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{
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"results": [
{
"id": "mp-1192226",
"created_at": "2022-09-04T14:39:27.030019Z",
"structure_string": "Ca4 B4 H4 O12\n1.0\n-3.140818 0.000000 1.755584\n-3.175823 0.000000 -6.955558\n0.000000 -9.585916 0.000000\nCa B H O\n4 4 4 12\ndirect\n0.709140 0.791075 0.992692 Ca\n0.790860 0.708925 0.492692 Ca\n0.290860 0.208925 0.007308 Ca\n0.209140 0.291075 0.507308 Ca\n0.780970 0.078017 0.735937 B\n0.719030 0.421983 0.235937 B\n0.219030 0.921983 0.264063 B\n0.280970 0.578017 0.764063 B\n0.048903 0.856056 0.736026 H\n0.451097 0.643944 0.236026 H\n0.951097 0.143944 0.263974 H\n0.548903 0.356056 0.763974 H\n0.761207 0.075375 0.879579 O\n0.738793 0.424625 0.379579 O\n0.238793 0.924625 0.120421 O\n0.261207 0.575375 0.620421 O\n0.686124 0.214328 0.654559 O\n0.813876 0.285672 0.154559 O\n0.313876 0.785672 0.345441 O\n0.186124 0.714328 0.845441 O\n0.929436 0.935216 0.665879 O\n0.570564 0.564784 0.165879 O\n0.070564 0.064784 0.334121 O\n0.429436 0.435216 0.834121 O\n",
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],
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"formula_full": "Ca4 B4 H4 O12",
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},
{
"id": "mp-866036",
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"structure_string": "Eu1 Ru1 O3\n1.0\n3.983635 -0.000221 -0.000202\n-0.000221 3.985097 0.000022\n-0.000202 0.000023 3.985313\nEu Ru O\n1 1 3\ndirect\n0.000012 0.000001 0.999996 Eu\n0.500001 0.499996 0.500002 Ru\n0.500000 0.500014 0.000000 O\n0.499992 0.999998 0.499999 O\n0.000001 0.499997 0.500009 O\n",
"nsites": 5,
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"elements": [
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],
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"volume": 63.26752854159861,
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"formula_full": "Eu1 Ru1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:35.350000Z",
"spacegroup": 221
},
{
"id": "mp-1105871",
"created_at": "2022-09-04T14:39:27.025281Z",
"structure_string": "Lu10 Pb6\n1.0\n0.000000 0.000000 -6.502588\n-4.434212 -7.680281 0.000000\n-4.431709 7.678835 0.000000\nLu Pb\n10 6\ndirect\n0.750015 0.236389 0.000000 Lu\n0.750001 0.763645 0.763602 Lu\n0.750001 0.000044 0.236398 Lu\n0.250015 0.763611 0.000000 Lu\n0.250001 0.236355 0.236398 Lu\n0.250001 0.999956 0.763602 Lu\n0.499995 0.333310 0.666687 Lu\n0.499995 0.666623 0.333313 Lu\n0.999995 0.666690 0.333313 Lu\n0.999995 0.333377 0.666687 Lu\n0.749987 0.605050 0.000000 Pb\n0.750003 0.394939 0.394994 Pb\n0.750003 0.999946 0.605006 Pb\n0.249987 0.394950 0.000000 Pb\n0.250003 0.605061 0.605006 Pb\n0.250003 0.000054 0.394994 Pb\n",
"nsites": 16,
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"elements": [
"Lu",
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],
"chemical_system": "Lu-Pb",
"density": 11.225110937028436,
"density_atomic": 0.03613879554154324,
