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{
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"results": [
{
"id": "mp-1245969",
"created_at": "2022-09-04T14:43:56.866291Z",
"structure_string": "Ca4 Pb2 N4\n1.0\n0.000000 -3.597349 0.000000\n-3.607442 0.000000 0.000000\n0.000000 0.000000 -13.906774\nCa Pb N\n4 2 4\ndirect\n0.750000 0.751658 0.081093 Ca\n0.750000 0.751658 0.418907 Ca\n0.250000 0.248342 0.918907 Ca\n0.250000 0.248342 0.581093 Ca\n0.750000 0.652214 0.750000 Pb\n0.250000 0.347786 0.250000 Pb\n0.750000 0.777821 0.591637 N\n0.750000 0.777821 0.908363 N\n0.250000 0.222179 0.408363 N\n0.250000 0.222179 0.091637 N\n",
"nsites": 10,
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"elements": [
"Ca",
"Pb",
"N"
],
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"density_atomic": 0.055410449394386455,
"volume": 180.4713751520861,
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"formula_full": "Ca4 Pb2 N4",
"formula_reduced": "Ca2PbN2",
"formula_anonymous": "AB2C2",
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},
{
"id": "mp-1247584",
"created_at": "2022-09-04T14:43:56.878417Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O92\n1.0\n10.935836 -0.002474 -0.032183\n-0.003169 15.459026 -0.016266\n-0.031573 -0.011472 10.823855\nSr Ca Ti Mn O\n4 28 8 24 92\ndirect\n0.005639 0.120149 0.503829 Sr\n0.496530 0.381881 0.996826 Sr\n0.240598 0.386577 0.251541 Sr\n0.247158 0.118742 0.265194 Sr\n0.010510 0.116890 0.997200 Ca\n0.019706 0.625609 0.495860 Ca\n0.020743 0.625706 0.996079 Ca\n0.528560 0.131952 0.506268 Ca\n0.537730 0.121866 0.972303 Ca\n0.525985 0.624563 0.497388 Ca\n0.521609 0.624703 0.994405 Ca\n0.483018 0.385697 0.508660 Ca\n0.486731 0.866715 0.996446 Ca\n0.484736 0.863505 0.514455 Ca\n0.967624 0.388835 0.000990 Ca\n0.974583 0.384060 0.503629 Ca\n0.973203 0.867975 0.004607 Ca\n0.969448 0.867225 0.503787 Ca\n0.227865 0.386368 0.736816 Ca\n0.227640 0.868690 0.246051 Ca\n0.231160 0.863607 0.750072 Ca\n0.734844 0.387182 0.246367 Ca\n0.725549 0.380982 0.746528 Ca\n0.732867 0.864701 0.247839 Ca\n0.725989 0.870411 0.744782 Ca\n0.277833 0.117322 0.737791 Ca\n0.274308 0.626357 0.254314 Ca\n0.273723 0.625031 0.757697 Ca\n0.771851 0.117765 0.250283 Ca\n0.766385 0.125227 0.753165 Ca\n0.769652 0.624579 0.253375 Ca\n0.769953 0.625588 0.754550 Ca\n0.994289 0.991407 0.248375 Ti\n0.988452 0.995553 0.757778 Ti\n0.251013 0.994134 0.994318 Ti\n0.232889 0.989056 0.514533 Ti\n0.255722 0.244179 0.962025 Ti\n0.245788 0.255685 0.503750 Ti\n0.985534 0.252692 0.266201 Ti\n0.988535 0.253725 0.751136 Ti\n0.000561 0.503669 0.249447 Mn\n0.000260 0.502764 0.749997 Mn\n0.508791 0.984788 0.241837 Mn\n0.502707 0.998073 0.748977 Mn\n0.501507 0.506355 0.250762 Mn\n0.500241 0.503203 0.748236 Mn\n0.249532 0.504257 0.001917 Mn\n0.250920 0.506131 0.501614 Mn\n0.747962 0.996587 0.997940 Mn\n0.742675 0.999063 0.499620 Mn\n0.749859 0.504246 0.000274 Mn\n0.750866 0.501871 0.500792 Mn\n0.249922 0.747914 0.003384 Mn\n0.251768 0.747702 0.499589 Mn\n0.750741 0.249790 0.001164 Mn\n0.746564 0.251890 0.502757 Mn\n0.749652 0.749094 0.000300 Mn\n0.750033 0.748053 0.500176 Mn\n0.000339 0.746815 0.250305 Mn\n0.000612 0.748294 0.750994 Mn\n0.519464 0.257876 0.264278 