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{
"id": "mp-1666380",
"created_at": "2022-09-04T14:45:38.372919Z",
"structure_string": "Ca6 Co2 Rh2 O12\n1.0\n4.608096 2.663772 3.573272\n-4.674475 2.677728 3.648275\n-0.021671 -5.367157 3.629721\nCa Co Rh O\n6 2 2 12\ndirect\n0.615568 0.887202 0.247679 Ca\n0.883296 0.251063 0.614735 Ca\n0.251123 0.612649 0.886409 Ca\n0.116701 0.748915 0.385262 Ca\n0.748862 0.387349 0.113574 Ca\n0.384389 0.112789 0.752300 Ca\n0.246684 0.245867 0.258408 Co\n0.753351 0.754131 0.741562 Co\n0.500129 0.500034 0.500093 Rh\n0.999917 0.999974 0.999971 Rh\n0.536552 0.201601 0.406560 O\n0.202177 0.412968 0.548102 O\n0.412373 0.546123 0.204598 O\n0.037274 0.907689 0.700828 O\n0.909210 0.704249 0.041435 O\n0.703515 0.051759 0.914575 O\n0.463539 0.798368 0.593448 O\n0.797905 0.587043 0.451944 O\n0.587659 0.453881 0.795368 O\n0.962658 0.092313 0.299239 O\n0.090681 0.295794 0.958513 O\n0.296435 0.948239 0.085396 O\n",
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{
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"nsites": 56,
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"elements": [
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"Co",
"Ni",
"P",
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],
"chemical_system": "Co-Mg-Ni-O-P",
"density": 3.605566193892118,
"density_atomic": 0.08738377274561285,
"volume": 640.8512500716159,
"volume_molar": 6.891600775273627,
"formula_full": "Mg4 Co4 Ni4 P8 O36",
"formula_reduced": "MgCoNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -401.88233358,
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"updated_at": "2021-11-28T01:37:13.035000Z",
"spacegroup": 11
},
{
"id": "mp-1191165",
"created_at": "2022-09-04T14:45:38.421309Z",
"structure_string": "Zr2 P4 N2 O16\n1.0\n6.341960 0.000000 0.000000\n0.000000 5.493712 0.000000\n0.000000 0.327484 11.692310\nZr P N O\n2 4 2 16\ndirect\n0.750000 0.255414 0.153424 Zr\n0.250000 0.744586 0.846576 Zr\n0.750000 0.773285 0.953697 P\n0.250000 0.226715 0.046303 P\n0.750000 0.734076 0.350980 P\n0.250000 0.265924 0.649020 P\n0.250000 0.748945 0.405886 N\n0.750000 0.251055 0.594114 N\n0.750000 0.019305 0.010839 O\n0.250000 0.980695 0.989161 O\n0.564265 0.752157 0.870015 O\n0.064265 0.247843 0.129985 O\n0.435735 0.247843 0.129985 O\n0.935735 0.752157 0.870015 O\n0.750000 0.563255 0.042361 O\n0.250000 0.436745 0.957639 O\n0.750000 0.945806 0.262549 O\n0.250000 0.054194 0.737451 O\n0.750000 0.485176 0.294272 O\n0.250000 0.514824 0.705728 O\n0.544431 0.754363 0.427558 O\n0.044431 0.245637 0.572442 O\n0.455569 0.245637 0.572442 O\n0.955569 0.754363 0.427558 O\n",
"nsites": 24,
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"elements": [
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"N",
"O"
],
"chemical_system": "N-O-P-Zr",
"density": 2.4063934564313056,
"density_atomic": 0.05891441008691995,
"volume": 407.3706240050841,
"volume_molar": 10.22184683019855,
"formula_full": "Zr2 P4 N2 O16",
"formula_reduced": "ZrP2NO8",
"formula_anonymous": "ABC2D8",
"energy": -184.82413257,
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"updated_at": "2021-11-28T01:37:06.134000Z",
"spacegroup": 11
},
{
"id": "mp-1179980",