"volume": 442.7375002469921,
"volume_molar": 16.663922163862008,
"formula_full": "Lu10 Pb6",
"formula_reduced": "Lu5Pb3",
"formula_anonymous": "A3B5",
"energy": -74.91349583,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:37.673000Z",
"spacegroup": 193
},
{
"id": "mp-1076393",
"created_at": "2022-09-04T14:39:27.021318Z",
"structure_string": "Sm4 Cu4 O10\n1.0\n-2.631318 2.785602 7.812219\n2.631318 -2.785602 7.812219\n2.631318 2.785602 -7.812219\nSm Cu O\n4 4 10\ndirect\n0.903385 0.388170 0.518942 Sm\n0.096615 0.615557 0.484786 Sm\n0.369229 0.888170 0.484786 Sm\n0.630771 0.115557 0.518942 Sm\n0.000000 0.011877 0.011877 Cu\n0.500000 0.511877 0.011877 Cu\n0.715908 0.728847 0.944755 Cu\n0.284092 0.228847 0.012938 Cu\n0.274328 0.273601 0.511712 O\n0.725672 0.237385 0.999273 O\n0.261889 0.773601 0.999273 O\n0.738111 0.737385 0.511712 O\n0.940219 0.907058 0.116715 O\n0.059781 0.176496 0.966839 O\n0.290343 0.407058 0.966839 O\n0.709657 0.676496 0.116715 O\n0.662267 0.325009 0.487276 O\n0.337733 0.825009 0.662743 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sm",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sm",
"density": 7.362964116342347,
"density_atomic": 0.07858609378976993,
"volume": 229.0481576569108,
"volume_molar": 7.663112479047715,
"formula_full": "Sm4 Cu4 O10",
"formula_reduced": "Sm2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -128.50350633,
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"updated_at": "2021-11-28T01:34:31.165000Z",
"spacegroup": 46
},
{
"id": "mp-1201753",
"created_at": "2022-09-04T14:39:27.014562Z",
"structure_string": "Zn2 Co2 H44 C10 N20 Cl8 O12\n1.0\n7.832440 0.000000 0.000000\n-2.266310 12.093328 0.000000\n-3.243722 -5.007650 12.585479\nZn Co H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.952659 0.717593 0.298528 Zn\n0.047341 0.282407 0.701472 Zn\n0.460355 0.767068 0.744662 Co\n0.539645 0.232932 0.255338 Co\n0.445079 0.631668 0.060331 H\n0.554921 0.368332 0.939669 H\n0.280709 0.547598 0.936740 H\n0.719291 0.452402 0.063260 H\n0.665751 0.840967 0.974099 H\n0.334249 0.159033 0.025901 H\n0.665425 0.793570 0.081680 H\n0.334575 0.206430 0.918320 H\n0.023780 0.692320 0.761974 H\n0.976220 0.307680 0.238026 H\n0.979358 0.552543 0.771665 H\n0.020642 0.447457 0.228335 H\n0.704129 0.463433 0.778857 H\n0.295871 0.536567 0.221143 H\n0.524190 0.529396 0.766746 H\n0.475810 0.470604 0.233254 H\n0.648278 0.004768 0.732981 H\n0.351722 0.995232 0.267019 H\n0.765658 0.151778 0.819887 H\n0.234342 0.848222 0.180113 H\n0.724565 0.090063 0.047490 H\n0.275435 0.909937 0.952510 H\n0.799588 0.200169 0.003084 H\n0.200412 0.799831 0.996916 H\n0.385806 0.854682 0.443168 H\n0.614194 0.145318 0.556832 H\n0.537481 0.784927 0.390538 H\n0.462519 0.215073 0.609462 H\n0.717425 0.724836 0.621298 H\n0.282575 0.275164 0.378702 H\n0.727134 0.704038 0.491663 H\n0.272866 0.295962 0.508337 H\n0.300712 0.907879 0.623407 H\n0.699288 0.092121 0.376593 H\n0.147791 0.998159 0.629325 H\n0.852209 0.001841 0.370675 H\n0.985357 