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{
"id": "mp-989530",
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{
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"structure_string": "Sc2 U2 S6\n1.0\n1.860037 -6.097953 0.000000\n1.860037 6.097953 0.000000\n0.000000 0.000000 9.141701\nSc U S\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.249193 0.750807 0.250000 U\n0.750807 0.249193 0.750000 U\n0.141647 0.858353 0.936456 S\n0.858353 0.141647 0.063544 S\n0.858353 0.141647 0.436456 S\n0.141647 0.858353 0.563544 S\n0.414748 0.585252 0.750000 S\n0.585252 0.414748 0.250000 S\n",
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"formula_full": "Sc2 U2 S6",
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{
"id": "mp-1246019",
"created_at": "2022-09-04T14:42:18.817451Z",
"structure_string": "Ca6 V6 N10\n1.0\n5.711626 -0.224544 -0.156921\n-0.928565 7.267963 -0.087075\n-2.096753 -2.972041 7.407483\nCa V N\n6 6 10\ndirect\n0.741423 0.425004 0.595213 Ca\n0.258577 0.574996 0.404787 Ca\n0.656759 0.848987 0.889290 Ca\n0.343241 0.151013 0.110710 Ca\n0.674940 0.682125 0.222617 Ca\n0.325060 0.317875 0.777383 Ca\n0.902998 0.315696 0.965371 V\n0.097002 0.684304 0.034629 V\n0.700266 0.988739 0.598190 V\n0.299734 0.011261 0.401810 V\n0.094459 0.864960 0.697800 V\n0.905541 0.135040 0.302200 V\n0.004126 0.097620 0.819749 N\n0.995874 0.902380 0.180251 N\n0.749587 0.719622 0.532042 N\n0.250413 0.280378 0.467958 N\n0.753602 0.517390 0.904526 N\n0.246398 0.482610 0.095474 N\n0.371768 0.939028 0.620669 N\n0.628232 0.060972 0.379331 N\n0.217950 0.761433 0.869173 N\n0.782050 0.238567 0.130827 N\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.0729417343327294,
"volume": 301.61059647478754,
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"formula_full": "Ca6 V6 N10",
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},
{
"id": "mp-1209840",
"created_at": "2022-09-04T14:40:19.331666Z",
"structure_string": "Nd2 Si4 Ir6\n1.0\n-2.812007 3.635686 4.901672\n2.812007 -3.635686 4.901672\n2.812007 3.635686 -4.901672\nNd Si Ir\n2 4 6\ndirect\n0.250000 0.972049 0.722049 Nd\n0.750000 0.027951 0.277951 Nd\n0.079735 0.282093 0.202358 Si\n0.920265 0.717907 0.797642 Si\n0.420265 0.622622 0.202358 Si\n0.579735 0.377378 0.797642 Si\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.279940 0.000000 0.279940 Ir\n0.720060 0.000000 0.720060 Ir\n0.220060 0.500000 0.720060 Ir\n0.779940 0.500000 0.279940 Ir\n",
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"density": 12.874455758041984,
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"volume": 200.45043510945348,
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"formula_full": "Nd2 Si4 Ir6",
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{
"id": "mp-1046735",
"created_at": "2022-09-04T14:41:16.456728Z",
"structure_string": "Mg4 Nb4 Sn2 O16\n1.0\n3.060907 10.441811 0.000000\n-3.060907 10.441811 0.000000\n0.000000 0.098207 5.307370\nMg Nb Sn O\n4 4 2 16\ndirect\n0.871056 0.589291 0.255823 Mg\n0.410709 0.128944 0.244177 Mg\n0.128944 0.410709 0.744177 Mg\n0.589291 0.871056 0.755823 Mg\n0.044629 0.700779 0.233562 Nb\n0.299221 0.955371 0.266438 Nb\n0.955371 0.299221 0.766438 Nb\n0.700779 0.044629 0.733562 Nb\n0.694398 0.305602 0.250000 Sn\n0.305602 0.694398 0.750000 Sn\n0.003696 0.828360 0.544401 O\n0.171640 0.996304 0.955599 O\n0.996304 0.171640 0.455599 O\n0.828360 0.003696 0.044401 O\n0.308772 0.553394 0.116127 O\n0.446606 0.691228 0.383873 O\n0.691228 0.446606 0.883873 O\n0.553394 0.308772 0.616127 O\n0.919592 0.695748 0.952838 O\n0.304252 0.080408 0.547162 O\n0.449991 0.156901 0.881786 O\n0.843099 0.550009 0.618214 O\n0.550009 0.843099 0.118214 O\n0.156901 0.449991 0.381786 O\n0.695748 0.919592 0.452838 O\n0.080408 0.304252 0.047162 O\n",
