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{
"id": "mp-772516",
"created_at": "2022-09-04T14:39:30.234296Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n5.121292 0.000000 0.000000\n0.000000 8.638736 0.000000\n0.000000 0.999258 15.426519\nLi Co P O\n8 8 8 32\ndirect\n0.757474 0.796765 0.001719 Li\n0.230555 0.376415 0.742324 Li\n0.730555 0.623585 0.757676 Li\n0.257474 0.203235 0.498281 Li\n0.742526 0.796765 0.501719 Li\n0.269445 0.376415 0.242324 Li\n0.769445 0.623585 0.257676 Li\n0.242526 0.203235 0.998281 Li\n0.703284 0.431098 0.917176 Co\n0.259039 0.909985 0.847498 Co\n0.759039 0.090015 0.652502 Co\n0.203284 0.568902 0.582824 Co\n0.796716 0.431098 0.417176 Co\n0.240961 0.909985 0.347498 Co\n0.740961 0.090015 0.152502 Co\n0.296716 0.568902 0.082824 Co\n0.207589 0.565684 0.891530 P\n0.750662 0.095072 0.867488 P\n0.250662 0.904928 0.632512 P\n0.707589 0.434316 0.608470 P\n0.292411 0.565684 0.391530 P\n0.749338 0.095072 0.367488 P\n0.249338 0.904928 0.132512 P\n0.792411 0.434316 0.108470 P\n0.250293 0.454363 0.974281 O\n0.615703 0.212824 0.925194 O\n0.101630 0.724619 0.913691 O\n0.011875 0.484557 0.831618 O\n0.478091 0.579596 0.846358 O\n0.048489 0.086732 0.888966 O\n0.624353 0.932802 0.889256 O\n0.701174 0.150177 0.771468 O\n0.201174 0.849823 0.728532 O\n0.124353 0.067198 0.610744 O\n0.548489 0.913268 0.611034 O\n0.978091 0.420404 0.653642 O\n0.511875 0.515443 0.668382 O\n0.601630 0.275381 0.586309 O\n0.115703 0.787176 0.574806 O\n0.750293 0.545637 0.525719 O\n0.249707 0.454363 0.474281 O\n0.884297 0.212824 0.425194 O\n0.398370 0.724619 0.413691 O\n0.488125 0.484557 0.331618 O\n0.021909 0.579596 0.346358 O\n0.451511 0.086732 0.388966 O\n0.875647 0.932802 0.389256 O\n0.798826 0.150177 0.271468 O\n0.298826 0.849823 0.228532 O\n0.375647 0.067198 0.110744 O\n0.951511 0.913268 0.111034 O\n0.521909 0.420404 0.153642 O\n0.988125 0.515443 0.168382 O\n0.898370 0.275381 0.086309 O\n0.384297 0.787176 0.074806 O\n0.749707 0.545637 0.025719 O\n",
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"spacegroup": 14
},
{
"id": "mp-755942",
"created_at": "2022-09-04T14:39:30.238118Z",
"structure_string": "Na4 Ni4 B4 O12\n1.0\n5.026552 0.002041 -0.067500\n0.003611 8.819080 0.000245\n-1.008086 -0.000236 5.508634\nNa Ni B O\n4 4 4 12\ndirect\n0.499874 0.164376 0.749668 Na\n0.999873 0.664379 0.749668 Na\n0.498914 0.834481 0.247343 Na\n0.998914 0.334478 0.247343 Na\n0.500270 0.498680 0.498507 Ni\n0.499449 0.498401 0.998290 Ni\n0.000267 0.998680 0.498507 Ni\n0.999450 0.998401 0.998290 Ni\n0.000121 0.330093 0.747962 B\n0.500125 0.830093 0.747964 B\n0.499603 0.166865 0.248680 B\n0.999606 0.666865 0.248682 B\n0.497497 0.672715 0.748350 O\n0.997499 0.172717 0.748349 O\n0.004631 0.824171 0.249855 O\n0.504633 0.324173 0.249854 O\n0.224622 0.406507 0.699328 O\n0.724631 0.906520 0.699356 O\n0.278624 0.909462 0.796790 O\n0.778619 0.409444 0.796814 O\n0.220246 0.586750 0.199399 O\n0.720241 0.086732 0.199423 O\n0.273835 0.091204 0.296011 O\n0.773845 0.591217 0.296040 O\n",
"nsites": 24,
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"density": 3.8308318945804,