Mn\n0.504449 0.250949 0.744590 Mn\n0.499704 0.748123 0.251621 Mn\n0.500884 0.747587 0.751559 Mn\n0.103480 0.265245 0.596331 O\n0.106235 0.771975 0.105317 O\n0.107633 0.772800 0.604039 O\n0.594708 0.252195 0.105907 O\n0.599732 0.269018 0.595401 O\n0.607300 0.772889 0.109112 O\n0.608900 0.766143 0.608064 O\n0.397516 0.221444 0.373054 O\n0.405929 0.229548 0.896432 O\n0.396003 0.725375 0.397240 O\n0.396234 0.731049 0.897367 O\n0.892387 0.235943 0.398879 O\n0.900608 0.234331 0.900397 O\n0.897417 0.730810 0.396058 O\n0.897602 0.730285 0.896167 O\n0.144792 0.244251 0.344807 O\n0.150798 0.230614 0.836290 O\n0.147751 0.730552 0.351858 O\n0.148046 0.731235 0.852477 O\n0.655305 0.221038 0.355851 O\n0.649511 0.231310 0.851519 O\n0.646385 0.728405 0.354341 O\n0.645011 0.729467 0.855831 O\n0.353622 0.261846 0.643433 O\n0.357500 0.773419 0.145476 O\n0.356647 0.768978 0.644166 O\n0.863707 0.271990 0.140263 O\n0.852809 0.271102 0.648001 O\n0.857600 0.769830 0.144456 O\n0.857757 0.771726 0.645417 O\n0.361979 0.491073 0.140878 O\n0.355867 0.484055 0.642640 O\n0.356739 0.993264 0.157615 O\n0.357129 0.981338 0.642102 O\n0.858246 0.482725 0.144542 O\n0.857045 0.478148 0.645473 O\n0.853197 0.979230 0.142618 O\n0.855387 0.979823 0.643814 O\n0.138444 0.004957 0.362866 O\n0.146147 0.022856 0.860783 O\n0.146463 0.522086 0.353977 O\n0.147558 0.516417 0.851650 O\n0.623520 0.029863 0.356601 O\n0.648986 0.019289 0.848739 O\n0.646410 0.520510 0.355863 O\n0.643765 0.519479 0.855643 O\n0.394183 0.022131 0.895274 O\n0.393977 0.521945 0.395821 O\n0.392805 0.516950 0.892122 O\n0.881543 0.014833 0.386465 O\n0.894498 0.013385 0.898131 O\n0.898045 0.518578 0.396269 O\n0.897297 0.518915 0.895735 O\n0.102175 0.485410 0.103928 O\n0.105599 0.479988 0.605695 O\n0.107175 0.984463 0.107712 O\n0.103097 0.975420 0.611381 O\n0.614367 0.486530 0.112326 O\n0.608117 0.483533 0.604853 O\n0.603631 0.985173 0.093736 O\n0.598930 0.980119 0.599287 O\n0.007964 0.377652 0.277292 O\n0.012079 0.375911 0.786200 O\n0.005272 0.871532 0.283630 O\n0.010964 0.873345 0.789762 O\n0.498574 0.379191 0.280201 O\n0.506018 0.375957 0.771338 O\n0.507593 0.871744 0.300463 O\n0.507928 0.873760 0.784088 O\n0.495530 0.124526 0.716622 O\n0.492342 0.628797 0.209854 O\n0.490766 0.625368 0.713089 O\n0.997733 0.129187 0.218603 O\n0.987535 0.123742 0.725823 O\n0.987061 0.626108 0.210185 O\n0.987764 0.625270 0.709754 O\n0.224827 0.148357 0.053775 O\n0.252450 0.116897 0.515962 O\n0.238424 0.630504 0.038175 O\n0.235006 0.626593 0.542874 O\n0.748782 0.122494 0.034651 O\n0.746254 0.126088 0.539960 O\n0.741466 0.627247 0.036967 O\n0.744804 0.624486 0.538433 O\n0.263951 0.375333 0.475753 O\n0.248311 0.356439 0.012062 O\n0.270471 0.875362 0.458902 O\n0.262449 0.878432 0.967170 O\n0.756702 0.375971 0.460755 O\n0.749537 0.376344 0.967980 O\n0.753272 0.873382 0.462628 O\n0.756179 0.873538 0.961097 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.216206413981069,
"density_atomic": 0.0852536044404464,
"volume": 1829.834656539047,
"volume_molar": 7.063796070002818,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O92",
"formula_reduced": "SrCa7Ti2Mn6O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1232.43522155,
