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{
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{
"id": "mp-1177908",
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"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n6.476713 0.000000 0.000000\n0.000000 9.560708 0.000000\n0.000000 4.633724 8.899748\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.289520 0.263939 0.734434 Li\n0.716231 0.263484 0.733277 Li\n0.710480 0.263939 0.234434 Li\n0.283769 0.263484 0.233277 Li\n0.782298 0.733415 0.765383 Li\n0.217702 0.733415 0.265383 Li\n0.992425 0.889590 0.948550 Li\n0.007575 0.889590 0.448550 Li\n0.000873 0.337709 0.924606 Mn\n0.999127 0.337709 0.424606 Mn\n0.499803 0.674079 0.568699 Mn\n0.500197 0.674079 0.068699 Mn\n0.507093 0.415488 0.922173 P\n0.492907 0.415488 0.422173 P\n0.004641 0.583380 0.567749 P\n0.995359 0.583380 0.067749 P\n0.979124 0.049293 0.623391 C\n0.020876 0.049293 0.123391 C\n0.497200 0.956307 0.886649 C\n0.502800 0.956307 0.386649 C\n0.010207 0.070898 0.987009 O\n0.989793 0.070898 0.487009 O\n0.501508 0.096962 0.781900 O\n0.987474 0.182418 0.638528 O\n0.498492 0.096962 0.281900 O\n0.012526 0.182418 0.138528 O\n0.310788 0.332334 0.904351 O\n0.692411 0.311425 0.921636 O\n0.307589 0.311425 0.421636 O\n0.689212 0.332334 0.404351 O\n0.994280 0.416695 0.707963 O\n0.499321 0.431094 0.570050 O\n0.005720 0.416695 0.207963 O\n0.500679 0.431094 0.070050 O\n0.982851 0.553940 0.929462 O\n0.530386 0.583340 0.788208 O\n0.017149 0.553940 0.429462 O\n0.469614 0.583340 0.288208 O\n0.189871 0.682927 0.570379 O\n0.819433 0.687245 0.564606 O\n0.810129 0.682927 0.070379 O\n0.180567 0.687245 0.064606 O\n0.521060 0.834400 0.857264 O\n0.961207 0.918335 0.739684 O\n0.478940 0.834400 0.357264 O\n0.038793 0.918335 0.239684 O\n0.529579 0.915080 0.526993 O\n0.470421 0.915080 0.026993 O\n",
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"formula_full": "Li8 Mn4 P4 C4 O28",
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"updated_at": "2021-11-28T01:37:25.337000Z",
"spacegroup": 7
},
{
"id": "mp-1019549",
"created_at": "2022-09-04T14:40:15.433555Z",
"structure_string": "Ba4 Mg8 Si8 O28\n1.0\n6.427394 3.675538 0.000000\n-6.427394 3.675538 0.000000\n0.000000 0.055878 13.908662\nBa Mg Si O\n4 8 8 28\ndirect\n0.814890 0.782084 0.120635 Ba\n0.217916 0.185110 0.379365 Ba\n0.185110 0.217916 0.879365 Ba\n0.782084 0.814890 0.620635 Ba\n0.768892 0.231108 0.250000 Mg\n0.231108 0.768892 0.750000 Mg\n0.229232 0.770768 0.250000 Mg\n0.770768 0.229232 0.750000 Mg\n0.197233 0.727370 0.508781 Mg\n0.272630 0.802767 0.991219 Mg\n0.802767 0.272630 0.491219 Mg\n0.727370 0.197233 0.008781 Mg\n0.588504 0.840917 0.366342 Si\n0.159083 0.411496 0.133658 Si\n0.411496 0.159083 0.633658 Si\n0.840917 0.588504 0.866342 Si\n0.782904 0.572799 0.378856 Si\n0.427201 0.217096 0.121144 Si\n0.217096 0.427201 0.621144 Si\n0.572799 0.782904 0.878856 Si\n0.350929 0.798441 0.385470 O\n0.201559 0.649071 0.114530 O\n0.649071 0.201559 0.614530 O\n0.798441 0.350929 0.885470 O\n0.945536 0.713298 0.294727 O\n0.286702 0.054464 0.205273 O\n0.054464 0.286702 0.705273 O\n0.713298 0.945536 0.794727 O\n0.890293 0.611676 0.485461 