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{
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{
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{
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"created_at": "2022-09-04T14:39:12.432539Z",
"structure_string": "Yb8 Cu8 O20\n1.0\n3.493348 0.000000 0.000000\n0.000000 10.482153 0.000000\n0.000000 0.000000 12.570776\nYb Cu O\n8 8 20\ndirect\n0.318338 0.546455 0.832458 Yb\n0.681662 0.453545 0.332458 Yb\n0.181662 0.046455 0.832458 Yb\n0.818338 0.953545 0.332458 Yb\n0.323080 0.703921 0.500100 Yb\n0.676920 0.296079 0.000100 Yb\n0.176920 0.203921 0.500100 Yb\n0.823080 0.796079 0.000100 Yb\n0.860652 0.761789 0.713636 Cu\n0.139348 0.238211 0.213636 Cu\n0.639348 0.261789 0.713636 Cu\n0.360652 0.738211 0.213636 Cu\n0.856715 0.488295 0.615738 Cu\n0.143285 0.511705 0.115738 Cu\n0.643285 0.988295 0.615738 Cu\n0.356715 0.011705 0.115738 Cu\n0.323437 0.938915 0.983202 O\n0.676563 0.061085 0.483202 O\n0.176563 0.438915 0.983202 O\n0.823437 0.561085 0.483202 O\n0.666896 0.919260 0.753441 O\n0.333104 0.080740 0.253441 O\n0.833104 0.419260 0.753441 O\n0.166896 0.580740 0.253441 O\n0.140591 0.624120 0.665696 O\n0.859409 0.375880 0.165696 O\n0.359409 0.124120 0.665696 O\n0.640591 0.875880 0.165696 O\n0.841156 0.831423 0.575430 O\n0.158844 0.168577 0.075430 O\n0.658844 0.331423 0.575430 O\n0.341156 0.668577 0.075430 O\n0.320928 0.810764 0.345699 O\n0.679072 0.189236 0.845699 O\n0.179072 0.310764 0.345699 O\n0.820928 0.689236 0.845699 O\n",
"nsites": 36,
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"formula_full": "Yb8 Cu8 O20",
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"formula_anonymous": "A2B2C5",
"energy": -224.55624063,
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{
"id": "mp-1036735",
"created_at": "2022-09-04T14:39:12.434255Z",
"structure_string": "Mg30 V1 Cd1 O32\n1.0\n8.571304 0.000000 0.000000\n0.000000 8.571304 0.000000\n0.000000 0.000000 8.569593\nMg V Cd O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248159 0.248159 0.000000 Mg\n0.751841 0.248159 0.000000 Mg\n0.248159 0.751841 0.000000 Mg\n0.751841 0.751841 0.000000 Mg\n0.249834 0.249834 0.500000 Mg\n0.750166 0.249834 0.500000 Mg\n0.249834 0.750166 0.500000 Mg\n0.750166 0.750166 0.500000 Mg\n0.250366 0.000000 0.250497 Mg\n0.749634 0.000000 0.250497 Mg\n0.247629 0.500000 0.252211 Mg\n0.752371 0.500000 0.252211 Mg\n0.250366 0.000000 0.749503 Mg\n0.749634 0.000000 0.749503 Mg\n0.247629 0.500000 0.747789 Mg\n0.752371 0.500000 0.747789 Mg\n0.000000 0.250366 0.250497 Mg\n0.500000 0.247629 0.252211 Mg\n0.000000 0.749634 0.250497 Mg\n0.500000 0.752371 0.252211 Mg\n0.000000 0.250366 0.749503 Mg\n0.500000 0.247629 0.747789 Mg\n0.000000 0.749634 0.749503 Mg\n0.500000 0.752371 0.747789 Mg\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.255119 O\n0.500000 0.000000 0.252191 O\n0.000000 0.500000 0.252191 O\n0.500000 0.500000 0.263897 O\n0.000000 0.000000 0.744881 O\n0.500000 0.000000 0.747809 O\n0.000000 0.500000 0.747809 O\n0.500000 0.500000 0.736103 O\n0.250201 0.250201 0.249358 O\n0.749799 0.250201 0.249358 O\n0.250201 0.749799 0.249358 O\n0.749799 0.749799 0.249358 O\n0.250201 0.250201 0.750642 O\n0.749799 0.250201 0.750642 O\n0.250201 0.749799 0.750642 O\n0.749799 0.749799 0.750642 O\n0.253408 0.000000 0.000000 O\n0.746592 0.000000 0.000000 O\n0.236513 0.500000 0.000000 O\n0.763487 0.500000 0.000000 O\n0.249843 0.000000 0.500000 O\n0.750157 0.000000 0.500000 O\n0.248201 0.500000 0.500000 O\n0.751799 0.500000 0.500000 O\n0.000000 0.253408 0.000000 O\n0.500000 0.236513 0.000000 O\n0.000000 0.746592 0.000000 O\n0.500000 0.763487 0.000000 O\n0.000000 0.249843 0.500000 O\n0.500000 0.248201 0.500000 O\n0.000000 0.750157 0.500000 O\n0.500000 0.751799 0.500000 O\n",