0.911380 0.814619 H\n0.014643 0.088620 0.185381 H\n0.975665 0.001770 0.741621 H\n0.024335 0.998230 0.258379 H\n0.219079 0.624073 0.555768 H\n0.780921 0.375927 0.444232 H\n0.228076 0.544761 0.624449 H\n0.771924 0.455239 0.375551 H\n0.464813 0.691404 0.939587 C\n0.535187 0.308596 0.060413 C\n0.762286 0.624739 0.761324 C\n0.237714 0.375261 0.238676 C\n0.691220 0.030641 0.888983 C\n0.308780 0.969359 0.111017 C\n0.553364 0.800030 0.544373 C\n0.446636 0.199970 0.455627 C\n0.164273 0.906920 0.730491 C\n0.835727 0.093080 0.269509 C\n0.380973 0.623341 0.984659 N\n0.619027 0.376659 0.015341 N\n0.617452 0.779266 0.003151 N\n0.382548 0.220734 0.996849 N\n0.939154 0.626874 0.773045 N\n0.060846 0.373126 0.226955 N\n0.651371 0.528005 0.762745 N\n0.348629 0.471995 0.237255 N\n0.708130 0.065691 0.808508 N\n0.291870 0.934309 0.191492 N\n0.764106 0.111907 0.989840 N\n0.235894 0.888093 0.010160 N\n0.490785 0.816854 0.453203 N\n0.509215 0.183146 0.546797 N\n0.681887 0.742044 0.553177 N\n0.318113 0.257956 0.446823 N\n0.209868 0.943076 0.656596 N\n0.790132 0.056924 0.343404 N\n0.050122 0.957841 0.778420 N\n0.949878 0.042159 0.221580 N\n0.118095 0.911778 0.389421 Cl\n0.881905 0.088222 0.610579 Cl\n0.974808 0.619474 0.415865 Cl\n0.025192 0.380526 0.584135 Cl\n0.651371 0.710850 0.233571 Cl\n0.348629 0.289150 0.766429 Cl\n0.061958 0.631205 0.164594 Cl\n0.938042 0.368795 0.835406 Cl\n0.397140 0.672527 0.841588 O\n0.602860 0.327473 0.158412 O\n0.706575 0.712510 0.748895 O\n0.293425 0.287490 0.251105 O\n0.616379 0.923209 0.874016 O\n0.383621 0.076791 0.125984 O\n0.493311 0.841255 0.623083 O\n0.506689 0.158745 0.376917 O\n0.227649 0.829718 0.760110 O\n0.772351 0.170282 0.239890 O\n0.301160 0.613110 0.615002 O\n0.698840 0.386890 0.384998 O\n",
"nsites": 98,
"nelements": 7,
"elements": [
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"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O-Zn",
"density": 1.6282109023695632,
"density_atomic": 0.08220787411403685,
"volume": 1192.099918118022,
"volume_molar": 7.3255035784604114,
"formula_full": "Zn2 Co2 H44 C10 N20 Cl8 O12",
"formula_reduced": "ZnCoH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -581.4093347700001,
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"spacegroup": 2
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{
"id": "mp-530754",
"created_at": "2022-09-04T14:39:27.013042Z",
"structure_string": "Mg5 Al34 O56\n1.0\n2.873521 4.926259 0.000000\n-2.873521 4.926259 0.000000\n0.000000 3.021194 32.682625\nMg Al O\n5 34 56\ndirect\n0.514577 0.514577 0.437660 Mg\n0.802650 0.802650 0.585791 Mg\n0.087717 0.087717 0.732609 Mg\n0.374000 0.374000 0.880197 Mg\n0.484881 0.484881 0.546357 Mg\n0.663752 0.663752 0.028160 Al\n0.145957 0.639153 0.076770 Al\n0.018327 0.018327 0.010353 Al\n0.934298 0.934298 0.160098 Al\n0.639153 0.145957 0.076770 Al\n0.430014 0.926371 0.213210 Al\n0.276668 0.276668 0.144160 Al\n0.220108 0.220108 0.298252 Al\n0.926371 0.430014 0.213210 Al\n0.707288 0.215362 0.351987 Al\n0.571764 