"created_at": "2022-09-04T14:45:38.466063Z",
"structure_string": "Nd1 Cu1 W2 O8\n1.0\n5.142812 0.025561 -0.254912\n-2.432794 5.186315 -2.094719\n0.030694 0.216044 6.319602\nNd Cu W O\n1 1 2 8\ndirect\n0.367176 0.900341 0.272688 Nd\n0.861843 0.893397 0.766420 Cu\n0.623248 0.385271 0.935735 W\n0.122702 0.413593 0.615210 W\n0.355602 0.217364 0.610236 O\n0.870916 0.628010 0.191647 O\n0.870781 0.163499 0.364591 O\n0.396376 0.586904 0.939314 O\n0.341203 0.642726 0.499477 O\n0.846297 0.200945 0.802728 O\n0.397263 0.152168 0.044016 O\n0.902693 0.600381 0.751838 O\n",
"nsites": 12,
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"elements": [
"Nd",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Nd-O-W",
"density": 6.813179616348626,
"density_atomic": 0.06999074297616699,
"volume": 171.45124468940412,
"volume_molar": 8.604196074973284,
"formula_full": "Nd1 Cu1 W2 O8",
"formula_reduced": "NdCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -102.67859203,
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"updated_at": "2021-11-28T01:37:06.652000Z",
"spacegroup": 1
},
{
"id": "mp-1190110",
"created_at": "2022-09-04T14:45:38.322946Z",
"structure_string": "Zr10 Ag2 Sb6\n1.0\n8.761839 0.000000 0.000000\n-4.380920 7.587975 0.000000\n0.000000 0.000000 5.891882\nZr Ag Sb\n10 2 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.718038 0.718038 0.750000 Zr\n0.281962 0.000000 0.750000 Zr\n0.000000 0.281962 0.750000 Zr\n0.281962 0.281962 0.250000 Zr\n0.718038 0.000000 0.250000 Zr\n0.000000 0.718038 0.250000 Zr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.377764 0.377764 0.750000 Sb\n0.622236 0.000000 0.750000 Sb\n0.000000 0.622236 0.750000 Sb\n0.622236 0.622236 0.250000 Sb\n0.377764 0.000000 0.250000 Sb\n0.000000 0.377764 0.250000 Sb\n",
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],
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"density": 7.8785259228465,
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"volume": 391.71950808065554,
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"formula_full": "Zr10 Ag2 Sb6",
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"energy": -128.41140597,
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"updated_at": "2021-11-28T01:37:03.436000Z",
"spacegroup": 193
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{
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"created_at": "2022-09-04T14:45:38.346172Z",
"structure_string": "Na3 Tl1 F6\n1.0\n0.000000 4.376107 4.376107\n4.376107 0.000000 4.376107\n4.376107 4.376107 0.000000\nNa Tl F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.248114 0.248114 0.751886 F\n0.248114 0.751886 0.751886 F\n0.751886 0.751886 0.248114 F\n0.248114 0.751886 0.248114 F\n0.751886 0.248114 0.751886 F\n0.751886 0.248114 0.248114 F\n",
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],
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{
"id": "mp-762515",
"created_at": "2022-09-04T14:45:38.442826Z",
