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{
"id": "mp-1184433",
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{
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},
{
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"structure_string": "Hf2 Ni1 Os1\n1.0\n-4.693345 5.511298 7.794933\n4.693345 -5.511298 7.794933\n4.693345 5.511298 -7.794933\nHf Ni Os\n2 1 1\ndirect\n0.000000 0.252822 0.252822 Hf\n0.000000 0.747178 0.747178 Hf\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Os\n",
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"formula_full": "Hf2 Ni1 Os1",
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{
"id": "mp-1184145",
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"structure_string": "Dy6 Y2\n1.0\n3.623323 -6.275780 0.000000\n3.623323 6.275780 0.000000\n0.000000 0.000000 5.684249\nDy Y\n6 2\ndirect\n0.166199 0.332397 0.250000 Dy\n0.667603 0.833801 0.250000 Dy\n0.166199 0.833801 0.250000 Dy\n0.833801 0.667603 0.750000 Dy\n0.332397 0.166199 0.750000 Dy\n0.833801 0.166199 0.750000 Dy\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n",
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},
{
"id": "mp-780126",
"created_at": "2022-09-04T14:46:21.797829Z",
"structure_string": "Li18 Mn6 Si12 O42\n1.0\n13.046815 0.000000 0.000000\n0.000000 8.537418 0.000000\n0.000000 4.102891 7.549358\nLi Mn Si O\n18 6 12 42\ndirect\n0.100592 0.027357 0.661436 Li\n0.435742 0.027691 0.664971 Li\n0.782136 0.331197 0.343552 Li\n0.266514 0.339147 0.319178 Li\n0.536073 0.998920 0.001633 Li\n0.036073 0.001080 0.998367 Li\n0.432439 0.313684 0.016948 Li\n0.105170 0.311472 0.019002 Li\n0.100097 0.668823 0.303667 Li\n0.435241 0.670135 0.303572 Li\n0.935241 0.329865 0.696428 Li\n0.600097 0.331177 0.696333 Li\n0.605170 0.688528 0.980998 Li\n0.932439 0.686316 0.983052 Li\n0.766514 0.660853 0.680822 Li\n0.282136 0.668803 0.656448 Li\n0.935742 0.972309 0.335029 Li\n0.600592 0.972643 0.338564 Li\n0.768814 0.017460 0.973872 Mn\n0.268814 0.982540 0.026128 Mn\n0.491338 0.335042 0.331879 Mn\n0.043564 0.336008 0.331861 Mn\n0.543564 0.663992 0.668139 Mn\n0.991338 0.664958 0.668121 Mn\n0.653834 0.022323 0.652497 Si\n0.879299 0.020849 0.652296 Si\n0.878892 0.325957 0.032432 Si\n0.656584 0.324605 0.034420 Si\n0.881201 0.653450 0.328697 Si\n0.653565 0.648662 0.329045 Si\n0.153565 0.351338 0.670955 Si\n0.381201 0.346550 0.671303 Si\n0.156584 0.675395 0.965580 Si\n0.378892 0.674043 0.967568 Si\n0.379299 0.979151 0.347704 Si\n0.153834 0.977677 0.347503 Si\n0.151083 0.137690 0.792284 O\n0.379078 0.137947 0.789940 O\n0.766896 0.121632 0.569496 O\n0.962588 0.182279 0.578370 O\n0.570618 0.180526 0.582874 O\n0.396622 0.127715 0.414361 O\n0.140652 0.126521 0.414151 O\n0.161053 0.073063 0.130242 O\n0.135799 0.421253 0.456737 O\n0.371035 0.079638 0.128554 O\n0.398163 0.422600 0.455482 O\n0.966295 0.245577 0.191174 O\n0.567747 0.243119 0.189877 O\n0.768090 0.293591 0.142978 O\n0.657866 0.199696 0.935724 O\n0.767318 0.564274 0.316992 O\n0.875352 0.204136 0.931697 O\n0.569847 0.561000 0.246135 O\n0.963588 0.565902 0.246163 O\n0.388182 0.466314 0.106524 O\n0.144493 0.468230 0.106894 O\n0.644493 0.531770 0.893106 O\n0.888182 0.533686 0.893476 O\n0.463588 0.434098 0.753837 O\n0.069847 0.439000 0.753865 O\n0.375352 0.795864 0.068303 O\n0.267318 0.435726 0.683008 O\n0.157866 0.800304 0.064276 O\n0.268090 0.706409 0.857022 O\n0.067747 0.756881 0.810123 O\n0.466295 0.754423 0.808826 O\n0.898163 0.577400 0.544518 O\n0.871035 0.920362 0.871446 O\n0.635799 0.578747 0.543263 O\n0.661053 0.926937 0.869758 O\n0.640652 0.873479 0.585849 O\n0.896622 0.872285 0.585639 O\n0.070618 0.819474 0.417126 O\n0.462588 0.817721 0.421630 O\n0.266896 0.878368 0.430504 O\n0.879078 0.862053 0.210060 O\n0.651083 0.862310 0.207716 O\n",
