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{
"id": "mp-7582",
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{
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"structure_string": "Ca1 Y4 Bi4 O12\n1.0\n6.496268 0.307699 0.000003\n0.343804 6.570170 -0.000005\n0.000003 -0.000007 8.386183\nCa Y Bi O\n1 4 4 12\ndirect\n0.485704 0.238492 0.250000 Ca\n0.935743 0.964276 0.750001 Y\n0.627866 0.672726 0.250000 Y\n0.552832 0.487635 0.750000 Y\n0.028682 0.011861 0.249999 Y\n0.004507 0.486010 0.492560 Bi\n0.415241 0.957446 0.569819 Bi\n0.415241 0.957446 0.930181 Bi\n0.004507 0.486010 0.007440 Bi\n0.700154 0.395055 0.417334 O\n0.095377 0.095563 0.539016 O\n0.860554 0.795061 0.089711 O\n0.350911 0.636337 0.943650 O\n0.350912 0.636336 0.556350 O\n0.860553 0.795061 0.410289 O\n0.095376 0.095562 0.960984 O\n0.700154 0.395055 0.082666 O\n0.136463 0.360323 0.250001 O\n0.658023 0.162444 0.750000 O\n0.355714 0.916714 0.250000 O\n0.823816 0.652504 0.750000 O\n",
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"elements": [
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"formula_full": "Ca1 Y4 Bi4 O12",
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"updated_at": "2021-11-28T01:34:31.049000Z",
"spacegroup": 6
},
{
"id": "mp-778001",
"created_at": "2022-09-04T14:39:17.379532Z",
"structure_string": "Tm2 Cl6 O24\n1.0\n4.611962 -7.988152 0.000000\n4.611962 7.988152 0.000000\n0.000000 0.000000 5.675829\nTm Cl O\n2 6 24\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.090667 0.707514 0.250000 Cl\n0.292486 0.383154 0.250000 Cl\n0.616846 0.909333 0.250000 Cl\n0.383154 0.090667 0.750000 Cl\n0.707514 0.616846 0.750000 Cl\n0.909333 0.292486 0.750000 Cl\n0.019954 0.812890 0.250000 O\n0.035888 0.471217 0.750000 O\n0.198176 0.741497 0.041914 O\n0.198176 0.741497 0.458086 O\n0.435329 0.964112 0.750000 O\n0.258503 0.456680 0.458086 O\n0.258503 0.456680 0.041914 O\n0.187110 0.207064 0.250000 O\n0.543320 0.801824 0.041914 O\n0.543320 0.801824 0.458086 O\n0.207064 0.019954 0.750000 O\n0.471217 0.435329 0.250000 O\n0.528783 0.564671 0.750000 O\n0.792936 0.980046 0.250000 O\n0.456680 0.198176 0.541914 O\n0.456680 0.198176 0.958086 O\n0.812890 0.792936 0.750000 O\n0.741497 0.543320 0.958086 O\n0.741497 0.543320 0.541914 O\n0.564671 0.035888 0.250000 O\n0.801824 0.258503 0.958086 O\n0.801824 0.258503 0.541914 O\n0.964112 0.528783 0.250000 O\n0.980046 0.187110 0.750000 O\n",
"nsites": 32,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-O-Tm",
"density": 3.7108255087984685,
"density_atomic": 0.0765171242597421,
"volume": 418.2070393991027,
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"formula_full": "Tm2 Cl6 O24",
"formula_reduced": "Tm(ClO4)3",
"formula_anonymous": "AB3C12",
"energy": -169.52875786,
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"spacegroup": 176
},
{
"id": "mp-770904",
"created_at": "2022-09-04T14:39:19.848305Z",