0.571764 0.283210 Al\n0.637373 0.637373 0.128277 Al\n0.998098 0.998098 0.495997 Al\n0.215362 0.707288 0.351987 Al\n0.998676 0.503667 0.495692 Al\n0.850091 0.850091 0.422787 Al\n0.918417 0.918417 0.267926 Al\n0.282577 0.282577 0.641265 Al\n0.503667 0.998676 0.495692 Al\n0.282081 0.792654 0.641197 Al\n0.143902 0.143902 0.567443 Al\n0.199908 0.199908 0.405457 Al\n0.567856 0.567856 0.787829 Al\n0.792654 0.282081 0.641197 Al\n0.427928 0.427928 0.716159 Al\n0.567460 0.077932 0.787746 Al\n0.855937 0.855937 0.933311 Al\n0.077932 0.567460 0.787746 Al\n0.854269 0.364697 0.933166 Al\n0.714050 0.714050 0.862109 Al\n0.768318 0.768318 0.697414 Al\n0.364697 0.854269 0.933166 Al\n0.054511 0.054511 0.842472 Al\n0.349302 0.349302 0.987290 Al\n0.318010 0.808157 0.033374 O\n0.955805 0.955805 0.103307 O\n0.808157 0.318010 0.033374 O\n0.841043 0.841043 0.033811 O\n0.583999 0.092526 0.174826 O\n0.463688 0.463688 0.105490 O\n0.238078 0.238078 0.243772 O\n0.473923 0.976284 0.105335 O\n0.092526 0.583999 0.174826 O\n0.336199 0.336199 0.039043 O\n0.976284 0.473923 0.105335 O\n0.107946 0.107946 0.176960 O\n0.874157 0.376536 0.317170 O\n0.746385 0.746385 0.247987 O\n0.761964 0.267791 0.249722 O\n0.522884 0.522884 0.380681 O\n0.376536 0.874157 0.317170 O\n0.614977 0.614977 0.181702 O\n0.267791 0.761964 0.249722 O\n0.390050 0.390050 0.318178 O\n0.149999 0.691241 0.466860 O\n0.025407 0.025407 0.392294 O\n0.821113 0.821113 0.528630 O\n0.691241 0.149999 0.466860 O\n0.048088 0.548522 0.394999 O\n0.898623 0.898623 0.323368 O\n0.548522 0.048088 0.394999 O\n0.689496 0.689496 0.465478 O\n0.431374 0.978488 0.610307 O\n0.301650 0.301650 0.533644 O\n0.108844 0.108844 0.673619 O\n0.978488 0.431374 0.610307 O\n0.175794 0.175794 0.466307 O\n0.301272 0.861442 0.533639 O\n0.861442 0.301272 0.533639 O\n0.977651 0.977651 0.610244 O\n0.713028 0.266870 0.754290 O\n0.596686 0.596686 0.680528 O\n0.596875 0.126457 0.680421 O\n0.461110 0.461110 0.615779 O\n0.394356 0.394356 0.818791 O\n0.266870 0.713028 0.754290 O\n0.126457 0.596875 0.680421 O\n0.265992 0.265992 0.754130 O\n0.996627 0.555288 0.897049 O\n0.882508 0.882508 0.822304 O\n0.683277 0.683277 0.963307 O\n0.882143 0.416201 0.822153 O\n0.555288 0.996627 0.897049 O\n0.748721 0.748721 0.755559 O\n0.555983 0.555983 0.896752 O\n0.416201 0.882143 0.822153 O\n0.173622 0.173622 0.963801 O\n0.177709 0.692763 0.960812 O\n0.037634 0.037634 0.897682 O\n0.692763 0.177709 0.960812 O\n",
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"volume": 925.2914373143049,
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"formula_full": "Mg5 Al34 O56",
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"spacegroup": 8
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{
