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{
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{
"id": "mp-23475",
"created_at": "2022-09-04T14:39:23.456764Z",
"structure_string": "Rb2 Pb1 Cl6\n1.0\n0.000000 5.259865 5.259865\n5.259865 0.000000 5.259865\n5.259865 5.259865 0.000000\nRb Pb Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Pb\n0.755771 0.244229 0.755771 Cl\n0.244229 0.244229 0.755771 Cl\n0.755771 0.755771 0.244229 Cl\n0.244229 0.755771 0.244229 Cl\n0.244229 0.755771 0.755771 Cl\n0.755771 0.244229 0.244229 Cl\n",
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{
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"structure_string": "Mn4 P10 O30\n1.0\n8.550712 0.000000 0.000000\n0.000000 5.404366 0.000000\n0.000000 4.347989 12.922828\nMn P O\n4 10 30\ndirect\n0.718180 0.905108 0.954684 Mn\n0.281820 0.905108 0.454684 Mn\n0.718180 0.094892 0.545316 Mn\n0.281820 0.094892 0.045316 Mn\n0.058307 0.000000 0.250000 P\n0.941693 0.000000 0.750000 P\n0.174461 0.305354 0.591860 P\n0.490957 0.465370 0.640032 P\n0.174461 0.694646 0.908140 P\n0.825539 0.305354 0.091860 P\n0.509043 0.465370 0.140032 P\n0.825539 0.694646 0.408140 P\n0.490957 0.534630 0.859968 P\n0.509043 0.534630 0.359968 P\n0.658845 0.716343 0.348602 O\n0.631872 0.695404 0.868292 O\n0.854793 0.094413 0.827844 O\n0.341155 0.716343 0.848602 O\n0.059233 0.767781 0.810022 O\n0.854793 0.905587 0.672156 O\n0.940767 0.232219 0.189978 O\n0.940767 0.767781 0.310022 O\n0.145207 0.094413 0.327844 O\n0.528960 0.734072 0.060564 O\n0.498200 0.500000 0.250000 O\n0.824139 0.900792 0.459564 O\n0.145207 0.905587 0.172156 O\n0.854968 0.414804 0.468788 O\n0.341155 0.283657 0.651398 O\n0.631872 0.304596 0.631708 O\n0.528960 0.265928 0.439436 O\n0.824139 0.099208 0.040436 O\n0.368128 0.695404 0.368292 O\n0.145032 0.585196 0.531212 O\n0.145032 0.414804 0.968788 O\n0.658845 0.283657 0.151398 O\n0.854968 0.585196 0.031212 O\n0.471040 0.265928 0.939436 O\n0.059233 0.232219 0.689978 O\n0.175861 0.099208 0.540436 O\n0.501800 0.500000 0.750000 O\n0.175861 0.900792 0.959564 O\n0.471040 0.734072 0.560564 O\n0.368128 0.304596 0.131708 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Mn-O-P",
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"density_atomic": 0.0736797392729406,
"volume": 597.1790947441546,
"volume_molar": 8.173401289724262,
"formula_full": "Mn4 P10 O30",
"formula_reduced": "Mn2(PO3)5",
"formula_anonymous": "A2B5C15",
"energy": -349.37245337,
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"updated_at": "2021-11-28T01:34:35.390000Z",
"spacegroup": 13
},
{
"id": "mp-764507",
"created_at": "2022-09-04T14:39:08.211186Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.229282 0.000000 0.000000\n0.117173 9.136873 0.000000\n0.242052 0.215081 10.093508\nLi Fe B O\n5 8 8 24\ndirect\n0.150934 0.173034 0.652871 Li\n0.330512 0.330120 0.404723 Li\n0.326943 0.324580 0.919325 Li\n0.825464 0.826309 0.415818 Li\n0.830204 0.825694 0.915436 Li\n0.174224 0.826944 0.632608 Fe\n0.165408 0.504848 0.132973 Fe\n0.323811 0.999107 0.881333 Fe\n0.350690 0.658048 0.376456 Fe\n0.658430 0.348822 0.630496 Fe\n0.666132 0.003913 0.134401 Fe\n0.846117 0.163883 0.377311 Fe\n0.815509 0.505588 0.878748 Fe\n0.153187 0.497176 0.624787 B\n0.168014 0.832950 0.127467 B\n0.338087 0.997521 0.382905 B\n0.330235 0.667357 0.879862 B\n0.673093 0.003390 0.626412 B\n0.667965 0.332683 0.125859 B\n0.835916 0.498306 0.373614 