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{
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{
"id": "mp-759485",
"created_at": "2022-09-04T14:47:05.074098Z",
"structure_string": "Li2 Sb2 P8 O24\n1.0\n9.057517 0.000000 0.000000\n0.000000 7.023803 0.000000\n0.000000 0.536401 7.507907\nLi Sb P O\n2 2 8 24\ndirect\n0.981535 0.795125 0.803598 Li\n0.481535 0.204875 0.196402 Li\n0.627178 0.748793 0.280682 Sb\n0.127178 0.251207 0.719318 Sb\n0.634625 0.996504 0.579149 P\n0.434787 0.892161 0.882965 P\n0.265868 0.614141 0.409311 P\n0.618842 0.551250 0.913379 P\n0.118842 0.448750 0.086621 P\n0.765868 0.385859 0.590689 P\n0.934787 0.107839 0.117035 P\n0.134625 0.003496 0.420851 P\n0.056397 0.982406 0.235239 O\n0.472706 0.923480 0.076095 O\n0.032327 0.974720 0.581540 O\n0.285348 0.947488 0.815912 O\n0.253536 0.840612 0.411013 O\n0.715093 0.808463 0.568326 O\n0.473626 0.676370 0.839401 O\n0.741609 0.686465 0.952269 O\n0.216553 0.529830 0.588349 O\n0.149959 0.566778 0.259859 O\n0.068828 0.585262 0.938932 O\n0.424475 0.583716 0.353110 O\n0.924475 0.416284 0.646890 O\n0.568828 0.414738 0.061068 O\n0.649959 0.433222 0.740141 O\n0.716553 0.470170 0.411651 O\n0.241609 0.313535 0.047731 O\n0.973626 0.323630 0.160599 O\n0.215093 0.191537 0.431674 O\n0.753536 0.159388 0.588987 O\n0.785348 0.052512 0.184088 O\n0.532327 0.025280 0.418460 O\n0.972706 0.076520 0.923905 O\n0.556397 0.017594 0.764761 O\n",
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"formula_full": "Li2 Sb2 P8 O24",
"formula_reduced": "LiSb(PO3)4",
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"updated_at": "2021-11-28T01:37:54.374000Z",
"spacegroup": 4
},
{
"id": "mp-625367",
"created_at": "2022-09-04T14:47:05.096651Z",
"structure_string": "Lu2 H2 O4\n1.0\n3.566611 0.000000 0.000000\n0.000000 4.246580 0.000000\n0.000000 1.948974 5.484329\nLu H O\n2 2 4\ndirect\n0.766974 0.666371 0.187443 Lu\n0.266974 0.333629 0.812557 Lu\n0.827321 0.019601 0.591915 H\n0.327321 0.980399 0.408085 H\n0.767974 0.231522 0.055472 O\n0.267974 0.768478 0.944528 O\n0.762893 0.252829 0.564771 O\n0.262893 0.747171 0.435229 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.315129942028735,
"density_atomic": 0.09631001099637386,
"volume": 83.0650927897953,
"volume_molar": 6.252871012782605,
"formula_full": "Lu2 H2 O4",
"formula_reduced": "LuHO2",
"formula_anonymous": "ABC2",
"energy": -60.03762877,
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"updated_at": "2021-11-28T01:37:54.481000Z",
"spacegroup": 4
},
{
"id": "mp-562263",
"created_at": "2022-09-04T14:47:05.120842Z",
"structure_string": "Cs8 Pb4 O8\n1.0\n8.030255 0.000000 0.000000\n-4.003264 -7.321990 0.000000\n-3.703458 0.930982 -10.491429\nCs Pb O\n8 4 8\ndirect\n0.244227 0.738703 0.507261 Cs\n0.071479 0.062135 0.819450 Cs\n0.936380 0.450196 0.171389 Cs\n0.928521 0.937865 0.180550 Cs\n0.598733 0.567955 0.854768 Cs\n0.063620 0.549804 0.828611 Cs\n0.401267 0.432045 0.145232 Cs\n0.755773 0.261297 0.492739 Cs\n0.597573 0.058359 0.880889 Pb\n0.311258 0.306552 0.526944 Pb\n0.688742 0.693448 0.473056 Pb\n0.402427 0.941641 0.119111 Pb\n0.493774 0.183038 0.994022 O\n0.798380 0.591902 0.361294 O\n0.917830 0.208268 0.975788 O\n0.506226 0.816962 0.005978 O\n0.082170 0.791732 0.024212 O\n0.201620 0.408098 0.638706 O\n0.650794 0.486155 0.620603 O\n0.349206 0.513845 0.379397 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.03242178204028174,
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"formula_full": "Cs8 Pb4 O8",
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},
{
"id": "mp-1047343",