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"volume": 243.59520247148492,
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"formula_full": "Na4 Ni4 B4 O12",
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{
"id": "mp-1228295",
"created_at": "2022-09-04T14:39:30.371894Z",
"structure_string": "Al2 Si6 O16\n1.0\n7.316038 0.000000 0.000000\n-3.469772 6.894671 0.000000\n-1.888374 -3.396006 6.742487\nAl Si O\n2 6 16\ndirect\n0.232804 0.552441 0.780635 Al\n0.767196 0.447559 0.219365 Al\n0.618866 0.836264 0.657467 Si\n0.954900 0.168323 0.342885 Si\n0.381134 0.163736 0.342533 Si\n0.045100 0.831677 0.657115 Si\n0.458907 0.782545 0.231896 Si\n0.541093 0.217455 0.768104 Si\n0.089044 0.681889 0.748560 O\n0.350923 0.928561 0.258258 O\n0.910956 0.318111 0.251440 O\n0.649077 0.071439 0.741742 O\n0.482521 0.715355 0.413916 O\n0.051419 0.289006 0.582811 O\n0.517479 0.284645 0.586084 O\n0.948581 0.710994 0.417189 O\n0.869765 0.877977 0.721411 O\n0.130235 0.122023 0.278589 O\n0.302556 0.572876 0.018960 O\n0.697444 0.427124 0.981040 O\n0.479300 0.693259 0.750181 O\n0.714445 0.934847 0.251076 O\n0.520700 0.306741 0.249819 O\n0.285555 0.065153 0.748924 O\n",
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"formula_full": "Al2 Si6 O16",
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{
"id": "mp-1831269",
"created_at": "2022-09-04T14:39:30.230775Z",
"structure_string": "Sb2 F10\n1.0\n5.202602 -0.058448 -1.890279\n-2.244020 5.024670 -0.713343\n0.048246 0.059499 7.932331\nSb F\n2 10\ndirect\n0.995022 0.999650 0.999366 Sb\n0.499728 0.000448 0.498448 Sb\n0.332986 0.083063 0.247921 F\n0.659751 0.917525 0.749834 F\n0.595613 0.751612 0.382097 F\n0.868822 0.217139 0.117195 F\n0.767508 0.702835 0.050181 F\n0.149222 0.727022 0.449391 F\n0.224769 0.297446 0.950565 F\n0.851499 0.272828 0.547121 F\n0.117044 0.780756 0.878801 F\n0.406283 0.251324 0.614959 F\n",
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"formula_full": "Sb2 F10",
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{
"id": "mp-1223918",
"created_at": "2022-09-04T14:39:30.242665Z",
"structure_string": "Ho2 In1 Ag1\n1.0\n3.689491 0.000000 0.000000\n0.000000 3.689491 0.000000\n0.000000 0.000000 7.411001\nHo In Ag\n2 1 1\ndirect\n0.000000 0.000000 0.763324 Ho\n0.000000 0.000000 0.236676 Ho\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 Ag\n",
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{
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"structure_string": "Sm2 Te6\n1.0\n2.185891 -13.636789 0.000000\n2.185891 13.636789 0.000000\n0.000000 0.000000 4.372602\nSm Te\n2 6\ndirect\n0.172391 0.827609 0.750000 Sm\n0.827609 0.172391 0.250000 Sm\n0.292522 0.707478 0.750000 Te\n0.707478 0.292522 0.250000 Te\n0.920955 0.079045 0.750000 Te\n0.079045 0.920955 0.250000 Te\n0.420981 0.579019 0.250000 Te\n0.579019 0.420981 0.750000 Te\n",
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"formula_full": "Sm2 Te6",
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{
"id": "mp-865604",
