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{
"id": "mp-1245945",
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{
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"structure_string": "Cs2 Sb2 C12 Cl10\n1.0\n7.471894 0.000000 0.000000\n0.000000 7.516994 0.000000\n0.000000 0.000000 12.966636\nCs Sb C Cl\n2 2 12 10\ndirect\n0.500000 0.001595 0.999114 Cs\n0.000000 0.501595 0.000886 Cs\n0.500000 0.501792 0.792248 Sb\n0.000000 0.001792 0.207752 Sb\n0.500000 0.504102 0.624907 C\n0.000000 0.004102 0.375093 C\n0.360034 0.510508 0.555922 C\n0.639966 0.510508 0.555922 C\n0.139966 0.010508 0.444078 C\n0.860034 0.010508 0.444078 C\n0.324922 0.517838 0.455409 C\n0.675078 0.517838 0.455409 C\n0.175078 0.017838 0.544591 C\n0.824922 0.017838 0.544591 C\n0.500000 0.518784 0.432856 C\n0.000000 0.018784 0.567144 C\n0.500000 0.502601 0.984944 Cl\n0.000000 0.002601 0.015056 Cl\n0.268374 0.730849 0.799650 Cl\n0.731626 0.730849 0.799650 Cl\n0.231626 0.230849 0.200350 Cl\n0.768374 0.230849 0.200350 Cl\n0.269086 0.272817 0.800298 Cl\n0.730914 0.272817 0.800298 Cl\n0.230914 0.772817 0.199702 Cl\n0.769086 0.772817 0.199702 Cl\n",
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"formula_full": "Cs2 Sb2 C12 Cl10",
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"spacegroup": 31
},
{
"id": "mp-1180274",
"created_at": "2022-09-04T14:44:02.425954Z",
"structure_string": "Mn4 Zn8 Si4 O24\n1.0\n5.219824 0.000000 0.000000\n0.000000 8.001208 0.000000\n0.000000 1.736753 11.396305\nMn Zn Si O\n4 8 4 24\ndirect\n0.243099 0.063777 0.959767 Mn\n0.743099 0.436223 0.040233 Mn\n0.756901 0.936223 0.040233 Mn\n0.256901 0.563777 0.959767 Mn\n0.913210 0.365667 0.771946 Zn\n0.413210 0.134333 0.228054 Zn\n0.086790 0.634333 0.228054 Zn\n0.586790 0.865667 0.771946 Zn\n0.577899 0.221996 0.580071 Zn\n0.077899 0.278004 0.419929 Zn\n0.422101 0.778004 0.419929 Zn\n0.922101 0.721996 0.580071 Zn\n0.092123 0.051203 0.682593 Si\n0.592123 0.448797 0.317407 Si\n0.907877 0.948797 0.317407 Si\n0.407877 0.551203 0.682593 Si\n0.092507 0.145448 0.801642 O\n0.592507 0.354552 0.198358 O\n0.907493 0.854552 0.198358 O\n0.407493 0.645448 0.801642 O\n0.387902 0.016801 0.644512 O\n0.887902 0.483199 0.355488 O\n0.612098 0.983199 0.355488 O\n0.112098 0.516801 0.644512 O\n0.568829 0.373543 0.702948 O\n0.068829 0.126457 0.297052 O\n0.431171 0.626457 0.297052 O\n0.931171 0.873543 0.702948 O\n0.952627 0.181857 0.576616 O\n0.452627 0.318143 0.423384 O\n0.047373 0.818143 0.423384 O\n0.547373 0.681857 0.576616 O\n0.563047 0.998422 0.899586 O\n0.063047 0.501578 0.100414 O\n0.436953 0.001578 0.100414 O\n0.936953 0.498422 0.899586 O\n0.436505 0.359156 0.969754 O\n0.936505 0.140844 0.030246 O\n0.563495 0.640844 0.030246 O\n0.063495 0.859156 0.969754 O\n",
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"elements": [
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"formula_full": "Mn4 Zn8 Si4 O24",
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"updated_at": "2021-11-28T01:36:26.390000Z",
"spacegroup": 14
},
{
"id": "mp-1094634",
"created_at": "2022-09-04T14:44:02.451557Z",
