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{
"id": "mp-1210839",
"created_at": "2022-09-04T14:41:08.232516Z",
"structure_string": "Lu4 Be4 Ge2 O14\n1.0\n7.345849 0.000000 0.000000\n0.000000 7.345849 0.000000\n0.000000 0.000000 4.760787\nLu Be Ge O\n4 4 2 14\ndirect\n0.157855 0.342145 0.506286 Lu\n0.842145 0.657855 0.506286 Lu\n0.657855 0.157855 0.493714 Lu\n0.342145 0.842145 0.493714 Lu\n0.635760 0.864240 0.947068 Be\n0.364240 0.135760 0.947068 Be\n0.135760 0.635760 0.052932 Be\n0.864240 0.364240 0.052932 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.196375 O\n0.500000 0.000000 0.803625 O\n0.642525 0.857475 0.280537 O\n0.357475 0.142525 0.280537 O\n0.142525 0.642525 0.719463 O\n0.857475 0.357475 0.719463 O\n0.082618 0.829504 0.225004 O\n0.917382 0.170496 0.225004 O\n0.170496 0.082618 0.774996 O\n0.417382 0.329504 0.774996 O\n0.829504 0.917382 0.774996 O\n0.582618 0.670496 0.774996 O\n0.329504 0.582618 0.225004 O\n0.670496 0.417382 0.225004 O\n",
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"energy": -190.55376468,
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"spacegroup": 113
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{
"id": "mp-1026599",
"created_at": "2022-09-04T14:41:07.768766Z",
"structure_string": "Sr1 Mg14 Nb1\n1.0\n6.526498 -0.009338 0.000000\n-3.271336 5.666119 0.000000\n0.000000 0.000000 10.351784\nSr Mg Nb\n1 14 1\ndirect\n0.163980 0.331990 0.125000 Sr\n0.167959 0.333979 0.625000 Mg\n0.164945 0.832472 0.625000 Mg\n0.662260 0.327955 0.125000 Mg\n0.666120 0.335971 0.625000 Mg\n0.662260 0.834304 0.125000 Mg\n0.666120 0.830149 0.625000 Mg\n0.333548 0.152270 0.379895 Mg\n0.333548 0.152270 0.870105 Mg\n0.333548 0.681279 0.379895 Mg\n0.333548 0.681279 0.870105 Mg\n0.822232 0.161116 0.387058 Mg\n0.822232 0.161116 0.862942 Mg\n0.842619 0.671310 0.365578 Mg\n0.842619 0.671310 0.884421 Mg\n0.182462 0.841230 0.125000 Nb\n",
"nsites": 16,
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"elements": [
"Sr",
"Mg",
"Nb"
],
"chemical_system": "Mg-Nb-Sr",
"density": 2.260970287294318,
"density_atomic": 0.041830955365609504,
"volume": 382.4918618319218,
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"formula_full": "Sr1 Mg14 Nb1",
"formula_reduced": "SrMg14Nb",
"formula_anonymous": "ABC14",
"energy": -32.01534707,
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"updated_at": "2021-11-28T01:35:09.821000Z",
"spacegroup": 38
},
{
"id": "mp-753051",
"created_at": "2022-09-04T14:41:07.829197Z",
"structure_string": "Li2 Cr2 P2 H2 O10\n1.0\n5.404388 0.002124 0.004494\n-2.090699 7.021696 0.024948\n-0.709563 -1.957911 4.710047\nLi Cr P H O\n2 2 2 2 10\ndirect\n0.396144 0.822416 0.745186 Li\n0.603865 0.177577 0.254808 Li\n0.999907 0.499963 0.000086 Cr\n0.000026 0.000091 0.999999 Cr\n0.359468 0.233037 0.676284 P\n0.640546 0.766957 0.323710 P\n0.063784 0.342428 0.356225 H\n0.936215 0.657563 0.643759 H\n0.049468 0.724541 0.841109 O\n0.205273 0.384225 0.726463 O\n0.343271 0.659489 0.306938 O\n0.248610 0.070803 0.368202 O\n0.337832 0.119760 0.887126 O\n0.662184 0.880234 0.112862 O\n0.751398 0.929190 0.631797 O\n0.656732 0.340508 0.693053 O\n0.794733 0.615767 0.273528 O\n0.950543 0.275451 0.158864 O\n",
"nsites": 18,
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"elements": [
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"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 3.169983403514378,
"density_atomic": 0.10052363468699126,
"volume": 179.06236733329516,
"volume_molar": 5.9907710049996075,
"formula_full": "Li2 Cr2 P2 H2 O10",
"formula_reduced": "LiCrPHO5",
"formula_anonymous": "ABCDE5",
"energy": -134.11283418,
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"updated_at": "2021-11-28T01:35:11.398000Z",
