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{
"id": "mp-1520412",
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"structure_string": "K1 Ce1 Nb1 Sn1 O6\n1.0\n-0.000000 -4.250584 -4.250584\n4.250584 0.000000 -4.250584\n4.250584 -4.250584 0.000000\nK Ce Nb Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Sn\n0.737033 0.262967 0.262967 O\n0.262967 0.737033 0.737033 O\n0.737033 0.262967 0.737033 O\n0.262967 0.737033 0.262967 O\n0.737033 0.737033 0.262967 O\n0.262967 0.262967 0.737033 O\n",
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{
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"structure_string": "Ti4 Al2 O8\n1.0\n-2.832475 3.040785 4.066116\n2.832475 -3.040785 4.066116\n2.832475 3.040785 -4.066116\nTi Al O\n4 2 8\ndirect\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.734382 0.247930 0.013548 O\n0.284032 0.752726 0.531306 O\n0.734382 0.720834 0.486452 O\n0.278580 0.247274 0.031306 O\n0.265618 0.279166 0.513548 O\n0.715968 0.247274 0.468694 O\n0.721420 0.752726 0.968694 O\n0.265618 0.752070 0.986452 O\n",
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"formula_full": "Ti4 Al2 O8",
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"spacegroup": 74
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{
"id": "mp-1995",
"created_at": "2022-09-04T14:48:11.893697Z",
"structure_string": "Pr1 C2\n1.0\n-1.940213 1.940213 3.262112\n1.940213 -1.940213 3.262112\n1.940213 1.940213 -3.262112\nPr C\n1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.400577 0.400577 0.000000 C\n0.599423 0.599423 0.000000 C\n",
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"updated_at": "2021-11-28T01:38:41.127000Z",
"spacegroup": 139
},
{
"id": "mp-1190188",
"created_at": "2022-09-04T14:47:34.300852Z",
"structure_string": "Ba4 Ge10 Ir8\n1.0\n3.440034 -5.726789 0.000000\n3.440034 5.726789 0.000000\n0.000000 0.000000 11.738843\nBa Ge Ir\n4 10 8\ndirect\n0.202048 0.797952 0.500000 Ba\n0.202048 0.797952 0.000000 Ba\n0.797952 0.202048 0.500000 Ba\n0.797952 0.202048 0.000000 Ba\n0.506873 0.889558 0.250000 Ge\n0.110442 0.493127 0.750000 Ge\n0.493127 0.110442 0.750000 Ge\n0.889558 0.506873 0.250000 Ge\n0.340895 0.340895 0.428577 Ge\n0.659105 0.659105 0.571423 Ge\n0.340895 0.340895 0.071423 Ge\n0.659105 0.659105 0.928577 Ge\n0.021899 0.021899 0.250000 Ge\n0.978101 0.978100 0.750000 Ge\n0.474750 0.231483 0.250000 Ir\n0.768517 0.525250 0.750000 Ir\n0.525250 0.768517 0.750000 Ir\n0.231483 0.474750 0.250000 Ir\n0.694315 0.694315 0.365039 Ir\n0.305685 0.305685 0.634961 Ir\n0.694315 0.694315 0.134961 Ir\n0.305685 0.305685 0.865039 Ir\n",
"nsites": 22,
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"elements": [
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],
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"density": 10.100855672403556,
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"formula_full": "Ba4 Ge10 Ir8",
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"spacegroup": 63
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{
"id": "mp-22517",
"created_at": "2022-09-04T14:47:34.345649Z",
