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{
"id": "mp-1224226",
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"structure_string": "Ho1 In7 Cu5\n1.0\n-2.807945 4.703864 4.704931\n2.807945 -4.703864 4.704931\n2.807945 4.703864 -4.704931\nHo In Cu\n1 7 5\ndirect\n0.998625 0.000000 0.998625 Ho\n0.343113 0.000000 0.343113 In\n0.664866 0.000000 0.664866 In\n0.674291 0.661702 0.012589 In\n0.350887 0.338298 0.012589 In\n0.229003 0.500000 0.729003 In\n0.182612 0.695583 0.487029 In\n0.791446 0.304417 0.487029 In\n0.505069 0.001514 0.994078 Cu\n0.505069 0.510991 0.503555 Cu\n0.992564 0.489009 0.994078 Cu\n0.992564 0.998486 0.503555 Cu\n0.769890 0.500000 0.269890 Cu\n",
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{
"id": "mp-1073862",
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{
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"structure_string": "Li5 Mn2 Co1 O8\n1.0\n4.978392 -0.072556 1.252120\n1.319238 4.975739 2.823659\n0.488209 0.200670 5.848738\nLi Mn Co O\n5 2 1 8\ndirect\n0.500001 0.249998 0.250002 Li\n0.004530 0.498749 0.998744 Li\n0.995470 0.001247 0.501260 Li\n0.500000 0.749998 0.750003 Li\n0.500000 0.249999 0.750002 Li\n0.999998 0.000650 0.999426 Mn\n0.000002 0.499352 0.500573 Mn\n0.500000 0.750000 0.250001 Co\n0.781937 0.367100 0.866875 O\n0.245156 0.617723 0.592698 O\n0.245105 0.092817 0.117674 O\n0.774097 0.869290 0.369166 O\n0.218063 0.132904 0.633119 O\n0.754894 0.407183 0.382326 O\n0.754843 0.882277 0.907302 O\n0.225904 0.630714 0.130829 O\n",
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"formula_full": "Li5 Mn2 Co1 O8",
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{
"id": "mp-1192826",
"created_at": "2022-09-04T14:47:19.228058Z",
"structure_string": "Cu2 H12 S2 O14\n1.0\n6.723246 2.801465 0.000000\n-6.723246 2.801465 0.000000\n0.000000 0.776864 7.278779\nCu H S O\n2 12 2 14\ndirect\n0.865280 0.136088 0.006492 Cu\n0.136088 0.865280 0.506492 Cu\n0.962251 0.184336 0.650197 H\n0.184336 0.962251 0.150197 H\n0.037230 0.436717 0.721456 H\n0.436717 0.037230 0.221456 H\n0.438089 0.269745 0.708736 H\n0.269745 0.438089 0.208736 H\n0.409903 0.349186 0.511761 H\n0.349186 0.409903 0.011761 H\n0.393813 0.732893 0.982901 H\n0.732893 0.393813 0.482901 H\n0.516484 0.891469 0.780764 H\n0.891469 0.516484 0.280764 H\n0.846505 0.617585 0.925837 S\n0.617585 0.846505 0.425837 S\n0.004013 0.668616 0.753027 O\n0.668616 0.004013 0.253027 O\n0.477421 0.866271 0.562838 O\n0.866271 0.477421 0.062838 O\n0.573383 0.455646 0.884574 O\n0.455646 0.573383 0.384574 O\n0.865069 0.957454 0.492919 O\n0.957454 0.865069 0.992919 O\n0.033399 0.299875 0.751024 O\n0.299875 0.033399 0.251024 O\n0.408886 0.224574 0.578844 O\n0.224574 0.408886 0.078844 O\n0.522045 0.909773 0.916630 O\n0.909773 0.522045 0.416630 O\n",
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"formula_full": "Cu2 H12 S2 O14",
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"spacegroup": 9
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{
"id": "mp-755995",
"created_at": "2022-09-04T14:47:19.228102Z",
