.499872 Mn\n0.354735 0.130111 0.500014 O\n0.854994 0.869825 0.499936 O\n0.268229 0.234476 0.944891 O\n0.212892 0.766313 0.055608 O\n0.768563 0.210604 0.944222 O\n0.713168 0.789463 0.055111 O\n0.932268 0.248506 0.283091 O\n0.214063 0.752945 0.717673 O\n0.431565 0.535141 0.282406 O\n0.715472 0.465586 0.716957 O\n",
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"volume": 269.52459928476827,
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"formula_full": "La4 Mn4 O10",
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{
"id": "mp-866198",
"created_at": "2022-09-04T14:47:05.578485Z",
"structure_string": "Li2 Y2 Mo4 O16\n1.0\n5.048304 0.000000 0.000000\n-2.350873 6.325275 0.000000\n-1.884338 -2.191987 9.473498\nLi Y Mo O\n2 2 4 16\ndirect\n0.318384 0.164883 0.950797 Li\n0.681616 0.835117 0.049203 Li\n0.191322 0.315767 0.567019 Y\n0.808678 0.684233 0.432981 Y\n0.948522 0.610217 0.812082 Mo\n0.051478 0.389783 0.187918 Mo\n0.442338 0.069876 0.299393 Mo\n0.557662 0.930124 0.700607 Mo\n0.041668 0.380619 0.764071 O\n0.958332 0.619381 0.235929 O\n0.306835 0.830226 0.883323 O\n0.693165 0.169774 0.116677 O\n0.666681 0.579024 0.642761 O\n0.333319 0.420976 0.357239 O\n0.162619 0.055754 0.151331 O\n0.837381 0.944246 0.848669 O\n0.562776 0.852207 0.269463 O\n0.437224 0.147793 0.730537 O\n0.763064 0.567430 0.943624 O\n0.236936 0.432570 0.056376 O\n0.787019 0.310424 0.402216 O\n0.212981 0.689576 0.597784 O\n0.228313 0.016875 0.431251 O\n0.771687 0.983125 0.568749 O\n",
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{
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"elements": [
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],
"chemical_system": "Cl-Cs-Lu-Rb",
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"formula_full": "Cs1 Rb2 Lu1 Cl6",
"formula_reduced": "CsRb2LuCl6",
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"updated_at": "2021-11-28T01:37:47.461000Z",
"spacegroup": 225
},
{
"id": "mp-1212432",
"created_at": "2022-09-04T14:47:01.732199Z",
"structure_string": "K16 Te32 O92\n1.0\n7.409284 0.000000 0.000000\n0.000000 14.864498 0.000000\n0.000000 0.000000 20.003829\nK Te O\n16 32 92\ndirect\n0.750000 0.248482 0.929019 K\n0.250000 0.751518 0.070981 K\n0.750000 0.251518 0.429019 K\n0.250000 0.748482 0.570981 K\n0.250000 0.994747 0.685257 K\n0.750000 0.005253 0.314743 K\n0.250000 0.505253 0.185257 K\n0.750000 0.494747 0.814743 K\n0.250000 0.240775 0.562211 K\n0.750000 0.759225 0.437789 K\n0.250000 0.259225 0.062211 K\n0.750000 0.740775 0.937789 K\n0.250000 0.498937 0.672449 K\n0.750000 0.501063 0.327551 K\n0.250000 0.001063 0.172449 K\n0.750000 0.998937 0.827551 K\n0.250000 0.375338 0.864423 Te\n0.750000 0.624662 0.135577 Te\n0.250000 0.124662 0.364423 Te\n0.750000 0.875338 0.635577 Te\n0.001458 0.237338 0.743802 Te\n0.501458 0.762662 0.256198 Te\n0.001458 0.262662 0.243802 Te\n0.501458 0.737338 0.756198 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.250000 0.117280 0.871749 Te\n0.750000 0.882720 0.128251 Te\n0.250000 0.382720 0.371749 Te\n0.750000 0.617280 0.628251 Te\n0.750000 0.127578 0.608325 Te\n0.250000 0.872422 0.391675 Te\n0.750000 0.372422 0.108325 Te\n0.250000 0.627578 0.891675 Te\n0.498542 0.237338 0.743802 Te\n0.998542 0.762662 