"structure_string": "Eu2 Y2 Si8 N14\n1.0\n3.023230 -5.236388 0.000000\n3.023230 5.236388 0.000000\n0.000000 0.000000 9.883891\nEu Y Si N\n2 2 8 14\ndirect\n0.333333 0.666667 0.087139 Eu\n0.666667 0.333333 0.587139 Eu\n0.333333 0.666667 0.452426 Y\n0.666667 0.333333 0.952426 Y\n0.173622 0.347244 0.761229 Si\n0.826378 0.173622 0.261229 Si\n0.347244 0.173622 0.261229 Si\n0.652756 0.826378 0.761229 Si\n0.173622 0.826378 0.761229 Si\n0.826378 0.652756 0.261229 Si\n0.000000 0.000000 0.028174 Si\n0.000000 0.000000 0.528174 Si\n0.000000 0.000000 0.837745 N\n0.000000 0.000000 0.337745 N\n0.847049 0.694097 0.088568 N\n0.152951 0.847049 0.588568 N\n0.694097 0.847049 0.588568 N\n0.305903 0.152951 0.088568 N\n0.847049 0.152951 0.088568 N\n0.152951 0.305903 0.588568 N\n0.489048 0.510952 0.812274 N\n0.978097 0.489048 0.312274 N\n0.510952 0.021903 0.312274 N\n0.489048 0.978097 0.812274 N\n0.510952 0.489048 0.312274 N\n0.021903 0.510952 0.812274 N\n",
"nsites": 26,
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"elements": [
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"N"
],
"chemical_system": "Eu-N-Si-Y",
"density": 4.78898833004536,
"density_atomic": 0.08308304355526859,
"volume": 312.9399079212144,
"volume_molar": 7.2483391343192,
"formula_full": "Eu2 Y2 Si8 N14",
"formula_reduced": "EuYSi4N7",
"formula_anonymous": "ABC4D7",
"energy": -230.84568057,
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"spacegroup": 186
},
{
"id": "mp-1246072",
"created_at": "2022-09-04T14:47:34.352356Z",
"structure_string": "Y4 Mn6 N8\n1.0\n6.105241 0.257634 0.642731\n-4.387443 5.606624 0.000000\n0.687806 0.538240 6.469687\nY Mn N\n4 6 8\ndirect\n0.583636 0.188515 0.746112 Y\n0.416364 0.604880 0.753888 Y\n0.416364 0.811485 0.253888 Y\n0.583636 0.395120 0.246112 Y\n0.055297 0.897438 0.081171 Mn\n0.944703 0.842140 0.418828 Mn\n0.944703 0.102562 0.918829 Mn\n0.055297 0.157860 0.581171 Mn\n0.000000 0.757552 0.750000 Mn\n0.000000 0.242448 0.250000 Mn\n0.256991 0.030468 0.526260 N\n0.743009 0.773477 0.973740 N\n0.743009 0.969532 0.473740 N\n0.256991 0.226523 0.026260 N\n0.764602 0.207805 0.071773 N\n0.235398 0.443203 0.428227 N\n0.235398 0.792195 0.928227 N\n0.764602 0.556797 0.571773 N\n",
"nsites": 18,
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"elements": [
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"density": 5.890201211761691,
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"volume": 224.77272019118016,
"volume_molar": 7.52007199999656,
"formula_full": "Y4 Mn6 N8",
"formula_reduced": "Y2Mn3N4",
"formula_anonymous": "A2B3C4",
"energy": -164.35268561,
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{
"id": "mp-690868",
"created_at": "2022-09-04T14:47:34.358092Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n7.579820 0.000000 0.000000\n0.000000 8.524243 0.000000\n0.000000 8.348112 14.921941\nLi Mn P O\n12 12 12 48\ndirect\n0.331138 0.343279 0.592514 Li\n0.818614 0.320556 0.758994 Li\n0.172910 0.984881 0.420060 Li\n0.827090 0.015119 0.579940 Li\n0.672910 0.015119 0.079940 Li\n0.181386 0.679444 0.241006 Li\n0.668862 0.656721 0.407486 Li\n0.168862 0.343279 0.092514 Li\n0.831138 0.656721 0.907486 Li\n0.327090 0.984881 0.920060 Li\n0.681386 0.320556 0.258994 Li\n0.318614 0.679444 0.741006 Li\n0.457006 0.000574 0.255950 Mn\n0.957006 0.999426 0.244050 Mn\n0.968195 0.305732 0.926863 Mn\n0.468195 0.694268 0.573137 Mn\n0.042994 0.000574 0.755950 Mn\n0.531805 0.305732 0.426863 Mn\n0.031805 0.694268 0.073137 Mn\n0.464612 0.650774 0.087339 Mn\n0.964612 0.349226 0.412661 Mn\n0.035388 0.650774 0.587339 Mn\n0.542994 0.999426 0.744050 Mn\n0.535388 0.349226 0.912661 Mn\n0.270453 0.031828 0.077261 P\n0.764095 0.353830 0.089266 P\n0.230775 0.312314 