"structure_string": "P4 W2 O14\n1.0\n8.313224 0.000000 0.000000\n0.000000 5.005917 0.000000\n0.000000 2.338872 6.815157\nP W O\n4 2 14\ndirect\n0.967569 0.221839 0.910932 P\n0.065751 0.592978 0.525847 P\n0.565751 0.407022 0.474153 P\n0.467569 0.778161 0.089068 P\n0.742480 0.792366 0.720220 W\n0.242480 0.207634 0.279780 W\n0.915072 0.971437 0.848306 O\n0.558337 0.871330 0.898606 O\n0.821524 0.414190 0.910850 O\n0.098252 0.400670 0.750144 O\n0.574444 0.598653 0.602445 O\n0.899314 0.720509 0.514525 O\n0.199220 0.816989 0.478736 O\n0.699220 0.183011 0.521264 O\n0.399314 0.279491 0.485475 O\n0.074444 0.401347 0.397555 O\n0.598252 0.599330 0.249856 O\n0.321524 0.585810 0.089150 O\n0.058337 0.128670 0.101394 O\n0.415072 0.028563 0.151694 O\n",
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"formula_full": "P4 W2 O14",
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{
"id": "mp-1214187",
"created_at": "2022-09-04T14:47:19.244429Z",
"structure_string": "Ba1 Yb1 Fe4 O7\n1.0\n0.000000 4.569744 4.569744\n4.569744 0.000000 4.569744\n4.569744 4.569744 0.000000\nBa Yb Fe O\n1 1 4 7\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Yb\n0.382644 0.382644 0.382644 Fe\n0.382644 0.382644 0.852067 Fe\n0.382644 0.852067 0.382644 Fe\n0.852067 0.382644 0.382644 Fe\n0.748728 0.251272 0.251272 O\n0.251272 0.748728 0.748728 O\n0.251272 0.748728 0.251272 O\n0.748728 0.251272 0.748728 O\n0.251272 0.251272 0.748728 O\n0.748728 0.748728 0.251272 O\n0.250000 0.250000 0.250000 O\n",
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{
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{
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{
"id": "mp-1076526",
"created_at": "2022-09-04T14:47:19.301506Z",
"structure_string": "Ca28 Mg4 Co32 O80\n1.0\n0.007436 -0.053254 10.682826\n11.112610 0.005580 0.008408\n-5.552010 14.719124 -5.420618\nCa Mg Co O\n28 4 32 80\ndirect\n0.305115 0.061774 0.604238 Ca\n0.303035 0.560041 0.602494 Ca\n0.805776 0.066613 0.604627 Ca\n0.804846 0.560903 0.110587 Ca\n0.801846 0.561689 0.606976 Ca\n0.197422 0.432910 0.392769 Ca\n0.203229 0.439113 0.894535 Ca\n0.199626 0.936461 0.390830 Ca\n0.194136 0.938837 0.893248 Ca\n0.696337 0.434356 0.394118 Ca\n0.691995 0.428856 0.889655 Ca\n0.696365 0.938746 0.391253 Ca\n0.694703 0.935609 0.892066 Ca\n0.053158 0.293784 0.113086 Ca\n0.049992 0.295438 0.604989 Ca\n0.057398 0.792074 0.605790 Ca\n0.557838 0.295004 0.111343 Ca\n0.551870 0.292573 0.603867 Ca\n0.554010 0.787684 0.110982 Ca\n0.551374 0.787385 0.604299 Ca\n0.445932 0.203575 0.390107 Ca\n0.450129 0.206892 0.890742 Ca\n0.443924 0.704593 0.389609 Ca\n0.438808 0.703741 0.886596 Ca\n0.949589 0.204568 0.390743 Ca\n0.942101 0.202855 0.888444 Ca\n0.952428 0.711761 0.392232 Ca\n0.948070 0.709557 0.893331 Ca\n0.289054 0.075931 0.117498 Mg\n0.276053 0.585259 0.123336 Mg\n0.779992 0.084026 0.116966 Mg\n0.029130 0.786601 0.119034 Mg\n0.010446 0.002660 0.009091 Co\n0.006904 0.003153 0.499851 Co\n0.007170 0.499712 0.000618 Co\n0.003065 0.499421 0.497881 Co\n0.507520 0.002514 0.004881 