O\n0.388324 0.109707 0.014539 O\n0.109707 0.388324 0.514539 O\n0.611676 0.890293 0.985461 O\n0.677199 0.317166 0.365764 O\n0.682834 0.322801 0.134236 O\n0.322801 0.682834 0.634236 O\n0.317166 0.677199 0.865764 O\n0.576575 0.608441 0.378687 O\n0.391559 0.423425 0.121313 O\n0.423425 0.391559 0.621313 O\n0.608441 0.576575 0.878687 O\n0.639757 0.921557 0.254195 O\n0.078443 0.360243 0.245805 O\n0.360243 0.078443 0.745805 O\n0.921557 0.639757 0.754195 O\n0.767232 0.998793 0.442134 O\n0.001207 0.232768 0.057866 O\n0.232768 0.001207 0.557866 O\n0.998793 0.767232 0.942134 O\n",
"nsites": 48,
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"elements": [
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"Mg",
"Si",
"O"
],
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"density": 3.579055945311864,
"density_atomic": 0.07304156136601088,
"volume": 657.1601031291248,
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"formula_full": "Ba4 Mg8 Si8 O28",
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"energy": -360.81062741,
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"updated_at": "2021-11-28T01:34:47.108000Z",
"spacegroup": 15
},
{
"id": "mp-1195120",
"created_at": "2022-09-04T14:42:51.947885Z",
"structure_string": "Mn4 P4 H24 N4 O20\n1.0\n17.981334 0.000000 0.000000\n0.000000 5.800567 0.000000\n0.000000 0.000000 4.922951\nMn P H N O\n4 4 24 4 20\ndirect\n0.261755 0.750000 0.370258 Mn\n0.761755 0.750000 0.129742 Mn\n0.738245 0.250000 0.629742 Mn\n0.238245 0.250000 0.870258 Mn\n0.150895 0.750000 0.805128 P\n0.650895 0.750000 0.694872 P\n0.849105 0.250000 0.194872 P\n0.349105 0.250000 0.305128 P\n0.020336 0.750000 0.079550 H\n0.520336 0.750000 0.420450 H\n0.979664 0.250000 0.920450 H\n0.479664 0.250000 0.579550 H\n0.021563 0.750000 0.431955 H\n0.521563 0.750000 0.068045 H\n0.978437 0.250000 0.568045 H\n0.478437 0.250000 0.931955 H\n0.348536 0.885799 0.798903 H\n0.848536 0.614201 0.701097 H\n0.651464 0.385799 0.201097 H\n0.151464 0.114201 0.298903 H\n0.651464 0.114201 0.201097 H\n0.151464 0.385799 0.298903 H\n0.348536 0.614201 0.798903 H\n0.848536 0.885799 0.701097 H\n0.955047 0.602804 0.256298 H\n0.455047 0.897196 0.243702 H\n0.044953 0.102804 0.743702 H\n0.544953 0.397196 0.756298 H\n0.044953 0.397196 0.743702 H\n0.544953 0.102804 0.756298 H\n0.955047 0.897196 0.256298 H\n0.455047 0.602804 0.243702 H\n0.987684 0.750000 0.257222 N\n0.487684 0.750000 0.242778 N\n0.012316 0.250000 0.742778 N\n0.512316 0.250000 0.757222 N\n0.166241 0.750000 0.111411 O\n0.666241 0.750000 0.388589 O\n0.833759 0.250000 0.888589 O\n0.333759 0.250000 0.611411 O\n0.187701 0.964335 0.662220 O\n0.687701 0.535665 0.837780 O\n0.812299 0.464335 0.337780 O\n0.312299 0.035665 0.162220 O\n0.812299 0.035665 0.337780 O\n0.312299 0.464335 0.162220 O\n0.187701 0.535665 0.662220 O\n0.687701 0.964335 0.837780 O\n0.355850 0.750000 0.681606 O\n0.855850 0.750000 0.818394 O\n0.644150 0.250000 0.318394 O\n0.144150 0.250000 0.181606 O\n0.065264 0.750000 0.754670 O\n0.565264 0.750000 0.745330 O\n0.934736 0.250000 0.245330 O\n0.434736 0.250000 0.254670 O\n",
"nsites": 56,