0.769179 P\n0.729547 0.968172 0.922739 P\n0.769225 0.687686 0.230821 P\n0.770453 0.968172 0.422739 P\n0.735905 0.353830 0.589266 P\n0.235905 0.646170 0.910734 P\n0.269225 0.312314 0.269179 P\n0.730775 0.687686 0.730821 P\n0.229547 0.031828 0.577261 P\n0.264095 0.646170 0.410734 P\n0.777532 0.144824 0.139126 O\n0.235575 0.516687 0.699377 O\n0.890145 0.407776 0.630569 O\n0.118657 0.171143 0.047419 O\n0.735575 0.483313 0.800623 O\n0.263872 0.582774 0.012561 O\n0.751780 0.797532 0.781918 O\n0.109855 0.592224 0.369431 O\n0.764425 0.483313 0.300623 O\n0.251780 0.202468 0.718082 O\n0.719400 0.074531 0.818202 O\n0.062887 0.565820 0.896868 O\n0.237691 0.893557 0.043408 O\n0.248220 0.202468 0.218082 O\n0.445977 0.132840 0.040151 O\n0.123663 0.253821 0.340968 O\n0.762309 0.106443 0.956592 O\n0.609855 0.407776 0.130569 O\n0.876337 0.746179 0.659032 O\n0.390145 0.592224 0.869431 O\n0.881343 0.828857 0.952581 O\n0.280600 0.925469 0.181798 O\n0.437113 0.565820 0.396868 O\n0.737691 0.106443 0.456592 O\n0.623663 0.746179 0.159032 O\n0.945977 0.867160 0.459849 O\n0.562887 0.434180 0.603132 O\n0.222468 0.855176 0.860874 O\n0.722468 0.144824 0.639126 O\n0.264425 0.516687 0.199377 O\n0.618657 0.828857 0.452581 O\n0.262309 0.893557 0.543408 O\n0.277532 0.855176 0.360874 O\n0.549857 0.741044 0.681187 O\n0.950143 0.741044 0.181187 O\n0.236128 0.582774 0.512561 O\n0.554023 0.867160 0.959849 O\n0.937113 0.434180 0.103132 O\n0.780600 0.074531 0.318202 O\n0.049857 0.258956 0.818813 O\n0.381343 0.171143 0.547419 O\n0.219400 0.925469 0.681798 O\n0.450143 0.258956 0.318813 O\n0.736128 0.417226 0.987439 O\n0.748220 0.797532 0.281918 O\n0.376337 0.253821 0.840968 O\n0.054023 0.132840 0.540151 O\n0.763872 0.417226 0.487439 O\n",
"nsites": 84,
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"elements": [
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"volume": 964.1398477715247,
"volume_molar": 6.912126042387016,
"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -652.91552996,
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{
"id": "mp-704220",
"created_at": "2022-09-04T14:47:34.360546Z",
"structure_string": "Fe6 P6 O24\n1.0\n5.123420 -7.070552 0.000000\n5.123420 7.070552 0.000000\n-4.634261 0.000000 7.400390\nFe P O\n6 6 24\ndirect\n0.470427 0.238109 0.056326 Fe\n0.238109 0.056326 0.470427 Fe\n0.952389 0.546990 0.762155 Fe\n0.546990 0.762155 0.952389 Fe\n0.056326 0.470427 0.238109 Fe\n0.762155 0.952389 0.546990 Fe\n0.714886 0.124316 0.908631 P\n0.431155 0.611880 0.203579 P\n0.124316 0.908631 0.714886 P\n0.203579 0.431155 0.611880 P\n0.611880 0.203579 0.431155 P\n0.908631 0.714886 0.124316 P\n0.716840 0.088814 0.422508 O\n0.004271 0.005227 0.678746 O\n0.007373 0.917086 0.264179 O\n0.422508 0.716840 0.088814 O\n0.416542 0.085851 0.389440 O\n0.678746 0.004271 0.005227 O\n0.367159 0.622212 0.708816 O\n0.665972 0.003019 0.711658 O\n0.917086 0.264179 0.007373 O\n0.911775 0.595541 0.224108 O\n0.389440 0.416542 0.085851 O\n0.708816 0.367159 0.622212 O\n0.005227 0.678746 0.004271 O\n0.275019 0.289756 0.609532 O\n0.622212 0.708816 0.367159 O\n0.711658 0.665972 0.003019 O\n0.088814 0.422508 0.716840 O\n0.595541 0.224108 0.911775 O\n0.224108 0.911775 0.595541 O\n0.264179 0.007373 0.917086 O\n0.085851 0.389440 0.416542 O\n0.003019 0.711658 0.665972 O\n0.289756 0.609532 0.275019 O\n0.609532 0.275019 0.289756 O\n",
"nsites": 36,