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"structure_string": "Ta12 I28\n1.0\n7.626139 -8.151650 0.000000\n7.626139 8.151650 0.000000\n0.000000 0.000000 12.922598\nTa I\n12 28\ndirect\n0.905345 0.094655 0.932066 Ta\n0.594655 0.405345 0.432066 Ta\n0.405345 0.594655 0.567934 Ta\n0.094655 0.905345 0.067934 Ta\n0.849862 0.944451 0.105291 Ta\n0.650138 0.555549 0.605291 Ta\n0.555549 0.650138 0.394709 Ta\n0.944451 0.849862 0.894709 Ta\n0.150138 0.055549 0.894709 Ta\n0.349862 0.444451 0.394709 Ta\n0.444451 0.349862 0.605291 Ta\n0.055549 0.150138 0.105291 Ta\n0.626197 0.873803 0.250000 I\n0.873803 0.626197 0.750000 I\n0.373803 0.126197 0.750000 I\n0.126197 0.373803 0.250000 I\n0.671044 0.082332 0.019194 I\n0.828956 0.417668 0.519194 I\n0.417668 0.828956 0.480806 I\n0.082332 0.671044 0.980806 I\n0.328956 0.917668 0.980806 I\n0.171044 0.582332 0.480806 I\n0.582332 0.171044 0.519194 I\n0.917668 0.328956 0.019194 I\n0.256242 0.256242 0.000000 I\n0.243758 0.243758 0.500000 I\n0.743758 0.743758 0.000000 I\n0.756242 0.756242 0.500000 I\n0.881137 0.118863 0.262731 I\n0.618863 0.381137 0.762731 I\n0.381137 0.618863 0.237269 I\n0.118863 0.881137 0.737269 I\n0.713122 0.531070 0.266529 I\n0.786878 0.968930 0.766529 I\n0.968930 0.786878 0.233471 I\n0.531070 0.713122 0.733471 I\n0.286878 0.468930 0.733471 I\n0.213122 0.031070 0.233471 I\n0.031070 0.213122 0.766529 I\n0.468930 0.286878 0.266529 I\n",
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{
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{
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"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.847457 -0.000192 0.385506\n-2.063185 14.417764 4.441898\n-2.853214 -0.160553 10.192777\nLi Mn Co O\n14 8 2 24\ndirect\n0.500541 0.166815 0.833021 Li\n0.999518 0.666559 0.333564 Li\n0.622272 0.122423 0.118995 Li\n0.121494 0.622308 0.619855 Li\n0.378792 0.211005 0.546849 Li\n0.877670 0.710917 0.047596 Li\n0.870760 0.378280 0.368266 Li\n0.373560 0.877241 0.869789 Li\n0.629380 0.455113 0.798475 Li\n0.126235 0.956059 0.296881 Li\n0.125069 0.285787 0.959599 Li\n0.621985 0.784881 0.460672 Li\n0.877860 0.048166 0.706094 Li\n0.374728 0.547531 0.207112 Li\n0.499022 0.828867 0.168907 Mn\n0.749469 0.750148 0.747754 Mn\n0.750390 0.083101 0.419059 Mn\n0.000936 0.004441 0.997591 Mn\n0.500883 0.504485 0.498344 Mn\n0.999799 0.328912 0.668487 Mn\n0.249372 0.250700 0.246199 Mn\n0.250599 0.582716 0.920493 Mn\n0.749888 0.416701 0.083318 Co\n0.249829 0.916630 0.583291 Co\n0.053725 0.472537 0.633858 O\n0.553625 0.972748 0.133262 O\n0.446817 0.360919 0.532831 O\n0.946121 0.860582 0.033221 O\n0.806506 0.238643 0.377014 O\n0.309471 0.738002 0.878569 O\n0.190438 0.095291 0.288219 O\n0.693488 0.594694 0.789710 O\n0.056428 0.126648 0.985095 O\n0.555966 0.626725 0.485904 O\n0.944433 0.206717 0.680746 O\n0.443346 0.706638 0.181457 O\n0.294194 0.404296 0.209733 O\n0.807413 0.903466 0.710381 O\n0.205577 0.429051 0.956938 O\n0.692273 0.929886 0.456149 O\n0.558917 0.317564 0.795621 O\n0.057678 0.817858 0.295979 O\n0.442114 0.015536 0.870563 O\n0.941563 0.515829 0.371074 O\n0.310232 0.068536 0.551621 O\n0.808849 0.568111 0.052854 O\n0.691108 0.265161 0.113889 O\n0.189669 0.764782 0.615104 O\n",
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}