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{
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{
"id": "mp-1028330",
"created_at": "2022-09-04T14:44:21.471018Z",
"structure_string": "Mg14 Ti1 V1\n1.0\n6.309827 0.000000 0.000000\n-3.154914 5.464470 0.000000\n0.000000 0.000000 10.138213\nMg Ti V\n14 1 1\ndirect\n0.168950 0.834475 0.125000 Mg\n0.170345 0.835172 0.625000 Mg\n0.665525 0.331050 0.125000 Mg\n0.664828 0.329655 0.625000 Mg\n0.665525 0.834475 0.125000 Mg\n0.664828 0.835172 0.625000 Mg\n0.328440 0.171560 0.374427 Mg\n0.328440 0.171560 0.875573 Mg\n0.328440 0.656881 0.374427 Mg\n0.328440 0.656881 0.875573 Mg\n0.843119 0.171560 0.374427 Mg\n0.843119 0.171560 0.875573 Mg\n0.833333 0.666667 0.376283 Mg\n0.833333 0.666667 0.873717 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 V\n",
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"spacegroup": 187
},
{
"id": "mp-1191645",
"created_at": "2022-09-04T14:44:21.486374Z",
"structure_string": "Ho6 Al2 Ni16\n1.0\n2.519364 -4.363667 0.000000\n2.519364 4.363667 0.000000\n0.000000 0.000000 15.917225\nHo Al Ni\n6 2 16\ndirect\n0.333333 0.666667 0.954929 Ho\n0.666667 0.333333 0.045071 Ho\n0.666667 0.333333 0.454929 Ho\n0.333333 0.666667 0.545071 Ho\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.169553 0.830447 0.375070 Ni\n0.169553 0.339107 0.375070 Ni\n0.660893 0.830447 0.375070 Ni\n0.830447 0.169553 0.624930 Ni\n0.830447 0.660893 0.624930 Ni\n0.339107 0.169553 0.624930 Ni\n0.830447 0.169553 0.875070 Ni\n0.830447 0.660893 0.875070 Ni\n0.339107 0.169553 0.875070 Ni\n0.169553 0.830447 0.124930 Ni\n0.169553 0.339107 0.124930 Ni\n0.660893 0.830447 0.124930 Ni\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n",
"nsites": 24,
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],
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"density_atomic": 0.0685758769518497,
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"formula_full": "Ho6 Al2 Ni16",
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"updated_at": "2021-11-28T01:36:21.402000Z",
"spacegroup": 194
},
{
"id": "mp-1226671",
"created_at": "2022-09-04T14:44:22.005529Z",
"structure_string": "Co4 P6 H22 N4 O18\n1.0\n2.716185 -4.704570 0.000000\n2.716185 4.704570 0.000000\n0.000000 0.000000 19.001666\nCo P H N O\n4 6 22 4 18\ndirect\n0.666667 0.333333 0.167298 Co\n0.333333 0.666667 0.667298 Co\n0.333333 0.666667 0.823674 Co\n0.666667 0.333333 0.323674 Co\n0.000000 0.000000 0.127613 P\n0.000000 0.000000 0.627613 P\n0.000000 0.000000 0.869202 P\n0.000000 0.000000 0.369202 P\n0.333333 0.666667 0.264470 P\n0.666667 0.333333 0.764470 P\n0.215561 0.754065 0.052445 H\n0.245935 0.461497 0.052445 H\n0.538503 0.784439 0.052445 H\n0.754065 0.215561 0.552445 H\n0.784439 0.538503 0.552445 H\n0.461497 0.245935 0.552445 H\n0.783749 0.245438 0.948812 H\n0.754562 0.538311 0.948812 H\n0.461689 0.216251 0.948812 H\n0.245438 0.783749 0.448812 H\n0.216251 0.461689 0.448812 H\n0.538311 0.754562 0.448812 H\n0.333333 0.666667 0.978614 H\n0.666667 0.333333 0.478614 H\n0.666667 0.333333 0.022535 H\n0.333333 0.666667 0.522535 H\n0.000000 0.000000 0.201691 H\n0.000000 0.000000 0.701691 H\n0.000000 0.000000 