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{
"id": "mp-1191219",
"created_at": "2022-09-04T14:41:54.008726Z",
"structure_string": "Gd6 Rh18\n1.0\n2.636985 -4.567392 0.000000\n2.636985 4.567392 0.000000\n0.000000 0.000000 17.619480\nGd Rh\n6 18\ndirect\n0.333333 0.666667 0.958067 Gd\n0.666667 0.333333 0.041933 Gd\n0.666667 0.333333 0.458067 Gd\n0.333333 0.666667 0.541933 Gd\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n0.167009 0.832991 0.373437 Rh\n0.167009 0.334018 0.373437 Rh\n0.665982 0.832991 0.373437 Rh\n0.832991 0.167009 0.626563 Rh\n0.832991 0.665982 0.626563 Rh\n0.334018 0.167009 0.626563 Rh\n0.832991 0.167009 0.873437 Rh\n0.832991 0.665982 0.873437 Rh\n0.334018 0.167009 0.873437 Rh\n0.167009 0.832991 0.126563 Rh\n0.167009 0.334018 0.126563 Rh\n0.665982 0.832991 0.126563 Rh\n0.333333 0.666667 0.250000 Rh\n0.666667 0.333333 0.750000 Rh\n0.000000 0.000000 0.250000 Rh\n0.000000 0.000000 0.750000 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-705011",
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"structure_string": "Li4 Fe4 P8 O28\n1.0\n6.698898 4.095809 0.000000\n-6.698898 4.095809 0.000000\n0.000000 0.465372 10.638234\nLi Fe P O\n4 4 8 28\ndirect\n0.715714 0.280898 0.000175 Li\n0.719102 0.284286 0.499825 Li\n0.284286 0.719102 0.999825 Li\n0.280898 0.715714 0.500175 Li\n0.688044 0.688600 0.891226 Fe\n0.311956 0.311400 0.108774 Fe\n0.688600 0.688044 0.391226 Fe\n0.311400 0.311956 0.608774 Fe\n0.296930 0.089116 0.865623 P\n0.099195 0.319558 0.864488 P\n0.910884 0.703070 0.634377 P\n0.703070 0.910884 0.134377 P\n0.680442 0.900805 0.635512 P\n0.900805 0.680442 0.135512 P\n0.319558 0.099195 0.364488 P\n0.089116 0.296930 0.365623 P\n0.096693 0.108622 0.879351 O\n0.099753 0.707843 0.122915 O\n0.900247 0.292157 0.877085 O\n0.707843 0.099753 0.622915 O\n0.108622 0.096693 0.379351 O\n0.200474 0.403172 0.734767 O\n0.812545 0.614165 0.763971 O\n0.403172 0.200474 0.234767 O\n0.903307 0.891378 0.120649 O\n0.563570 0.764800 0.528700 O\n0.385835 0.187455 0.736029 O\n0.799526 0.596828 0.265233 O\n0.420771 0.215722 0.973465 O\n0.596828 0.799526 0.765233 O\n0.614165 0.812545 0.263971 O\n0.215722 0.420771 0.473465 O\n0.784278 0.579229 0.526535 O\n0.764800 0.563570 0.028700 O\n0.436430 0.235200 0.471300 O\n0.579229 0.784278 0.026535 O\n0.250179 0.884345 0.879769 O\n0.115655 0.749821 0.620231 O\n0.292157 0.900247 0.377085 O\n0.187455 0.385835 0.236029 O\n0.235200 0.436430 0.971300 O\n0.884345 0.250179 0.379769 O\n0.891378 0.903307 0.620649 O\n0.749821 0.115655 0.120231 O\n",
"nsites": 44,
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"elements": [
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"Fe",
"P",
"O"
],
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"density": 2.693509744752391,
"density_atomic": 0.07537200718585121,
"volume": 583.7711060487673,
"volume_molar": 7.989890391469464,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -326.73402361,
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"spacegroup": 15
},
{
"id": "mp-973613",
