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{
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{
"id": "mp-764927",
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"structure_string": "Li12 Cr3 P9 O36\n1.0\n6.990174 0.000000 0.000000\n-1.789311 7.408614 0.000000\n-0.022566 -0.977693 13.458519\nLi Cr P O\n12 3 9 36\ndirect\n0.054948 0.782595 0.383606 Li\n0.092607 0.802600 0.889808 Li\n0.585762 0.791339 0.388572 Li\n0.565008 0.817431 0.893265 Li\n0.247509 0.511060 0.000593 Li\n0.238095 0.515464 0.499999 Li\n0.766919 0.484103 0.501034 Li\n0.747604 0.471832 0.000998 Li\n0.417850 0.189599 0.114483 Li\n0.418318 0.183856 0.624584 Li\n0.922955 0.198768 0.112864 Li\n0.922299 0.197724 0.612886 Li\n0.731261 0.401083 0.264873 Cr\n0.730980 0.397477 0.769308 Cr\n0.396233 0.175179 0.388078 Cr\n0.050409 0.833818 0.112512 P\n0.049783 0.833118 0.612669 P\n0.616709 0.823631 0.113274 P\n0.616454 0.823974 0.613306 P\n0.275880 0.617835 0.225347 P\n0.277408 0.618743 0.725886 P\n0.385070 0.175229 0.886625 P\n0.938466 0.158191 0.388300 P\n0.945190 0.159370 0.887893 P\n0.397668 0.961611 0.389939 O\n0.376053 0.976587 0.890660 O\n0.862714 0.956861 0.398550 O\n0.867769 0.958335 0.894418 O\n0.142731 0.765354 0.208807 O\n0.064219 0.708345 0.022510 O\n0.142275 0.763517 0.707960 O\n0.060212 0.706975 0.522006 O\n0.827377 0.798520 0.149638 O\n0.544482 0.698545 0.022123 O\n0.498006 0.740859 0.209994 O\n0.827406 0.798616 0.649425 O\n0.544356 0.698294 0.522561 O\n0.497992 0.742572 0.709959 O\n0.262839 0.595079 0.334740 O\n0.266987 0.598135 0.835439 O\n0.226859 0.463222 0.147587 O\n0.227838 0.462202 0.649091 O\n0.782297 0.572736 0.350577 O\n0.782697 0.568766 0.852058 O\n0.763014 0.422350 0.145381 O\n0.744740 0.419932 0.649339 O\n0.482492 0.279309 0.273598 O\n0.468175 0.307723 0.490720 O\n0.156354 0.197857 0.352833 O\n0.485463 0.253288 0.788217 O\n0.463223 0.299393 0.978082 O\n0.171657 0.198963 0.859218 O\n0.924203 0.287299 0.478483 O\n0.838210 0.213118 0.293951 O\n0.928382 0.286961 0.977362 O\n0.865714 0.223511 0.790418 O\n0.130416 0.034469 0.109496 O\n0.132532 0.033399 0.609883 O\n0.624303 0.021327 0.111556 O\n0.624629 0.021955 0.612658 O\n",
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"formula_full": "Li12 Cr3 P9 O36",
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"spacegroup": 1
},
{
"id": "mp-758865",
"created_at": "2022-09-04T14:47:40.217180Z",
"structure_string": "Li4 Fe2 P8 O24\n1.0\n5.817968 0.020514 4.236903\n-2.940866 6.667196 0.131742\n-9.100769 -0.813174 5.752794\nLi Fe P O\n4 2 8 24\ndirect\n0.604626 0.441550 0.326038 Li\n0.104682 0.441507 0.826068 Li\n0.395440 0.558517 0.673950 Li\n0.895312 0.558472 0.173935 Li\n0.500117 0.000145 0.499969 Fe\n0.999985 0.999991 0.000051 Fe\n0.374946 0.793178 0.162628 P\n0.875161 0.793376 0.662744 P\n0.625007 0.206760 0.837378 P\n0.124817 0.206661 0.337210 P\n0.512183 0.775752 0.928139 P\n0.012238 0.775776 0.428068 P\n0.487768 0.224125 0.071889 P\n0.987856 0.224316 0.571938 P\n0.469933 0.658889 0.284010 