"created_at": "2022-09-04T14:47:05.129890Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n-3.076369 3.076369 4.169266\n3.076369 -3.076369 4.169266\n3.076369 3.076369 -4.169266\nMn Zn O\n4 2 8\ndirect\n0.375000 0.125000 0.750000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.625000 0.250000 Mn\n0.375000 0.625000 0.750000 Mn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.112478 0.872714 0.705324 O\n0.592846 0.887522 0.760236 O\n0.127286 0.832610 0.239764 O\n0.582610 0.842846 0.205324 O\n0.622714 0.417390 0.260236 O\n0.157154 0.362478 0.739764 O\n0.167390 0.407154 0.294676 O\n0.637522 0.377286 0.794676 O\n",
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"chemical_system": "Mn-O-Zn",
"density": 5.034935684069104,
"density_atomic": 0.08870162731889442,
"volume": 157.83250457929137,
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"formula_full": "Mn4 Zn2 O8",
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"formula_anonymous": "AB2C4",
"energy": -106.22241309,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.969000Z",
"spacegroup": 88
},
{
"id": "mp-625811",
"created_at": "2022-09-04T14:47:05.152429Z",
"structure_string": "V3 H4 O8\n1.0\n1.805234 8.937598 0.000000\n-1.805234 8.937598 0.000000\n0.000000 0.688212 5.930174\nV H O\n3 4 8\ndirect\n0.000000 0.000000 0.500000 V\n0.194009 0.194009 0.654811 V\n0.805991 0.805991 0.345189 V\n0.075268 0.075268 0.088033 H\n0.924732 0.924732 0.911967 H\n0.202878 0.202878 0.090600 H\n0.797123 0.797123 0.909400 H\n0.031849 0.031849 0.206136 O\n0.968151 0.968151 0.793864 O\n0.109040 0.109040 0.564725 O\n0.890960 0.890960 0.435275 O\n0.171024 0.171024 0.966160 O\n0.828976 0.828976 0.033840 O\n0.263399 0.263399 0.361492 O\n0.736601 0.736601 0.638508 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "H-O-V",
"density": 2.4718140351168136,
"density_atomic": 0.0783861809440674,
"volume": 191.3602604354877,
"volume_molar": 7.68265616141844,
"formula_full": "V3 H4 O8",
"formula_reduced": "V3(HO2)4",
"formula_anonymous": "A3B4C8",
"energy": -106.6498958,
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"updated_at": "2021-11-28T01:37:53.236000Z",
"spacegroup": 12
},
{
"id": "mp-10669",
"created_at": "2022-09-04T14:47:05.235092Z",
"structure_string": "Ba3 Al2 Ge2\n1.0\n-2.184105 2.579232 10.115395\n2.184105 -2.579232 10.115395\n2.184105 2.579232 -10.115395\nBa Al Ge\n3 2 2\ndirect\n0.816529 0.816529 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.183471 0.183471 0.000000 Ba\n0.435567 0.935567 0.500000 Al\n0.564433 0.064433 0.500000 Al\n0.365006 0.365006 0.000000 Ge\n0.634994 0.634994 0.000000 Ge\n",
"nsites": 7,
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"elements": [
"Ba",
"Al",
"Ge"
],
"chemical_system": "Al-Ba-Ge",
"density": 4.4528984588933636,
"density_atomic": 0.0307108106884258,
"volume": 227.93276514312726,
"volume_molar": 19.609188507256203,
"formula_full": "Ba3 Al2 Ge2",
"formula_reduced": "Ba3(AlGe)2",
"formula_anonymous": "A2B2C3",
"energy": -25.77165284,
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"updated_at": "2021-11-28T01:37:54.512000Z",
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{
"id": "mp-768676",
"created_at": "2022-09-04T14:47:05.292823Z",
