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{
"id": "mp-1233748",
"created_at": "2022-09-04T14:48:29.270312Z",
"structure_string": "Sr2 Ca1 V2 Si4 O14\n1.0\n5.253572 0.000000 -2.102250\n0.000000 7.280255 0.000000\n-0.309246 0.000000 8.136514\nSr Ca V Si O\n2 1 2 4 14\ndirect\n0.226502 0.750000 0.428865 Sr\n0.792322 0.250000 0.652605 Sr\n0.739142 0.750000 0.006009 Ca\n0.901892 0.750000 0.734866 V\n0.092279 0.250000 0.214664 V\n0.375499 0.468185 0.781986 Si\n0.585218 0.518802 0.220769 Si\n0.585218 0.981198 0.220769 Si\n0.375499 0.031815 0.781986 Si\n0.610505 0.750000 0.261174 O\n0.359616 0.250000 0.724471 O\n0.464606 0.496150 0.997925 O\n0.464606 0.003850 0.997925 O\n0.591609 0.565687 0.724351 O\n0.887629 0.464221 0.277770 O\n0.410388 0.058518 0.318537 O\n0.088512 0.949752 0.664488 O\n0.974313 0.250000 0.973455 O\n0.084009 0.750000 0.973911 O\n0.887629 0.035779 0.277770 O\n0.591609 0.934313 0.724351 O\n0.088512 0.550248 0.664488 O\n0.410388 0.441482 0.318537 O\n",
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{
"id": "mp-1208924",
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"structure_string": "Ti16 S96 Cl24 O4\n1.0\n0.000000 -9.663760 -0.000000\n-28.798590 0.000000 0.000000\n0.000000 0.000000 -14.134362\nTi S Cl O\n16 96 24 4\ndirect\n0.510156 0.553401 0.724809 Ti\n0.489844 0.446599 0.275191 Ti\n0.989844 0.946599 0.224809 Ti\n0.510156 0.446599 0.775191 Ti\n0.010156 0.053401 0.775191 Ti\n0.489844 0.553401 0.224809 Ti\n0.989844 0.053401 0.275191 Ti\n0.010156 0.946599 0.724809 Ti\n0.744824 0.971532 0.845003 Ti\n0.255176 0.028468 0.154997 Ti\n0.755176 0.528468 0.345003 Ti\n0.744824 0.028468 0.654997 Ti\n0.244824 0.471532 0.654997 Ti\n0.255176 0.971532 0.345003 Ti\n0.755176 0.471532 0.154997 Ti\n0.244824 0.528468 0.845003 Ti\n0.952862 0.657873 0.828189 S\n0.047138 0.342127 0.171811 S\n0.547138 0.842127 0.328189 S\n0.952862 0.342127 0.671811 S\n0.452862 0.157873 0.671811 S\n0.047138 0.657873 0.328189 S\n0.547138 0.157873 0.171811 S\n0.452862 0.842127 0.828189 S\n0.825020 0.628444 0.928133 S\n0.174980 0.371556 0.071867 S\n0.674980 0.871556 0.428133 S\n0.825020 0.371556 0.571867 S\n0.325020 0.128444 0.571867 S\n0.174980 0.628444 0.428133 S\n0.674980 0.128444 0.071867 S\n0.325020 0.871556 0.928133 S\n0.946362 0.917746 0.879054 S\n0.053638 0.082254 0.120946 S\n0.553638 0.582254 0.379054 S\n0.946362 0.082254 0.620946 S\n0.446362 0.417746 0.620946 S\n0.053638 0.917746 0.379054 S\n0.553638 0.417746 0.120946 S\n0.446362 0.582254 0.879054 S\n0.866435 0.719191 0.781213 S\n0.133565 0.280809 0.218787 S\n0.633565 0.780809 0.281213 S\n0.866435 0.280809 0.718787 S\n0.366435 0.219191 0.718787 S\n0.133565 0.719191 0.281213 S\n0.633565 0.219191 0.218787 S\n0.366435 0.780809 0.781213 S\n0.598989 0.855360 0.560439 S\n0.401011 0.144640 0.439561 S\n0.901011 0.644640 0.060439 S\n0.598989 0.144640 0.939561 S\n0.098989 0.355360 0.939561 S\n0.401011 0.855360 0.060439 S\n0.901011 0.355360 0.439561 S\n0.098989 0.644640 0.560439 S\n0.576507 0.968066 0.718440 S\n0.423493 0.031934 0.281560 S\n0.923493 