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{
"id": "mp-777785",
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"structure_string": "Li4 Fe4 F16\n1.0\n-5.107969 5.107969 3.002005\n5.107969 -5.107969 3.002005\n5.107969 5.107969 -3.002005\nLi Fe F\n4 4 16\ndirect\n0.562410 0.875000 0.187410 Li\n0.625000 0.437590 0.312590 Li\n0.125000 0.312410 0.687410 Li\n0.687590 0.375000 0.812590 Li\n0.089303 0.875000 0.714303 Fe\n0.625000 0.910697 0.785697 Fe\n0.125000 0.839303 0.214303 Fe\n0.160697 0.375000 0.285697 Fe\n0.056773 0.823530 0.448453 F\n0.771335 0.513002 0.605538 F\n0.342536 0.236998 0.758333 F\n0.874923 0.926470 0.733243 F\n0.073530 0.806773 0.948453 F\n0.176470 0.624923 0.233243 F\n0.834203 0.228665 0.741667 F\n0.415797 0.657464 0.894462 F\n0.486998 0.092536 0.258333 F\n0.763002 0.521335 0.105538 F\n0.858320 0.125077 0.051547 F\n0.391680 0.943227 0.766757 F\n0.193227 0.141680 0.266757 F\n0.478665 0.584203 0.241667 F\n0.907464 0.165797 0.394462 F\n0.375077 0.608320 0.551547 F\n",
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"spacegroup": 122
},
{
"id": "mp-1218906",
"created_at": "2022-09-04T14:41:49.413471Z",
"structure_string": "Sr10 Mg5 Mo3 W2 O30\n1.0\n-5.660258 0.000000 0.000000\n-0.040882 -5.681805 0.000000\n2.814955 2.780507 19.989788\nSr Mg Mo W O\n10 5 3 2 30\ndirect\n0.050760 0.550456 0.100361 Sr\n0.650735 0.150144 0.299630 Sr\n0.250861 0.750390 0.500481 Sr\n0.850974 0.350752 0.701303 Sr\n0.450811 0.950561 0.900559 Sr\n0.549189 0.049439 0.099441 Sr\n0.149026 0.649248 0.298697 Sr\n0.749139 0.249610 0.499519 Sr\n0.349265 0.849856 0.700370 Sr\n0.949240 0.449544 0.899639 Sr\n0.500000 0.500000 0.000000 Mg\n0.100024 0.100053 0.199966 Mg\n0.700016 0.700045 0.400006 Mg\n0.299984 0.299955 0.599994 Mg\n0.899976 0.899947 0.800034 Mg\n0.399916 0.400070 0.800011 Mo\n0.000000 0.000000 0.000000 Mo\n0.600084 0.599930 0.199989 Mo\n0.200064 0.199960 0.400013 W\n0.799936 0.800040 0.599987 W\n0.258711 0.225888 0.001132 O\n0.858661 0.825891 0.201006 O\n0.459199 0.425890 0.401009 O\n0.059254 0.026006 0.601279 O\n0.658711 0.626012 0.801279 O\n0.341289 0.373988 0.198721 O\n0.940746 0.973994 0.398721 O\n0.540801 0.574110 0.598991 O\n0.141339 0.174109 0.798994 O\n0.741289 0.774112 0.998868 O\n0.379258 0.861474 0.212506 O\n0.979327 0.462132 0.412745 O\n0.579504 0.062485 0.613074 O\n0.179463 0.661829 0.812834 O\n0.779424 0.261688 0.012717 O\n0.220576 0.738312 0.987283 O\n0.820537 0.338171 0.187166 O\n0.420496 0.937515 0.386926 O\n0.020673 0.537868 0.587255 O\n0.620742 0.138526 0.787494 O\n0.122596 0.188183 0.302946 O\n0.722700 0.788333 0.503380 O\n0.323182 0.388113 0.703712 O\n0.923071 0.988017 0.903432 O\n0.523060 0.587950 0.103262 O\n0.476940 0.412050 0.896738 O\n0.076929 0.011983 0.096568 O\n0.676818 0.611887 0.296288 O\n0.277300 0.211667 0.496620 O\n0.877404 0.811817 0.697054 O\n",
"nsites": 50,
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"elements": [
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"Mg",
"Mo",
"W",
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],
"chemical_system": "Mg-Mo-O-Sr-W",
"density": 5.509996937925112,
"density_atomic": 0.07777486469625541,
