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{
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{
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"structure_string": "Ca2 Mg12 Sb2\n1.0\n5.415906 0.000000 0.000000\n0.000000 6.292153 0.000000\n0.000000 0.000000 11.657814\nCa Mg Sb\n2 12 2\ndirect\n0.500000 0.000000 0.169532 Ca\n0.500000 0.500000 0.669532 Ca\n0.500000 0.248770 0.417475 Mg\n0.500000 0.751230 0.417475 Mg\n0.000000 0.746417 0.078809 Mg\n0.000000 0.253583 0.078809 Mg\n0.000000 0.000000 0.338071 Mg\n0.000000 0.500000 0.335576 Mg\n0.500000 0.748770 0.917475 Mg\n0.500000 0.251230 0.917475 Mg\n0.000000 0.246417 0.578809 Mg\n0.000000 0.753583 0.578809 Mg\n0.000000 0.500000 0.838071 Mg\n0.000000 0.000000 0.835576 Mg\n0.500000 0.500000 0.164250 Sb\n0.500000 0.000000 0.664250 Sb\n",
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{
"id": "mp-1188179",
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"structure_string": "Er4 Al6 Ge8\n1.0\n2.998809 -7.359926 0.000000\n2.998809 7.359926 0.000000\n0.000000 0.000000 7.867614\nEr Al Ge\n4 6 8\ndirect\n0.113766 0.886234 0.417892 Er\n0.886234 0.113766 0.582108 Er\n0.386234 0.613766 0.917892 Er\n0.613766 0.386234 0.082108 Er\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.032667 0.467333 0.250000 Al\n0.467333 0.032667 0.750000 Al\n0.967333 0.532667 0.750000 Al\n0.532667 0.967333 0.250000 Al\n0.204361 0.295639 0.250000 Ge\n0.295639 0.204361 0.750000 Ge\n0.795639 0.704361 0.750000 Ge\n0.704361 0.795639 0.250000 Ge\n0.184497 0.815503 0.051555 Ge\n0.815503 0.184497 0.948445 Ge\n0.315503 0.684497 0.551555 Ge\n0.684497 0.315503 0.448445 Ge\n",
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"formula_full": "Er4 Al6 Ge8",
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{
"id": "mp-1047910",
"created_at": "2022-09-04T14:39:05.530456Z",
"structure_string": "Ba4 Zn4 Cr4 F28\n1.0\n10.065830 0.000000 0.000000\n0.000000 5.672034 0.000000\n0.000000 0.523069 9.700835\nBa Zn Cr F\n4 4 4 28\ndirect\n0.320183 0.739304 0.498851 Ba\n0.820183 0.260696 0.001149 Ba\n0.679817 0.260696 0.501149 Ba\n0.179817 0.739304 0.998851 Ba\n0.399065 0.303698 0.810905 Zn\n0.899065 0.696302 0.689095 Zn\n0.100935 0.303698 0.310905 Zn\n0.600935 0.696302 0.189095 Zn\n0.612825 0.804786 0.812764 Cr\n0.387175 0.195214 0.187236 Cr\n0.887175 0.804786 0.312764 Cr\n0.112825 0.195214 0.687236 Cr\n0.443840 0.891555 0.122205 F\n0.049186 0.638829 0.370152 F\n0.706413 0.524324 0.751977 F\n0.293587 0.475676 0.248023 F\n0.457744 0.110766 0.366306 F\n0.808250 0.739267 0.497556 F\n0.775836 0.975928 0.752895 F\n0.957744 0.889234 0.133694 F\n0.450814 0.638829 0.870152 F\n0.206413 0.475676 0.748023 F\n0.056160 0.891555 0.622205 F\n0.556160 0.108445 0.877795 F\n0.275836 0.024072 0.747105 F\n0.957216 0.612033 0.875859 F\n0.542256 0.889234 0.633694 F\n0.042256 0.110766 0.866306 F\n0.224164 0.024072 0.247105 F\n0.943840 0.108445 0.377795 F\n0.457216 0.387967 0.624141 F\n0.950814 0.361171 0.629848 F\n0.042784 0.387967 0.124141 F\n0.724164 0.975928 0.252895 F\n0.542784 0.612033 0.375859 F\n0.308250 0.260733 0.002444 F\n0.191750 0.260733 0.502444 F\n0.691750 0.739267 0.997556 F\n0.549186 0.361171 0.129848 F\n0.793587 0.524324 0.251977 F\n",
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"formula_full": "Ba4 Zn4 Cr4 F28",
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"updated_at": "2021-11-28T01:34:29.205000Z",