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"updated_at": "2021-11-28T01:36:10.845000Z",
"spacegroup": 1
},
{
"id": "mp-1094152",
"created_at": "2022-09-04T14:43:56.948036Z",
"structure_string": "Ce14 Se28\n1.0\n4.304635 21.188601 0.000000\n-4.304635 21.188601 0.000000\n0.000000 6.462809 19.387943\nCe Se\n14 28\ndirect\n0.928533 0.928533 0.159323 Ce\n0.071467 0.071467 0.840677 Ce\n0.937650 0.937650 0.913301 Ce\n0.062350 0.062350 0.086699 Ce\n0.630611 0.630611 0.708898 Ce\n0.369389 0.369389 0.291102 Ce\n0.619295 0.619295 0.120311 Ce\n0.380705 0.380705 0.879689 Ce\n0.706662 0.706662 0.865565 Ce\n0.293338 0.293338 0.134435 Ce\n0.720969 0.720969 0.209747 Ce\n0.279031 0.279031 0.790253 Ce\n0.715765 0.715765 0.478213 Ce\n0.284235 0.284235 0.521787 Ce\n0.903522 0.903522 0.051336 Se\n0.096478 0.096478 0.948664 Se\n0.995555 0.995555 0.108490 Se\n0.004445 0.004445 0.891510 Se\n0.158194 0.659606 0.244011 Se\n0.659606 0.158194 0.244011 Se\n0.841806 0.340394 0.755989 Se\n0.340394 0.841806 0.755989 Se\n0.684483 0.684483 0.754668 Se\n0.315517 0.315517 0.245332 Se\n0.328397 0.827779 0.151744 Se\n0.827779 0.328397 0.151744 Se\n0.671603 0.172221 0.848256 Se\n0.172221 0.671603 0.848256 Se\n0.652949 0.652949 0.568777 Se\n0.347051 0.347051 0.431223 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.003483 0.503592 0.138980 Se\n0.503592 0.003483 0.138980 Se\n0.996517 0.496408 0.861020 Se\n0.496408 0.996517 0.861020 Se\n0.657749 0.657749 0.205051 Se\n0.342251 0.342251 0.794949 Se\n0.655122 0.655122 0.984528 Se\n0.344878 0.344878 0.015472 Se\n0.716880 0.716880 0.345136 Se\n0.283120 0.283120 0.654864 Se\n",
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"spacegroup": 12
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{
"id": "mp-849690",
"created_at": "2022-09-04T14:43:56.957333Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n9.032379 0.000000 0.000000\n0.000000 5.317609 0.000000\n0.000000 0.064703 10.278634\nLi Fe B O\n2 8 8 24\ndirect\n0.992771 0.643822 0.828830 Li\n0.007229 0.643822 0.328830 Li\n0.831809 0.862022 0.117504 Fe\n0.827581 0.156888 0.371313 Fe\n0.659744 0.659790 0.872889 Fe\n0.667877 0.336944 0.625213 Fe\n0.340256 0.659790 0.372889 Fe\n0.168191 0.862022 0.617504 Fe\n0.332123 0.336944 0.125213 Fe\n0.172419 0.156888 0.871313 Fe\n0.826068 0.830958 0.628079 B\n0.676025 0.664724 0.376283 B\n0.835475 0.165140 0.866914 B\n0.665522 0.351050 0.123664 B\n0.323975 0.664724 0.876283 B\n0.334478 0.351050 0.623664 B\n0.173932 0.830958 0.128079 B\n0.164525 0.165140 0.366914 B\n0.964425 0.740231 0.644396 O\n0.822092 0.913246 0.904528 O\n0.971718 0.281871 0.870234 O\n0.802983 0.796168 0.334611 O\n0.703417 0.693994 0.674807 O\n0.784192 0.224397 0.183072 O\n0.799070 0.063840 0.567920 O\n0.692134 0.577136 0.059364 O\n0.538856 0.758036 0.362918 O\n0.700856 0.428060 0.432849 O\n0.710782 0.298298 0.824720 O\n0.461144 0.758036 0.862918 O\n0.528824 0.245216 0.127732 O\n0.296583 0.693994 0.174807 O\n0.307866 0.577136 0.559364 O\n0.471176 0.245216 0.627732 O\n0.299144 0.428060 0.932849 O\n0.177908 0.913246 0.404528 O\n0.197017 0.796168 0.834611 O\n0.289218 0.298298 0.324720 O\n0.215808 0.224397 0.683072 O\n0.035575 0.740231 0.144396 O\n0.200930 0.063840 0.067920 O\n0.028282 0.281871 0.370234 O\n",