Co\n0.504877 0.000288 0.499630 Co\n0.507803 0.501858 0.003714 Co\n0.502907 0.497114 0.496919 Co\n0.261645 0.255827 0.006406 Co\n0.253169 0.247622 0.498469 Co\n0.261607 0.754322 0.008109 Co\n0.256759 0.748932 0.500252 Co\n0.760303 0.248273 0.003518 Co\n0.750962 0.250052 0.497209 Co\n0.757873 0.752290 0.002972 Co\n0.753016 0.748861 0.497712 Co\n0.101001 0.088446 0.245957 Co\n0.108473 0.095152 0.748821 Co\n0.112574 0.598722 0.254267 Co\n0.106631 0.594919 0.746487 Co\n0.600933 0.093307 0.249111 Co\n0.608054 0.088552 0.744087 Co\n0.601269 0.594067 0.247490 Co\n0.609124 0.593156 0.747779 Co\n0.359315 0.402809 0.248211 Co\n0.356490 0.403328 0.744556 Co\n0.348240 0.900712 0.245785 Co\n0.358696 0.903313 0.747684 Co\n0.858578 0.405400 0.254245 Co\n0.860090 0.404441 0.749092 Co\n0.857754 0.910310 0.248134 Co\n0.858903 0.903308 0.749062 Co\n0.121914 0.114759 0.481931 O\n0.126859 0.135417 0.989634 O\n0.119057 0.615074 0.479436 O\n0.130451 0.634359 0.990236 O\n0.617781 0.115362 0.480030 O\n0.630626 0.122061 0.989332 O\n0.616899 0.613738 0.482192 O\n0.628303 0.628970 0.987127 O\n0.153596 0.411044 0.032361 O\n0.132944 0.377786 0.515412 O\n0.148559 0.901531 0.022856 O\n0.140981 0.875872 0.514947 O\n0.639912 0.377439 0.012447 O\n0.632746 0.380180 0.516349 O\n0.645992 0.897729 0.025054 O\n0.635927 0.878625 0.511263 O\n0.368969 0.114103 0.480113 O\n0.378854 0.109056 0.985460 O\n0.369405 0.611932 0.479509 O\n0.375502 0.618139 0.983317 O\n0.866876 0.123529 0.481616 O\n0.878723 0.109224 0.994055 O\n0.871545 0.620820 0.483018 O\n0.879741 0.608701 0.987859 O\n0.387092 0.375602 0.013778 O\n0.380871 0.381718 0.510963 O\n0.385771 0.883112 0.022135 O\n0.390750 0.884052 0.517916 O\n0.891814 0.376493 0.017256 O\n0.881002 0.388722 0.514482 O\n0.902275 0.868560 0.024803 O\n0.887736 0.889372 0.511083 O\n0.116261 0.114487 0.148044 O\n0.081219 0.102875 0.636862 O\n0.098454 0.627730 0.149488 O\n0.078084 0.596672 0.632172 O\n0.606985 0.114066 0.147093 O\n0.581533 0.095650 0.631185 O\n0.607540 0.605660 0.144137 O\n0.577805 0.594765 0.633570 O\n0.442926 0.399778 0.361912 O\n0.448386 0.390574 0.852875 O\n0.432252 0.903486 0.361766 O\n0.451608 0.892107 0.857887 O\n0.941899 0.400442 0.367226 O\n0.955679 0.392811 0.859883 O\n0.946920 0.903830 0.359566 O\n0.948049 0.898301 0.861769 O\n0.350006 0.268737 0.145529 O\n0.331130 0.285130 0.631592 O\n0.351560 0.767885 0.147093 O\n0.330262 0.783856 0.634806 O\n0.844537 0.275850 0.149579 O\n0.830624 0.288454 0.635322 O\n0.852705 0.779732 0.146149 O\n0.837390 0.784984 0.638549 O\n0.181472 0.204828 0.361117 O\n0.195965 0.215953 0.858604 O\n0.195462 0.716194 0.366324 O\n0.196336 0.718136 0.855068 O\n0.679709 0.211760 0.362637 O\n0.701512 0.208526 0.852394 O\n0.683106 0.715953 0.358461 O\n0.701340 0.715639 0.858000 O\n0.412746 0.057894 0.236127 O\n0.428865 0.064203 0.748235 O\n0.411713 0.561452 0.236155 O\n0.427965 0.565722 0.747376 O\n0.912165 0.066798 0.234609 O\n0.926289 0.064898 0.748072 O\n0.932518 0.561655 0.251140 O\n0.927661 0.566496 0.750876 O\n0.180337 0.437203 0.250384 O\n0.178005 0.435298 0.749139 O\n0.159291 0.920054 0.235779 O\n0.178816 0.934474 0.749824 O\n0.677032 0.436038 0.252192 O\n0.679299 0.432866 0.749956 O\n0.677179 0.935769 0.248992 O\n0.676499 0.929201 0.748121 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mg-O",