"volume": 642.8812212695154,
"volume_molar": 7.743042412891457,
"formula_full": "Sr10 Mg5 Mo3 W2 O30",
"formula_reduced": "Sr10Mg5Mo3(WO15)2",
"formula_anonymous": "A2B3C5D10E30",
"energy": -377.51487344,
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"updated_at": "2021-11-28T01:35:25.220000Z",
"spacegroup": 2
},
{
"id": "mp-1222656",
"created_at": "2022-09-04T14:41:49.414738Z",
"structure_string": "Li2 Ti1 O3\n1.0\n-1.473677 1.993648 4.536655\n1.473677 -1.993648 4.536655\n1.473677 1.993648 -4.536655\nLi Ti O\n2 1 3\ndirect\n0.670004 0.670004 0.000000 Li\n0.329996 0.329996 0.000000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 O\n0.147654 0.647654 0.500000 O\n0.852346 0.352346 0.500000 O\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.11253943192476351,
"volume": 53.314646230053896,
"volume_molar": 5.351138402783133,
"formula_full": "Li2 Ti1 O3",
"formula_reduced": "Li2TiO3",
"formula_anonymous": "AB2C3",
"energy": -44.30702831,
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"updated_at": "2021-11-28T01:35:29.112000Z",
"spacegroup": 71
},
{
"id": "mp-1227166",
"created_at": "2022-09-04T14:41:49.266974Z",
"structure_string": "Ca2 Nd2 Mn4 O12\n1.0\n5.454271 0.000000 0.000000\n0.000000 5.527028 0.000000\n0.000000 0.000000 7.695585\nCa Nd Mn O\n2 2 4 12\ndirect\n0.506596 0.292551 0.500000 Ca\n0.006596 0.707449 0.000000 Ca\n0.989813 0.794307 0.500000 Nd\n0.489813 0.205693 0.000000 Nd\n0.999674 0.252075 0.749825 Mn\n0.499674 0.747925 0.249825 Mn\n0.999674 0.252075 0.250175 Mn\n0.499674 0.747925 0.750175 Mn\n0.423166 0.731288 0.500000 O\n0.077130 0.230651 0.500000 O\n0.577130 0.769349 0.000000 O\n0.923166 0.268712 0.000000 O\n0.791044 0.541353 0.711309 O\n0.710930 0.039118 0.291819 O\n0.210930 0.960882 0.208181 O\n0.291044 0.458647 0.788691 O\n0.210930 0.960882 0.791819 O\n0.291044 0.458647 0.211309 O\n0.791044 0.541353 0.288691 O\n0.710930 0.039118 0.708181 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O",
"density": 5.5858334553703015,
"density_atomic": 0.08621046330692307,
"volume": 231.99040154553856,
"volume_molar": 6.985394265380774,
"formula_full": "Ca2 Nd2 Mn4 O12",
"formula_reduced": "CaNdMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -164.59632327000003,
"energy_per_atom": -8.2298161635,
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"spacegroup": 31
},
{
"id": "mp-26870",
"created_at": "2022-09-04T14:41:49.545461Z",
"structure_string": "Li2 Cr4 P6 O24\n1.0\n6.160933 5.954416 0.000000\n-6.160933 5.954416 0.000000\n0.000000 2.455858 5.757120\nLi Cr P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.939801 0.621586 0.137264 Cr\n0.621586 0.939801 0.637264 Cr\n0.378414 0.060199 0.362736 Cr\n0.060199 0.378414 0.862736 Cr\n0.276568 0.723432 0.750000 P\n0.354282 0.161610 0.855081 P\n0.645718 0.838390 0.144919 P\n0.723432 0.276568 0.250000 P\n0.161610 0.354282 0.355081 P\n0.838390 0.645718 0.644919 P\n0.962534 0.640039 0.413028 O\n0.807250 0.827770 0.613088 O\n0.547454 0.250661 0.229419 O\n0.939234 0.591538 0.827623 O\n0.060766 0.408462 0.172377 O\n0.037466 0.359961 0.586972 O\n0.192750 0.172230 0.386912 O\n0.147795 0.739323 0.969449 O\n0.260677 0.852205 0.530551 