O\n0.970123 0.659128 0.784132 O\n0.529954 0.341018 0.715987 O\n0.029852 0.340889 0.215833 O\n0.514569 0.015344 0.172314 O\n0.014709 0.015574 0.672432 O\n0.485484 0.984559 0.827712 O\n0.985285 0.984442 0.327535 O\n0.847704 0.201779 0.866338 O\n0.347503 0.201620 0.366188 O\n0.152267 0.798226 0.133695 O\n0.652493 0.798432 0.633750 O\n0.379358 0.755651 0.023882 O\n0.879902 0.755897 0.524054 O\n0.620531 0.244297 0.976115 O\n0.120112 0.244147 0.475912 O\n0.262013 0.205292 0.989766 O\n0.762026 0.205683 0.490100 O\n0.737950 0.794571 0.010313 O\n0.238039 0.794456 0.509909 O\n0.594546 0.382262 0.153573 O\n0.095013 0.382486 0.653547 O\n0.405405 0.617662 0.846449 O\n0.905092 0.617569 0.346450 O\n",
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"elements": [
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],
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"density": 2.606632329911308,
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"formula_full": "Li4 Fe2 P8 O24",
"formula_reduced": "Li2Fe(PO3)4",
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"total_magnetization": 4e-07,
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"updated_at": "2021-11-28T01:38:18.777000Z",
"spacegroup": 2
},
{
"id": "mp-1199298",
"created_at": "2022-09-04T14:44:28.873925Z",
"structure_string": "Cu4 H24 C12 S4 Br12 N12\n1.0\n-6.219133 0.000000 0.377036\n0.191625 0.000000 -12.759360\n0.000000 -13.480865 0.000000\nCu H C S Br N\n4 24 12 4 12 12\ndirect\n0.245833 0.040922 0.935671 Cu\n0.745833 0.540922 0.564329 Cu\n0.754167 0.959078 0.064329 Cu\n0.254167 0.459078 0.435671 Cu\n0.642040 0.253121 0.226049 H\n0.142040 0.753121 0.273951 H\n0.357960 0.746879 0.773951 H\n0.857960 0.246879 0.726049 H\n0.817268 0.356284 0.257018 H\n0.317268 0.856284 0.242982 H\n0.182732 0.643716 0.742982 H\n0.682732 0.143716 0.757018 H\n0.819879 0.301433 0.144272 H\n0.319879 0.801433 0.355728 H\n0.180121 0.698567 0.855728 H\n0.680121 0.198567 0.644272 H\n0.094704 0.591013 0.026544 H\n0.594704 0.091013 0.473456 H\n0.905296 0.408987 0.973456 H\n0.405296 0.908987 0.526544 H\n0.282793 0.676027 0.095486 H\n0.782793 0.176027 0.404514 H\n0.717207 0.323973 0.904514 H\n0.217207 0.823973 0.595486 H\n0.059592 0.606323 0.155700 H\n0.559592 0.106323 0.344300 H\n0.940408 0.393677 0.844300 H\n0.440408 0.893677 0.655700 H\n0.312706 0.511709 0.114781 C\n0.812706 0.011709 0.385219 C\n0.687294 0.488291 0.885219 C\n0.187294 0.988291 0.614781 C\n0.555749 0.389256 0.162485 C\n0.055749 0.889256 0.337515 C\n0.444251 0.610744 0.837515 C\n0.944251 0.110744 0.662485 C\n0.181318 0.601982 0.096968 C\n0.681318 0.101982 0.403032 C\n0.818682 0.398018 0.903032 C\n0.318682 0.898018 0.596968 C\n0.532182 0.517753 0.195014 S\n0.032182 0.017753 0.304986 S\n0.467818 0.482247 0.804986 S\n0.967818 0.982247 0.695014 S\n0.518674 0.941400 0.858854 Br\n0.018674 0.441400 0.641146 Br\n0.481326 0.058600 0.141146 Br\n0.981326 0.558600 0.358854 Br\n0.945705 0.125316 0.012152 Br\n0.445705 0.625316 0.487848 Br\n0.054295 0.874684 