"structure_string": "Mg4 Ga2\n1.0\n2.692185 4.545519 0.000000\n-2.692185 4.545519 0.000000\n0.000000 3.406862 5.004180\nMg Ga\n4 2\ndirect\n0.242641 0.416938 0.252053 Mg\n0.583062 0.757359 0.247947 Mg\n0.416938 0.242641 0.752053 Mg\n0.757359 0.583062 0.747947 Mg\n0.081474 0.918526 0.750000 Ga\n0.918526 0.081474 0.250000 Ga\n",
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"density": 3.2087336739076986,
"density_atomic": 0.0489891556513446,
"volume": 122.47608517080694,
"volume_molar": 12.292803743872469,
"formula_full": "Mg4 Ga2",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:36:28.807000Z",
"spacegroup": 15
},
{
"id": "mp-1099258",
"created_at": "2022-09-04T14:44:02.510118Z",
"structure_string": "Hf1 Mg3 O4\n1.0\n4.418865 0.000000 0.000000\n0.000000 4.418865 0.000000\n0.000000 0.000000 4.418865\nHf Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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],
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"density": 6.06990879371734,
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"volume": 86.28438363840138,
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"formula_full": "Hf1 Mg3 O4",
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"energy": -55.67252371,
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"spacegroup": 221
},
{
"id": "mp-772972",
"created_at": "2022-09-04T14:44:02.522138Z",
"structure_string": "Li8 Ti8 O20\n1.0\n5.316351 0.000000 0.000000\n0.000000 8.607598 0.000000\n0.000000 4.489637 10.829102\nLi Ti O\n8 8 20\ndirect\n0.171051 0.101265 0.015264 Li\n0.342385 0.905596 0.309560 Li\n0.842385 0.094404 0.190440 Li\n0.671051 0.898735 0.484736 Li\n0.328949 0.101265 0.515264 Li\n0.157615 0.905596 0.809560 Li\n0.657615 0.094404 0.690440 Li\n0.828949 0.898735 0.984736 Li\n0.667126 0.282915 0.886429 Ti\n0.835860 0.703316 0.286743 Ti\n0.167126 0.717085 0.613571 Ti\n0.664140 0.703316 0.786743 Ti\n0.335860 0.296684 0.213257 Ti\n0.832874 0.282915 0.386429 Ti\n0.164140 0.296684 0.713257 Ti\n0.332874 0.717085 0.113571 Ti\n0.786134 0.114071 0.015405 O\n0.321827 0.266301 0.862070 O\n0.179137 0.734166 0.251548 O\n0.229525 0.512968 0.603955 O\n0.729525 0.487032 0.896045 O\n0.729340 0.868869 0.328471 O\n0.821827 0.733699 0.637930 O\n0.286134 0.885929 0.484595 O\n0.229340 0.131131 0.171529 O\n0.320863 0.734166 0.751548 O\n0.679137 0.265834 0.248452 O\n0.770660 0.868869 0.828471 O\n0.713866 0.114071 0.515405 O\n0.178173 0.266301 0.362070 O\n0.270660 0.131131 0.671529 O\n0.270475 0.512968 0.103955 O\n0.770475 0.487032 0.396045 O\n0.820863 0.265834 0.748452 O\n0.678173 0.733699 0.137930 O\n0.213866 0.885929 0.984595 O\n",
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"elements": [
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],
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"volume": 495.5506691149584,
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"formula_full": "Li8 Ti8 O20",
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"energy": -289.27757754,
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{