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"structure_string": "Li5 Mg1\n1.0\n2.636480 -4.566517 0.000000\n2.636480 4.566517 0.000000\n0.000000 0.000000 4.985976\nLi Mg\n5 1\ndirect\n0.000000 0.665210 0.000000 Li\n0.333333 0.666667 0.500000 Li\n0.665210 0.000000 0.000000 Li\n0.666667 0.333333 0.500000 Li\n0.334790 0.334790 0.000000 Li\n0.000000 0.000000 0.500000 Mg\n",
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{
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"structure_string": "Yb6 Y2\n1.0\n3.747928 -6.491601 0.000000\n3.747928 6.491601 0.000000\n0.000000 0.000000 6.122956\nYb Y\n6 2\ndirect\n0.170474 0.340949 0.250000 Yb\n0.659051 0.829526 0.250000 Yb\n0.170474 0.829526 0.250000 Yb\n0.829526 0.659051 0.750000 Yb\n0.340949 0.170474 0.750000 Yb\n0.829526 0.170474 0.750000 Yb\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n",
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{
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"structure_string": "Sr4 C8 O16\n1.0\n5.960296 0.000000 0.000000\n0.000000 8.532969 0.000000\n0.000000 0.000000 9.525159\nSr C O\n4 8 16\ndirect\n0.394210 0.084184 0.567963 Sr\n0.894210 0.415816 0.432037 Sr\n0.605790 0.584184 0.932037 Sr\n0.105790 0.915816 0.067963 Sr\n0.108376 0.716314 0.714850 C\n0.608376 0.783686 0.285150 C\n0.891624 0.216314 0.785150 C\n0.391624 0.283686 0.214850 C\n0.540994 0.891242 0.786917 C\n0.040994 0.608758 0.213083 C\n0.459006 0.391242 0.713083 C\n0.959006 0.108758 0.286917 C\n0.131873 0.797705 0.616102 O\n0.631873 0.702295 0.383898 O\n0.868127 0.297705 0.883898 O\n0.368127 0.202295 0.116102 O\n0.095692 0.625885 0.807860 O\n0.595692 0.874115 0.192140 O\n0.904308 0.125885 0.692140 O\n0.404308 0.374115 0.307860 O\n0.722348 0.805518 0.790925 O\n0.222348 0.694482 0.209075 O\n0.277652 0.305518 0.709075 O\n0.777652 0.194482 0.290925 O\n0.400296 0.863101 0.892372 O\n0.900296 0.636899 0.107628 O\n0.599704 0.363101 0.607628 O\n0.099704 0.136899 0.392372 O\n",
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{
"id": "mp-974799",
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"structure_string": "Rb3 Sr1\n1.0\n6.828638 0.000000 0.000000\n0.000000 6.828638 0.000000\n0.000000 0.000000 6.828638\nRb Sr\n3 1\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.500000 Sr\n",
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{
"id": "mp-755971",
"created_at": "2022-09-04T14:39:30.553436Z",
"structure_string": "Li2 Mn3 Te1 O8\n1.0\n6.238711 0.077650 0.055369\n3.186597 5.365180 0.054373\n3.186978 1.839442 5.039163\nLi Mn Te O\n2 3 1 8\ndirect\n0.139670 0.139678 0.139674 Li\n0.860325 0.860324 0.860327 Li\n0.999989 0.499998 0.500008 Mn\n0.500010 0.000008 0.499991 Mn\n0.500027 0.499984 0.999996 Mn\n0.499998 0.500001 0.500000 Te\n0.273409 0.273372 0.273401 O\n0.274256 0.274247 0.722783 O\n0.274242 0.722802 0.274243 O\n0.722775 0.274250 0.274261 O\n0.277220 0.725752 0.725741 O\n0.725753 0.277200 0.725758 O\n0.725738 0.725755 0.277218 O\n0.726586 0.726630 0.726601 O\n",
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"formula_anonymous": "AB2C3D8",
"energy": -101.86881383,