0.987848 Br\n0.554295 0.374684 0.512152 Br\n0.353108 0.199781 0.845516 Br\n0.853108 0.699781 0.654484 Br\n0.646892 0.800219 0.154484 Br\n0.146892 0.300219 0.345516 Br\n0.274618 0.419424 0.071963 N\n0.774618 0.919424 0.428037 N\n0.725382 0.580576 0.928037 N\n0.225382 0.080576 0.571963 N\n0.415965 0.348823 0.099194 N\n0.915965 0.848823 0.400806 N\n0.584035 0.651177 0.900806 N\n0.084035 0.151177 0.599194 N\n0.718657 0.323035 0.200464 N\n0.218657 0.823035 0.299536 N\n0.281343 0.676965 0.799536 N\n0.781343 0.176965 0.700464 N\n",
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"elements": [
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"H",
"C",
"S",
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],
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"formula_full": "Cu4 H24 C12 S4 Br12 N12",
"formula_reduced": "CuH6C3S(BrN)3",
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"energy": -364.0270642,
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"spacegroup": 14
},
{
"id": "mp-1212631",
"created_at": "2022-09-04T14:45:24.460172Z",
"structure_string": "Ga1 S2 N1 O8\n1.0\n2.438062 -4.222847 0.000000\n2.438062 4.222847 0.000000\n0.000000 0.000000 8.534148\nGa S N O\n1 2 1 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.205108 S\n0.666667 0.333333 0.794892 S\n0.000000 0.000000 0.500000 N\n0.082032 0.352261 0.144574 O\n0.647739 0.729771 0.144574 O\n0.352261 0.082032 0.855426 O\n0.270229 0.917968 0.144574 O\n0.729771 0.647739 0.855426 O\n0.917968 0.270229 0.855426 O\n0.333333 0.666667 0.375192 O\n0.666667 0.333333 0.624808 O\n",
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],
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"density": 2.606690938501115,
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"formula_full": "Ga1 S2 N1 O8",
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"spacegroup": 150
},
{
"id": "mp-756805",
"created_at": "2022-09-04T14:42:08.370341Z",
"structure_string": "V3 Ni1 O8\n1.0\n5.392429 0.000000 0.000000\n0.013414 5.651705 0.000000\n0.091960 0.136154 7.096578\nV Ni O\n3 1 8\ndirect\n0.008464 0.923821 0.877986 V\n0.500020 0.576505 0.371817 V\n0.997459 0.427555 0.628668 V\n0.497528 0.085575 0.124363 Ni\n0.315826 0.946824 0.919166 O\n0.435570 0.866401 0.333664 O\n0.924547 0.622951 0.819264 O\n0.822630 0.534693 0.429110 O\n0.323521 0.462975 0.571060 O\n0.437750 0.418483 0.177329 O\n0.939645 0.117957 0.679899 O\n0.845440 0.016260 0.067678 O\n",
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{
"id": "mp-1176863",
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"structure_string": "Li14 V6 P16 O58\n1.0\n-9.805868 0.000000 0.000000\n4.891676 8.528694 0.000000\n-0.018825 -0.039827 -13.911341\nLi V P O\n14 6 16 58\ndirect\n0.766571 0.668761 0.561610 Li\n0.900630 0.240073 0.559220 Li\n0.672339 0.338501 0.886448 Li\n0.766847 0.092853 0.064435 Li\n0.315315 0.220990 0.061236 Li\n0.668941 0.904713 0.439013 Li\n0.334968 0.094937 0.561719 Li\n0.227839 0.905037 0.937686 Li\n0.344333 