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{
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{
"id": "mp-1183451",
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{
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"structure_string": "Sr4 Ca1 Y1 Ga2 Cu4 O14\n1.0\n2.697705 11.937491 0.000000\n-2.697705 11.937491 0.000000\n0.000000 1.262311 5.355065\nSr Ca Y Ga Cu O\n4 1 1 2 4 14\ndirect\n0.148256 0.152386 0.864076 Sr\n0.847614 0.851744 0.135924 Sr\n0.346322 0.351014 0.665682 Sr\n0.648986 0.653678 0.334318 Sr\n0.000021 0.999979 0.000000 Ca\n0.499964 0.500036 0.500000 Y\n0.704358 0.795594 0.681601 Ga\n0.204406 0.295642 0.318399 Ga\n0.573388 0.573135 0.926386 Cu\n0.426865 0.426612 0.073614 Cu\n0.926736 0.926563 0.572641 Cu\n0.073437 0.073264 0.427359 Cu\n0.852164 0.648747 0.365057 O\n0.351253 0.147836 0.634943 O\n0.316610 0.809108 0.191308 O\n0.190892 0.683390 0.808692 O\n0.682149 0.192036 0.807272 O\n0.807964 0.317851 0.192728 O\n0.192162 0.160281 0.279667 O\n0.839719 0.807838 0.720333 O\n0.340352 0.307176 0.133325 O\n0.692824 0.659648 0.866675 O\n0.811683 0.322142 0.677368 O\n0.677858 0.188317 0.322632 O\n0.188105 0.678091 0.322268 O\n0.321909 0.811895 0.677732 O\n",
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"formula_full": "Sr4 Ca1 Y1 Ga2 Cu4 O14",
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"updated_at": "2021-11-28T01:37:22.328000Z",
"spacegroup": 5
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{
"id": "mp-1193010",
"created_at": "2022-09-04T14:46:04.984924Z",
"structure_string": "Gd2 Mn17 C3\n1.0\n4.849230 -4.301492 0.000000\n4.849230 4.301492 0.000000\n1.033607 0.000000 6.399181\nGd Mn C\n2 17 3\ndirect\n0.650163 0.650163 0.650163 Gd\n0.349837 0.349837 0.349837 Gd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.721045 0.278955 0.000000 Mn\n0.000000 0.721045 0.278955 Mn\n0.278955 0.000000 0.721045 Mn\n0.000000 0.278955 0.721045 Mn\n0.721045 0.000000 0.278955 Mn\n0.278955 0.721045 0.000000 Mn\n0.338437 0.338437 0.867223 Mn\n0.867223 0.338437 0.338437 Mn\n0.338437 0.867223 0.338437 Mn\n0.661563 0.661563 0.132777 Mn\n0.132777 0.661563 0.661563 Mn\n0.661563 0.132777 0.661563 Mn\n0.906384 0.906384 0.906384 Mn\n0.093616 0.093616 0.093616 Mn\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 22,
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"density": 7.9896870268390545,
"density_atomic": 0.08240933090426214,
"volume": 266.9600609372522,
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"formula_full": "Gd2 Mn17 C3",
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"formula_anonymous": "A2B3C17",
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"spacegroup": 166
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{
"id": "mp-38684",
"created_at": "2022-09-04T14:46:04.986186Z",
"structure_string": "Li4 Mg2 Cl8\n1.0\n-3.705951 3.744303 5.241681\n3.705951 -3.744303 5.241681\n3.705951 3.744303 -5.241681\nLi Mg Cl\n4 2 8\ndirect\n0.884380 0.134380 0.750000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.115620 0.865620 0.250000 Li\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.746621 0.262903 0.016282 Cl\n0.746621 0.730339 0.483718 Cl\n0.749600 0.262191 0.487409 Cl\n0.274782 0.262191 0.012591 Cl\n0.725218 0.737809 0.987409 Cl\n0.250400 0.737809 0.512591 Cl\n0.253379 0.269661 0.516282 Cl\n0.253379 0.737097 0.983718 Cl\n",
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"elements": [
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"density": 2.054697764944256,
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"volume": 290.93852784430555,
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"formula_full": "Li4 Mg2 Cl8",