"id": "mp-774936",
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"structure_string": "Ti3 Cu1 Ni2 P6 O24\n1.0\n7.285635 -4.312172 0.000000\n7.285635 4.312172 0.000000\n4.733376 0.000000 7.019292\nTi Cu Ni P O\n3 1 2 6 24\ndirect\n0.142263 0.142263 0.142263 Ti\n0.355002 0.355002 0.355002 Ti\n0.644939 0.644939 0.644939 Ti\n0.855444 0.855444 0.855444 Cu\n0.997164 0.997164 0.997164 Ni\n0.498643 0.498643 0.498643 Ni\n0.545572 0.250411 0.953055 P\n0.953055 0.545572 0.250411 P\n0.250411 0.953055 0.545572 P\n0.752248 0.047754 0.455374 P\n0.047754 0.455374 0.752248 P\n0.455374 0.752248 0.047754 P\n0.330538 0.111065 0.486307 O\n0.486307 0.330538 0.111065 O\n0.908937 0.058568 0.254081 O\n0.111065 0.486307 0.330538 O\n0.818713 0.017638 0.605541 O\n0.589437 0.245258 0.430980 O\n0.058568 0.254081 0.908937 O\n0.245258 0.430980 0.589437 O\n0.381774 0.182177 0.002342 O\n0.430980 0.589437 0.245258 O\n0.739950 0.096964 0.947163 O\n0.002342 0.381774 0.182177 O\n0.017638 0.605541 0.818713 O\n0.254081 0.908937 0.058568 O\n0.553679 0.412727 0.756637 O\n0.605541 0.818713 0.017638 O\n0.756637 0.553679 0.412727 O\n0.947163 0.739950 0.096964 O\n0.412727 0.756637 0.553679 O\n0.182177 0.002342 0.381774 O\n0.882402 0.505246 0.684008 O\n0.096964 0.947163 0.739950 O\n0.505246 0.684008 0.882402 O\n0.684008 0.882402 0.505246 O\n",
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"formula_full": "Ti3 Cu1 Ni2 P6 O24",
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{
"id": "mp-685283",
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"structure_string": "Ag13 Bi15 I64\n1.0\n7.701419 0.148423 4.720454\n2.664719 7.479040 4.793566\n0.438762 1.048271 74.712989\nAg Bi I\n13 15 64\ndirect\n0.506595 0.001439 0.998659 Ag\n0.486225 0.993708 0.128346 Ag\n0.457042 0.993267 0.255233 Ag\n0.489464 0.002298 0.376938 Ag\n0.004107 0.482846 0.377922 Ag\n0.004307 0.513532 0.622520 Ag\n0.499871 0.999879 0.499999 Ag\n0.998988 0.500887 0.499925 Ag\n0.514765 0.002383 0.622470 Ag\n0.006412 0.524800 0.870367 Ag\n0.525503 0.002851 0.745649 Ag\n0.006951 0.521042 0.745871 Ag\n0.528680 0.999969 0.870466 Ag\n0.994862 0.004728 0.999413 Bi\n0.993641 0.509489 0.998738 Bi\n0.004076 0.490080 0.126373 Bi\n0.993357 0.006458 0.062423 Bi\n-0.000469 0.960129 0.315979 Bi\n0.007518 0.991095 0.126582 Bi\n0.993952 0.472050 0.253717 Bi\n0.985827 0.989893 0.195418 Bi\n0.994161 0.000195 0.437981 Bi\n0.004631 0.003495 0.562451 Bi\n0.007411 0.010072 0.682149 Bi\n0.000105 0.997255 0.873391 Bi\n0.012206 0.014568 0.933057 Bi\n0.000820 0.997812 0.747802 Bi\n0.002724 0.005006 0.809212 Bi\n0.249564 0.241161 0.029573 I\n0.242061 0.251041 0.095433 I\n0.237049 0.776257 0.030814 I\n0.728596 0.287399 0.030890 I\n0.258704 0.248046 0.153933 I\n0.255261 0.740527 0.096253 I\n0.755595 0.224215 0.094831 I\n0.758350 0.756658 0.029330 I\n0.277822 0.246706 0.221585 I\n0.256880 0.760714 0.154428 I\n0.752060 0.254088 0.154400 I\n0.753773 0.760855 0.094810 I\n0.236372 0.265478 0.281723 I\n0.257982 0.756981 0.217792 I\n0.755058 0.238270 0.218804 I\n0.758690 0.745801 0.154936 