"created_at": "2022-09-04T14:41:55.670319Z",
"structure_string": "Li1 Ce1 O3\n1.0\n3.683360 0.000000 0.000000\n0.000000 3.683360 0.000000\n0.000000 0.000000 3.683360\nLi Ce O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
"Li",
"Ce",
"O"
],
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"density": 6.481479140444835,
"density_atomic": 0.10005470177224539,
"volume": 49.97266406711705,
"volume_molar": 6.018848343287459,
"formula_full": "Li1 Ce1 O3",
"formula_reduced": "LiCeO3",
"formula_anonymous": "ABC3",
"energy": -35.41605705,
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"updated_at": "2021-11-28T01:35:30.492000Z",
"spacegroup": 221
},
{
"id": "mp-20646",
"created_at": "2022-09-04T14:41:54.815491Z",
"structure_string": "Sm1 Mn2 Ge2\n1.0\n-2.000514 2.000514 5.501346\n2.000514 -2.000514 5.501346\n2.000514 2.000514 -5.501346\nSm Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.621808 0.621808 0.000000 Ge\n0.378192 0.378192 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"Ge"
],
"chemical_system": "Ge-Mn-Sm",
"density": 7.646189314991602,
"density_atomic": 0.05677509411328176,
"volume": 88.06678488323841,
"volume_molar": 10.607011496950038,
"formula_full": "Sm1 Mn2 Ge2",
"formula_reduced": "Sm(MnGe)2",
"formula_anonymous": "AB2C2",
"energy": -34.68292339,
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"spacegroup": 139
},
{
"id": "mp-654080",
"created_at": "2022-09-04T14:41:55.705138Z",
"structure_string": "La10 Mo64 O108\n1.0\n9.439925 0.000133 -0.000080\n0.000163 11.017357 -2.083280\n-0.000163 0.029729 24.903459\nLa Mo O\n10 64 108\ndirect\n0.481790 0.462561 0.301979 La\n0.018189 0.962433 0.801912 La\n0.489823 0.145399 0.591626 La\n0.010185 0.645341 0.091677 La\n0.499976 0.000022 0.000013 La\n0.518247 0.537396 0.697969 La\n0.510215 0.854671 0.408395 La\n0.989836 0.354624 0.908312 La\n-0.000225 0.499623 0.499897 La\n0.981838 0.037571 0.198110 La\n0.633043 0.035044 0.700717 Mo\n0.861509 0.853361 0.022315 Mo\n0.370881 0.017155 0.858094 Mo\n0.365608 0.728070 0.825356 Mo\n0.139072 0.684602 0.257983 Mo\n0.625580 0.458133 0.855667 Mo\n0.647761 0.417038 0.077547 Mo\n0.644297 0.697238 0.113958 Mo\n0.134376 0.228102 0.325380 Mo\n0.135437 0.213882 0.544436 Mo\n0.635424 0.286101 0.955566 Mo\n0.147738 0.082975 0.422471 Mo\n0.144331 0.802765 0.386069 Mo\n0.349883 0.360771 0.447800 Mo\n0.639072 0.815415 0.242058 Mo\n0.355999 0.486511 0.575060 Mo\n0.854761 0.369443 0.299830 Mo\n0.650160 0.639233 0.552189 Mo\n0.129279 0.279063 0.104619 Mo\n0.629287 0.220967 0.395416 Mo\n0.865595 0.771892 0.674593 Mo\n0.849853 0.139226 0.052214 Mo\n0.870698 0.720930 0.895389 Mo\n0.134978 0.394447 0.231596 Mo\n0.860952 0.315384 0.742016 Mo\n0.634977 0.105551 0.268437 Mo\n0.855689 0.197227 0.613921 Mo\n0.629139 0.982845 0.141919 Mo\n0.856030 0.013487 0.924920 Mo\n0.125586 0.041846 0.644302 Mo\n0.851640 0.659792 0.327751 Mo\n0.147669 0.921783 0.514574 Mo\n0.638453 0.353409 0.522331 Mo\n0.351597 0.840225 0.172283 Mo\n0.852229 0.917072 0.577517 Mo\n0.355704 0.302770 0.886057 Mo\n0.361490 