"spacegroup": 14
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{
"id": "mp-1234281",
"created_at": "2022-09-04T14:39:05.533495Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.410763 4.719089 3.070494\n0.858115 5.758449 -3.230321\n-5.161013 -0.838061 -3.037371\nCa Mn O F\n1 6 5 7\ndirect\n0.650718 0.847699 0.359955 Ca\n0.842843 0.590459 0.757339 Mn\n0.672834 0.357577 0.331804 Mn\n0.320494 0.623555 0.746563 Mn\n0.159313 0.312477 0.322926 Mn\n0.496488 0.078677 0.954788 Mn\n0.993248 0.041935 0.943756 Mn\n0.611320 0.584754 0.592975 O\n0.971146 0.246072 0.187608 O\n0.708476 0.102689 0.093139 O\n0.021968 0.764080 0.832074 O\n0.355368 0.046190 0.246179 O\n0.653768 0.066428 0.642561 F\n0.331073 0.392537 0.984441 F\n0.303580 0.966240 0.826459 F\n0.353080 0.407473 0.459752 F\n0.651131 0.616665 0.087268 F\n0.002936 0.271959 0.680828 F\n0.983548 0.609616 0.387084 F\n",
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"elements": [
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{
"id": "mp-558067",
"created_at": "2022-09-04T14:39:05.536132Z",
"structure_string": "Na16 Hf2 Mo12 O48\n1.0\n11.705604 0.000000 0.000000\n0.000000 9.911969 0.000000\n0.000000 5.738770 10.563370\nNa Hf Mo O\n16 2 12 48\ndirect\n0.432718 0.834020 0.289289 Na\n0.781910 0.414108 0.899120 Na\n0.218090 0.585892 0.100880 Na\n0.932718 0.165980 0.210711 Na\n0.037195 0.332092 0.372530 Na\n0.718090 0.414108 0.399120 Na\n0.462805 0.332092 0.872530 Na\n0.684450 0.774882 0.810510 Na\n0.962805 0.667908 0.627470 Na\n0.281910 0.585892 0.600880 Na\n0.315550 0.225118 0.189490 Na\n0.567282 0.165980 0.710711 Na\n0.537195 0.667908 0.127470 Na\n0.067282 0.834020 0.789289 Na\n0.815550 0.774882 0.310510 Na\n0.184450 0.225118 0.689490 Na\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.390747 0.727061 0.820203 Mo\n0.186070 0.989974 0.493385 Mo\n0.686070 0.010026 0.006615 Mo\n0.313930 0.989974 0.993385 Mo\n0.109253 0.727061 0.320203 Mo\n0.603525 0.606116 0.588386 Mo\n0.396475 0.393884 0.411614 Mo\n0.813930 0.010026 0.506615 Mo\n0.103525 0.393884 0.911614 Mo\n0.896475 0.606116 0.088386 Mo\n0.609253 0.272939 0.179797 Mo\n0.890747 0.272939 0.679797 Mo\n0.439793 0.907539 0.681749 O\n0.617974 0.417412 0.226982 O\n0.849041 0.207303 0.410087 O\n0.521275 0.434159 0.650384 O\n0.349041 0.792697 0.089913 O\n0.702954 0.603536 0.477819 O\n0.478725 0.565841 0.349616 O\n0.117974 0.582588 0.273018 O\n0.743907 0.247120 0.122794 O\n0.171443 0.074196 0.593392 O\n0.328557 0.074196 0.093392 O\n0.011257 0.217523 0.991359 O\n0.664938 0.979983 0.571284 O\n0.650959 0.207303 0.910087 O\n0.256093 0.752880 0.877206 O\n0.756093 0.247120 0.622794 O\n0.835062 0.979983 0.071284 O\n0.909012 0.911148 0.636909 O\n0.882026 0.417412 0.726982 O\n0.988743 0.782477 0.008641 O\n0.001023 0.675142 0.436023 O\n0.501023 0.324858 0.063977 O\n0.998977 0.324858 0.563977 O\n0.939793 0.092461 0.818251 O\n0.560207 0.092461 0.318251 O\n0.409012 0.088852 0.863091 O\n0.382026 0.582588 0.773018 O\n0.590988 0.911148 0.136909 O\n0.243907 0.752880 0.377206 O\n0.498977 0.675142 0.936023 O\n0.488743 0.217523 0.491359 O\n0.164938 0.020017 0.928716 O\n0.150959 0.792697 0.589913 O\n0.021275 0.565841 0.849616 O\n0.978725 0.434159 0.150384 O\n0.177688 0.387838 0.784405 O\n0.297046 0.396464 0.522181 O\n0.677688 0.612162 0.715595 O\n0.090988 0.088852 0.363091 O\n0.060207 0.907539 0.181749 O\n0.828557 0.925804 0.406608 O\n0.335062 0.020017 0.428716 O\n0.797046 0.603536 0.977819 O\n0.322312 0.387838 0.284405 O\n0.511257 0.782477 0.508641 O\n0.202954 0.396464 0.022181 O\n0.671443 0.925804 0.906608 O\n0.822312 0.612162 0.215595 O\n",
