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{
"id": "mp-1227759",
"created_at": "2022-09-04T14:40:43.110434Z",
"structure_string": "Ca3 Nd1 Mn4 O12\n1.0\n7.689834 0.000000 0.000000\n0.000000 5.387446 0.000000\n0.000000 0.025153 5.442012\nCa Nd Mn O\n3 1 4 12\ndirect\n0.500000 0.006692 0.042825 Ca\n0.000000 0.506470 0.458641 Ca\n0.000000 0.993289 0.962092 Ca\n0.500000 0.490391 0.542462 Nd\n0.246467 0.998582 0.499888 Mn\n0.753355 0.500805 0.001445 Mn\n0.753533 0.998582 0.499888 Mn\n0.246645 0.500805 0.001445 Mn\n0.294973 0.212843 0.786701 O\n0.712866 0.291633 0.290363 O\n0.788720 0.794532 0.206630 O\n0.214353 0.701638 0.703254 O\n0.211280 0.794532 0.206630 O\n0.785647 0.701638 0.703254 O\n0.705027 0.212843 0.786701 O\n0.287134 0.291633 0.290363 O\n0.500000 0.574225 0.988802 O\n0.500000 0.930996 0.484099 O\n0.000000 0.423545 0.019328 O\n0.000000 0.074330 0.525190 O\n",
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"elements": [
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{
"id": "mp-1223102",
"created_at": "2022-09-04T14:40:43.120196Z",
"structure_string": "Li7 C120\n1.0\n9.075010 0.000000 0.000000\n0.000000 9.401414 0.000000\n0.000000 0.078687 15.028705\nLi C\n7 120\ndirect\n0.500000 0.915250 0.748545 Li\n0.000000 0.414487 0.249474 Li\n0.000000 0.586183 0.749975 Li\n0.500000 0.085484 0.251218 Li\n0.500000 0.529665 0.127782 Li\n0.500000 0.470616 0.872523 Li\n0.000000 0.970681 0.377044 Li\n0.580349 0.203858 0.634928 C\n0.080436 0.704545 0.134978 C\n0.080215 0.295868 0.865322 C\n0.580446 0.795941 0.364995 C\n0.919785 0.295868 0.865322 C\n0.419554 0.795941 0.364995 C\n0.419651 0.203858 0.634928 C\n0.919564 0.704545 0.134978 C\n0.158463 0.944888 0.787781 C\n0.658925 0.445028 0.287476 C\n0.659128 0.555215 0.712577 C\n0.158888 0.055102 0.212357 C\n0.340872 0.555215 0.712577 C\n0.841112 0.055102 0.212357 C\n0.841537 0.944888 0.787781 C\n0.341075 0.445028 0.287476 C\n0.257500 0.743887 0.917399 C\n0.757343 0.244638 0.417369 C\n0.756120 0.754303 0.582133 C\n0.258027 0.256241 0.082742 C\n0.243880 0.754303 0.582133 C\n0.741973 0.256241 0.082742 C\n0.742500 0.743887 0.917399 C\n0.242657 0.244638 0.417369 C\n0.630655 0.148884 0.552240 C\n0.131077 0.648181 0.052725 C\n0.131070 0.352090 0.947753 C\n0.630835 0.851839 0.447335 C\n0.868930 0.352090 0.947753 C\n0.369165 0.851839 0.447335 C\n0.369345 0.148884 0.552240 C\n0.868923 0.648181 0.052725 C\n0.657106 0.313223 0.678740 C\n0.156908 0.814038 0.178727 C\n0.156410 0.186033 0.821785 C\n0.656923 0.686211 0.321311 C\n0.843590 0.186033 0.821785 C\n0.343077 0.686211 0.321311 C\n0.342894 0.313223 0.678740 C\n0.843092 0.814038 0.178727 C\n0.335036 0.872964 0.904002 C\n0.835346 0.372858 0.403816 C\n0.834849 0.626977 0.596029 C\n0.335360 0.127393 0.096003 C\n0.165151 0.626977 0.596029 C\n0.664640 0.127393 0.096003 C\n0.664964 0.872964 0.904002 C\n0.164654 0.372858 0.403816 C\n0.834237 0.323801 0.556965 C\n0.335660 0.822801 0.057204 C\n0.335528 0.177135 0.942812 C\n0.835380 0.676994 0.442820 