"formula_reduced": "Li2MgCl4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:15.255000Z",
"spacegroup": 74
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{
"id": "mp-1517020",
"created_at": "2022-09-04T14:46:04.990333Z",
"structure_string": "Na1 Sr1 Eu1 W1 O6\n1.0\n0.000000 -4.218787 -4.218787\n4.218787 -0.000000 -4.218787\n4.218787 -4.218787 0.000000\nNa Sr Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.730951 0.269049 0.269049 O\n0.269049 0.730951 0.730951 O\n0.730951 0.269049 0.730951 O\n0.269049 0.730951 0.269049 O\n0.730951 0.730951 0.269049 O\n0.269049 0.269049 0.730951 O\n",
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"density": 5.997691560134495,
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"formula_full": "Na1 Sr1 Eu1 W1 O6",
"formula_reduced": "NaSrEuWO6",
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"spacegroup": 216
},
{
"id": "mp-1215615",
"created_at": "2022-09-04T14:46:04.998799Z",
"structure_string": "Zn1 Cd1 Ga4 S8\n1.0\n5.510507 0.000000 0.000000\n0.000000 5.510507 0.000000\n0.000000 0.000000 10.412100\nZn Cd Ga S\n1 1 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.253584 Ga\n0.500000 0.000000 0.746416 Ga\n0.243735 0.755095 0.372549 S\n0.732934 0.268823 0.862416 S\n0.756265 0.244905 0.372549 S\n0.267066 0.731177 0.862416 S\n0.731177 0.732934 0.137584 S\n0.244905 0.243735 0.627451 S\n0.268823 0.267066 0.137584 S\n0.755095 0.756265 0.627451 S\n",
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"density": 3.745919759432344,
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"volume": 316.17057374681383,
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"formula_full": "Zn1 Cd1 Ga4 S8",
"formula_reduced": "ZnCd(GaS2)4",
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"energy": -61.23335098,
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{
"id": "mp-1218940",
"created_at": "2022-09-04T14:46:05.018327Z",
"structure_string": "Sr12 Tm3 Ni5 O24\n1.0\n4.892375 4.670303 0.000000\n-4.892375 4.670303 0.000000\n0.000000 0.902907 13.487738\nSr Tm Ni O\n12 3 5 24\ndirect\n0.114746 0.885254 0.000000 Sr\n0.117956 0.882044 0.500000 Sr\n0.751734 0.612415 0.178672 Sr\n0.749289 0.620103 0.687082 Sr\n0.379897 0.250711 0.312918 Sr\n0.387585 0.248266 0.821328 Sr\n0.251959 0.377450 0.062829 Sr\n0.246593 0.380418 0.566849 Sr\n0.622550 0.748041 0.937171 Sr\n0.619582 0.753407 0.433151 Sr\n0.880533 0.122072 0.241844 Sr\n0.877928 0.119467 0.758156 Sr\n0.747567 0.252433 0.500000 Tm\n0.250239 0.750816 0.247185 Tm\n0.249184 0.749761 0.752815 Tm\n0.505462 0.002706 0.122204 Ni\n0.498485 0.000760 0.626701 Ni\n0.997294 0.494538 0.877796 Ni\n0.999240 0.501515 0.373299 Ni\n0.752636 0.247364 0.000000 Ni\n0.788766 0.962413 0.080836 O\n0.784199 0.959803 0.580979 O\n0.587842 0.282487 0.139960 O\n0.586166 0.286906 0.647970 O\n0.466749 0.081703 0.987034 O\n0.457500 0.093299 0.477966 O\n0.092368 0.461290 0.226390 O\n0.083927 0.457025 0.737861 O\n0.284791 0.584233 0.896384 O\n0.287677 0.592280 0.394700 O\n0.957275 0.787441 0.329201 O\n0.960255 0.789098 0.832301 O\n0.210902 0.039745 0.167699 O\n0.212559 0.042725 0.670799 O\n0.415767 0.715209 0.103616 O\n0.407720 0.712323 0.605300 O\n0.542975 0.916073 0.262139 O\n0.538710 0.907632 0.773610 O\n0.918297 0.533251 0.012966 O\n0.906701 0.542500 0.522034 O\n0.713094 0.413834 0.352030 O\n0.717513 0.412158 0.860040 O\n0.037587 0.211234 0.919164 O\n0.040197 0.215801 0.419021 O\n",
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"formula_full": "Sr12 Tm3 Ni5 O24",
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{
"id": "mp-1215024",
"created_at": "2022-09-04T14:46:05.067279Z",