B\n0.824848 0.167858 0.877511 B\n0.098161 0.483056 0.334225 O\n0.088905 0.171342 0.858127 O\n0.177991 0.788379 0.834395 O\n0.210194 0.869252 0.423417 O\n0.221228 0.130580 0.387527 O\n0.203726 0.540436 0.923614 O\n0.283563 0.365985 0.605851 O\n0.324677 0.949149 0.090065 O\n0.267548 0.629315 0.586430 O\n0.274888 0.701259 0.167760 O\n0.407300 0.347772 0.118017 O\n0.409201 0.995506 0.660724 O\n0.596919 0.983982 0.339244 O\n0.586689 0.680038 0.881707 O\n0.674568 0.290053 0.851134 O\n0.702376 0.372263 0.409008 O\n0.725387 0.633271 0.377481 O\n0.707686 0.037364 0.922215 O\n0.825509 0.447859 0.090147 O\n0.817347 0.876505 0.620232 O\n0.783969 0.136099 0.595322 O\n0.775964 0.199423 0.165214 O\n0.908526 0.848697 0.116650 O\n0.909549 0.498192 0.675752 O\n",
"nsites": 45,
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"elements": [
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"B",
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],
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"density_atomic": 0.0933105460941877,
"volume": 482.26060058181406,
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"formula_full": "Li5 Fe8 B8 O24",
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"spacegroup": 1
},
{
"id": "mp-1047200",
"created_at": "2022-09-04T14:39:23.895653Z",
"structure_string": "V1 Zn2 W1 O6\n1.0\n4.925296 -2.649734 0.000000\n4.925296 2.649734 0.000000\n3.499780 0.000000 4.362473\nV Zn W O\n1 2 1 6\ndirect\n0.496319 0.496319 0.496319 V\n0.778389 0.778389 0.778389 Zn\n0.252955 0.252955 0.252955 Zn\n0.999828 0.999828 0.999828 W\n0.624646 0.220346 0.895462 O\n0.369464 0.759797 0.096853 O\n0.096853 0.369464 0.759797 O\n0.759797 0.096853 0.369464 O\n0.220346 0.895462 0.624646 O\n0.895462 0.624646 0.220346 O\n",
"nsites": 10,
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"elements": [
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"Zn",
"W",
"O"
],
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"density": 6.731528334532657,
"density_atomic": 0.0878218614474114,
"volume": 113.86686452766774,
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"formula_full": "V1 Zn2 W1 O6",
"formula_reduced": "VZn2WO6",
"formula_anonymous": "ABC2D6",
"energy": -74.302459,
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"updated_at": "2021-11-28T01:34:24.517000Z",
"spacegroup": 146
},
{
"id": "mp-1207825",
"created_at": "2022-09-04T14:39:23.650551Z",
"structure_string": "Y16 Mg4 Ni4\n1.0\n0.000000 6.832890 6.832890\n6.832890 0.000000 6.832890\n6.832890 6.832890 0.000000\nY Mg Ni\n16 4 4\ndirect\n0.061766 0.438234 0.438234 Y\n0.438234 0.061766 0.061766 Y\n0.438234 0.061766 0.438234 Y\n0.061766 0.438234 0.061766 Y\n0.438234 0.438234 0.061766 Y\n0.061766 0.061766 0.438234 Y\n0.184055 0.815945 0.815945 Y\n0.815945 0.184055 0.184055 Y\n0.815945 0.184055 0.815945 Y\n0.184055 0.815945 0.184055 Y\n0.815945 0.815945 0.184055 Y\n0.184055 0.184055 0.815945 Y\n0.596286 0.596286 0.596286 Y\n0.596286 0.596286 0.211142 Y\n0.596286 0.211142 0.596286 Y\n0.211142 0.596286 0.596286 Y\n0.829927 0.829927 0.829927 Mg\n0.829927 0.829927 0.510219 Mg\n0.829927 0.510219 0.829927 Mg\n0.510219 0.829927 0.829927 Mg\n0.391283 0.391283 0.391283 Ni\n0.391283 0.391283 0.826150 Ni\n0.391283 0.826150 0.391283 Ni\n0.826150 0.391283 0.391283 Ni\n",
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"formula_full": "Y16 Mg4 Ni4",
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"spacegroup": 216