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"volume": 493.6895734980459,
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"formula_full": "Li2 Fe8 B8 O24",
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"spacegroup": 7
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{
"id": "mp-698084",
"created_at": "2022-09-04T14:43:56.994354Z",
"structure_string": "H16 N4 Cl4 O16\n1.0\n5.900148 0.000000 0.000000\n0.000000 7.573473 0.000000\n0.000000 0.000000 9.357441\nH N Cl O\n16 4 4 16\ndirect\n0.827671 0.072766 0.303426 H\n0.327671 0.927234 0.696574 H\n0.327671 0.572766 0.196574 H\n0.827671 0.427234 0.803426 H\n0.592816 0.126422 0.397256 H\n0.092816 0.873578 0.602744 H\n0.092816 0.626422 0.102744 H\n0.592816 0.373578 0.897256 H\n0.778802 0.283393 0.351164 H\n0.278802 0.716607 0.648836 H\n0.278802 0.783393 0.148836 H\n0.778802 0.216607 0.851164 H\n0.617352 0.190213 0.225173 H\n0.117352 0.809787 0.774827 H\n0.117352 0.690213 0.274827 H\n0.617352 0.309787 0.725173 H\n0.704426 0.166978 0.318902 N\n0.204426 0.833022 0.681098 N\n0.204426 0.666978 0.181098 N\n0.704426 0.333022 0.818902 N\n0.200681 0.307960 0.568183 Cl\n0.700681 0.692040 0.431817 Cl\n0.700681 0.807960 0.931817 Cl\n0.200681 0.192040 0.068183 Cl\n0.400788 0.190851 0.582206 O\n0.900788 0.809149 0.417794 O\n0.900788 0.690851 0.917794 O\n0.400788 0.309149 0.082206 O\n0.205462 0.435518 0.685659 O\n0.705462 0.564482 0.314341 O\n0.705462 0.935518 0.814341 O\n0.205462 0.064482 0.185659 O\n0.995575 0.199956 0.577710 O\n0.495575 0.800044 0.422290 O\n0.495575 0.699956 0.922290 O\n0.995575 0.300044 0.077710 O\n0.208726 0.398062 0.431391 O\n0.708726 0.601938 0.568609 O\n0.708726 0.898062 0.068609 O\n0.208726 0.101938 0.931391 O\n",
"nsites": 40,
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"elements": [
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"N",
"Cl",
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"formula_full": "H16 N4 Cl4 O16",
"formula_reduced": "H4NClO4",
"formula_anonymous": "ABC4D4",
"energy": -199.99497555,
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},
{
"id": "mp-760366",
"created_at": "2022-09-04T14:43:57.061433Z",
"structure_string": "Li2 Co4 O2 F6\n1.0\n5.443988 -3.001992 0.000000\n5.443988 3.001992 0.000000\n3.788591 0.000000 4.929051\nLi Co O F\n2 4 2 6\ndirect\n0.646587 0.646587 0.646587 Li\n0.353413 0.353413 0.353413 Li\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.773808 0.773808 0.773808 O\n0.226192 0.226192 0.226192 O\n0.238893 0.751207 0.238893 F\n0.238893 0.238893 0.751207 F\n0.248793 0.761107 0.761107 F\n0.751207 0.238893 0.238893 F\n0.761107 0.761107 0.248793 F\n0.761107 0.248793 0.761107 F\n",
"nsites": 14,
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"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.077460603200253,
"density_atomic": 0.08689765132697116,
"volume": 161.10907241119762,
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"formula_full": "Li2 Co4 O2 F6",
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"energy": -83.45804337000001,
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"spacegroup": 166
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{
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