0.674452 0.113890 Li\n0.096639 0.767245 0.434020 Li\n0.244071 0.344258 0.440549 Li\n0.092558 0.325403 0.942245 Li\n0.900957 0.900866 0.979240 Li\n0.008578 0.011917 0.498079 Li\n0.564494 0.998186 0.252730 V\n0.436689 0.001759 0.751017 V\n0.566383 0.569805 0.749202 V\n0.439189 0.438079 0.248944 V\n0.997299 0.565290 0.249406 V\n0.003113 0.440287 0.749477 V\n0.909601 0.691378 0.835946 P\n0.771881 0.688069 0.345294 P\n0.918324 0.229027 0.344743 P\n0.667640 0.333672 0.128537 P\n0.669847 0.335381 0.628211 P\n0.780405 0.093088 0.846447 P\n0.691205 0.917265 0.658531 P\n0.320300 0.232635 0.845077 P\n0.690450 0.774621 0.157165 P\n0.311711 0.088776 0.342719 P\n0.223558 0.905055 0.157682 P\n0.331345 0.660738 0.372551 P\n0.331944 0.666176 0.872196 P\n0.085950 0.772396 0.650813 P\n0.226946 0.311918 0.658316 P\n0.091035 0.319751 0.158262 P\n0.000006 0.770755 0.559641 O\n0.917133 0.666622 0.342816 O\n0.780938 0.763561 0.075126 O\n0.739295 0.661334 0.836845 O\n0.900606 0.529353 0.831543 O\n0.811972 0.477618 0.175727 O\n0.918077 0.384143 0.332957 O\n0.995026 0.240950 0.069818 O\n0.926997 0.259184 0.842168 O\n0.678641 0.491900 0.663916 O\n0.617993 0.530483 0.333857 O\n0.813979 0.328604 0.677937 O\n0.664190 0.341187 0.020899 O\n0.688882 0.332632 0.521711 O\n0.667531 0.184087 0.162743 O\n0.486212 0.374654 0.826086 O\n0.515690 0.332435 0.170429 O\n0.754138 0.084972 0.345547 O\n0.794355 0.001378 0.753427 O\n0.788923 0.004808 0.570697 O\n0.788981 0.010212 0.935404 O\n0.632473 0.108966 0.837984 O\n0.514544 0.194185 0.666778 O\n0.669257 0.919297 0.156006 O\n0.467313 0.091232 0.336015 O\n0.332089 0.254867 0.341353 O\n0.786996 0.796278 0.256202 O\n0.774831 0.776331 0.435951 O\n0.223516 0.218182 0.570375 O\n0.670022 0.749926 0.659050 O\n0.534785 0.913132 0.665671 O\n0.331996 0.083460 0.846969 O\n0.486828 0.807727 0.339886 O\n0.368819 0.884646 0.168985 O\n0.229117 0.993919 0.067590 O\n0.213238 0.001297 0.430526 O\n0.209962 0.002768 0.247411 O\n0.248836 0.918090 0.655605 O\n0.476740 0.669041 0.825101 O\n0.522967 0.627024 0.170301 O\n0.324843 0.813479 0.840340 O\n0.320428 0.644997 0.979496 O\n0.321275 0.632855 0.478633 O\n0.187990 0.674753 0.332822 O\n0.384585 0.466327 0.668801 O\n0.324387 0.511138 0.321749 O\n0.075961 0.742178 0.162957 O\n0.984348 0.785403 0.738007 O\n0.003389 0.796077 0.917572 O\n0.090604 0.619840 0.665904 O\n0.182020 0.516757 0.827287 O\n0.113153 0.485926 0.174394 O\n0.254526 0.334078 0.153967 O\n0.242749 0.250911 0.934200 O\n0.208632 0.212649 0.754109 O\n0.084286 0.336732 0.656664 O\n0.009865 0.227750 0.433062 O\n0.005834 0.211755 0.250320 O\n",
"nsites": 94,
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],
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"formula_full": "Li14 V6 P16 O58",
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"energy": -707.21678884,
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},
{