0.531934 0.218440 S\n0.576507 0.031934 0.781560 S\n0.076507 0.468066 0.781560 S\n0.423493 0.968066 0.218440 S\n0.923493 0.468066 0.281560 S\n0.076507 0.531934 0.718440 S\n0.595974 0.739165 0.585695 S\n0.404026 0.260835 0.414305 S\n0.904026 0.760835 0.085695 S\n0.595974 0.260835 0.914305 S\n0.095974 0.239165 0.914305 S\n0.404026 0.739165 0.085695 S\n0.904026 0.239165 0.414305 S\n0.095974 0.760835 0.585695 S\n0.677011 0.510973 0.818825 S\n0.322989 0.489027 0.181175 S\n0.822989 0.989027 0.318825 S\n0.677011 0.489027 0.681175 S\n0.177011 0.010973 0.681175 S\n0.322989 0.510973 0.318825 S\n0.822989 0.010973 0.181175 S\n0.177011 0.989027 0.818825 S\n0.808034 0.897284 0.777868 S\n0.191966 0.102716 0.222132 S\n0.691966 0.602716 0.277868 S\n0.808034 0.102716 0.722132 S\n0.308034 0.397284 0.722132 S\n0.191966 0.897284 0.277868 S\n0.691966 0.397284 0.222132 S\n0.308034 0.602716 0.777868 S\n0.827783 0.791901 0.965225 S\n0.172217 0.208099 0.034775 S\n0.672217 0.708099 0.465225 S\n0.827783 0.208099 0.534775 S\n0.327783 0.291901 0.534775 S\n0.172217 0.791901 0.465225 S\n0.672217 0.291901 0.034775 S\n0.327783 0.708099 0.965225 S\n0.706323 0.799009 0.612641 S\n0.293677 0.200991 0.387359 S\n0.793677 0.700991 0.112641 S\n0.706323 0.200991 0.887359 S\n0.206323 0.299009 0.887359 S\n0.293677 0.799009 0.112641 S\n0.793677 0.299009 0.387359 S\n0.206323 0.700991 0.612641 S\n0.953322 0.774306 0.852954 S\n0.046678 0.225694 0.147046 S\n0.546678 0.725694 0.352954 S\n0.953322 0.225694 0.647046 S\n0.453322 0.274306 0.647046 S\n0.046678 0.774306 0.352954 S\n0.546678 0.274306 0.147046 S\n0.453322 0.725694 0.852954 S\n0.624065 0.951456 0.972798 Cl\n0.375935 0.048544 0.027202 Cl\n0.875935 0.548544 0.472798 Cl\n0.624065 0.048544 0.527202 Cl\n0.124065 0.451456 0.527202 Cl\n0.375935 0.951456 0.472798 Cl\n0.875935 0.451456 0.027202 Cl\n0.124065 0.548544 0.972798 Cl\n0.874957 0.962447 0.571267 Cl\n0.125043 0.037553 0.428733 Cl\n0.625043 0.537553 0.071267 Cl\n0.874957 0.037553 0.928733 Cl\n0.374957 0.462447 0.928733 Cl\n0.125043 0.962447 0.071267 Cl\n0.625043 0.462447 0.428733 Cl\n0.374957 0.537553 0.571267 Cl\n0.637407 0.611341 0.666368 Cl\n0.362593 0.388659 0.333632 Cl\n0.862593 0.888659 0.166368 Cl\n0.637407 0.388659 0.833632 Cl\n0.137407 0.111341 0.833632 Cl\n0.362593 0.611341 0.166368 Cl\n0.862593 0.111341 0.333632 Cl\n0.137407 0.888659 0.666368 Cl\n0.877265 0.000000 0.750000 O\n0.122735 0.000000 0.250000 O\n0.622735 0.500000 0.250000 O\n0.377265 0.500000 0.750000 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Ti",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-O-S-Ti",
"density": 2.008951964365774,
"density_atomic": 0.035590530795786446,
"volume": 3933.630571662465,
"volume_molar": 16.920626428850454,
"formula_full": "Ti16 S96 Cl24 O4",
"formula_reduced": "Ti4S24Cl6O",
"formula_anonymous": "AB4C6D24",
"energy": -750.73656037,
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"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.215000Z",
"spacegroup": 60
},
{
"id": "mp-867140",
"created_at": "2022-09-04T14:48:29.274904Z",