"density": 4.174182261943776,
"density_atomic": 0.08254553582521572,
"volume": 1744.4916743276067,
"volume_molar": 7.2955377898950875,
"formula_full": "Ca28 Mg4 Co32 O80",
"formula_reduced": "Ca7Mg(Co2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -990.27246069,
"energy_per_atom": -6.876892088125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -882.89646069,
"band_gap": 0.0053999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 93.9910378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.467000Z",
"spacegroup": 1
},
{
"id": "mp-6960",
"created_at": "2022-09-04T14:47:19.333776Z",
"structure_string": "Rb4 Si2 As4\n1.0\n-3.242606 3.701993 7.000972\n3.242606 -3.701993 7.000972\n3.242606 3.701993 -7.000972\nRb Si As\n4 2 4\ndirect\n0.977291 0.643722 0.333569 Rb\n0.022709 0.356278 0.666431 Rb\n0.689847 0.856278 0.833569 Rb\n0.310153 0.143722 0.166431 Rb\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.561202 0.403357 0.157845 As\n0.438798 0.596643 0.842155 As\n0.245512 0.903357 0.342155 As\n0.754488 0.096643 0.657845 As\n",
"nsites": 10,
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"elements": [
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"Si",
"As"
],
"chemical_system": "As-Rb-Si",
"density": 3.4465732688969517,
"density_atomic": 0.029747597234975776,
"volume": 336.1616039443511,
"volume_molar": 20.244124970602538,
"formula_full": "Rb4 Si2 As4",
"formula_reduced": "Rb2SiAs2",
"formula_anonymous": "AB2C2",
"energy": -37.81094508,
"energy_per_atom": -3.7810945080000002,
"energy_above_hull": null,
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"energy_uncorrected": -37.81094508,
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"total_magnetization": 3.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.470000Z",
"spacegroup": 72
},
{
"id": "mp-31470",
"created_at": "2022-09-04T14:47:19.337796Z",
"structure_string": "Na8 Tl2 Au2\n1.0\n0.000000 5.049414 11.899284\n2.768713 0.000000 11.899284\n2.768713 5.049414 0.000000\nNa Tl Au\n8 2 2\ndirect\n0.205492 0.205492 0.794508 Na\n0.663779 0.336221 0.663779 Na\n0.470700 0.804637 0.195363 Na\n0.529300 0.195363 0.804637 Na\n0.195363 0.529300 0.470700 Na\n0.804637 0.470700 0.529300 Na\n0.794508 0.794508 0.205492 Na\n0.336221 0.663779 0.336221 Na\n0.066296 0.066296 0.933704 Tl\n0.933704 0.933704 0.066296 Tl\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Tl",
"Au"
],
"chemical_system": "Au-Na-Tl",
"density": 4.924116725257116,
"density_atomic": 0.03606712298447092,
"volume": 332.7129808819718,
"volume_molar": 16.69703669625353,
"formula_full": "Na8 Tl2 Au2",
"formula_reduced": "Na4TlAu",
"formula_anonymous": "ABC4",
"energy": -24.06100498,
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"updated_at": "2021-11-28T01:38:06.265000Z",
"spacegroup": 69
}
]
}