"nsites": 78,
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"elements": [
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"chemical_system": "Li-Mn-O-Si",
"density": 2.8901518175430967,
"density_atomic": 0.0927584605592603,
"volume": 840.8936449540189,
"volume_molar": 6.49228191551611,
"formula_full": "Li18 Mn6 Si12 O42",
"formula_reduced": "Li3MnSi2O7",
"formula_anonymous": "AB2C3D7",
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"spacegroup": 4
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{
"id": "mp-1204313",
"created_at": "2022-09-04T14:46:21.811004Z",
"structure_string": "Cu3 P6 O32\n1.0\n-0.009739 -5.799060 2.608344\n0.471815 0.277131 9.748857\n-10.525572 0.999146 3.536831\nCu P O\n3 6 32\ndirect\n0.000000 0.000000 0.000000 Cu\n0.548742 0.574262 0.731703 Cu\n0.451258 0.425738 0.268297 Cu\n0.084114 0.541669 0.782670 P\n0.915886 0.458331 0.217330 P\n0.843443 0.860205 0.811701 P\n0.156557 0.139795 0.188299 P\n0.311959 0.221846 0.939175 P\n0.688041 0.778154 0.060825 P\n0.879255 0.532553 0.729725 O\n0.120745 0.467447 0.270275 O\n0.277097 0.536759 0.696210 O\n0.722903 0.463241 0.303790 O\n0.027987 0.682106 0.842219 O\n0.972013 0.317894 0.157781 O\n0.186293 0.404396 0.912039 O\n0.813707 0.595604 0.087961 O\n0.039846 0.049600 0.147405 O\n0.960154 0.950400 0.852595 O\n0.260357 0.080899 0.316708 O\n0.739643 0.919101 0.683292 O\n0.655781 0.833352 0.913281 O\n0.344219 0.166648 0.086719 O\n0.567550 0.183795 0.890261 O\n0.432450 0.816205 0.109739 O\n0.800722 0.849957 0.122084 O\n0.199278 0.150043 0.877916 O\n0.502008 0.576785 0.890258 O\n0.497992 0.423215 0.109742 O\n0.307421 0.887568 0.613590 O\n0.692579 0.112432 0.386410 O\n0.736450 0.186348 0.968599 O\n0.263550 0.813652 0.031401 O\n0.305457 0.634637 0.395336 O\n0.694543 0.365363 0.604664 O\n0.320939 0.016531 0.585541 O\n0.679061 0.983469 0.414459 O\n0.104255 0.722859 0.387725 O\n0.895745 0.277141 0.612275 O\n0.509712 0.229863 0.411446 O\n0.490288 0.770137 0.588554 O\n",
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{
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{
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{
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"structure_string": "Li4 Sn4 P16 O48\n1.0\n13.314846 0.000000 0.000000\n0.000000 7.438210 0.000000\n0.000000 6.750334 9.843481\nLi Sn P O\n4 4 16 48\ndirect\n0.205055 0.875263 0.035016 Li\n0.705055 0.124737 0.464984 Li\n0.294945 0.875263 0.535016 Li\n0.794945 0.124737 0.964984 Li\n0.792416 0.474213 0.066591 Sn\n0.292416 0.525787 0.433409 Sn\n0.707584 0.474213 0.566591 Sn\n0.207584 0.525787 0.933409 Sn\n0.371965 0.417258 0.199383 P\n0.588088 0.490235 0.203906 P\n0.121666 0.156714 0.247881 P\n0.907143 0.049059 0.228407 P\n0.407143 0.950941 0.271593 P\n0.621666 0.843286 0.252119 P\n0.088088 0.509765 0.296094 P\n0.871965 0.582742 0.300617 P\n0.128035 0.417258 0.699383 P\n0.911912 0.490235 0.703906 P\n0.378334 0.156714 0.747881 P\n0.592857 0.049059 0.728407 P\n0.092857 0.950941 0.771593 P\n0.878334 0.843286 0.752119 P\n0.411912 0.509765 0.796094 P\n0.628035 0.582742 0.800617 P\n0.656982 0.614108 0.079652 O\n0.898646 0.181371 0.074618 O\n0.152959 0.229547 0.104391 O\n0.291205 0.556782 0.097042 O\n0.478203 0.531443 0.135633 O\n0.693603 0.964276 0.138703 O\n0.861598 0.634181 0.159134 O\n0.379717 0.200404 0.204068 O\n0.343848 0.859637 0.209297 O\n0.521018 0.984393 0.218085 O\n0.079630 0.377813 0.227027 O\n0.111535 0.741370 0.192074 O\n0.611535 0.258630 0.307926 O\n0.579630 0.622187 0.272973 O\n0.021018 0.015607 0.281915 O\n0.843848 0.140363 0.290703 O\n0.879717 0.799596 0.295932 O\n0.361598 0.365819 0.340866 O\n0.193603 0.035724 0.361297 O\n0.978203 0.468557 0.364367 O\n0.791205 0.443218 0.402958 O\n0.652959 0.770453 0.395609 O\n0.398646 0.818629 0.425382 