"energy_per_atom": -7.2763438449999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.36881383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0000299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.463000Z",
"spacegroup": 166
},
{
"id": "mp-699477",
"created_at": "2022-09-04T14:39:26.167902Z",
"structure_string": "Na4 H24 Ru4 N4 Cl16 O16\n1.0\n15.321118 0.000000 0.000000\n0.000000 8.324806 0.000000\n0.000000 6.534146 11.902289\nNa H Ru N Cl O\n4 24 4 4 16 16\ndirect\n0.101729 0.905225 0.884833 Na\n0.398271 0.905225 0.384833 Na\n0.898271 0.094775 0.115167 Na\n0.601729 0.094775 0.615167 Na\n0.310981 0.768191 0.719830 H\n0.189019 0.768191 0.219830 H\n0.689019 0.231809 0.280170 H\n0.810981 0.231809 0.780170 H\n0.699512 0.229153 0.902778 H\n0.800488 0.229153 0.402778 H\n0.300488 0.770847 0.097222 H\n0.199512 0.770847 0.597222 H\n0.703640 0.145324 0.895994 H\n0.796360 0.145324 0.395994 H\n0.296360 0.854676 0.104006 H\n0.203640 0.854676 0.604006 H\n0.965463 0.535836 0.793252 H\n0.534537 0.535836 0.293252 H\n0.034537 0.464164 0.206748 H\n0.465463 0.464164 0.706748 H\n0.746166 0.782609 0.784207 H\n0.753834 0.782609 0.284207 H\n0.253834 0.217391 0.215793 H\n0.246166 0.217391 0.715793 H\n0.500921 0.973751 0.983890 H\n0.999079 0.973751 0.483890 H\n0.499079 0.026249 0.016110 H\n0.000921 0.026249 0.516110 H\n0.886476 0.350829 0.701032 Ru\n0.613524 0.350829 0.201032 Ru\n0.113524 0.649171 0.298968 Ru\n0.386476 0.649171 0.798968 Ru\n0.968934 0.182487 0.697052 N\n0.531066 0.182487 0.197052 N\n0.031066 0.817513 0.302948 N\n0.468934 0.817513 0.802948 N\n0.937430 0.265694 0.892021 Cl\n0.562570 0.265694 0.392021 Cl\n0.062570 0.734306 0.107979 Cl\n0.437430 0.734306 0.607979 Cl\n0.765118 0.951861 0.717196 Cl\n0.734882 0.951861 0.217196 Cl\n0.234882 0.048139 0.282804 Cl\n0.265118 0.048139 0.782804 Cl\n0.796830 0.416732 0.550846 Cl\n0.703170 0.416732 0.050846 Cl\n0.203170 0.583268 0.449154 Cl\n0.296830 0.583268 0.949154 Cl\n0.959248 0.667532 0.687092 Cl\n0.540752 0.667532 0.187092 Cl\n0.040752 0.332468 0.312908 Cl\n0.459248 0.332468 0.812908 Cl\n0.149583 0.217953 0.915168 O\n0.350417 0.217953 0.415168 O\n0.850417 0.782047 0.084832 O\n0.649583 0.782047 0.584832 O\n0.013179 0.262776 0.608841 O\n0.486821 0.262776 0.108841 O\n0.986821 0.737224 0.391159 O\n0.513179 0.737224 0.891159 O\n0.125692 0.296664 0.968327 O\n0.374308 0.296664 0.468327 O\n0.874308 0.703336 0.031673 O\n0.625692 0.703336 0.531673 O\n0.515061 0.020854 0.272730 O\n0.984939 0.020854 0.772730 O\n0.484939 0.979146 0.727270 O\n0.015061 0.979146 0.227270 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Na",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-Na-O-Ru",
"density": 1.531042999115876,
"density_atomic": 0.04479338082909026,
"volume": 1518.0814384039218,
"volume_molar": 13.444264863546598,
"formula_full": "Na4 H24 Ru4 N4 Cl16 O16",
"formula_reduced": "NaH6RuN(ClO)4",
"formula_anonymous": "ABCD4E4F6",
"energy": -297.84346089,
"energy_per_atom": -4.380050895441177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.44346089,
"band_gap": 0.3978000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0128964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.350000Z",
"spacegroup": 14
}
]
}