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"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-P",
"density": 2.405570598908256,
"density_atomic": 0.10906117147850285,
"volume": 513.4733034757307,
"volume_molar": 5.5218009107733,
"formula_full": "Mn4 P4 H24 N4 O20",
"formula_reduced": "MnPH6NO5",
"formula_anonymous": "ABCD5E6",
"energy": -360.80782082,
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"updated_at": "2021-11-28T01:35:55.444000Z",
"spacegroup": 62
},
{
"id": "mp-26413",
"created_at": "2022-09-04T14:42:15.358876Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n13.878424 0.000000 0.000000\n0.000000 5.132317 0.000000\n0.000000 0.359273 8.025636\nLi Mn P O\n8 4 8 28\ndirect\n0.092135 0.180830 0.861212 Li\n0.690796 0.743919 0.831132 Li\n0.190796 0.756081 0.668868 Li\n0.592135 0.319170 0.638788 Li\n0.407865 0.680830 0.361212 Li\n0.809204 0.243919 0.331132 Li\n0.309204 0.256081 0.168868 Li\n0.907865 0.819170 0.138788 Li\n0.836390 0.210382 0.770611 Mn\n0.336390 0.289618 0.729389 Mn\n0.663610 0.710382 0.270611 Mn\n0.163610 0.789618 0.229389 Mn\n0.674709 0.239597 0.035859 P\n0.027222 0.297991 0.220948 P\n0.527222 0.202009 0.279052 P\n0.174709 0.260403 0.464141 P\n0.325291 0.760403 0.964141 P\n0.972778 0.702009 0.779052 P\n0.472778 0.797991 0.720948 P\n0.825291 0.739597 0.535859 P\n0.703437 0.528590 0.044767 O\n0.561487 0.226144 0.080981 O\n0.101542 0.141915 0.121332 O\n0.727492 0.062588 0.165412 O\n0.296563 0.471410 0.955233 O\n0.438513 0.773856 0.919019 O\n0.898458 0.858085 0.878668 O\n0.272508 0.937412 0.834588 O\n0.687643 0.141179 0.858672 O\n0.968415 0.406516 0.822638 O\n0.072144 0.821899 0.781095 O\n0.572144 0.678101 0.718905 O\n0.468415 0.093484 0.677362 O\n0.772508 0.562588 0.665412 O\n0.187643 0.358821 0.641328 O\n0.398458 0.641915 0.621332 O\n0.938513 0.726144 0.580981 O\n0.796563 0.028590 0.544767 O\n0.203437 0.971410 0.455233 O\n0.061487 0.273856 0.419019 O\n0.601542 0.358085 0.378668 O\n0.812357 0.641179 0.358672 O\n0.227492 0.437412 0.334588 O\n0.531585 0.906516 0.322638 O\n0.427856 0.321899 0.281095 O\n0.927856 0.178101 0.218905 O\n0.031585 0.593484 0.177362 O\n0.312357 0.858821 0.141328 O\n",
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"elements": [
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],
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"formula_full": "Li8 Mn4 P8 O28",
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"spacegroup": 14
},
{
"id": "mp-781504",
"created_at": "2022-09-04T14:44:58.549368Z",
"structure_string": "Li8 Cr4 P8 O28\n1.0\n5.094213 0.000000 0.000000\n0.000000 8.567858 0.000000\n0.000000 6.811222 12.752118\nLi Cr P O\n8 4 8 28\ndirect\n0.724331 0.500453 0.921087 Li\n0.256603 0.063788 0.814699 Li\n0.224331 0.499547 0.578913 Li\n0.756603 0.936212 0.685301 Li\n0.243397 0.063788 0.314699 Li\n0.775669 0.500453 0.421087 Li\n0.743397 0.936212 0.185301 Li\n0.275669 0.499547 0.078913 Li\n0.760827 0.778488 0.980104 Cr\n0.739173 0.778488 0.480104 Cr\n0.260827 0.221512 0.519896 Cr\n0.239173 0.221512 0.019896 Cr\n0.748859 0.195798 0.875678 P\n0.239032 0.677340 0.849820 P\n0.248859 0.804202 0.624322 P\n0.739032 0.322660 0.650180 P\n0.260968 0.677340 0.349820 