"structure_string": "Li12 Mn4 B8 O24\n1.0\n-5.077146 6.351965 0.217581\n-0.054074 -3.985751 7.216742\n5.255732 6.409242 0.161382\nLi Mn B O\n12 4 8 24\ndirect\n0.823319 0.893497 0.003541 Li\n0.323324 0.893527 0.503528 Li\n0.676670 0.106464 0.496471 Li\n0.176685 0.106557 0.996483 Li\n0.007067 0.243971 0.309715 Li\n0.507087 0.243956 0.809737 Li\n0.492925 0.756044 0.190287 Li\n0.992937 0.756050 0.690281 Li\n0.472993 0.553024 0.853818 Li\n0.973016 0.553054 0.353766 Li\n0.026981 0.446968 0.646208 Li\n0.527001 0.446970 0.146212 Li\n0.860624 0.227462 0.947715 Mn\n0.639472 0.772472 0.552446 Mn\n0.360622 0.227608 0.447675 Mn\n0.139347 0.772250 0.052100 Mn\n0.282989 0.558972 0.446974 B\n0.782975 0.558909 0.947009 B\n0.217011 0.441082 0.053004 B\n0.717019 0.441005 0.552994 B\n0.428287 0.877753 0.786043 B\n0.928284 0.877750 0.286068 B\n0.071675 0.122340 0.713946 B\n0.571714 0.122247 0.213919 B\n0.551618 0.367384 0.629975 O\n0.051614 0.367401 0.129983 O\n0.948369 0.632603 0.870028 O\n0.448391 0.632603 0.370036 O\n0.481061 0.724536 0.746143 O\n0.981144 0.724552 0.246085 O\n0.018835 0.275610 0.753931 O\n0.518867 0.275478 0.253918 O\n0.519053 0.983116 0.675164 O\n0.019012 0.983165 0.175234 O\n0.980995 0.016896 0.824781 O\n0.480971 0.016877 0.324800 O\n0.222380 0.377328 0.451160 O\n0.722429 0.377237 0.951181 O\n0.277588 0.622718 0.048852 O\n0.777652 0.622640 0.548840 O\n0.166712 0.658688 0.519338 O\n0.666724 0.658648 0.019354 O\n0.333291 0.341335 0.980640 O\n0.833290 0.341274 0.480630 O\n0.198751 0.078975 0.585979 O\n0.698857 0.078913 0.085931 O\n0.301224 0.921095 0.914027 O\n0.801148 0.920994 0.414052 O\n",
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"elements": [
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"B",
"O"
],
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"density": 2.6562144893812882,
"density_atomic": 0.09926244777049735,
"volume": 483.5665559142749,
"volume_molar": 6.066887221967029,
"formula_full": "Li12 Mn4 B8 O24",
"formula_reduced": "Li3Mn(BO3)2",
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"updated_at": "2021-11-28T01:34:41.861000Z",
"spacegroup": 2
},
{
"id": "mp-1233607",
"created_at": "2022-09-04T14:39:14.309311Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.424867 0.164983 -2.888169\n-2.532682 9.565303 -1.744844\n-0.366008 -0.569116 9.901206\nSr Mg Te O\n6 1 8 22\ndirect\n0.279552 0.004514 0.147775 Sr\n0.711386 0.938011 0.884174 Sr\n0.822778 0.050476 0.335455 Sr\n0.145192 0.882255 0.692804 Sr\n0.323417 0.547472 0.608731 Sr\n0.677966 0.495099 0.342987 Sr\n0.276337 0.192393 0.612403 Mg\n0.057462 0.305521 0.236769 Te\n0.915173 0.627678 0.768611 Te\n0.017048 0.194086 0.812054 Te\n0.974338 0.751781 0.229230 Te\n0.440658 0.687198 0.033432 Te\n0.559629 0.307569 0.934940 Te\n0.492863 0.822328 0.463754 Te\n0.629293 0.276044 0.575135 Te\n0.001185 0.593503 0.614586 O\n0.992501 0.461750 0.322651 O\n0.431409 0.632054 0.349738 O\n0.586912 0.461449 0.555119 O\n0.820030 0.169552 0.122336 O\n0.158417 0.761979 0.923098 O\n0.758616 0.106799 0.741542 O\n0.277211 0.879826 0.338179 O\n0.401561 0.803299 0.610444 O\n0.591007 0.190470 0.364902 O\n0.036311 0.111601 0.625590 O\n0.962040 0.842866 0.410708 O\n0.459300 0.326742 0.076293 O\n0.484601 0.722819 0.870839 O\n0.524965 0.877209 0.161319 O\n0.425342 0.117384 0.800645 O\n0.935370 0.897554 0.135254 O\n0.095245 0.058811 0.912337 O\n0.140521 0.240454 0.415029 O\n0.807431 0.773069 0.710856 O\n0.689853 0.640262 0.138748 O\n0.391525 0.379075 0.781258 O\n",
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"elements": [
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"Te",