"structure_string": "Sm1 Zn2 Ag1\n1.0\n0.000000 3.400096 3.400096\n3.400096 0.000000 3.400096\n3.400096 3.400096 0.000000\nSm Zn Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.217632997467472,
"density_atomic": 0.050881096015714077,
"volume": 78.61465874800817,
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"formula_full": "Sm1 Zn2 Ag1",
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"formula_anonymous": "ABC2",
"energy": -11.26705561,
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"updated_at": "2021-11-28T01:39:46.379000Z",
"spacegroup": 225
},
{
"id": "mp-1004758",
"created_at": "2022-09-04T14:48:29.280049Z",
"structure_string": "Mn3 H2 O6\n1.0\n1.476075 7.496495 0.000000\n-1.476075 7.496495 0.000000\n0.000000 0.029062 4.673102\nMn H O\n3 2 6\ndirect\n0.000000 0.000000 0.500000 Mn\n0.644281 0.644281 0.030601 Mn\n0.355719 0.355719 0.969399 Mn\n0.820544 0.820544 0.397398 H\n0.179456 0.179456 0.602602 H\n0.456115 0.456115 0.273251 O\n0.543885 0.543885 0.726749 O\n0.884359 0.884359 0.713089 O\n0.115641 0.115641 0.286911 O\n0.796858 0.796858 0.197140 O\n0.203142 0.203142 0.802860 O\n",
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],
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"density": 4.220036158582987,
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"formula_full": "Mn3 H2 O6",
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"spacegroup": 12
},
{
"id": "mp-1175354",
"created_at": "2022-09-04T14:48:29.281542Z",
"structure_string": "Li14 Mn10 O24\n1.0\n0.120420 0.025112 6.502771\n10.590077 0.250109 -1.082251\n-0.614175 6.426106 0.792998\nLi Mn O\n14 10 24\ndirect\n0.833237 0.250165 0.166566 Li\n0.833460 0.749773 0.166844 Li\n0.070894 0.131328 0.404179 Li\n0.070447 0.630899 0.403841 Li\n0.596108 0.369177 0.929471 Li\n0.595868 0.868689 0.929174 Li\n0.741972 0.116527 0.745535 Li\n0.742326 0.616621 0.746640 Li\n0.412211 0.116566 0.075459 Li\n0.413291 0.616626 0.075687 Li\n0.253366 0.383361 0.257589 Li\n0.254549 0.883466 0.258072 Li\n0.924226 0.383348 0.586749 Li\n0.924574 0.883415 0.587825 Li\n0.998800 0.999965 0.001316 Mn\n0.999151 0.500006 0.000834 Mn\n0.667425 0.499998 0.332526 Mn\n0.668117 0.999991 0.331994 Mn\n0.502727 0.250521 0.496870 Mn\n0.503147 0.749524 0.497284 Mn\n0.163523 0.250582 0.836073 Mn\n0.163928 0.749467 0.836549 Mn\n0.333173 0.500085 0.666513 Mn\n0.333320 0.999911 0.666677 Mn\n0.451165 0.195777 0.784532 O\n0.452355 0.695722 0.785710 O\n0.214253 0.304326 0.547599 O\n0.215387 0.804266 0.548795 O\n0.949025 0.448663 0.282425 O\n0.949759 0.948959 0.282891 O\n0.717284 0.050921 0.050378 O\n0.717652 0.551348 0.051045 O\n0.112696 0.169400 0.096885 O\n0.113377 0.668963 0.097623 O\n0.763660 0.169476 0.445923 O\n0.764180 0.668971 0.446751 O\n0.902315 0.331020 0.886703 O\n0.903135 0.830527 0.887380 O\n0.553277 0.331011 0.235678 O\n0.554130 0.830572 0.236406 O\n0.617937 0.445262 0.614736 O\n0.618126 0.945375 0.614445 O\n0.281354 0.445270 0.951313 O\n0.281284 0.945335 0.951461 O\n0.385716 0.054619 0.381933 O\n0.385194 0.554821 0.381655 O\n0.048611 0.054573 0.718879 O\n0.048288 0.554814 0.718590 O\n",