P\n0.751141 0.195798 0.375678 P\n0.760968 0.322660 0.150180 P\n0.251141 0.804202 0.124322 P\n0.870359 0.282714 0.936645 O\n0.454096 0.168089 0.892658 O\n0.317112 0.493066 0.938412 O\n0.415355 0.819924 0.853440 O\n0.808413 0.341697 0.753833 O\n0.944834 0.715440 0.847180 O\n0.895392 0.029927 0.887968 O\n0.308413 0.658303 0.746167 O\n0.817112 0.506934 0.561588 O\n0.954096 0.831911 0.607342 O\n0.395392 0.970073 0.612032 O\n0.370359 0.717286 0.563355 O\n0.444834 0.284560 0.652820 O\n0.915355 0.180076 0.646560 O\n0.084645 0.819924 0.353440 O\n0.555166 0.715440 0.347180 O\n0.629641 0.282714 0.436645 O\n0.604608 0.029927 0.387968 O\n0.045904 0.168089 0.392658 O\n0.182888 0.493066 0.438412 O\n0.691587 0.341697 0.253833 O\n0.104608 0.970073 0.112032 O\n0.055166 0.284560 0.152820 O\n0.191587 0.658303 0.246167 O\n0.584645 0.180076 0.146560 O\n0.682888 0.506934 0.061588 O\n0.545904 0.831911 0.107342 O\n0.129641 0.717286 0.063355 O\n",
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"formula_full": "Li8 Cr4 P8 O28",
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{
"id": "mp-674331",
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"structure_string": "V4 Ge13 O36\n1.0\n2.905154 0.000000 0.000000\n0.000000 4.592502 0.000000\n0.000000 0.735031 39.520981\nV Ge O\n4 13 36\ndirect\n0.000000 0.931957 0.902977 V\n0.000000 0.068043 0.097023 V\n0.500000 0.237361 0.956378 V\n0.500000 0.762639 0.043622 V\n0.000000 0.049997 0.212631 Ge\n0.000000 0.025033 0.326927 Ge\n0.000000 0.006632 0.442170 Ge\n0.000000 0.993368 0.557830 Ge\n0.000000 0.974967 0.673073 Ge\n0.000000 0.950003 0.787369 Ge\n0.500000 0.567932 0.155671 Ge\n0.500000 0.537694 0.269616 Ge\n0.500000 0.500000 0.500000 Ge\n0.500000 0.515342 0.384509 Ge\n0.500000 0.484658 0.615491 Ge\n0.500000 0.462306 0.730384 Ge\n0.500000 0.432068 0.844329 Ge\n0.000000 0.471504 0.951708 O\n0.000000 0.143937 0.992190 O\n0.000000 0.856063 0.007810 O\n0.000000 0.528496 0.048292 O\n0.000000 0.361039 0.176135 O\n0.000000 0.338163 0.291285 O\n0.000000 0.735450 0.248029 O\n0.000000 0.319935 0.406585 O\n0.000000 0.708783 0.362484 O\n0.000000 0.306127 0.522032 O\n0.000000 0.693873 0.477968 O\n0.000000 0.291217 0.637516 O\n0.000000 0.680065 0.593415 O\n0.000000 0.264550 0.751971 O\n0.000000 0.661837 0.708715 O\n0.000000 0.210047 0.862344 O\n0.500000 0.280439 0.117985 O\n0.500000 0.137043 0.054651 O\n0.500000 0.242315 0.233850 O\n0.500000 0.719561 0.882015 O\n0.500000 0.211481 0.348992 O\n0.500000 0.862957 0.945349 O\n0.500000 0.194381 0.464285 O\n0.500000 0.763815 0.090123 O\n0.500000 0.162516 0.694565 O\n0.500000 0.859108 0.191822 O\n0.500000 0.837484 0.305435 O\n0.500000 0.180280 0.579612 O\n0.500000 0.140892 0.808178 O\n0.500000 0.819720 0.420388 O\n0.500000 0.236185 0.909877 O\n0.500000 0.805619 0.535715 O\n0.500000 0.757685 0.766150 O\n0.500000 0.788519 0.651008 O\n0.000000 0.789953 0.137656 O\n0.000000 0.638961 0.823865 O\n",
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{
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"is_magnetic": true,
"total_magnetization": 7.7599275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.282000Z",
"spacegroup": 8
}
]
}