"spacegroup": 2
},
{
"id": "mp-1038783",
"created_at": "2022-09-04T14:41:07.861283Z",
"structure_string": "Ca1 Zn1\n1.0\n0.000000 3.381874 3.381874\n3.381874 0.000000 3.381874\n3.381874 3.381874 0.000000\nCa Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 2,
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"elements": [
"Ca",
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],
"chemical_system": "Ca-Zn",
"density": 2.264361564943383,
"density_atomic": 0.025853999223288834,
"volume": 77.35747118760779,
"volume_molar": 23.292879016470923,
"formula_full": "Ca1 Zn1",
"formula_reduced": "CaZn",
"formula_anonymous": "AB",
"energy": -2.50799876,
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"updated_at": "2021-11-28T01:35:14.541000Z",
"spacegroup": 216
},
{
"id": "mp-1198898",
"created_at": "2022-09-04T14:41:07.864287Z",
"structure_string": "Cs2 Th4 P6 O24\n1.0\n3.513981 9.079824 0.000000\n-3.513981 9.079824 0.000000\n0.000000 1.919800 8.033705\nCs Th P O\n2 4 6 24\ndirect\n0.409509 0.590491 0.750000 Cs\n0.590491 0.409509 0.250000 Cs\n0.937501 0.751939 0.531742 Th\n0.248061 0.062499 0.968258 Th\n0.062499 0.248061 0.468258 Th\n0.751939 0.937501 0.031742 Th\n0.784805 0.601560 0.820135 P\n0.398440 0.215195 0.679865 P\n0.215195 0.398440 0.179865 P\n0.601560 0.784805 0.320135 P\n0.909118 0.090882 0.750000 P\n0.090882 0.909118 0.250000 P\n0.957158 0.899379 0.742004 O\n0.100621 0.042842 0.757996 O\n0.042842 0.100621 0.257996 O\n0.899379 0.957158 0.242004 O\n0.820050 0.237466 0.589295 O\n0.762534 0.179950 0.910705 O\n0.179950 0.762534 0.410705 O\n0.237466 0.820050 0.089295 O\n0.831236 0.723403 0.829980 O\n0.276597 0.168764 0.670020 O\n0.168764 0.276597 0.170020 O\n0.723403 0.831236 0.329980 O\n0.553800 0.741603 0.854747 O\n0.258397 0.446200 0.645253 O\n0.446200 0.258397 0.145253 O\n0.741603 0.553800 0.354747 O\n0.858102 0.552848 0.631982 O\n0.447152 0.141898 0.868018 O\n0.141898 0.447152 0.368018 O\n0.552848 0.858102 0.131982 O\n0.912232 0.398641 0.930557 O\n0.601359 0.087768 0.569443 O\n0.087768 0.601359 0.069443 O\n0.398641 0.912232 0.430557 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"Th",
"P",
"O"
],
"chemical_system": "Cs-O-P-Th",
"density": 5.713123104152906,
"density_atomic": 0.07022306572097249,
"volume": 512.6520699486979,
"volume_molar": 8.575730350378956,
"formula_full": "Cs2 Th4 P6 O24",
"formula_reduced": "CsTh2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -303.10569,
"energy_per_atom": -8.4196025,
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"updated_at": "2021-11-28T01:35:14.631000Z",
"spacegroup": 15
},
{
"id": "mp-774573",
"created_at": "2022-09-04T14:41:07.866720Z",
"structure_string": "Li4 Mn4 Ni2 P6 O24\n1.0\n4.445418 7.243165 0.000000\n-4.445418 7.243165 0.000000\n0.000000 4.206518 7.194301\nLi Mn Ni P O\n4 4 2 6 24\ndirect\n0.359443 0.640557 0.500000 Li\n0.658770 0.341230 0.000000 Li\n0.247863 0.150369 0.603744 Li\n0.849631 0.752137 0.396256 Li\n0.355356 0.853164 0.104734 Mn\n0.146836 0.644644 0.895266 Mn\n0.844378 0.348598 0.594632 Mn\n0.651402 0.155622 0.405368 Mn\n0.498326 0.005832 0.245446 Ni\n0.994168 0.501674 0.754554 Ni\n0.749323 0.561884 0.178966 P\n0.438116 0.250677 0.821034 P\n0.060697 0.939303 0.500000 P\n0.959459 0.040541 0.000000 P\n0.546639 0.749288 0.691394 P\n0.250712 0.453361 0.308606 P\n0.183288 0.513111 0.142339 O\n0.004939 0.886875 0.921498 O\n0.583452 0.752312 0.176569 O\n0.403390 0.679990 0.702931 O\n0.687434 0.404394 0.211260 O\n0.897821 0.580789 0.988572 O\n0.419211 0.102179 0.011428 O\n0.247688 0.416548 0.823431 O\n0.113125 0.995061 0.078502 O\n0.083239 0.741910 0.647993 O\n0.763874 0.058153 0.146547 O\n0.486889 0.816712 0.857661 O\n0.462252 0.190036 0.660513 O\n0.258090 0.916761 0.352007 O\n0.941847 0.236126 0.853453 O\n0.905974 0.969616 0.432775 O\n0.744288 0.599570 0.682929 O\n0.571402 0.902723 0.498498 O\n0.097277 0.428598 0.501502 O\n0.320010 0.596610 0.297069 O\n0.595606 0.312566 0.788740 O\n0.400430 0.255712 0.317071 O\n0.030384 0.094026 0.567225 O\n0.809964 0.537748 0.339487 O\n",