"structure_string": "Li12 Cr12 Ni4 O32\n1.0\n5.846581 0.000000 0.000000\n0.000000 10.200182 0.000000\n0.000000 3.481928 9.704383\nLi Cr Ni O\n12 12 4 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.755016 0.750761 0.998068 Li\n0.244984 0.750761 0.998068 Li\n0.500000 0.500000 0.000000 Li\n0.755016 0.249239 0.001932 Li\n0.244984 0.249239 0.001932 Li\n0.000000 0.000000 0.500000 Li\n0.747855 0.749003 0.499397 Li\n0.252145 0.749003 0.499397 Li\n0.000000 0.500000 0.500000 Li\n0.747855 0.250997 0.500603 Li\n0.252145 0.250997 0.500603 Li\n0.749793 0.000507 0.750369 Cr\n0.250207 0.000507 0.750369 Cr\n0.500000 0.754111 0.744252 Cr\n0.751029 0.501149 0.749319 Cr\n0.248971 0.501149 0.749319 Cr\n0.500000 0.250960 0.751351 Cr\n0.749793 0.999493 0.249631 Cr\n0.250207 0.999493 0.249631 Cr\n0.500000 0.749040 0.248649 Cr\n0.751029 0.498851 0.250681 Cr\n0.248971 0.498851 0.250681 Cr\n0.500000 0.245889 0.255748 Cr\n0.000000 0.747324 0.754566 Ni\n0.000000 0.250668 0.748438 Ni\n0.000000 0.749332 0.251562 Ni\n0.000000 0.252676 0.245434 Ni\n0.000000 0.883063 0.866770 O\n0.500000 0.876752 0.856841 O\n0.266512 0.633049 0.855633 O\n0.733488 0.633049 0.855633 O\n0.000000 0.374840 0.856423 O\n0.500000 0.379787 0.863080 O\n0.250022 0.868449 0.643952 O\n0.749978 0.868449 0.643952 O\n0.240158 0.135161 0.854858 O\n0.759842 0.135161 0.854858 O\n0.500000 0.624706 0.639327 O\n0.000000 0.617808 0.635057 O\n0.241518 0.366191 0.644569 O\n0.758482 0.366191 0.644569 O\n0.500000 0.124693 0.642556 O\n0.000000 0.122419 0.636883 O\n0.000000 0.877581 0.363117 O\n0.500000 0.875307 0.357444 O\n0.241518 0.633809 0.355431 O\n0.758482 0.633809 0.355431 O\n0.000000 0.382192 0.364943 O\n0.500000 0.375294 0.360673 O\n0.240158 0.864839 0.145142 O\n0.759842 0.864839 0.145142 O\n0.250022 0.131551 0.356048 O\n0.749978 0.131551 0.356048 O\n0.500000 0.620213 0.136920 O\n0.000000 0.625160 0.143577 O\n0.266512 0.366951 0.144367 O\n0.733488 0.366951 0.144367 O\n0.500000 0.123248 0.143159 O\n0.000000 0.116937 0.133230 O\n",
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"volume": 578.7324311160847,
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"formula_full": "Li12 Cr12 Ni4 O32",
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"energy": -444.94634483,
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"spacegroup": 10
},
{
"id": "mp-643245",
"created_at": "2022-09-04T14:47:05.045174Z",
"structure_string": "K6 Mn2 H10\n1.0\n-3.828834 3.828834 5.811462\n3.828834 -3.828834 5.811462\n3.828834 3.828834 -5.811462\nK Mn H\n6 2 10\ndirect\n0.186346 0.686346 0.872691 K\n0.813654 0.313654 0.127309 K\n0.686346 0.813654 0.500000 K\n0.313654 0.186346 0.500000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.469638 0.969638 0.754938 H\n0.214700 0.714700 0.245062 H\n0.969638 0.214700 0.500000 H\n0.714700 0.469638 0.500000 H\n0.530362 0.030362 0.245062 H\n0.785300 0.285300 0.754938 H\n0.030362 0.785300 0.500000 H\n0.285300 0.530362 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
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"volume": 340.78342964506925,
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"formula_full": "K6 Mn2 H10",
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"energy": -62.09296666,
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{
"id": "mp-978099",
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"structure_string": "K6 Gd2 P4 O16\n1.0\n5.676130 0.000000 0.000000\n0.000000 7.514371 0.000000\n0.000000 0.233306 9.531768\nK Gd P O\n6 2 4 16\ndirect\n0.750000 0.636658 0.591985 K\n0.250000 0.363342 0.408015 K\n0.750000 0.493399 0.189425 K\n0.250000 0.506601 0.810575 K\n0.250000 0.800849 0.082685 K\n0.750000 0.199151 0.917315 K\n0.750000 0.993830 0.291733 Gd\n0.250000 0.006170 0.708267 Gd\n0.750000 0.768951 0.910862 P\n0.250000 0.231049 0.089138 P\n0.750000 0.189921 0.572312 P\n0.250000 0.810079 0.427688 P\n0.750000 0.825156 0.067415 O\n0.250000 0.174844 0.932585 O\n0.750000 0.565427 0.897813 O\n0.250000 0.434573 0.102187 O\n0.025883 0.151616 0.163603 O\n0.525883 0.848384 0.836397 O\n0.974117 0.848384 0.836397 O\n0.474117 0.151616 0.163603 O\n0.750000 0.282542 0.423691 O\n0.250000 0.717458 0.576309 O\n0.525817 0.244057 0.656310 O\n0.025817 0.755943 0.343690 O\n0.474183 0.755943 0.343690 O\n0.974183 0.244057 0.656310 O\n0.750000 0.986746 0.546836 O\n0.250000 0.013254 0.453164 O\n",