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"volume": 339.26208247383533,
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"formula_full": "Mg4 Nb4 Sn2 O16",
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"spacegroup": 15
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{
"id": "mp-1218800",
"created_at": "2022-09-04T14:45:43.083589Z",
"structure_string": "Sr4 Ti10 Bi8 O36\n1.0\n5.507535 0.000000 0.000000\n-0.030730 5.537591 0.000000\n-0.035359 -2.729528 24.711243\nSr Ti Bi O\n4 10 8 36\ndirect\n0.502121 0.384620 0.748723 Sr\n0.504501 0.552281 0.080977 Sr\n0.008103 0.967493 0.918727 Sr\n0.995079 0.054957 0.081801 Sr\n0.498581 0.090390 0.161825 Ti\n0.506758 0.925442 0.833323 Ti\n0.003462 0.590585 0.161330 Ti\n0.009503 0.439491 0.834874 Ti\n0.500418 0.012169 0.001920 Ti\n0.001725 0.516128 0.000772 Ti\n0.497333 0.176055 0.337005 Ti\n0.507916 0.850799 0.662360 Ti\n0.004496 0.675551 0.336778 Ti\n0.997226 0.334015 0.662320 Ti\n0.530108 0.279680 0.551394 Bi\n0.469828 0.729910 0.448793 Bi\n0.971758 0.777553 0.551515 Bi\n0.028456 0.227750 0.448865 Bi\n0.510789 0.582284 0.253526 Bi\n0.017068 0.845826 0.736085 Bi\n0.989987 0.081894 0.253619 Bi\n0.520471 0.424785 0.913094 Bi\n0.207640 0.917759 0.170380 O\n0.788458 0.746123 0.832642 O\n0.290699 0.417915 0.170295 O\n0.702486 0.251270 0.835277 O\n0.456031 0.081555 0.081726 O\n0.541716 0.022643 0.920916 O\n0.040543 0.580447 0.081911 O\n0.935349 0.495032 0.920501 O\n0.254953 0.926562 0.313952 O\n0.746520 0.609633 0.682759 O\n0.244439 0.426573 0.314188 O\n0.757427 0.102174 0.683295 O\n0.242830 0.787157 0.994622 O\n0.747444 0.791212 0.008005 O\n0.249114 0.286513 0.993785 O\n0.748398 0.290500 0.008377 O\n0.558056 0.175175 0.241348 O\n0.446764 0.897536 0.759905 O\n0.940042 0.675125 0.241173 O\n0.034126 0.434206 0.760083 O\n0.284910 0.677105 0.850003 O\n0.716224 0.840258 0.153922 O\n0.221712 0.189606 0.846998 O\n0.781012 0.339774 0.154231 O\n0.442488 0.215739 0.407794 O\n0.553674 0.811716 0.591177 O\n0.058540 0.716513 0.407673 O\n0.945175 0.312944 0.591212 O\n0.234829 0.620478 0.672284 O\n0.771224 0.964308 0.328763 O\n0.253900 0.110442 0.671688 O\n0.728280 0.464086 0.328724 O\n0.248787 0.510064 0.502042 O\n0.751098 0.008408 0.498648 O\n0.250610 0.009773 0.501937 O\n0.748818 0.508017 0.498138 O\n",
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"formula_full": "Sr4 Ti10 Bi8 O36",
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{
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"created_at": "2022-09-04T14:46:33.812991Z",
"structure_string": "Ba4 V8 Co8 O32\n1.0\n-6.330592 6.330592 4.255434\n6.330592 -6.330592 4.255434\n6.330592 6.330592 -4.255434\nBa V Co O\n4 8 8 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.375000 0.204338 0.329338 V\n0.954338 0.625000 0.829338 V\n0.875000 0.545662 0.170662 V\n0.375000 0.704338 0.829338 V\n0.795662 0.125000 0.170662 V\n0.295662 0.125000 0.670662 V\n0.875000 0.045662 0.670662 V\n0.454338 0.625000 0.329338 V\n0.418488 0.081512 0.000000 Co\n0.581512 0.581512 0.663024 Co\n0.668488 0.168488 0.836976 Co\n0.918488 0.918488 0.336976 Co\n0.831512 0.668488 0.500000 Co\n0.081512 0.418488 0.000000 Co\n0.331512 0.831512 0.163024 Co\n0.168488 0.331512 0.500000 Co\n0.781942 0.940851 0.165077 