"nsites": 48,
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"volume": 444.19885984222384,
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"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -340.18627151,
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"spacegroup": 12
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{
"id": "mp-1225945",
"created_at": "2022-09-04T14:48:29.281560Z",
"structure_string": "Dy2 Mn1 Ge4\n1.0\n0.000000 0.000000 4.239416\n4.269127 0.000000 0.000000\n2.134564 7.700048 0.000000\nDy Mn Ge\n2 1 4\ndirect\n0.250000 0.898454 0.203093 Dy\n0.750000 0.100827 0.798346 Dy\n0.250000 0.698964 0.602072 Mn\n0.250000 0.546911 0.906178 Ge\n0.750000 0.436256 0.127488 Ge\n0.250000 0.258909 0.482181 Ge\n0.750000 0.753679 0.492643 Ge\n",
"nsites": 7,
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"elements": [
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"Ge"
],
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"density": 7.98928790355786,
"density_atomic": 0.05022957440660725,
"volume": 139.36012961876128,
"volume_molar": 11.989233098514651,
"formula_full": "Dy2 Mn1 Ge4",
"formula_reduced": "Dy2MnGe4",
"formula_anonymous": "AB2C4",
"energy": -40.64986691,
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{
"id": "mp-1076659",
"created_at": "2022-09-04T14:48:29.283201Z",
"structure_string": "K4 Na4 Mo4 W4 O24\n1.0\n8.026554 0.000000 0.000000\n0.000000 8.026554 0.000000\n0.000000 0.000000 7.980454\nK Na Mo W O\n4 4 4 4 24\ndirect\n0.252911 0.252911 0.254030 K\n0.747089 0.252911 0.254030 K\n0.252911 0.747089 0.254030 K\n0.747089 0.747089 0.254030 K\n0.253331 0.253331 0.745635 Na\n0.746669 0.253331 0.745635 Na\n0.253331 0.746669 0.745635 Na\n0.746669 0.746669 0.745635 Na\n0.500000 0.000000 0.501782 Mo\n0.000000 0.500000 0.501782 Mo\n0.500000 0.500000 0.997844 Mo\n0.500000 0.500000 0.503857 Mo\n0.000000 0.000000 0.999558 W\n0.000000 0.000000 0.504971 W\n0.500000 0.000000 0.996709 W\n0.000000 0.500000 0.996709 W\n0.000000 0.253580 0.995014 O\n0.000000 0.238284 0.505269 O\n0.500000 0.242770 0.994854 O\n0.500000 0.249341 0.506211 O\n0.000000 0.746420 0.995014 O\n0.000000 0.761716 0.505269 O\n0.500000 0.757230 0.994854 O\n0.500000 0.750659 0.506211 O\n0.253580 0.000000 0.995014 O\n0.238284 0.000000 0.505269 O\n0.746420 0.000000 0.995014 O\n0.761716 0.000000 0.505269 O\n0.242770 0.500000 0.994854 O\n0.249341 0.500000 0.506211 O\n0.757230 0.500000 0.994854 O\n0.750659 0.500000 0.506211 O\n0.000000 0.000000 0.244666 O\n0.000000 0.000000 0.755913 O\n0.500000 0.000000 0.240122 O\n0.500000 0.000000 0.756830 O\n0.000000 0.500000 0.240122 O\n0.000000 0.500000 0.756830 O\n0.500000 0.500000 0.235852 O\n0.500000 0.500000 0.762403 O\n",
"nsites": 40,
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"formula_full": "K4 Na4 Mo4 W4 O24",
"formula_reduced": "KNaMoWO6",
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{
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