0.795078 H\n0.000000 0.000000 0.295078 H\n0.666667 0.333333 0.838171 H\n0.333333 0.666667 0.338171 H\n0.333333 0.666667 0.033013 N\n0.666667 0.333333 0.533013 N\n0.666667 0.333333 0.968145 N\n0.333333 0.666667 0.468145 N\n0.491948 0.983536 0.243974 O\n0.016464 0.508412 0.243974 O\n0.491588 0.508052 0.243974 O\n0.983536 0.491948 0.743974 O\n0.508052 0.491588 0.743974 O\n0.508412 0.016464 0.743974 O\n0.311972 0.164189 0.101876 O\n0.835811 0.147783 0.101876 O\n0.852217 0.688028 0.101876 O\n0.164189 0.311972 0.601876 O\n0.688028 0.852217 0.601876 O\n0.147783 0.835811 0.601876 O\n0.689620 0.839471 0.894025 O\n0.160529 0.850150 0.894025 O\n0.149850 0.310380 0.894025 O\n0.839471 0.689620 0.394025 O\n0.310380 0.149850 0.394025 O\n0.850150 0.160529 0.394025 O\n",
"nsites": 54,
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"elements": [
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"H",
"N",
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],
"chemical_system": "Co-H-N-O-P",
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"density_atomic": 0.11119693144060883,
"volume": 485.6249115906749,
"volume_molar": 5.415743655854814,
"formula_full": "Co4 P6 H22 N4 O18",
"formula_reduced": "Co2P3H11N2O9",
"formula_anonymous": "A2B2C3D9E11",
"energy": -331.26641643000005,
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"updated_at": "2021-11-28T01:36:23.005000Z",
"spacegroup": 159
},
{
"id": "mp-1078896",
"created_at": "2022-09-04T14:44:22.010300Z",
"structure_string": "Mn2 Ga2 S5\n1.0\n1.863977 -3.228504 0.000000\n1.863977 3.228504 0.000000\n0.000000 0.000000 15.333456\nMn Ga S\n2 2 5\ndirect\n0.666667 0.333333 0.401899 Mn\n0.333333 0.666667 0.598101 Mn\n0.666667 0.333333 0.828604 Ga\n0.333333 0.666667 0.171396 Ga\n0.000000 0.000000 0.500000 S\n0.666667 0.333333 0.683110 S\n0.333333 0.666667 0.316890 S\n0.666667 0.333333 0.105892 S\n0.333333 0.666667 0.894108 S\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ga-Mn-S",
"density": 3.6859296892190048,
"density_atomic": 0.048767510309543995,
"volume": 184.5490971934785,
"volume_molar": 12.348673782556096,
"formula_full": "Mn2 Ga2 S5",
"formula_reduced": "Mn2Ga2S5",
"formula_anonymous": "A2B2C5",
"energy": -52.98000779,
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"spacegroup": 164
},
{
"id": "mp-1177991",
"created_at": "2022-09-04T14:44:22.017644Z",
"structure_string": "Li32 Mn5 Cr11 O48\n1.0\n5.009278 0.000000 0.000000\n-2.483257 4.377438 0.000000\n-0.502781 -1.211600 38.399933\nLi Mn Cr O\n32 5 11 48\ndirect\n0.916515 0.091891 0.750224 Li\n0.002359 0.505315 0.999793 Li\n0.942406 0.442103 0.812541 Li\n0.873778 0.374596 0.625136 Li\n0.813675 0.308782 0.437444 Li\n0.746206 0.250339 0.250015 Li\n0.687340 0.187407 0.062479 Li\n0.966979 0.784395 0.874884 Li\n0.623544 0.124361 0.875010 Li\n0.841446 0.662851 0.499864 Li\n0.720791 0.538932 0.125014 Li\n0.560792 0.066149 0.687594 Li\n0.501772 0.001346 0.499916 Li\n0.587127 0.410966 0.749905 Li\n0.462046 0.285441 0.375056 Li\n0.785035 0.964444 0.375156 Li\n0.659215 0.835500 0.999949 Li\n0.338244 0.159662 0.999708 Li\n0.220875 0.039870 0.625140 Li\n0.531110 0.709411 0.625063 Li\n0.416811 0.592302 0.250228 