I\n0.244909 0.247346 0.352827 I\n0.237518 0.761926 0.282638 I\n0.751493 0.252566 0.281524 I\n0.766876 0.750812 0.217498 I\n0.236424 0.246045 0.411154 I\n0.227825 0.724641 0.346012 I\n0.742732 0.763929 0.275528 I\n0.725062 0.205199 0.347257 I\n0.249689 0.254959 0.476472 I\n0.269220 0.783374 0.404504 I\n0.766808 0.265188 0.406094 I\n0.757367 0.748879 0.340105 I\n0.245008 0.238615 0.535630 I\n0.220023 0.722022 0.471413 I\n0.729748 0.212972 0.471272 I\n0.743450 0.742153 0.399331 I\n0.256611 0.260160 0.600353 I\n0.271508 0.786910 0.528506 I\n0.779449 0.278810 0.528501 I\n0.756727 0.760405 0.464255 I\n0.243337 0.239023 0.657740 I\n0.239842 0.740239 0.593155 I\n0.242279 0.242231 0.723701 I\n0.745017 0.230390 0.593501 I\n0.748996 0.744917 0.523688 I\n0.259059 0.773185 0.655123 I\n0.762825 0.263292 0.655433 I\n0.753788 0.757001 0.591069 I\n0.236928 0.238311 0.779749 I\n0.255197 0.760196 0.719840 I\n0.240781 0.241976 0.849110 I\n0.757905 0.252421 0.719717 I\n0.758886 0.752257 0.646821 I\n0.236631 0.750192 0.783850 I\n0.743605 0.235921 0.783648 I\n0.754559 0.753931 0.720396 I\n0.239970 0.245846 0.904817 I\n0.254474 0.760207 0.844946 I\n0.757640 0.250566 0.844566 I\n0.755303 0.758061 0.776829 I\n0.239234 0.243596 0.970792 I\n0.237600 0.753942 0.907556 I\n0.745000 0.238479 0.908184 I\n0.749074 0.748807 0.846406 I\n0.258801 0.725000 0.967207 I\n0.754812 0.230222 0.969221 I\n0.753769 0.759460 0.902699 I\n0.738690 0.757997 0.970780 I\n",
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{
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"structure_string": "Cu2 Ge1 S3\n1.0\n-1.901012 2.633150 5.620261\n1.901012 -2.633150 5.620261\n1.901012 2.633150 -5.620261\nCu Ge S\n2 1 3\ndirect\n0.428506 0.169327 0.259179 Cu\n0.089851 0.830673 0.259179 Cu\n0.732947 0.500000 0.232947 Ge\n0.333066 0.332755 0.000311 S\n0.667557 0.667245 0.000311 S\n0.007073 0.000000 0.007073 S\n",
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],
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"updated_at": "2021-11-28T01:36:21.214000Z",
"spacegroup": 44
},
{
"id": "mp-1359845",
"created_at": "2022-09-04T14:44:02.463938Z",
"structure_string": "Ca2 Cu4 P8 O28\n1.0\n5.418871 0.000000 0.000000\n-0.029803 7.991544 0.000000\n-0.798481 -0.046194 12.851939\nCa Cu P O\n2 4 8 28\ndirect\n0.705077 0.684415 0.730679 Ca\n0.294923 0.315585 0.269321 Ca\n0.274219 0.359058 0.619359 Cu\n0.234151 0.860483 0.878804 Cu\n0.725781 0.640942 0.380641 Cu\n0.765849 0.139517 0.121196 Cu\n0.814720 0.303307 0.487436 P\n0.690257 0.800967 0.011584 P\n0.185280 0.696693 0.512564 P\n0.309743 0.199033 0.988416 P\n0.264714 0.970302 0.667315 P\n0.229505 0.473867 0.830147 P\n0.735286 0.029698 0.332685 P\n0.770495 0.526133 0.169853 P\n0.700283 0.324280 0.589062 O\n0.803889 0.798016 0.907835 O\n0.299717 0.675720 0.410938 O\n0.196111 0.201984 0.092165 O\n0.594513 0.163780 0.992676 O\n0.898761 0.663170 0.513376 O\n0.405487 0.836220 0.007324 O\n0.101239 0.336830 0.486624 O\n0.962793 0.479629 0.793977 O\n0.529459 0.943492 0.704293 O\n0.037207 0.520371 0.206023 O\n0.470541 0.056508 