C\n0.664472 0.177135 0.942812 C\n0.164620 0.676994 0.442820 C\n0.165763 0.323801 0.556965 C\n0.664340 0.822801 0.057204 C\n0.578876 0.423968 0.725347 C\n0.079167 0.924309 0.226169 C\n0.077906 0.075392 0.775801 C\n0.579253 0.575872 0.274104 C\n0.922094 0.075392 0.775801 C\n0.420747 0.575872 0.274104 C\n0.421124 0.423968 0.725347 C\n0.920833 0.924309 0.226169 C\n0.500000 0.085749 0.499319 C\n0.000000 0.585295 0.999754 C\n0.000000 0.414918 0.000702 C\n0.500000 0.914888 0.500426 C\n0.079327 0.817824 0.801159 C\n0.579497 0.317656 0.301039 C\n0.579368 0.682352 0.698857 C\n0.079491 0.182277 0.198607 C\n0.420632 0.682352 0.698857 C\n0.920509 0.182277 0.198607 C\n0.920673 0.817824 0.801159 C\n0.420503 0.317656 0.301039 C\n0.126508 0.715801 0.868220 C\n0.626614 0.215523 0.367502 C\n0.626409 0.784232 0.631970 C\n0.126778 0.284415 0.132130 C\n0.373591 0.784232 0.631970 C\n0.873222 0.284415 0.132130 C\n0.873492 0.715801 0.868220 C\n0.373386 0.215523 0.367502 C\n0.000000 0.649481 0.906949 C\n0.500000 0.149732 0.406461 C\n0.500000 0.850700 0.593262 C\n0.000000 0.350250 0.093296 C\n0.786412 0.374713 0.638398 C\n0.286518 0.875076 0.138258 C\n0.286389 0.125146 0.861894 C\n0.786598 0.625100 0.361570 C\n0.713611 0.125146 0.861894 C\n0.213402 0.625100 0.361570 C\n0.213588 0.374713 0.638398 C\n0.713482 0.875076 0.138258 C\n0.412086 0.916930 0.989310 C\n0.911874 0.417073 0.489355 C\n0.912109 0.583079 0.510707 C\n0.412112 0.083153 0.010640 C\n0.087891 0.583079 0.510707 C\n0.587888 0.083153 0.010640 C\n0.587914 0.916930 0.989310 C\n0.088126 0.417073 0.489355 C\n0.753275 0.213903 0.512828 C\n0.254910 0.712079 0.013083 C\n0.254782 0.288213 0.987108 C\n0.754016 0.786899 0.487100 C\n0.745218 0.288213 0.987108 C\n0.245984 0.786899 0.487100 C\n0.246725 0.213903 0.512828 C\n0.745090 0.712079 0.013083 C\n0.290944 0.973218 0.838880 C\n0.791787 0.473517 0.338264 C\n0.791288 0.526481 0.661650 C\n0.291581 0.026673 0.161361 C\n0.208712 0.526481 0.661650 C\n0.708419 0.026673 0.161361 C\n0.709056 0.973218 0.838880 C\n0.208213 0.473517 0.338264 C\n",
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"elements": [
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"chemical_system": "C-Li",
"density": 1.9294605999492134,
"density_atomic": 0.09904712439053612,
"volume": 1282.2179420297714,
"volume_molar": 6.080076324331341,
"formula_full": "Li7 C120",
"formula_reduced": "Li7C120",
"formula_anonymous": "A7B120",
"energy": -1079.18772322,
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"spacegroup": 6
},
{
"id": "mp-1213217",
"created_at": "2022-09-04T14:40:43.141826Z",