O\n0.775774 0.616866 0.834923 O\n0.190851 0.525774 0.658909 O\n0.866866 0.531942 0.341091 O\n0.968058 0.633134 0.658909 O\n0.883134 0.724226 0.165077 O\n0.559149 0.718058 0.834923 O\n0.974226 0.309149 0.341091 O\n0.468058 0.809149 0.334923 O\n0.474226 0.133134 0.665077 O\n0.059149 0.224226 0.841091 O\n0.383134 0.218058 0.158909 O\n0.281942 0.116866 0.841091 O\n0.366866 0.025774 0.334923 O\n0.690851 0.031942 0.665077 O\n0.275774 0.440851 0.158909 O\n0.082632 0.917565 0.519219 O\n0.398345 0.563412 0.480781 O\n0.167565 0.148345 0.334933 O\n0.813412 0.832632 0.665067 O\n0.898345 0.417565 0.834933 O\n0.667565 0.332632 0.019219 O\n0.313412 0.648345 0.980781 O\n0.582632 0.063412 0.165067 O\n0.436588 0.917368 0.834933 O\n0.082435 0.601655 0.165067 O\n0.851655 0.186588 0.019219 O\n0.167368 0.832435 0.980781 O\n0.351655 0.332435 0.665067 O\n0.582435 0.417368 0.480781 O\n0.936588 0.101655 0.519219 O\n0.667368 0.686588 0.334933 O\n",
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"formula_full": "Ba4 V8 Co8 O32",
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{
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"structure_string": "Mg2 Mn4 O8\n1.0\n5.232699 -3.038506 0.000000\n5.232699 3.038506 0.000000\n3.468310 0.000000 4.958275\nMg Mn O\n2 4 8\ndirect\n0.992512 0.992512 0.992512 Mg\n0.374593 0.374593 0.374593 Mg\n0.755833 0.755833 0.755833 Mn\n0.374308 0.877041 0.374308 Mn\n0.877041 0.374308 0.374308 Mn\n0.374308 0.374308 0.877041 Mn\n0.618501 0.618501 0.170831 O\n0.170831 0.618501 0.618501 O\n0.618501 0.170831 0.618501 O\n0.619725 0.619725 0.619725 O\n0.128050 0.128050 0.128050 O\n0.130663 0.584480 0.130663 O\n0.584480 0.130663 0.130663 O\n0.130663 0.130663 0.584480 O\n",
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"formula_full": "Mg2 Mn4 O8",
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{
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"structure_string": "Pr4 Ni2 O8\n1.0\n2.723132 -6.156694 0.000000\n2.723132 6.156694 0.000000\n0.000000 0.000000 5.697977\nPr Ni O\n4 2 8\ndirect\n0.136927 0.863073 0.516383 Pr\n0.863073 0.136927 0.483617 Pr\n0.363073 0.636927 0.016383 Pr\n0.636927 0.363073 0.983617 Pr\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.321081 0.678919 0.431542 O\n0.678919 0.321081 0.568458 O\n0.178919 0.821081 0.931542 O\n0.821081 0.178919 0.068458 O\n0.269717 0.230283 0.250000 O\n0.230283 0.269717 0.750000 O\n0.769717 0.730283 0.250000 O\n0.730283 0.769717 0.750000 O\n",
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{
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"structure_string": "Tb4 Se2 O4\n1.0\n3.860500 0.000000 0.000000\n0.000000 3.870664 0.000000\n0.000000 0.000000 12.243223\nTb Se O\n4 2 4\ndirect\n0.000000 0.070001 0.343196 Tb\n0.500000 0.429999 0.843196 Tb\n0.500000 0.570001 0.156804 Tb\n0.000000 0.929999 0.656804 Tb\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.500000 0.065518 0.249471 O\n0.000000 0.434482 0.749471 O\n0.000000 0.565518 0.250529 O\n0.500000 0.934482 0.750529 O\n",
"nsites": 10,
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"elements": [
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"Se",
"O"
],
"chemical_system": "O-Se-Tb",
"density": 7.784284524970831,
"density_atomic": 0.054660702644722337,
"volume": 182.94678839013298,
"volume_molar": 11.017313112753147,
"formula_full": "Tb4 Se2 O4",
"formula_reduced": "Tb2SeO2",
"formula_anonymous": "AB2C2",
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"total_magnetization": 0.0027808,