"structure_string": "Li12 Cu18 C18 O54\n1.0\n14.241908 -0.045426 -0.001505\n-7.146674 12.337291 -0.017808\n-0.056619 0.046523 6.277254\nLi Cu C O\n12 18 18 54\ndirect\n0.096324 0.880571 0.255914 Li\n0.117108 0.563416 0.743542 Li\n0.118406 0.214779 0.755527 Li\n0.434955 0.554036 0.727794 Li\n0.434759 0.553604 0.227583 Li\n0.453530 0.250317 0.751321 Li\n0.787336 0.906578 0.745946 Li\n0.787579 0.906113 0.246155 Li\n0.800058 0.546044 0.743775 Li\n0.799671 0.546357 0.243608 Li\n0.746235 0.201131 0.752174 Li\n0.747274 0.202512 0.251800 Li\n0.239558 0.793589 0.535029 Cu\n0.238554 0.790640 0.030895 Cu\n0.206539 0.443829 0.489941 Cu\n0.206827 0.444641 0.020116 Cu\n0.225343 0.107930 0.505165 Cu\n0.226776 0.109236 0.009363 Cu\n0.547671 0.773525 0.971627 Cu\n0.547134 0.773350 0.468050 Cu\n0.566499 0.461523 0.989547 Cu\n0.565085 0.460088 0.477867 Cu\n0.526410 0.095293 0.510729 Cu\n0.526635 0.095917 0.022414 Cu\n0.886857 0.774994 0.987408 Cu\n0.886734 0.774269 0.496432 Cu\n0.901490 0.433044 0.001812 Cu\n0.900363 0.432267 0.478309 Cu\n0.895344 0.119229 0.495945 Cu\n0.896075 0.119288 0.013923 Cu\n0.009289 0.664550 0.502491 C\n0.009383 0.665154 0.000518 C\n0.331612 0.665973 0.994858 C\n0.331448 0.666037 0.503615 C\n0.659468 0.995527 0.503334 C\n0.331746 0.343160 0.986778 C\n0.659403 0.995753 0.003252 C\n0.330990 0.342189 0.504302 C\n0.331028 0.011252 0.764079 C\n0.328432 0.006160 0.263252 C\n0.677972 0.667738 0.735005 C\n0.677653 0.668083 0.235376 C\n0.666398 0.331957 0.993850 C\n0.666218 0.331946 0.503894 C\n0.000275 0.000050 0.502732 C\n0.000353 0.999921 0.001826 C\n0.987630 0.320368 0.751938 C\n0.987198 0.319798 0.251750 C\n0.017731 0.920631 0.479082 O\n0.017347 0.919794 0.021187 O\n0.090339 0.762551 0.511579 O\n0.089403 0.760580 0.045535 O\n0.023913 0.584214 0.966553 O\n0.022350 0.581355 0.514917 O\n0.321291 0.917546 0.777447 O\n0.079216 0.409339 0.751053 O\n0.316920 0.911428 0.276184 O\n0.079798 0.406295 0.252588 O\n0.231545 0.588667 0.516421 O\n0.231104 0.589592 0.987466 O\n0.359113 0.765301 0.525517 O\n0.359205 0.764945 0.022196 O\n0.079622 0.098198 0.525055 O\n0.079881 0.098519 0.991487 O\n0.564133 0.979933 0.517109 O\n0.563980 0.980200 0.018060 O\n0.234639 0.327851 0.534235 O\n0.234537 0.327601 0.006465 O\n0.408695 0.640819 0.974146 O\n0.407832 0.641042 0.469507 O\n0.416494 0.442446 0.986967 O\n0.414671 0.441375 0.481577 O\n0.676340 0.913552 0.973731 O\n0.676449 0.913282 0.474154 O\n0.345630 0.261238 0.963038 O\n0.345894 0.260208 0.501886 O\n0.247020 0.025356 0.756141 O\n0.241214 0.017259 0.255333 O\n0.589054 0.669715 0.728082 O\n0.588282 0.669189 0.228982 O\n0.429625 0.099526 0.759155 O\n0.424465 0.093238 0.258916 O\n0.677280 0.575515 0.737271 O\n0.771802 0.759521 0.739856 O\n0.676586 0.575039 0.237448 O\n0.770872 0.759066 0.239695 O\n0.899483 0.980755 0.993186 O\n0.573511 0.325385 0.519686 O\n0.899437 0.980689 0.503235 O\n0.573363 0.325206 0.983154 O\n0.755387 0.427303 0.997618 O\n0.755056 0.427243 0.492465 O\n0.673574 0.244219 0.500387 O\n0.673694 0.244134 0.000112 O\n0.909853 0.648993 0.989748 O\n0.909964 0.648279 0.481194 O\n0.744678 0.093320 0.518352 O\n0.744756 0.093623 0.017618 O\n0.896508 0.321990 0.749851 O\n0.896993 0.326181 0.247914 O\n0.984962 0.227100 0.754852 O\n0.976746 0.223832 0.254141 O\n",
"nsites": 102,
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"elements": [
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"volume": 1100.9280523881027,
"volume_molar": 6.4999448020723625,