O\n0.172230 0.192750 0.886912 O\n0.317939 0.462825 0.283945 O\n0.359961 0.037466 0.086972 O\n0.250661 0.547454 0.729419 O\n0.739323 0.147795 0.469449 O\n0.537175 0.682061 0.216055 O\n0.452546 0.749339 0.770581 O\n0.408462 0.060766 0.672377 O\n0.462825 0.317939 0.783945 O\n0.591538 0.939234 0.327623 O\n0.749339 0.452546 0.270581 O\n0.640039 0.962534 0.913028 O\n0.682061 0.537175 0.716055 O\n0.827770 0.807250 0.113088 O\n0.852205 0.260677 0.030551 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Cr",
"P",
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],
"chemical_system": "Cr-Li-O-P",
"density": 3.112331357829542,
"density_atomic": 0.0852278561868413,
"volume": 422.397108300821,
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"formula_full": "Li2 Cr4 P6 O24",
"formula_reduced": "LiCr2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -279.7514331,
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"spacegroup": 15
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{
"id": "mp-759519",
"created_at": "2022-09-04T14:41:49.271909Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n0.000000 7.555412 7.632653\n4.860585 0.000000 7.632653\n4.860585 7.555412 0.000000\nLi V C O\n8 4 8 24\ndirect\n0.446056 0.878202 0.372638 Li\n0.371798 0.803944 0.946896 Li\n0.877362 0.946896 0.803944 Li\n0.890622 0.831158 0.406277 Li\n0.843723 0.378057 0.359378 Li\n0.303104 0.372638 0.878202 Li\n0.871943 0.406277 0.831158 Li\n0.418842 0.359378 0.378057 Li\n0.874444 0.657907 0.093297 V\n0.156703 0.875648 0.375556 V\n0.374352 0.093297 0.657907 V\n0.592093 0.375556 0.875648 V\n0.601683 0.652322 0.560987 C\n0.154691 0.677011 0.105799 C\n0.597678 0.648317 0.064992 C\n0.185008 0.560987 0.652322 C\n0.062499 0.105799 0.677011 C\n0.572989 0.095309 0.187501 C\n0.144201 0.187501 0.095309 C\n0.689013 0.064992 0.648317 C\n0.299707 0.551162 0.967697 O\n0.665019 0.661746 0.383465 O\n0.763041 0.580028 0.020342 O\n0.475368 0.799435 0.676018 O\n0.990157 0.714670 0.181585 O\n0.588254 0.584981 0.960230 O\n0.229658 0.613411 0.486959 O\n0.049178 0.676018 0.799435 O\n0.450565 0.774632 0.200822 O\n0.181434 0.967697 0.551162 O\n0.168210 0.772691 0.172980 O\n0.698838 0.950293 0.068566 O\n0.886119 0.172980 0.772691 O\n0.477309 0.081790 0.363881 O\n0.866535 0.960230 0.584981 O\n0.282303 0.068566 0.950293 O\n0.068415 0.136412 0.259843 O\n0.535330 0.259843 0.136412 O\n0.636589 0.020342 0.580028 O\n0.077020 0.363881 0.081790 O\n0.573982 0.200822 0.774632 O\n0.113588 0.181585 0.714670 O\n0.669972 0.486959 0.613411 O\n0.289770 0.383465 0.661746 O\n",
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"volume": 560.5988573918496,
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"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -337.13962924000003,
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"spacegroup": 43
},
{
"id": "mp-660213",
"created_at": "2022-09-04T14:41:49.696243Z",
"structure_string": "Cs4 Mn2 Te4\n1.0\n7.288990 0.000000 0.000000\n-0.010568 8.036194 0.000000\n-3.614710 -4.020798 7.727537\nCs Mn Te\n4 2 4\ndirect\n0.144704 0.184831 0.289086 Cs\n0.353815 0.476127 0.704815 Cs\n0.641281 0.527830 0.288162 Cs\n0.856639 0.814755 0.712070 Cs\n0.748365 0.004049 0.997438 Mn\n0.250664 0.001209 0.997590 Mn\n0.903939 0.280312 0.801090 Te\n0.402274 0.921857 0.799781 Te\n0.596915 0.082102 0.195270 Te\n0.094685 0.724586 0.193627 Te\n",