Li\n0.437303 0.937409 0.312510 Li\n0.284970 0.465908 0.875081 Li\n0.155838 0.336620 0.500109 Li\n0.374101 0.875608 0.124985 Li\n0.030979 0.209245 0.124930 Li\n0.307729 0.809499 0.937455 Li\n0.246305 0.745943 0.750091 Li\n0.187411 0.687475 0.562469 Li\n0.127783 0.625638 0.375065 Li\n0.059750 0.565579 0.187524 Li\n0.087359 0.907504 0.249728 Li\n0.645894 0.479436 0.937479 Mn\n0.729873 0.895350 0.187500 Mn\n0.604434 0.770855 0.812510 Mn\n0.230140 0.395405 0.687522 Mn\n0.144269 0.979516 0.437464 Mn\n0.973426 0.140070 0.937363 Cr\n0.857789 0.015806 0.562598 Cr\n0.892988 0.734672 0.687454 Cr\n0.777595 0.609101 0.312763 Cr\n0.517149 0.358537 0.562435 Cr\n0.392507 0.234146 0.187449 Cr\n0.276131 0.110480 0.812634 Cr\n0.481238 0.640230 0.437602 Cr\n0.358014 0.516014 0.062575 Cr\n0.097774 0.265995 0.312242 Cr\n0.017303 0.858680 0.062410 Cr\n0.914381 0.052857 0.659660 O\n0.945469 0.084280 0.840571 O\n0.929263 0.429854 0.715986 O\n0.809911 0.299418 0.341412 O\n0.944810 0.450469 0.908439 O\n0.821340 0.320512 0.534047 O\n0.695659 0.193918 0.159088 O\n0.683834 0.181760 0.965888 O\n0.554570 0.055225 0.590924 O\n0.928596 0.786537 0.784408 O\n0.565227 0.067317 0.784098 O\n0.802049 0.664092 0.409580 O\n0.668986 0.530914 0.034190 O\n0.961070 0.812875 0.965754 O\n0.844041 0.707268 0.590821 O\n0.718754 0.578832 0.215827 O\n0.792963 0.942051 0.284318 O\n0.825672 0.968383 0.465875 O\n0.705906 0.843077 0.090878 O\n0.548997 0.406646 0.659090 O\n0.430276 0.287029 0.284589 O\n0.585791 0.444280 0.840332 O\n0.460504 0.322054 0.465314 O\n0.343869 0.207057 0.090834 O\n0.665991 0.806648 0.909695 O\n0.531211 0.667308 0.534157 O\n0.414882 0.552548 0.159679 O\n0.572334 0.710827 0.715348 O\n0.444844 0.587286 0.340398 O\n0.305664 0.164662 0.909468 O\n0.169547 0.031892 0.534117 O\n0.218715 0.078159 0.715791 O\n0.288481 0.435939 0.784431 O\n0.156250 0.296763 0.409194 O\n0.031004 0.167331 0.034229 O\n0.320065 0.462629 0.965461 O\n0.205862 0.343421 0.590846 O\n0.430085 0.930911 0.215919 O\n0.072163 0.210852 0.215369 O\n0.445203 0.945009 0.408996 O\n0.321685 0.820361 0.034154 O\n0.305010 0.799676 0.841558 O\n0.179873 0.681221 0.465888 O\n0.054264 0.554753 0.090931 O\n0.194729 0.693798 0.659072 O\n0.065226 0.575326 0.283546 O\n0.048735 0.906368 0.159127 O\n0.082117 0.932822 0.340635 O\n",
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"volume": 842.0261994360782,
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"formula_full": "Li32 Mn5 Cr11 O48",
"formula_reduced": "Li32Mn5Cr11O48",
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"energy": -664.04289335,
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"updated_at": "2021-11-28T01:36:31.007000Z",
"spacegroup": 1
},
{
"id": "mp-554155",
"created_at": "2022-09-04T14:44:22.050368Z",
"structure_string": "K1 Sb1 P2 O8\n1.0\n8.728738 -2.426993 0.000000\n8.728738 2.426993 0.000000\n8.053922 0.000000 4.149158\nK Sb P O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.735166 0.735166 0.735166 P\n0.264834 0.264834 0.264834 P\n0.792828 0.792828 0.792828 O\n0.396507 0.998517 0.743078 O\n0.207172 0.207172 0.207172 O\n0.998517 0.743078 0.396508 O\n0.001483 0.256922 0.603493 O\n0.743078 0.396508 0.998517 O\n0.256922 0.603492 0.001483 O\n0.603492 0.001483 0.256922 O\n",