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{
"id": "mp-1227539",
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"structure_string": "Ca4 Al4 O10\n1.0\n-5.381930 0.000000 -0.074852\n-0.077971 0.000000 -5.415848\n-2.729950 -7.263812 -2.745350\nCa Al O\n4 4 10\ndirect\n0.631946 0.632165 0.786530 Ca\n0.368054 0.367835 0.213470 Ca\n0.081525 0.081306 0.786530 Ca\n0.918475 0.918694 0.213470 Ca\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.672587 0.320475 0.500000 Al\n0.327413 0.679525 0.500000 Al\n0.261811 0.261811 0.976379 O\n0.247155 0.747155 0.005690 O\n0.752845 0.252845 0.994310 O\n0.738189 0.738189 0.023621 O\n0.668048 0.101651 0.715865 O\n0.331952 0.898349 0.284135 O\n0.116088 0.682484 0.715865 O\n0.883912 0.317516 0.284135 O\n0.668863 0.658014 0.500000 O\n0.331137 0.341986 0.500000 O\n",
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"formula_full": "Ca4 Al4 O10",
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{
"id": "mp-1047502",
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"structure_string": "Al2 Bi6 F30\n1.0\n11.023349 0.000000 0.000000\n0.000000 5.746459 0.000000\n0.000000 2.769973 10.658778\nAl Bi F\n2 6 30\ndirect\n0.250000 0.742912 0.746553 Al\n0.750000 0.257088 0.253447 Al\n0.500000 0.000000 0.000000 Bi\n0.446324 0.619058 0.336099 Bi\n0.553676 0.380942 0.663901 Bi\n0.000000 0.000000 0.000000 Bi\n0.053676 0.619058 0.336099 Bi\n0.946324 0.380942 0.663901 Bi\n0.250000 0.718750 0.902564 F\n0.250000 0.525809 0.318374 F\n0.250000 0.008239 0.642121 F\n0.750000 0.281250 0.097436 F\n0.750000 0.991761 0.357879 F\n0.750000 0.474191 0.681626 F\n0.615557 0.258668 0.892335 F\n0.579820 0.922244 0.178791 F\n0.591825 0.631376 0.478727 F\n0.384443 0.741332 0.107665 F\n0.408175 0.368624 0.521273 F\n0.420180 0.077756 0.821209 F\n0.901244 0.741832 0.951959 F\n0.881145 0.405909 0.281013 F\n0.889659 0.067318 0.624480 F\n0.098756 0.258168 0.048041 F\n0.110341 0.932682 0.375520 F\n0.118855 0.594091 0.718987 F\n0.401244 0.258168 0.048041 F\n0.389659 0.932682 0.375520 F\n0.381145 0.594091 0.718987 F\n0.598756 0.741832 0.951959 F\n0.618855 0.405909 0.281013 F\n0.610341 0.067318 0.624480 F\n0.884443 0.258668 0.892335 F\n0.920180 0.922244 0.178791 F\n0.908175 0.631376 0.478727 F\n0.115557 0.741332 0.107665 F\n0.091825 0.368624 0.521273 F\n0.079820 0.077756 0.821209 F\n",
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{
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"structure_string": "Hf2 Mn1 Tc1\n1.0\n-4.649635 5.654562 8.002524\n4.649635 -5.654562 8.002524\n4.649635 5.654562 -8.002524\nHf Mn Tc\n2 1 1\ndirect\n0.000000 0.260259 0.260259 Hf\n0.000000 0.739741 0.739741 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tc\n",
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},
{
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"structure_string": "Sb6 Cl2 O8\n1.0\n5.526474 0.000000 0.000000\n0.000000 5.734142 0.000000\n0.000000 0.858080 9.638038\nSb Cl O\n6 2 8\ndirect\n0.695463 0.301659 0.792888 Sb\n0.826822 0.750000 0.500000 Sb\n0.173178 0.250000 0.500000 Sb\n0.695463 0.198341 0.207112 Sb\n0.304537 0.698341 0.207112 Sb\n0.304537 0.801659 0.792888 Sb\n0.710091 0.750000 0.000000 Cl\n0.289909 0.250000 0.000000 Cl\n0.084375 0.898767 0.619973 O\n0.084375 0.601233 0.380027 O\n0.915625 0.101233 0.380027 O\n0.915625 0.398767 0.619973 O\n0.474367 0.547778 0.701935 O\n0.525633 0.452222 0.298065 O\n0.474367 0.952222 0.298065 O\n0.525633 0.047778 0.701935 O\n",