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{
"id": "mp-1234793",
"created_at": "2022-09-04T14:39:23.662335Z",
"structure_string": "Mg1 V6 H6 O18\n1.0\n5.084042 -0.000289 -0.823387\n-0.000838 8.655948 0.000455\n-0.479161 0.000258 7.699827\nMg V H O\n1 6 6 18\ndirect\n0.720416 0.747010 0.511408 Mg\n0.441251 0.443682 0.189079 V\n0.515879 0.956638 0.824974 V\n0.515958 0.537224 0.824953 V\n0.441138 0.050268 0.189091 V\n0.940900 0.246919 0.097757 V\n0.024876 0.746903 0.910805 V\n0.057655 0.155641 0.597809 H\n0.801526 0.246919 0.448569 H\n0.057640 0.338216 0.597807 H\n0.062592 0.656201 0.333582 H\n0.253002 0.746905 0.610302 H\n0.063332 0.838954 0.334428 H\n0.670027 0.408354 0.004316 O\n0.299729 0.913279 0.997076 O\n0.299757 0.580534 0.997058 O\n0.669842 0.085521 0.004316 O\n0.144304 0.410251 0.255228 O\n0.797581 0.893781 0.736878 O\n0.797655 0.600114 0.736791 O\n0.144104 0.083537 0.255326 O\n0.621336 0.246958 0.270536 O\n0.333079 0.746933 0.740367 O\n0.159695 0.246818 0.968229 O\n0.839836 0.746729 0.060677 O\n0.600221 0.566652 0.344612 O\n0.329642 0.055425 0.662515 O\n0.329698 0.438444 0.662545 O\n0.600053 0.927332 0.344690 O\n0.930980 0.246909 0.576415 O\n0.073794 0.747327 0.411859 O\n",
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"formula_full": "Mg1 V6 H6 O18",
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{
"id": "mp-1192419",
"created_at": "2022-09-04T14:39:23.649691Z",
"structure_string": "Cs4 H4 S4 O16\n1.0\n6.017357 0.000000 0.000000\n0.000000 8.503310 0.000000\n0.000000 5.720878 9.767581\nCs H S O\n4 4 4 16\ndirect\n0.242406 0.712256 0.651321 Cs\n0.742406 0.287744 0.848679 Cs\n0.757594 0.287744 0.348679 Cs\n0.257594 0.712256 0.151321 Cs\n0.988143 0.967881 0.779661 H\n0.488143 0.032119 0.720339 H\n0.011857 0.032119 0.220339 H\n0.511857 0.967881 0.279661 H\n0.737028 0.756791 0.895520 S\n0.237028 0.243209 0.604480 S\n0.262972 0.243209 0.104480 S\n0.762972 0.756791 0.395520 S\n0.748094 0.700658 0.793090 O\n0.248094 0.299342 0.706910 O\n0.251906 0.299342 0.206910 O\n0.751906 0.700658 0.293090 O\n0.742915 0.610910 0.037875 O\n0.242915 0.389090 0.462125 O\n0.257085 0.389090 0.962125 O\n0.757085 0.610910 0.537875 O\n0.548352 0.885051 0.868185 O\n0.048352 0.114949 0.631815 O\n0.451648 0.114949 0.131815 O\n0.951648 0.885051 0.368185 O\n0.957796 0.870547 0.880160 O\n0.457796 0.129453 0.619840 O\n0.042204 0.129453 0.119840 O\n0.542204 0.870547 0.380160 O\n",
"nsites": 28,
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"volume": 499.78223150154486,
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"formula_full": "Cs4 H4 S4 O16",
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},
{
"id": "mp-1224853",
"created_at": "2022-09-04T14:39:08.200951Z",
"structure_string": "Ga2 Ag2 Te2 Se2\n1.0\n-3.101784 3.146467 5.865309\n3.101784 -3.146467 5.865309\n3.101784 3.146467 -5.865309\nGa Ag Te Se\n2 2 2 2\ndirect\n0.134230 0.884230 0.250000 Ga\n0.365770 0.615770 0.750000 Ga\n0.629652 0.379652 0.250000 Ag\n0.870348 0.120348 0.750000 Ag\n0.250000 0.518021 0.268021 Te\n0.750000 0.981979 0.231979 Te\n0.469364 0.250000 0.719364 Se\n0.030636 0.750000 0.780636 Se\n",
"nsites": 8,
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"formula_full": "Ga2 Ag2 Te2 Se2",
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{
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{
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}