0.256198 Te\n0.498542 0.262662 0.243802 Te\n0.998542 0.737338 0.756198 Te\n0.750000 0.371470 0.622917 Te\n0.250000 0.628530 0.377083 Te\n0.750000 0.128530 0.122917 Te\n0.250000 0.871470 0.877083 Te\n0.563906 0.394526 0.557796 O\n0.063906 0.605474 0.442204 O\n0.563906 0.105474 0.057796 O\n0.063906 0.894526 0.942204 O\n0.452045 0.452270 0.910824 O\n0.952045 0.547730 0.089176 O\n0.452045 0.047730 0.410824 O\n0.952045 0.952270 0.589176 O\n0.564395 0.347757 0.687779 O\n0.064395 0.652243 0.312221 O\n0.564395 0.152243 0.187779 O\n0.064395 0.847757 0.812221 O\n0.250000 0.278674 0.922887 O\n0.750000 0.721326 0.077113 O\n0.250000 0.221326 0.422887 O\n0.750000 0.778674 0.577113 O\n0.935605 0.347757 0.687779 O\n0.435605 0.652243 0.312221 O\n0.935605 0.152243 0.187779 O\n0.435605 0.847757 0.812221 O\n0.994070 0.160763 0.666815 O\n0.494070 0.839237 0.333185 O\n0.994070 0.339237 0.166815 O\n0.494070 0.660763 0.833185 O\n0.250000 0.026844 0.532014 O\n0.750000 0.973156 0.467986 O\n0.250000 0.473156 0.032014 O\n0.750000 0.526844 0.967986 O\n0.750000 0.203900 0.765380 O\n0.250000 0.796100 0.234620 O\n0.750000 0.296100 0.265380 O\n0.250000 0.703900 0.734620 O\n0.505930 0.160763 0.666815 O\n0.005930 0.839237 0.333185 O\n0.505930 0.339237 0.166815 O\n0.005930 0.660763 0.833185 O\n0.500180 0.319828 0.817887 O\n0.000180 0.680172 0.182113 O\n0.500180 0.180172 0.317887 O\n0.000180 0.819828 0.682113 O\n0.480229 0.924858 0.075553 O\n0.980229 0.075142 0.924447 O\n0.480229 0.575142 0.575553 O\n0.980229 0.424858 0.424447 O\n0.936094 0.394526 0.557796 O\n0.436094 0.605474 0.442204 O\n0.936094 0.105474 0.057796 O\n0.436094 0.894526 0.942204 O\n0.250000 0.454886 0.509804 O\n0.750000 0.545114 0.490196 O\n0.250000 0.045114 0.009804 O\n0.750000 0.954886 0.990196 O\n0.750000 0.491585 0.661955 O\n0.250000 0.508415 0.338045 O\n0.750000 0.008415 0.161955 O\n0.250000 0.991585 0.838045 O\n0.750000 0.252470 0.580417 O\n0.250000 0.747530 0.419583 O\n0.750000 0.247530 0.080417 O\n0.250000 0.752470 0.919583 O\n0.437315 0.135239 0.798268 O\n0.937315 0.864761 0.201732 O\n0.437315 0.364761 0.298268 O\n0.937315 0.635239 0.701732 O\n0.562685 0.635239 0.701732 O\n0.062685 0.364761 0.298268 O\n0.562685 0.864761 0.201732 O\n0.062685 0.135239 0.798268 O\n0.937247 0.119815 0.532078 O\n0.437247 0.880185 0.467922 O\n0.937247 0.380185 0.032078 O\n0.437247 0.619815 0.967922 O\n0.250000 0.275605 0.719765 O\n0.750000 0.724395 0.280235 O\n0.250000 0.224395 0.219765 O\n0.750000 0.775605 0.780235 O\n0.499820 0.819828 0.682113 O\n0.999820 0.180172 0.317887 O\n0.499820 0.680172 0.182113 O\n0.999820 0.319828 0.817887 O\n0.562753 0.119815 0.532078 O\n0.062753 0.880185 0.467922 O\n0.562753 0.380185 0.032078 O\n0.062753 0.619815 0.967922 O\n0.519771 0.075142 0.924447 O\n0.019771 0.924858 0.075553 O\n0.519771 0.424858 0.424447 O\n0.019771 0.575142 0.575553 O\n0.547955 0.952270 0.589176 O\n0.047955 0.047730 0.410824 O\n0.547955 0.547730 0.089176 O\n0.047955 0.452270 0.910824 O\n",
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"elements": [
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],
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"formula_full": "K16 Te32 O92",
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}
]
}