O\n0.156982 0.385892 0.420348 O\n0.843018 0.614108 0.579652 O\n0.601354 0.181371 0.574618 O\n0.347041 0.229547 0.604391 O\n0.208795 0.556782 0.597042 O\n0.021797 0.531443 0.635633 O\n0.806397 0.964276 0.638703 O\n0.638402 0.634181 0.659134 O\n0.120283 0.200404 0.704068 O\n0.156152 0.859637 0.709297 O\n0.978982 0.984393 0.718085 O\n0.420370 0.377813 0.727027 O\n0.388465 0.741370 0.692074 O\n0.888465 0.258630 0.807926 O\n0.920370 0.622187 0.772973 O\n0.478982 0.015607 0.781915 O\n0.656152 0.140363 0.790703 O\n0.620283 0.799596 0.795932 O\n0.138402 0.365819 0.840866 O\n0.306397 0.035724 0.861297 O\n0.521797 0.468557 0.864367 O\n0.708795 0.443218 0.902958 O\n0.847041 0.770453 0.895609 O\n0.101354 0.818629 0.925382 O\n0.343018 0.385892 0.920348 O\n",
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"elements": [
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],
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"density_atomic": 0.07385488153969919,
"volume": 974.8847807886316,
"volume_molar": 8.15401857595956,
"formula_full": "Li4 Sn4 P16 O48",
"formula_reduced": "LiSn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -524.48057807,
"energy_per_atom": -7.284452473194444,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.50457807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9941192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.509000Z",
"spacegroup": 14
},
{
"id": "mp-752635",
"created_at": "2022-09-04T14:46:21.963181Z",
"structure_string": "Li2 Co6 O12\n1.0\n4.238375 -2.447027 -0.007191\n2.810168 3.250145 4.967390\n-1.409625 -4.058751 4.967391\nLi Co O\n2 6 12\ndirect\n0.999693 0.332334 0.667830 Li\n0.500307 0.832170 0.167666 Li\n0.750000 0.750724 0.749276 Co\n0.750000 0.415931 0.084069 Co\n0.250000 0.916136 0.583864 Co\n0.250000 0.582682 0.917318 Co\n0.750000 0.083851 0.416149 Co\n0.250000 0.251201 0.248799 Co\n0.619486 0.487074 0.818073 O\n0.119506 0.987709 0.316901 O\n0.880513 0.681927 0.012926 O\n0.380495 0.183100 0.512291 O\n0.388769 0.843109 0.852305 O\n0.889137 0.344929 0.352967 O\n0.114942 0.321082 0.982118 O\n0.615479 0.822707 0.482604 O\n0.111231 0.647695 0.656891 O\n0.610863 0.147033 0.155071 O\n0.385058 0.517882 0.178918 O\n0.884521 0.017396 0.677293 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.52696272898275,
"density_atomic": 0.09745585403599391,
"volume": 205.22112496816547,
"volume_molar": 6.179352507419215,
"formula_full": "Li2 Co6 O12",
"formula_reduced": "Li(CoO2)3",
"formula_anonymous": "AB3C6",
"energy": -133.3391728,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.387000Z",
"spacegroup": 12
},
{
"id": "mp-1046737",
"created_at": "2022-09-04T14:46:22.086877Z",
"structure_string": "Mg2 Si2 Ni2 O10\n1.0\n3.160765 -0.055866 4.243032\n2.896917 -6.210385 0.046024\n-0.027857 0.050045 -8.465555\nMg Si Ni O\n2 2 2 10\ndirect\n0.486498 0.250360 0.160921 Mg\n0.497064 0.743025 0.830823 Mg\n0.496977 0.242549 0.821945 Si\n0.493947 0.742739 0.172777 Si\n0.494792 0.492377 0.496991 Ni\n0.494761 0.992348 0.497266 Ni\n0.237510 0.123596 0.585288 O\n0.740765 0.367305 0.841056 O\n0.754477 0.859874 0.411331 O\n0.251746 0.615930 0.153283 O\n0.855807 0.577420 0.219545 O\n0.127601 0.917165 0.863107 O\n0.133330 0.408915 0.773330 O\n0.861888 0.068566 0.132011 O\n0.499725 0.742731 0.589400 O\n0.489941 0.241873 0.404967 O\n",
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],
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"volume": 164.67899958045174,
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"formula_full": "Mg2 Si2 Ni2 O10",
"formula_reduced": "MgSiNiO5",
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"energy": -109.40466117,
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"updated_at": "2021-11-28T01:37:34.483000Z",
"spacegroup": 2
}
]
}