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{
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"structure_string": "Cs3 Li3 H12 N6\n1.0\n3.251377 -5.631551 0.000000\n3.251377 5.631551 0.000000\n0.000000 0.000000 8.510759\nCs Li H N\n3 3 12 6\ndirect\n0.500000 0.500000 0.833333 Cs\n0.500000 0.000000 0.500000 Cs\n0.000000 0.500000 0.166667 Cs\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.666667 Li\n0.394051 0.088171 0.121344 H\n0.911829 0.305880 0.788011 H\n0.694120 0.605949 0.454677 H\n0.605949 0.911829 0.121344 H\n0.088171 0.694120 0.788011 H\n0.305880 0.394051 0.454677 H\n0.088171 0.394051 0.545323 H\n0.305880 0.911829 0.878656 H\n0.605949 0.694120 0.211989 H\n0.911829 0.605949 0.545323 H\n0.694120 0.088171 0.878656 H\n0.394051 0.305880 0.211989 H\n0.140602 0.859398 0.833333 N\n0.140602 0.281204 0.500000 N\n0.718796 0.859398 0.166667 N\n0.859398 0.140602 0.833333 N\n0.859398 0.718796 0.500000 N\n0.281204 0.140602 0.166667 N\n",
"nsites": 24,
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"elements": [
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"H",
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],
"chemical_system": "Cs-H-Li-N",
"density": 2.7474601197899617,
"density_atomic": 0.0770047654877075,
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"volume_molar": 7.820478020884735,
"formula_full": "Cs3 Li3 H12 N6",
"formula_reduced": "CsLi(H2N)2",
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"band_gap": 1.997,
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"updated_at": "2021-11-28T01:37:50.335000Z",
"spacegroup": 180
},
{
"id": "mp-1379512",
"created_at": "2022-09-04T14:47:05.523490Z",
"structure_string": "Ca4 Co2 Sb2 O12\n1.0\n7.687071 0.000000 0.000000\n0.000000 5.505765 0.000000\n0.000000 0.008232 5.665315\nCa Co Sb O\n4 2 2 12\ndirect\n0.250000 0.481013 0.433557 Ca\n0.750000 0.518987 0.566443 Ca\n0.250000 0.002321 0.956181 Ca\n0.750000 0.997679 0.043819 Ca\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.547215 0.705803 0.306494 O\n0.950552 0.810034 0.793657 O\n0.047215 0.294197 0.693506 O\n0.450552 0.189966 0.206343 O\n0.549448 0.810034 0.793657 O\n0.049448 0.189966 0.206343 O\n0.750000 0.107703 0.463647 O\n0.952785 0.705803 0.306494 O\n0.250000 0.575771 0.024182 O\n0.452785 0.294197 0.693506 O\n0.250000 0.892297 0.536353 O\n0.750000 0.424229 0.975818 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Co-O-Sb",
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"density_atomic": 0.08341177639867275,
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"formula_full": "Ca4 Co2 Sb2 O12",
"formula_reduced": "Ca2CoSbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "mp-758092",
"created_at": "2022-09-04T14:47:05.548761Z",
"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",
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],
"chemical_system": "Co-Li-O-P",
"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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"total_magnetization": 8.14e-05,
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"updated_at": "2021-11-28T01:37:56.079000Z",
"spacegroup": 62
}
]
}