"formula_full": "Li12 Cu18 C18 O54",
"formula_reduced": "Li2Cu3(CO3)3",
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"spacegroup": 1
},
{
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],
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"formula_full": "Al119 Cr16 Fe13",
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},
{
"id": "mp-1203917",
"created_at": "2022-09-04T14:45:38.496724Z",
"structure_string": "Cs12 Sc4 Cl24\n1.0\n4.170758 13.337053 0.000000\n-4.170758 13.337053 0.000000\n0.000000 2.284166 12.933653\nCs Sc Cl\n12 4 24\ndirect\n0.027283 0.646108 0.801442 Cs\n0.353892 0.972717 0.698558 Cs\n0.972717 0.353892 0.198558 Cs\n0.646108 0.027283 0.301442 Cs\n0.838873 0.467355 0.855603 Cs\n0.532645 0.161127 0.644397 Cs\n0.161127 0.532645 0.144397 Cs\n0.467355 0.838873 0.355603 Cs\n0.804068 0.297176 0.565285 Cs\n0.702824 0.195932 0.934715 Cs\n0.195932 0.702824 0.434715 Cs\n0.297176 0.804068 0.065285 Cs\n0.221832 0.778168 0.750000 Sc\n0.778168 0.221832 0.250000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.946682 0.945802 0.191787 Cl\n0.054198 0.053318 0.308213 Cl\n0.053318 0.054198 0.808213 Cl\n0.945802 0.946682 0.691787 Cl\n0.381999 0.509883 0.687081 Cl\n0.490117 0.618001 0.812919 Cl\n0.618001 0.490117 0.312919 Cl\n0.509883 0.381999 0.187081 Cl\n0.167178 0.722056 0.923696 Cl\n0.277944 0.832822 0.576304 Cl\n0.832822 0.277944 0.076304 Cl\n0.722056 0.167178 0.423696 Cl\n0.863381 0.766588 0.536190 Cl\n0.233412 0.136619 0.963810 Cl\n0.136619 0.233412 0.463810 Cl\n0.766588 0.863381 0.036190 Cl\n0.128355 0.371239 0.673898 Cl\n0.628761 0.871645 0.826102 Cl\n0.871645 0.628761 0.326102 Cl\n0.371239 0.128355 0.173898 Cl\n0.745186 0.609414 0.576860 Cl\n0.390586 0.254814 0.923140 Cl\n0.254814 0.390586 0.423140 Cl\n0.609414 0.745186 0.076860 Cl\n",
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{
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"density": 4.129154607122373,
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"formula_full": "Mn2 Co2 O8",
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{
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"structure_string": "K6 Ir2\n1.0\n3.801233 -6.583929 0.000000\n3.801233 6.583929 0.000000\n0.000000 0.000000 5.541538\nK Ir\n6 2\ndirect\n0.186917 0.373835 0.250000 K\n0.626165 0.813083 0.250000 K\n0.186917 0.813083 0.250000 K\n0.813083 0.626165 0.750000 K\n0.373835 0.186917 0.750000 K\n0.813083 0.186917 0.750000 K\n0.333333 0.666667 0.750000 Ir\n0.666667 0.333333 0.250000 Ir\n",
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{
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"structure_string": "Ba2 Cd1 Re1 O6\n1.0\n0.000000 4.228561 4.228561\n4.228561 0.000000 4.228561\n4.228561 4.228561 0.000000\nBa Cd Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Re\n0.270492 0.270492 0.729508 O\n0.270492 0.729508 0.729508 O\n0.729508 0.270492 0.270492 O\n0.729508 0.729508 0.270492 O\n0.729508 0.270492 0.729508 O\n0.270492 0.729508 0.270492 O\n",
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],
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"formula_full": "Ba2 Cd1 Re1 O6",
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]
}