"structure_string": "Cs2 Ho2 Mo4 O16\n1.0\n5.301456 5.420933 0.000000\n-5.301456 5.420933 0.000000\n0.000000 5.086581 5.873394\nCs Ho Mo O\n2 2 4 16\ndirect\n0.196976 0.803024 0.750000 Cs\n0.803024 0.196976 0.250000 Cs\n0.770636 0.229364 0.750000 Ho\n0.229364 0.770636 0.250000 Ho\n0.696532 0.693162 0.766404 Mo\n0.303468 0.306838 0.233596 Mo\n0.306838 0.303468 0.733596 Mo\n0.693162 0.696532 0.266404 Mo\n0.616970 0.758904 0.565784 O\n0.383030 0.241096 0.434216 O\n0.241096 0.383030 0.934216 O\n0.758904 0.616970 0.065784 O\n0.381440 0.067734 0.877210 O\n0.618560 0.932266 0.122790 O\n0.932266 0.618560 0.622790 O\n0.067734 0.381440 0.377210 O\n0.585667 0.368537 0.966174 O\n0.414333 0.631463 0.033826 O\n0.631463 0.414333 0.533826 O\n0.368537 0.585667 0.466174 O\n0.787952 0.949363 0.698753 O\n0.212048 0.050637 0.301247 O\n0.050637 0.212048 0.801247 O\n0.949363 0.787952 0.198753 O\n",
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"elements": [
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],
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"volume": 337.58903474981963,
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"formula_full": "Cs2 Ho2 Mo4 O16",
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{
"id": "mp-1249267",
"created_at": "2022-09-04T14:40:43.122050Z",
"structure_string": "Ca6 Co4 Si8 O28\n1.0\n3.854407 8.518645 0.000000\n-3.854407 8.518645 0.000000\n0.000000 5.491887 8.483848\nCa Co Si O\n6 4 8 28\ndirect\n0.228896 0.162422 0.541045 Ca\n0.837578 0.771104 0.958955 Ca\n0.162422 0.228896 0.041045 Ca\n0.652984 0.347016 0.250000 Ca\n0.771104 0.837578 0.458955 Ca\n0.347016 0.652984 0.750000 Ca\n0.213840 0.786160 0.250000 Co\n0.786160 0.213840 0.750000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.111816 0.535077 0.657440 Si\n0.535077 0.111816 0.157440 Si\n0.212286 0.535733 0.145871 Si\n0.535733 0.212286 0.645871 Si\n0.464923 0.888184 0.842560 Si\n0.787714 0.464267 0.854129 Si\n0.464267 0.787714 0.354129 Si\n0.888184 0.464923 0.342560 Si\n0.293891 0.877908 0.504381 O\n0.896152 0.975971 0.716583 O\n0.651403 0.451894 0.809498 O\n0.975971 0.896152 0.216583 O\n0.943474 0.263062 0.482873 O\n0.509366 0.049597 0.815967 O\n0.451894 0.651403 0.309498 O\n0.736938 0.056526 0.017127 O\n0.490634 0.950403 0.184033 O\n0.673323 0.656939 0.407313 O\n0.103848 0.024029 0.283417 O\n0.056526 0.736938 0.517127 O\n0.950403 0.490634 0.684033 O\n0.877908 0.293891 0.004381 O\n0.656939 0.673323 0.907313 O\n0.263062 0.943474 0.982873 O\n0.469803 0.893561 0.678499 O\n0.326677 0.343061 0.592687 O\n0.106439 0.530197 0.821501 O\n0.343061 0.326677 0.092687 O\n0.049597 0.509366 0.315967 O\n0.024029 0.103848 0.783417 O\n0.893561 0.469803 0.178499 O\n0.348597 0.548106 0.190502 O\n0.530197 0.106439 0.321501 O\n0.548106 0.348597 0.690502 O\n0.122092 0.706109 0.995619 O\n0.706109 0.122092 0.495619 O\n",
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{
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"structure_string": "Sm1 Er1 Ti2 Fe16 Co6\n1.0\n0.000000 0.000000 4.711358\n-4.228156 4.228286 -2.355679\n-8.444487 -8.445033 0.000000\nSm Er Ti Fe Co\n1 1 2 16 6\ndirect\n0.502629 0.005258 0.502827 Sm\n0.003126 0.006252 0.002763 Er\n0.312096 0.624192 0.310811 Ti\n0.812025 0.624049 0.813403 Ti\n0.390044 0.780088 0.108626 Fe\n0.888272 0.776544 0.612106 Fe\n0.111176 0.222352 0.387357 Fe\n0.609387 0.218773 0.890866 Fe\n0.886455 0.772911 