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"elements": [
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],
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"density": 3.70434718558232,
"density_atomic": 0.10165435300829348,
"volume": 629.584450700095,
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"formula_full": "Mg30 V1 Cd1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -405.55596955,
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"updated_at": "2021-11-28T01:34:34.281000Z",
"spacegroup": 123
},
{
"id": "mp-645158",
"created_at": "2022-09-04T14:39:12.437346Z",
"structure_string": "La4 Mn4 O12\n1.0\n10.297857 0.000000 0.000000\n0.000000 5.674393 0.000000\n0.000000 1.996465 5.703882\nLa Mn O\n4 4 12\ndirect\n0.667733 0.028421 0.498110 La\n0.167733 0.971579 0.001890 La\n0.832267 0.028421 0.998110 La\n0.332267 0.971579 0.501890 La\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.373505 0.225313 0.065524 O\n0.141447 0.741102 0.419980 O\n0.005682 0.167492 0.147767 O\n0.626495 0.774687 0.934476 O\n0.858553 0.258898 0.580020 O\n0.505682 0.832508 0.352233 O\n0.126495 0.225313 0.565524 O\n0.358553 0.741102 0.919980 O\n0.994318 0.832508 0.852233 O\n0.494318 0.167492 0.647767 O\n0.873505 0.774687 0.434476 O\n0.641447 0.258898 0.080020 O\n",
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"density": 4.8195168444997165,
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"volume": 333.3011408804232,
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"formula_full": "La4 Mn4 O12",
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{
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"created_at": "2022-09-04T14:39:12.376503Z",
"structure_string": "Li2 B24 P2 C2\n1.0\n-2.886409 4.070458 5.088052\n2.886409 -4.070458 5.088052\n2.886409 4.070458 -5.088052\nLi B P C\n2 24 2 2\ndirect\n0.065445 0.748252 0.817194 Li\n0.931058 0.248252 0.182806 Li\n0.866103 0.832362 0.533741 B\n0.298621 0.332362 0.466259 B\n0.143182 0.166314 0.476867 B\n0.689447 0.666314 0.523133 B\n0.269591 0.089711 0.679880 B\n0.409831 0.589711 0.320120 B\n0.752226 0.911540 0.340686 B\n0.570853 0.411540 0.659314 B\n0.105204 0.780117 0.508448 B\n0.271669 0.596756 0.491552 B\n0.271669 0.280117 0.174914 B\n0.105204 0.096756 0.825086 B\n0.901301 0.222832 0.502847 B\n0.719985 0.398454 0.497153 B\n0.719985 0.722832 0.821531 B\n0.901301 0.898454 0.178469 B\n0.134023 0.824774 0.295522 B\n0.529252 0.838501 0.704478 B\n0.529252 0.324774 0.190751 B\n0.134023 0.338501 0.809249 B\n0.882624 0.162337 0.704922 B\n0.457415 0.177702 0.295078 B\n0.457415 0.662337 0.779713 B\n0.882624 0.677702 0.220287 B\n0.458507 0.828337 0.130170 P\n0.698167 0.328337 0.869830 P\n0.517525 0.144941 0.872584 C\n0.272357 0.644941 0.127416 C\n",
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"volume": 239.11822622488728,
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{
"id": "mp-1247677",
"created_at": "2022-09-04T14:39:12.390816Z",