"O"
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"density_atomic": 0.05395239810915097,
"volume": 685.7897201370992,
"volume_molar": 11.161951963315184,
"formula_full": "Sr6 Mg1 Te8 O22",
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"energy": -227.65565253,
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"spacegroup": 1
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{
"id": "mp-1233738",
"created_at": "2022-09-04T14:39:20.908633Z",
"structure_string": "Mg1 Zn4 Se8 O20\n1.0\n6.325144 -0.119943 -0.276994\n-0.130433 6.839087 -0.037106\n-0.477265 -0.057634 10.969773\nMg Zn Se O\n1 4 8 20\ndirect\n0.941413 0.302635 0.615667 Mg\n0.752414 0.968235 0.911005 Zn\n0.346742 0.521285 0.562623 Zn\n0.235739 0.001109 0.046990 Zn\n0.781848 0.551492 0.412800 Zn\n0.972091 0.380467 0.874030 Se\n0.487098 0.145612 0.661735 Se\n0.983059 0.834977 0.669534 Se\n0.450265 0.615051 0.858496 Se\n0.937408 0.641333 0.148188 Se\n0.448121 0.883933 0.342837 Se\n0.015205 0.131140 0.340257 Se\n0.494103 0.380051 0.169289 Se\n0.839190 0.008385 0.588661 O\n0.212928 0.521802 0.934535 O\n0.243531 0.989996 0.425748 O\n0.678124 0.537502 0.084690 O\n0.256734 0.278824 0.666762 O\n0.612066 0.188351 0.805939 O\n0.823914 0.761021 0.781780 O\n0.355134 0.683291 0.716003 O\n0.862451 0.736358 0.282363 O\n0.318719 0.808806 0.208874 O\n0.129268 0.206940 0.216548 O\n0.659114 0.326972 0.296866 O\n0.044379 0.334475 0.437859 O\n0.501930 0.172740 0.083715 O\n0.941179 0.846171 0.058127 O\n0.474258 0.664915 0.426920 O\n0.959192 0.620062 0.571549 O\n0.455314 0.839508 0.934407 O\n0.037266 0.131994 0.913231 O\n0.614387 0.336416 0.583222 O\n",
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],
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{
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"structure_string": "Mg14 Si1 C1 O16\n1.0\n8.405990 0.000000 0.000000\n0.000000 8.767457 0.000000\n-0.000000 0.000000 4.196064\nMg Si C O\n14 1 1 16\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.265524 0.500000 Mg\n-0.000000 0.734476 0.500000 Mg\n0.500000 0.253439 0.500000 Mg\n0.500000 0.746561 0.500000 Mg\n0.248346 -0.000000 0.500000 Mg\n0.244770 0.500000 0.500000 Mg\n0.751654 -0.000000 0.500000 Mg\n0.755230 0.500000 0.500000 Mg\n0.241574 0.262612 -0.000000 Mg\n0.241574 0.737388 0.000000 Mg\n0.758426 0.262612 -0.000000 Mg\n0.758426 0.737388 0.000000 Mg\n-0.000000 -0.000000 0.000000 Si\n-0.000000 0.500000 0.000000 C\n0.228121 -0.000000 0.000000 O\n0.264082 0.500000 -0.000000 O\n0.771879 -0.000000 -0.000000 O\n0.735918 0.500000 0.000000 O\n0.246732 0.250462 0.500000 O\n0.246732 0.749538 0.500000 O\n0.753268 0.250462 0.500000 O\n0.753268 0.749538 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.190531 -0.000000 O\n-0.000000 0.809469 0.000000 O\n0.500000 0.241680 0.000000 O\n0.500000 0.758320 -0.000000 O\n",
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],
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"volume": 309.2463747657118,
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"formula_full": "Mg14 Si1 C1 O16",
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"spacegroup": 47
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{
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