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"updated_at": "2021-11-28T01:37:49.074000Z",
"spacegroup": 58
},
{
"id": "mp-1247443",
"created_at": "2022-09-04T14:45:29.735740Z",
"structure_string": "Sr6 Nb6 N10\n1.0\n6.188070 -0.395242 0.029786\n-1.178888 7.961195 0.153273\n-1.929628 -2.938398 7.423645\nSr Nb N\n6 6 10\ndirect\n0.747581 0.434506 0.576357 Sr\n0.252419 0.565494 0.423643 Sr\n0.637934 0.826293 0.878391 Sr\n0.362066 0.173707 0.121609 Sr\n0.687629 0.669961 0.227846 Sr\n0.312371 0.330039 0.772154 Sr\n0.903306 0.317205 0.999204 Nb\n0.096694 0.682795 0.000796 Nb\n0.723394 0.009125 0.598867 Nb\n0.276606 0.990875 0.401133 Nb\n0.095791 0.871765 0.700560 Nb\n0.904209 0.128236 0.299440 Nb\n0.000928 0.099293 0.840891 N\n0.999072 0.900707 0.159109 N\n0.736505 0.747123 0.564464 N\n0.263495 0.252877 0.435536 N\n0.770860 0.509469 0.912010 N\n0.229140 0.490531 0.087990 N\n0.401248 0.964209 0.648897 N\n0.598752 0.035791 0.351103 N\n0.175486 0.656498 0.767586 N\n0.824514 0.343502 0.232414 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "N-Nb-Sr",
"density": 5.553902098666125,
"density_atomic": 0.0601541168911808,
"volume": 365.72725420935274,
"volume_molar": 10.01118638462284,
"formula_full": "Sr6 Nb6 N10",
"formula_reduced": "Sr3Nb3N5",
"formula_anonymous": "A3B3C5",
"energy": -175.43900506,
"energy_per_atom": -7.97450023,
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"updated_at": "2021-11-28T01:37:00.395000Z",
"spacegroup": 2
},
{
"id": "mp-766516",
"created_at": "2022-09-04T14:44:20.911610Z",
"structure_string": "Li4 Mn6 B8 O24\n1.0\n9.063152 0.000000 0.000000\n0.000000 5.113493 0.000000\n0.000000 3.230854 10.390898\nLi Mn B O\n4 6 8 24\ndirect\n0.215013 0.508209 0.389171 Li\n0.715486 0.071389 0.623505 Li\n0.784987 0.508209 0.889171 Li\n0.284514 0.071389 0.123505 Li\n0.553263 0.002401 0.877850 Mn\n0.213999 0.920878 0.876432 Mn\n0.039352 0.013835 0.614183 Mn\n0.446737 0.002401 0.377850 Mn\n0.786001 0.920878 0.376432 Mn\n0.960648 0.013835 0.114183 Mn\n0.548615 0.430144 0.390761 B\n0.885226 0.001832 0.863013 B\n0.057320 0.572792 0.091932 B\n0.390324 0.999868 0.646803 B\n0.114774 0.001832 0.363013 B\n0.451385 0.430144 0.890761 B\n0.609676 0.999868 0.146803 B\n0.942680 0.572792 0.591932 B\n0.602622 0.879850 0.050438 O\n0.901171 0.312116 0.603778 O\n0.159885 0.794040 0.057308 O\n0.516557 0.076257 0.696758 O\n0.251850 0.036919 0.695646 O\n0.916726 0.646556 0.113449 O\n0.405187 0.376691 0.362473 O\n0.633600 0.190262 0.415033 O\n0.751651 0.908441 0.829930 O\n0.009276 0.895351 0.814870 O\n0.098017 0.179432 0.433383 O\n0.408648 0.677393 0.900088 O\n0.098829 0.312116 0.103778 O\n0.397378 0.879850 0.550438 O\n0.840115 0.794040 0.557308 O\n0.483443 0.076257 0.196758 O\n0.748150 0.036919 0.195646 O\n0.083274 0.646556 0.613449 O\n0.594813 0.376691 0.862473 O\n0.248349 0.908441 0.329930 O\n0.990724 0.895351 0.314870 O\n0.366400 0.190262 0.915033 O\n0.591352 0.677393 0.400088 O\n0.901983 0.179432 0.933383 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.8546907305364257,
"density_atomic": 0.08721662547617032,
"volume": 481.55956241938543,
"volume_molar": 6.904808260032251,
"formula_full": "Li4 Mn6 B8 O24",
"formula_reduced": "Li2Mn3(BO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -334.92965920999995,
"energy_per_atom": -7.97451569547619,
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"band_gap": 0.4975999999999999,
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"updated_at": "2021-11-28T01:36:40.075000Z",
"spacegroup": 7
}
]
}