"nsites": 10,
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"elements": [
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"Mn",
"Te"
],
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"density": 4.2257541154216245,
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"volume": 452.6461804104187,
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"formula_full": "Cs4 Mn2 Te4",
"formula_reduced": "Cs2MnTe2",
"formula_anonymous": "AB2C2",
"energy": -32.93936474,
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"spacegroup": 8
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{
"id": "mp-1214380",
"created_at": "2022-09-04T14:41:49.310462Z",
"structure_string": "Ba2 Li2 Gd4 Mo8 O32\n1.0\n6.418337 2.659904 0.000000\n-6.418337 2.659904 0.000000\n0.000000 0.450469 19.473656\nBa Li Gd Mo O\n2 2 4 8 32\ndirect\n0.528497 0.471503 0.750000 Ba\n0.471503 0.528497 0.250000 Ba\n0.818215 0.181785 0.750000 Li\n0.181785 0.818215 0.250000 Li\n0.644261 0.355565 0.532204 Gd\n0.355739 0.644435 0.467796 Gd\n0.644435 0.355739 0.967796 Gd\n0.355565 0.644261 0.032204 Gd\n0.237951 0.759605 0.650017 Mo\n0.762049 0.240395 0.349983 Mo\n0.240395 0.762049 0.849983 Mo\n0.759605 0.237951 0.150017 Mo\n0.929761 0.050838 0.593032 Mo\n0.070239 0.949162 0.406968 Mo\n0.949162 0.070239 0.906968 Mo\n0.050838 0.929761 0.093032 Mo\n0.429242 0.029976 0.786618 O\n0.570758 0.970024 0.213382 O\n0.970024 0.570758 0.713382 O\n0.029976 0.429242 0.286618 O\n0.785590 0.955532 0.825467 O\n0.214410 0.044468 0.174533 O\n0.044468 0.214410 0.674533 O\n0.955532 0.785590 0.325467 O\n0.720559 0.757003 0.964101 O\n0.279441 0.242997 0.035899 O\n0.242997 0.279441 0.535899 O\n0.757003 0.720559 0.464101 O\n0.497673 0.788333 0.679950 O\n0.502327 0.211667 0.320050 O\n0.211667 0.502327 0.820050 O\n0.788333 0.497673 0.179950 O\n0.399712 0.106915 0.636372 O\n0.600288 0.893085 0.363628 O\n0.893085 0.600288 0.863628 O\n0.106915 0.399712 0.136372 O\n0.714832 0.803617 0.105364 O\n0.285168 0.196383 0.894636 O\n0.196383 0.285168 0.394636 O\n0.803617 0.714832 0.605364 O\n0.669943 0.011265 0.545018 O\n0.330057 0.988735 0.454982 O\n0.988735 0.330057 0.954982 O\n0.011265 0.669943 0.045018 O\n0.424225 0.903686 0.931645 O\n0.575775 0.096314 0.068355 O\n0.096314 0.575775 0.568355 O\n0.903686 0.424225 0.431645 O\n",
"nsites": 48,
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"elements": [
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],
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"volume": 664.9147521465117,
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"formula_full": "Ba2 Li2 Gd4 Mo8 O32",
"formula_reduced": "BaLiGd2(MoO4)4",
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"energy": -434.0537388700001,
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"updated_at": "2021-11-28T01:35:26.238000Z",
"spacegroup": 15
},
{
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{
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