0.646585 0.477671 Mo\n0.374442 0.541885 0.144350 Mo\n0.148404 0.340194 0.672239 Mo\n0.129137 0.517158 0.358119 Mo\n0.645234 0.869418 0.799778 Mo\n0.874454 0.958095 0.355672 Mo\n0.866968 0.535067 0.200768 Mo\n0.145251 0.630569 0.700172 Mo\n0.643971 0.513506 0.424930 Mo\n0.634386 0.271914 0.174657 Mo\n0.864992 0.605557 0.768407 Mo\n0.365038 0.894428 0.731553 Mo\n0.138482 0.146643 0.977699 Mo\n0.366967 0.964942 0.299276 Mo\n0.360937 0.184594 0.757951 Mo\n0.150165 0.860768 0.947798 Mo\n0.352240 0.582969 0.922467 Mo\n0.354778 0.130574 0.200219 Mo\n0.143964 0.986519 0.075093 Mo\n0.852262 0.078276 0.485395 Mo\n0.352276 0.421751 0.014599 Mo\n0.870908 0.482850 0.641884 Mo\n0.364577 0.713902 0.044451 Mo\n0.370698 0.779054 0.604564 Mo\n0.648422 0.159787 0.827728 Mo\n0.864549 0.786104 0.455564 Mo\n0.133018 0.464957 0.799240 Mo\n0.647722 0.578249 0.985417 Mo\n0.005502 0.408589 0.164231 O\n0.479297 0.580983 0.849762 O\n0.273957 0.805401 0.456858 O\n0.217417 0.371812 0.520098 O\n0.499510 0.166594 0.688511 O\n0.490246 0.744607 0.755558 O\n0.284111 0.946455 0.375681 O\n0.710420 0.989337 0.063165 O\n0.979312 0.918997 0.650191 O\n0.499285 0.349302 0.591176 O\n0.222197 0.988382 0.156722 O\n0.502296 0.135615 0.136407 O\n0.782666 0.628119 0.479883 O\n0.744844 0.837968 0.167172 O\n0.722227 0.511664 0.343326 O\n0.500505 0.833387 0.311492 O\n0.773499 0.961128 0.280617 O\n0.003581 0.260242 0.032069 O\n0.746733 0.064877 0.409532 O\n0.789563 0.489342 0.563146 O\n0.505497 0.091448 0.335822 O\n0.255163 0.162041 0.832849 O\n0.990227 0.755373 0.744382 O\n0.503584 0.239723 0.467967 O\n-0.001425 0.805867 0.317834 O\n0.494467 0.908556 0.664161 O\n0.215881 0.446415 0.875603 O\n0.994454 0.591439 0.835768 O\n0.509770 0.255382 0.244450 O\n0.251221 0.379937 0.305718 O\n0.250589 0.135813 0.050907 O\n-0.000337 0.121478 0.117397 O\n0.496426 0.760228 0.532013 O\n-0.002260 0.635587 0.636351 O\n-0.000709 0.150763 0.908879 O\n0.757935 0.731176 0.822608 O\n0.277765 0.488365 0.656679 O\n0.009753 0.244638 0.255602 O\n0.777814 0.011623 0.843284 O\n0.746246 0.657783 0.253263 O\n0.500743 0.650781 0.408880 O\n0.749428 0.864181 0.949110 O\n0.759114 0.772909 0.606161 O\n0.773940 0.694605 0.043162 O\n0.289579 0.010658 0.936845 O\n0.509646 0.294037 0.025654 O\n0.246767 0.435128 0.090486 O\n0.993459 0.661443 0.398184 O\n0.784100 0.553572 0.124396 O\n0.020706 0.080979 0.349778 O\n0.742076 0.231191 0.322657 O\n0.242069 0.268822 0.177400 O\n0.259795 0.076158 0.497321 O\n0.500328 0.621506 0.617343 O\n0.726521 0.461104 0.780562 O\n-0.009625 0.794140 0.525624 O\n0.755142 0.337974 0.667113 O\n0.244188 0.190001 0.620867 O\n0.259133 0.727105 0.893784 O\n0.715874 0.053622 0.624351 O\n0.996411 0.739766 0.967946 O\n0.493433 0.838585 0.101860 O\n-0.000492 0.333384 0.811427 O\n0.755834 0.809996 0.379100 O\n0.246251 0.842230 0.246812 O\n0.498546 0.694140 0.182216 O\n0.253212 0.935073 0.590423 O\n0.240157 0.099163 0.271244 O\n0.259814 0.599162 0.771190 O\n0.253715 0.342204 0.746743 O\n0.257942 0.768822 0.677327 O\n0.226065 0.305402 0.956852 O\n0.490357 