"nsites": 12,
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"elements": [
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"P",
"O"
],
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"density": 3.3135993732744873,
"density_atomic": 0.0682607877051217,
"volume": 175.79638916325638,
"volume_molar": 8.82225500534057,
"formula_full": "K1 Sb1 P2 O8",
"formula_reduced": "KSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -85.15794625,
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"updated_at": "2021-11-28T01:36:39.025000Z",
"spacegroup": 148
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{
"id": "mp-1175847",
"created_at": "2022-09-04T14:44:21.379210Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n6.562359 0.000000 0.000000\n2.134746 6.289809 0.000000\n3.255313 1.065954 6.981525\nLi Mn Co O\n9 2 5 16\ndirect\n0.075451 0.433279 0.798474 Li\n0.684775 0.814047 0.937132 Li\n0.313324 0.193640 0.065888 Li\n0.922812 0.565082 0.202978 Li\n0.188318 0.317079 0.442133 Li\n0.812045 0.685442 0.559283 Li\n0.441123 0.063415 0.679759 Li\n0.561309 0.930693 0.313960 Li\n0.496234 0.503319 0.502363 Li\n0.002573 0.000238 0.996892 Mn\n0.373266 0.623216 0.875192 Mn\n0.748016 0.259062 0.738653 Co\n0.128568 0.868104 0.620307 Co\n0.875556 0.126489 0.376639 Co\n0.259157 0.739243 0.257705 Co\n0.624133 0.373413 0.133901 Co\n0.083981 0.144588 0.736011 O\n0.691643 0.529164 0.856037 O\n0.325880 0.892594 0.967505 O\n0.966345 0.259029 0.089696 O\n0.206343 0.023580 0.347730 O\n0.843801 0.388968 0.480362 O\n0.444329 0.777762 0.615679 O\n0.579003 0.655234 0.214033 O\n0.045869 0.731357 0.909014 O\n0.683681 0.098269 0.017058 O\n0.291097 0.480580 0.142750 O\n0.924429 0.854645 0.261910 O\n0.149725 0.609959 0.527367 O\n0.794356 0.977039 0.653233 O\n0.408129 0.364564 0.793271 O\n0.554730 0.216907 0.387084 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1192471",
"created_at": "2022-09-04T14:44:21.385971Z",
"structure_string": "Pd2 C8 Br8 N4\n1.0\n0.000000 -6.898606 0.000000\n-7.713228 3.449303 0.000000\n0.000000 0.000000 -11.328325\nPd C Br N\n2 8 8 4\ndirect\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.653760 0.239395 0.891493 C\n0.585635 0.239395 0.108507 C\n0.085635 0.239395 0.391493 C\n0.153760 0.239395 0.608507 C\n0.346240 0.760605 0.108507 C\n0.414365 0.760605 0.891493 C\n0.914365 0.760605 0.608507 C\n0.846240 0.760605 0.391493 C\n0.159178 0.318356 0.000000 Br\n0.659178 0.318356 0.500000 Br\n0.840822 0.681644 0.000000 Br\n0.340822 0.681644 0.500000 Br\n0.248123 0.000000 0.152703 Br\n0.751877 0.000000 0.847297 Br\n0.251877 0.000000 0.652703 Br\n0.748123 0.000000 0.347297 Br\n0.610301 0.220603 0.000000 N\n0.110301 0.220603 0.500000 N\n0.389699 0.779397 0.000000 N\n0.889699 0.779397 0.500000 N\n",
"nsites": 22,
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"elements": [
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"C",
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"N"
],
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"formula_full": "Pd2 C8 Br8 N4",
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