0.295707 O\n0.272626 0.386556 0.941261 O\n0.216977 0.887989 0.552539 O\n0.727374 0.613444 0.058739 O\n0.783023 0.112011 0.447461 O\n0.645364 0.349899 0.155892 O\n0.834961 0.851094 0.344361 O\n0.354636 0.650101 0.844108 O\n0.165039 0.148906 0.655639 O\n0.683852 0.404686 0.395101 O\n0.816859 0.911362 0.098358 O\n0.316148 0.595314 0.604899 O\n0.183141 0.088638 0.901642 O\n0.918110 0.122288 0.261805 O\n0.590821 0.614275 0.242591 O\n0.081890 0.877712 0.738195 O\n0.409179 0.385725 0.757409 O\n",
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"elements": [
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],
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"formula_full": "Ca2 Cu4 P8 O28",
"formula_reduced": "CaCu2(P2O7)2",
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"energy": -299.6321955,
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"spacegroup": 2
},
{
"id": "mp-753857",
"created_at": "2022-09-04T14:44:02.470050Z",
"structure_string": "Mn4 O4 F6\n1.0\n2.524352 4.948990 0.000000\n-2.524352 4.948990 0.000000\n0.000000 2.268356 6.552282\nMn O F\n4 4 6\ndirect\n0.689199 0.705586 0.616865 Mn\n0.705586 0.689199 0.116865 Mn\n0.294414 0.310801 0.883135 Mn\n0.310801 0.294414 0.383135 Mn\n0.467658 0.122670 0.637057 O\n0.877330 0.532342 0.862943 O\n0.122670 0.467658 0.137057 O\n0.532342 0.877330 0.362943 O\n0.309742 0.932452 0.038300 F\n0.932452 0.309742 0.538300 F\n0.621911 0.378089 0.250000 F\n0.378089 0.621911 0.750000 F\n0.067548 0.690258 0.461700 F\n0.690258 0.067548 0.961700 F\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.03421944501485,
"density_atomic": 0.08551434422926667,
"volume": 163.71522375784764,
"volume_molar": 7.042258014461819,
"formula_full": "Mn4 O4 F6",
"formula_reduced": "Mn2O2F3",
"formula_anonymous": "A2B2C3",
"energy": -99.67694959,
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"updated_at": "2021-11-28T01:36:24.825000Z",
"spacegroup": 15
},
{
"id": "mp-1223691",
"created_at": "2022-09-04T14:44:02.474856Z",
"structure_string": "La3 Zn1 Cu1 Rh2 Pb1 O12\n1.0\n5.592856 0.000000 0.000000\n-0.063883 5.743900 0.000000\n-0.036983 -0.072996 7.939814\nLa Zn Cu Rh Pb O\n3 1 1 2 1 12\ndirect\n0.513145 0.051977 0.249206 La\n0.013660 0.445686 0.749854 La\n0.489832 0.944128 0.750915 La\n0.002955 0.997611 0.499024 Zn\n0.498363 0.504416 0.002846 Cu\n0.498547 0.501304 0.498937 Rh\n0.002024 0.003937 0.001327 Rh\n0.991030 0.554088 0.253165 Pb\n0.085108 0.954001 0.243970 O\n0.394538 0.470488 0.256158 O\n0.908094 0.033017 0.751350 O\n0.595527 0.523450 0.747113 O\n0.809574 0.296799 0.055760 O\n0.687737 0.797226 0.454365 O\n0.204740 0.693194 0.547338 O\n0.301926 0.201687 0.953928 O\n0.194528 0.714429 0.947436 O\n0.308883 0.200575 0.546810 O\n0.796532 0.310170 0.446129 O\n0.703259 0.801815 0.044368 O\n",
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"elements": [
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],
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"formula_full": "La3 Zn1 Cu1 Rh2 Pb1 O12",
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}
]
}