0.705938 0.974370 O\n0.497736 0.864393 0.863591 O\n0.740088 0.923823 0.502649 O\n0.753224 0.564888 0.909532 O\n0.006542 0.338574 0.601795 O\n0.240180 0.576168 0.997339 O\n0.282592 0.871897 0.020116 O\n0.740180 0.400860 0.228816 O\n0.273490 0.538891 0.219440 O\n0.000344 0.878522 0.882622 O\n0.506576 0.161422 0.898160 O\n0.240866 0.227044 0.393816 O\n0.210400 0.510642 0.436868 O\n0.001454 0.194113 0.682143 O\n0.009631 0.206078 0.474345 O\n0.520728 0.419015 0.150262 O\n0.002282 0.364415 0.363671 O\n0.501463 0.305877 0.817806 O\n0.751245 0.120068 0.194337 O\n0.226511 0.038861 0.719381 O\n0.717401 0.128116 0.979903 O\n0.499708 0.378558 0.382628 O\n0.244884 0.662040 0.332880 O\n0.248776 0.879934 0.805666 O\n0.726026 0.194564 0.543133 O\n0.249468 0.635860 0.550880 O\n0.750652 0.364202 0.449128 O\n0.748764 0.620054 0.694268 O\n0.255833 0.690034 0.120930 O\n0.759804 0.423837 0.002682 O\n0.000709 0.849220 0.091124 O\n0.744171 0.309961 0.879093 O\n0.000491 0.666645 0.188591 O\n0.759842 0.900814 0.728753 O\n0.753713 0.157771 0.753195 O\n0.740879 0.272909 0.106229 O\n",
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"elements": [
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],
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"volume": 2590.6196886190146,
"volume_molar": 8.572020011258832,
"formula_full": "La10 Mo64 O108",
"formula_reduced": "La5(Mo16O27)2",
"formula_anonymous": "A5B32C54",
"energy": -1615.06741684,
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"updated_at": "2021-11-28T01:35:33.227000Z",
"spacegroup": 14
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{
"id": "mp-1210977",
"created_at": "2022-09-04T14:41:54.736402Z",
"structure_string": "Li2 Mn4 Te2 O12\n1.0\n5.139683 0.000000 0.000000\n-0.120264 5.182181 0.000000\n-0.333641 -0.007583 8.706951\nLi Mn Te O\n2 4 2 12\ndirect\n0.509750 0.501331 0.905765 Li\n0.567342 0.893359 0.189227 Li\n0.510278 0.991970 0.687234 Mn\n0.016766 0.012895 0.394199 Mn\n0.010725 0.469470 0.761830 Mn\n0.019251 0.503520 0.180764 Mn\n0.515171 0.503344 0.490419 Te\n0.012254 0.994810 0.993516 Te\n0.205916 0.829810 0.170471 O\n0.269997 0.353020 0.337972 O\n0.698415 0.674038 0.674216 O\n0.299332 0.806829 0.521320 O\n0.212765 0.309420 0.985542 O\n0.763881 0.151423 0.845927 O\n0.784910 0.692277 0.024898 O\n0.317898 0.311988 0.651225 O\n0.834960 0.169478 0.165765 O\n0.215965 0.817479 0.847795 O\n0.738247 0.680308 0.348531 O\n0.745777 0.220829 0.517884 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li2 Mn4 Te2 O12",
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},
{
"id": "mp-1018669",
"created_at": "2022-09-04T14:41:56.528320Z",
"structure_string": "Ce2 Tl2 Zn2\n1.0\n2.414289 -4.181672 0.000000\n2.414289 4.181672 0.000000\n0.000000 0.000000 7.468275\nCe Tl Zn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.750000 Tl\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n",
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"formula_full": "Ce2 Tl2 Zn2",
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