0.385739 Fe\n0.388201 0.776402 0.889037 Fe\n0.616063 0.232126 0.115249 Fe\n0.117984 0.235967 0.618783 Fe\n0.251654 0.002905 0.248569 Fe\n0.752367 0.002700 0.751612 Fe\n0.751251 0.002905 0.248569 Fe\n0.250333 0.002700 0.751612 Fe\n0.499538 0.500320 0.501479 Fe\n0.999521 0.500085 0.001480 Fe\n0.000782 0.500320 0.501479 Fe\n0.500564 0.500085 0.001480 Fe\n0.681483 0.362967 0.320795 Co\n0.180519 0.361037 0.823503 Co\n0.822698 0.645396 0.179503 Co\n0.321729 0.643459 0.682459 Co\n0.174655 0.349310 0.173726 Co\n0.675448 0.350897 0.676165 Co\n",
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"formula_full": "Sm1 Er1 Ti2 Fe16 Co6",
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{
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"created_at": "2022-09-04T14:40:43.125095Z",
"structure_string": "Cs4 V8 O18\n1.0\n5.854623 0.005709 0.000027\n0.005710 5.854417 -0.000096\n2.930238 2.929805 15.622874\nCs V O\n4 8 18\ndirect\n0.374913 0.857258 0.749900 Cs\n0.875187 0.392859 0.749885 Cs\n0.142851 0.125175 0.249885 Cs\n0.607255 0.624928 0.249898 Cs\n0.119039 0.686538 0.047376 V\n0.915568 0.563527 0.452695 V\n0.436458 0.368907 0.547310 V\n0.313574 0.165691 0.952610 V\n0.631745 0.983722 0.452662 V\n0.833694 0.266135 0.047309 V\n0.016161 0.083779 0.547320 V\n0.733755 0.881775 0.952608 V\n0.750014 0.249980 0.499979 O\n0.000027 0.000027 0.999971 O\n0.613580 0.085949 0.350738 O\n0.137806 0.686509 0.149249 O\n0.035734 0.563242 0.350767 O\n0.712891 0.164284 0.149252 O\n0.914314 0.962900 0.649221 O\n0.835983 0.863584 0.850694 O\n0.436513 0.387793 0.649166 O\n0.313235 0.285811 0.850718 O\n0.354321 0.052319 0.531676 O\n0.396142 0.832697 0.968501 O\n0.113956 0.415954 0.531698 O\n0.635383 0.198849 0.968503 O\n0.948862 0.885337 0.468523 O\n0.802388 0.604327 0.031678 O\n0.582656 0.646137 0.468508 O\n0.165996 0.364004 0.031701 O\n",
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"spacegroup": 122
},
{
"id": "mp-1337071",
"created_at": "2022-09-04T14:40:43.129003Z",
"structure_string": "Al2 Si6 Ag2 O16\n1.0\n7.279589 0.000000 0.000000\n-1.390901 7.432535 0.000000\n-2.271061 -3.826843 6.483046\nAl Si Ag O\n2 6 2 16\ndirect\n0.967589 0.349740 0.821427 Al\n0.032411 0.650260 0.178573 Al\n0.482753 0.230919 0.196055 Si\n0.517247 0.769081 0.803945 Si\n0.587624 0.644185 0.174606 Si\n0.412376 0.355815 0.825394 Si\n0.211807 0.773802 0.424004 Si\n0.788193 0.226198 0.575996 Si\n0.130294 0.995525 0.741007 Ag\n0.869706 0.004475 0.258993 Ag\n0.168419 0.278809 0.860843 O\n0.831581 0.721191 0.139157 O\n0.616148 0.737830 0.950540 O\n0.383852 0.262170 0.049460 O\n0.736043 0.248813 0.075157 O\n0.263957 0.751187 0.924843 O\n0.307505 0.003703 0.403489 O\n0.692495 0.996297 0.596511 O\n0.433806 0.726269 0.317886 O\n0.566194 0.273731 0.682114 O\n0.910397 0.213342 0.701662 O\n0.089603 0.786658 0.298338 O\n0.466542 0.392278 0.287256 O\n0.533458 0.607722 0.712744 O\n0.050663 0.612546 0.667529 O\n0.949337 0.387454 0.332471 O\n",
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