"nsites": 40,
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"P",
"O"
],
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"volume": 463.29710036138533,
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"formula_full": "Li4 Mn4 Ni2 P6 O24",
"formula_reduced": "Li2Mn2Ni(PO4)3",
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"energy": -303.53275188000003,
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"spacegroup": 5
},
{
"id": "mp-488",
"created_at": "2022-09-04T14:41:07.870645Z",
"structure_string": "Cu6 Se6\n1.0\n2.010425 -3.482157 0.000000\n2.010425 3.482157 0.000000\n0.000000 0.000000 17.484592\nCu Se\n6 6\ndirect\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.107737 Cu\n0.666667 0.333333 0.607737 Cu\n0.666667 0.333333 0.892263 Cu\n0.333333 0.666667 0.392263 Cu\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n0.000000 0.000000 0.069457 Se\n0.000000 0.000000 0.569457 Se\n0.000000 0.000000 0.930543 Se\n0.000000 0.000000 0.430543 Se\n",
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],
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"volume": 244.8058110685361,
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"energy": -49.87424975,
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"spacegroup": 194
},
{
"id": "mp-757780",
"created_at": "2022-09-04T14:41:07.873187Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.854863 -8.408869 0.000000\n4.854863 8.408869 0.000000\n0.000000 0.000000 23.021887\nLi Co P O\n24 24 24 96\ndirect\n0.094980 0.820906 0.274860 Li\n0.089325 0.754084 0.919478 Li\n0.128106 0.759552 0.594531 Li\n0.310900 0.668272 0.755555 Li\n0.331728 0.642628 0.088889 Li\n0.357372 0.689100 0.422222 Li\n0.179094 0.274075 0.608194 Li\n0.240448 0.368554 0.927864 Li\n0.245916 0.335241 0.252811 Li\n0.631446 0.871894 0.261198 Li\n0.664759 0.910675 0.586145 Li\n0.274075 0.094980 0.441527 Li\n0.725925 0.905020 0.941527 Li\n0.335241 0.089325 0.086145 Li\n0.368554 0.128106 0.761198 Li\n0.754084 0.664759 0.752811 Li\n0.759552 0.631446 0.427864 Li\n0.820906 0.725925 0.108194 Li\n0.642628 0.310900 0.922222 Li\n0.668272 0.357372 0.588889 Li\n0.689100 0.331728 0.255555 Li\n0.871894 0.240448 0.094531 Li\n0.910675 0.245916 0.419478 Li\n0.905020 0.179094 0.774860 Li\n0.997472 0.011682 0.704464 Co\n0.024469 0.571524 0.045985 Co\n0.062577 0.461621 0.194820 Co\n0.048070 0.487208 0.849406 Co\n0.399044 0.937423 0.861487 Co\n0.439138 0.951930 0.516073 Co\n0.988318 0.985790 0.037797 Co\n0.985790 0.997472 0.871130 Co\n0.547054 0.975531 0.712652 Co\n0.428476 0.452946 0.379318 Co\n0.512792 0.560862 0.182739 Co\n0.538379 0.600956 0.528154 Co\n0.461621 0.399044 0.028154 Co\n0.487208 0.439138 0.682739 Co\n0.571524 0.547054 0.879318 Co\n0.452946 0.024469 0.212652 Co\n0.014210 0.002528 0.371130 Co\n0.011682 0.014210 0.537797 Co\n0.560862 0.048070 0.016073 Co\n0.600956 0.062577 0.361487 Co\n0.951930 0.512792 0.349406 Co\n0.937423 0.538379 0.694820 Co\n0.975531 0.428476 0.545985 Co\n0.002528 0.988318 0.204464 Co\n0.087626 0.788129 0.788220 P\n0.081268 0.746672 0.469368 P\n0.137130 0.792781 0.138497 P\n0.291235 0.656156 0.292916 P\n0.364921 0.708765 0.959583 P\n0.343844 0.635079 0.626249 P\n0.207219 0.344349 0.471830 P\n0.211871 0.299497 0.121553 P\n0.253328 0.334596 0.802701 P\n0.655651 0.862870 0.805164 P\n0.665404 0.918732 0.136035 P\n0.700503 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}