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0.800711 Se\n0.500992 0.866871 0.199289 Se\n0.501139 0.354351 0.186228 Se\n0.001139 0.145649 0.813772 Se\n0.498861 0.645649 0.813772 Se\n0.998861 0.854351 0.186228 Se\n0.793843 0.240856 0.074162 Se\n0.293843 0.259144 0.925838 Se\n0.206157 0.759144 0.925838 Se\n0.706157 0.740856 0.074162 Se\n0.257654 0.847948 0.324827 Se\n0.757654 0.652052 0.675173 Se\n0.742346 0.152052 0.675173 Se\n0.242346 0.347948 0.324827 Se\n0.452843 0.846346 0.452685 Se\n0.952843 0.653654 0.547315 Se\n0.547157 0.153654 0.547315 Se\n0.047157 0.346346 0.452685 Se\n0.956476 0.857674 0.440608 Se\n0.456476 0.642326 0.559392 Se\n0.043524 0.142326 0.559392 Se\n0.543524 0.357674 0.440608 Se\n0.443268 0.662629 0.306852 Se\n0.943268 0.837371 0.693148 Se\n0.556732 0.337371 0.693148 Se\n0.056732 0.162629 0.306852 Se\n0.176273 0.666961 0.425870 Se\n0.676273 0.833039 0.574130 Se\n0.823727 0.333039 0.574130 Se\n0.323727 0.166961 0.425870 Se\n0.943412 0.675166 0.307803 Se\n0.443412 0.824834 0.692197 Se\n0.056588 0.324834 0.692197 Se\n0.556588 0.175166 0.307803 Se\n0.745413 0.274228 0.909430 O\n0.245413 0.225772 0.090570 O\n0.254587 0.725772 0.090570 O\n0.754587 0.774228 0.909430 O\n0.473247 0.698822 0.191754 O\n0.973247 0.801178 0.808246 O\n0.526753 0.301178 0.808246 O\n0.026753 0.198822 0.191754 O\n0.188971 0.563462 0.187759 O\n0.688971 0.936538 0.812241 O\n0.811029 0.436538 0.812241 O\n0.311029 0.063462 0.187759 O\n0.459760 0.572167 0.070584 O\n0.959760 0.927833 0.929416 O\n0.540240 0.427833 0.929416 O\n0.040240 0.072167 0.070584 O\n0.966404 0.579642 0.068775 O\n0.466404 0.920358 0.931225 O\n0.033596 0.420358 0.931225 O\n0.533596 0.079642 0.068775 O\n0.963070 0.697892 0.189218 O\n0.463070 0.802108 0.810782 O\n0.036930 0.302108 0.810782 O\n0.536930 0.197892 0.189218 O\n0.722112 0.636670 0.409802 O\n0.222112 0.863330 0.590198 O\n0.277888 0.363330 0.590198 O\n0.777888 0.136670 0.409802 O\n0.786263 0.874743 0.312158 O\n0.286263 0.625257 0.687842 O\n0.213737 0.125257 0.687842 O\n0.713737 0.374743 0.312158 O\n0.042402 0.002543 0.306939 O\n0.542402 0.497457 0.693061 O\n0.957598 0.997457 0.693061 O\n0.457598 0.502543 0.306939 O\n0.038549 0.012098 0.430823 O\n0.538549 0.487902 0.569177 O\n0.961451 0.987902 0.569177 O\n0.461451 0.512098 0.430823 O\n0.536555 0.013983 0.311100 O\n0.036555 0.486017 0.688900 O\n0.463445 0.986017 0.688900 O\n0.963445 0.513983 0.311100 O\n0.541073 0.000068 0.428931 O\n0.041073 0.499932 0.571069 O\n0.458927 -0.000068 0.571069 O\n0.958927 0.500068 0.428931 O\n",
"nsites": 240,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"Se",
"O"
],
"chemical_system": "H-Na-O-P-Se",
"density": 2.6070660072609053,
"density_atomic": 0.06401607243018445,
"volume": 3749.0584924862824,
"volume_molar": 9.407232483010748,
"formula_full": "Na32 P16 H96 Se48 O48",
"formula_reduced": "Na2PH6(SeO)3",
"formula_anonymous": "AB2C3D3E6",
"energy": -1132.98055993,
"energy_per_atom": -4.720752333041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.34855993,
"band_gap": 1.4031000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.253000Z",
"spacegroup": 14
}
]
}