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"elements": [
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],
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"density": 5.053300833595891,
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"formula_full": "Sb6 Cl2 O8",
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"spacegroup": 13
},
{
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"structure_string": "Mg4 Si4 O12\n1.0\n4.476381 4.759637 0.000000\n-4.476381 4.759637 0.000000\n0.000000 1.135909 4.930810\nMg Si O\n4 4 12\ndirect\n0.096968 0.903032 0.750000 Mg\n0.903032 0.096968 0.250000 Mg\n0.729564 0.270436 0.750000 Mg\n0.270436 0.729564 0.250000 Mg\n0.207256 0.387694 0.782787 Si\n0.612306 0.792744 0.717213 Si\n0.792744 0.612306 0.217213 Si\n0.387694 0.207256 0.282787 Si\n0.408273 0.294895 0.573736 O\n0.705105 0.591727 0.926264 O\n0.591727 0.705105 0.426264 O\n0.294895 0.408273 0.073736 O\n0.612989 0.145691 0.131929 O\n0.854309 0.387011 0.368071 O\n0.387011 0.854309 0.868071 O\n0.145691 0.612989 0.631929 O\n0.029173 0.213020 0.858335 O\n0.786980 0.970827 0.641665 O\n0.970827 0.786980 0.141665 O\n0.213020 0.029173 0.358335 O\n",
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"formula_full": "Mg4 Si4 O12",
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"formula_anonymous": "ABC3",
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},
{
"id": "mp-1573669",
"created_at": "2022-09-04T14:39:05.558726Z",
"structure_string": "Ca10 Sc4 Co4 O24\n1.0\n-0.337426 6.419424 -0.220565\n-6.489769 0.106233 6.761508\n6.380429 0.000842 6.100091\nCa Sc Co O\n10 4 4 24\ndirect\n0.614464 0.317904 0.566093 Ca\n0.618599 0.815741 0.067363 Ca\n0.739379 0.135355 0.245695 Ca\n0.742899 0.632473 0.745024 Ca\n0.120492 0.186162 0.571802 Ca\n0.121126 0.684241 0.075446 Ca\n0.892657 0.808950 0.434411 Ca\n0.887887 0.314510 0.934377 Ca\n0.253497 0.863947 0.742951 Ca\n0.254253 0.368163 0.244044 Ca\n0.247443 0.001308 0.251197 Sc\n0.251504 0.499150 0.749481 Sc\n0.745793 0.002135 0.751804 Sc\n0.742835 0.503512 0.253814 Sc\n0.502444 0.500920 0.996593 Co\n0.002621 0.496545 0.501066 Co\n0.502154 0.995962 0.497856 Co\n0.006247 0.000309 0.997857 Co\n0.072982 0.658879 0.628685 O\n0.068644 0.161882 0.130699 O\n0.207560 0.949032 0.480913 O\n0.211720 0.449287 0.979188 O\n0.911357 0.335067 0.380936 O\n0.912350 0.832029 0.879521 O\n0.787316 0.068317 0.520157 O\n0.785404 0.566530 0.021236 O\n0.722865 0.557833 0.484413 O\n0.724348 0.057007 0.984548 O\n0.458321 0.100839 0.674067 O\n0.458090 0.602744 0.174937 O\n0.960140 0.891450 0.198008 O\n0.960518 0.398130 0.690604 O\n0.409240 0.172985 0.366069 O\n0.412009 0.666190 0.874035 O\n0.030933 0.094924 0.801793 O\n0.030105 0.589826 0.309739 O\n0.602853 0.837875 0.631929 O\n0.600734 0.344890 0.124333 O\n0.551755 0.913916 0.309080 O\n0.555369 0.413741 0.807951 O\n0.278111 0.419583 0.526340 O\n0.277723 0.921390 0.025572 O\n",
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"formula_full": "Ca10 Sc4 Co4 O24",
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}