"structure_string": "Al8 As8 O48\n1.0\n8.892534 0.000000 0.000000\n0.000000 10.013662 0.000000\n0.000000 0.000000 10.054259\nAl As O\n8 8 48\ndirect\n0.358627 0.188346 0.127186 Al\n0.641373 0.811654 0.872814 Al\n0.141373 0.811654 0.627186 Al\n0.641373 0.688346 0.372814 Al\n0.858627 0.188346 0.372814 Al\n0.358627 0.311654 0.627186 Al\n0.858627 0.311654 0.872814 Al\n0.141373 0.688346 0.127186 Al\n0.040827 0.364077 0.161335 As\n0.959173 0.635923 0.838665 As\n0.459173 0.635923 0.661335 As\n0.959173 0.864077 0.338665 As\n0.540827 0.364077 0.338665 As\n0.040827 0.135923 0.661335 As\n0.540827 0.135923 0.838665 As\n0.459173 0.864077 0.161335 As\n0.475455 0.034917 0.169948 O\n0.524545 0.965083 0.830052 O\n0.024545 0.965083 0.669948 O\n0.524545 0.534917 0.330052 O\n0.975455 0.034917 0.330052 O\n0.475455 0.465083 0.669948 O\n0.975455 0.465083 0.830052 O\n0.024545 0.534917 0.169948 O\n0.215588 0.324222 0.102693 O\n0.784412 0.675778 0.897307 O\n0.284412 0.675778 0.602693 O\n0.784412 0.824222 0.397307 O\n0.715588 0.324222 0.397307 O\n0.215588 0.175778 0.602693 O\n0.715588 0.175778 0.897307 O\n0.284412 0.824222 0.102693 O\n0.402797 0.305903 0.446275 O\n0.597203 0.694097 0.553725 O\n0.097203 0.694097 0.946275 O\n0.597203 0.805903 0.053725 O\n0.902797 0.305903 0.053725 O\n0.402797 0.194097 0.946275 O\n0.902797 0.194097 0.553725 O\n0.097203 0.805903 0.446275 O\n0.200217 0.077107 0.051691 O\n0.799783 0.922893 0.948309 O\n0.299783 0.922893 0.551691 O\n0.799783 0.577107 0.448309 O\n0.700217 0.077107 0.448309 O\n0.200217 0.422893 0.551691 O\n0.700217 0.422893 0.948309 O\n0.299783 0.577107 0.051691 O\n0.280574 0.129120 0.294743 O\n0.719426 0.870880 0.705257 O\n0.219426 0.870880 0.794743 O\n0.719426 0.629120 0.205257 O\n0.780574 0.129120 0.205257 O\n0.280574 0.370880 0.794743 O\n0.780574 0.370880 0.705257 O\n0.219426 0.629120 0.294743 O\n0.008684 0.296968 0.313075 O\n0.991316 0.703032 0.686925 O\n0.491316 0.703032 0.813075 O\n0.991316 0.796968 0.186925 O\n0.508684 0.296968 0.186925 O\n0.008684 0.203032 0.813075 O\n0.508684 0.203032 0.686925 O\n0.491316 0.796968 0.313075 O\n",
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"volume": 895.2998899331714,
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{
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"structure_string": "Yb1 H9 C5 N2 O8\n1.0\n3.701833 5.790404 0.000000\n-3.701833 5.790404 0.000000\n0.000000 2.226925 6.420437\nYb H C N O\n1 9 5 2 8\ndirect\n0.358704 0.641296 0.000000 Yb\n0.005235 0.448133 0.431746 H\n0.551867 0.994765 0.568254 H\n0.085701 0.167456 0.539935 H\n0.832544 0.914299 0.460065 H\n0.805304 0.205064 0.809588 H\n0.794936 0.194696 0.190412 H\n0.831366 0.785405 0.876329 H\n0.214595 0.168634 0.123671 H\n0.436013 0.563987 0.500000 H\n0.813876 0.357513 0.705626 C\n0.642487 0.186124 0.294374 C\n0.835292 0.691887 0.039804 C\n0.308113 0.164708 0.960196 C\n0.283607 0.716393 0.500000 C\n0.980560 0.323977 0.545902 N\n0.676023 0.019440 0.454098 N\n0.218709 0.797031 0.662612 O\n0.202969 0.781291 0.337388 O\n0.676954 0.539964 0.739566 O\n0.460036 0.323046 0.260434 O\n0.997987 0.656443 0.115654 O\n0.343557 0.002013 0.884346 O\n0.674337 0.635371 0.124271 O\n0.364629 0.325663 0.875729 O\n",
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{
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{
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"structure_string": "Ga2 Ag2 Te4\n1.0\n-3.206795 3.206795 6.172480\n3.206795 -3.206795 6.172480\n3.206795 3.206795 -6.172480\nGa Ag Te\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.141806 0.125000 0.516806 Te\n0.875000 0.391806 0.016806 Te\n0.375000 0.858194 0.983194 Te\n0.608194 0.625000 0.483194 Te\n",
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"formula_full": "Ga2 Ag2 Te4",
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}