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"formula_full": "Fe6 P6 O24",
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{
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"formula_full": "K12 Sc4 Mo12 O48",
"formula_reduced": "K3Sc(MoO4)3",
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"updated_at": "2021-11-28T01:38:12.328000Z",
"spacegroup": 57
},
{
"id": "mp-1187161",
"created_at": "2022-09-04T14:47:37.856450Z",
"structure_string": "Sr6 Pm2\n1.0\n4.089797 -7.083736 0.000000\n4.089797 7.083736 0.000000\n0.000000 0.000000 6.563958\nSr Pm\n6 2\ndirect\n0.171593 0.343186 0.250000 Sr\n0.656814 0.828407 0.250000 Sr\n0.171593 0.828407 0.250000 Sr\n0.828407 0.656814 0.750000 Sr\n0.343186 0.171593 0.750000 Sr\n0.828407 0.171593 0.750000 Sr\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n",
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"volume": 380.3294089800715,
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"formula_full": "Sr6 Pm2",
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{
"id": "mp-766690",
"created_at": "2022-09-04T14:47:34.352394Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n6.585250 0.000000 0.000000\n0.078933 8.571919 0.000000\n0.013281 0.799144 9.955860\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.254053 0.905684 0.614559 Li\n0.255889 0.905585 0.122822 Li\n0.486236 0.724462 0.889609 Li\n0.020139 0.726557 0.366086 Li\n0.478483 0.725988 0.366341 Li\n0.740213 0.656246 0.121106 Li\n0.530249 0.275122 0.618934 Li\n0.969856 0.275156 0.619194 Li\n0.536503 0.277543 0.126732 Li\n0.963872 0.276695 0.126723 Li\n0.747393 0.097970 0.886027 Li\n0.749020 0.091599 0.376314 Li\n0.996708 0.738455 0.882859 Mn\n0.747512 0.655786 0.604397 Mn\n0.250782 0.340410 0.893395 Mn\n0.249973 0.341359 0.385407 Mn\n0.249291 0.590850 0.639167 P\n0.252590 0.590747 0.138667 P\n0.749999 0.409148 0.859748 P\n0.749819 0.411216 0.358479 P\n0.754510 0.966335 0.649470 C\n0.753606 0.961409 0.146445 C\n0.250452 0.035135 0.851195 C\n0.249759 0.032827 0.351625 C\n0.748294 0.931302 0.527475 O\n0.247890 0.888557 0.818851 O\n0.760104 0.928230 0.021556 O\n0.761574 0.851518 0.746236 O\n0.249444 0.887334 0.322804 O\n0.750263 0.852646 0.243346 O\n0.063689 0.690930 0.587227 O\n0.432661 0.690175 0.586182 O\n0.060826 0.686982 0.088218 O\n0.436252 0.687940 0.085693 O\n0.747510 0.577714 0.905470 O\n0.246256 0.578463 0.797825 O\n0.749266 0.578785 0.406957 O\n0.250821 0.577333 0.296038 O\n0.750006 0.421687 0.702547 O\n0.251100 0.422313 0.594853 O\n0.749613 0.425181 0.203406 O\n0.251087 0.420754 0.094450 O\n0.935071 0.310382 0.914135 O\n0.566630 0.311277 0.914527 O\n0.566199 0.312155 0.415079 O\n0.934587 0.311433 0.415476 O\n0.253199 0.145960 0.755099 O\n0.751077 0.109598 0.682763 O\n0.249853 0.143627 0.254323 O\n0.250229 0.066570 0.974481 O\n0.749428 0.108929 0.175017 O\n0.250164 0.069940 0.474670 O\n",
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"formula_full": "Li12 Mn4 P4 C4 O28",
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{
"id": "mp-7429",
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"structure_string": "Ca1 Zn2 Sb2\n1.0\n2.248253 -3.894089 0.000000\n2.248253 3.894089 0.000000\n0.000000 0.000000 7.485371\nCa Zn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.633984 Zn\n0.666667 0.333333 0.366016 Zn\n0.333333 0.666667 0.257135 Sb\n0.666667 0.333333 0.742865 Sb\n",
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}