"structure_string": "Ca8 Mn6 Al2 O20\n1.0\n7.947905 0.000000 -0.143404\n0.000000 7.550163 0.000000\n-0.133328 0.000000 7.603847\nCa Mn Al O\n8 6 2 20\ndirect\n0.293582 0.257803 0.221439 Ca\n0.229595 0.266101 0.740477 Ca\n0.293582 0.742197 0.221439 Ca\n0.229595 0.733899 0.740477 Ca\n0.742617 0.269423 0.264319 Ca\n0.777429 0.264834 0.726000 Ca\n0.742617 0.730577 0.264319 Ca\n0.777429 0.735166 0.726000 Ca\n0.995951 0.500000 0.977031 Mn\n0.997852 0.500000 0.473737 Mn\n0.550818 0.000000 0.998431 Mn\n0.490253 0.000000 0.532501 Mn\n0.497370 0.500000 0.981853 Mn\n0.498827 0.500000 0.490886 Mn\n0.987265 0.000000 0.039529 Al\n0.050902 0.000000 0.451250 Al\n0.951407 0.500000 0.223463 O\n0.024095 0.500000 0.723827 O\n0.481772 0.000000 0.257458 O\n0.633590 0.000000 0.759871 O\n0.523253 0.500000 0.238934 O\n0.125870 0.000000 0.231389 O\n0.235261 0.000000 0.593403 O\n0.252548 0.500000 0.997208 O\n0.251232 0.500000 0.465255 O\n0.784650 0.000000 0.124348 O\n0.732748 0.500000 0.928995 O\n0.740548 0.500000 0.510835 O\n0.017940 0.202163 0.929384 O\n0.943904 0.201280 0.484950 O\n0.017940 0.797837 0.929384 O\n0.943904 0.798720 0.484950 O\n0.466567 0.242500 0.969145 O\n0.500259 0.253529 0.539187 O\n0.466567 0.757500 0.969145 O\n0.500259 0.746471 0.539187 O\n",
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"volume": 456.1471280882867,
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"formula_full": "Ca8 Mn6 Al2 O20",
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"spacegroup": 6
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{
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"created_at": "2022-09-04T14:39:12.405384Z",
"structure_string": "Si7 C7\n1.0\n17.732397 -1.547739 0.000000\n17.732397 1.547739 0.000000\n17.597306 0.000000 2.677356\nSi C\n7 7\ndirect\n0.809526 0.809526 0.809526 Si\n0.714227 0.714227 0.714227 Si\n0.571424 0.571424 0.571424 Si\n0.428549 0.428549 0.428549 Si\n0.285734 0.285734 0.285734 Si\n0.190435 0.190435 0.190435 Si\n0.999982 0.999982 0.999982 Si\n0.845245 0.845245 0.845245 C\n0.749944 0.749944 0.749944 C\n0.607245 0.607245 0.607245 C\n0.464371 0.464371 0.464371 C\n0.321452 0.321452 0.321452 C\n0.226151 0.226151 0.226151 C\n0.035712 0.035712 0.035712 C\n",
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"energy": -105.30280962,
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{
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"created_at": "2022-09-04T14:39:12.421956Z",
"structure_string": "Sr8 Mg1 P4 I4 O16\n1.0\n-0.101708 -0.009159 -9.225762\n0.040062 -8.945494 -0.041373\n-8.889762 0.032775 3.654445\nSr Mg P I O\n8 1 4 4 16\ndirect\n0.952681 0.803520 0.839154 Sr\n0.754234 0.290952 0.294832 Sr\n0.010102 0.188128 0.096353 Sr\n0.469762 0.699235 0.863583 Sr\n0.442305 0.838538 0.222909 Sr\n0.039110 0.330065 0.753639 Sr\n0.522754 0.180775 0.769871 Sr\n0.958191 0.679658 0.222881 Sr\n0.390064 0.302834 0.202065 Mg\n0.219890 0.568639 0.020843 P\n0.247468 0.057225 0.944256 P\n0.760192 0.455372 0.941080 P\n0.732832 0.949156 0.043817 P\n0.165576 0.311192 0.462948 I\n0.290259 0.823641 0.500276 I\n0.803188 0.604350 0.495628 I\n0.734414 0.050513 0.546149 I\n0.142499 0.584901 0.847050 O\n0.295275 0.090767 0.117772 O\n0.839480 0.429619 0.115812 O\n0.635118 0.933948 0.873312 O\n0.793106 0.619640 0.913942 O\n0.727536 0.114576 0.092536 O\n0.187416 0.404113 0.057946 O\n0.302549 0.897036 0.930246 O\n0.308734 0.176466 0.864469 O\n0.147393 0.685751 0.097011 O\n0.673176 0.833881 0.130412 O\n0.831011 0.334478 0.866018 O\n0.909183 0.915402 0.074424 O\n0.580890 0.432998 0.882013 O\n0.064501 0.070288 0.877578 O\n0.397236 0.599487 0.074890 O\n",
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