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{
"id": "mp-752869",
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"structure_string": "Li8 V4 P8 O28\n1.0\n-6.640911 0.000000 0.000000\n2.628272 8.939840 0.000000\n-0.283532 -4.249059 -9.515869\nLi V P O\n8 4 8 28\ndirect\n0.050045 0.211575 0.519331 Li\n0.643848 0.076089 0.621072 Li\n0.599194 0.509170 0.973045 Li\n0.163090 0.108383 0.126713 Li\n0.167415 0.486639 0.031533 Li\n0.865184 0.892402 0.891506 Li\n0.346914 0.922923 0.378642 Li\n0.931600 0.829078 0.500105 Li\n0.364746 0.501694 0.739951 V\n0.723547 0.098202 0.225608 V\n0.282409 0.892616 0.771715 V\n0.625555 0.489887 0.251728 V\n0.076728 0.179411 0.797123 P\n0.698186 0.189205 0.945439 P\n0.557022 0.289132 0.461516 P\n0.121261 0.446460 0.297459 P\n0.868650 0.540829 0.698580 P\n0.437953 0.706516 0.532840 P\n0.309259 0.802469 0.052774 P\n0.927368 0.807643 0.196400 P\n0.100597 0.057927 0.855732 O\n0.568444 0.084895 0.803509 O\n0.279135 0.317565 0.820983 O\n0.961599 0.091961 0.647246 O\n0.028396 0.448162 0.689591 O\n0.928313 0.279565 0.905619 O\n0.630790 0.142361 0.456890 O\n0.037312 0.268635 0.283698 O\n0.359053 0.301343 0.536639 O\n0.380609 0.654206 0.960599 O\n0.538370 0.275162 0.309226 O\n0.695223 0.520638 0.795983 O\n0.741037 0.082877 0.015571 O\n0.248470 0.542476 0.454113 O\n0.743900 0.455752 0.540285 O\n0.269212 0.908586 0.982190 O\n0.287929 0.462706 0.193772 O\n0.457788 0.713770 0.682840 O\n0.620390 0.331935 0.037307 O\n0.633716 0.694779 0.455092 O\n0.965541 0.721410 0.724255 O\n0.367338 0.856499 0.543395 O\n0.082119 0.709391 0.092319 O\n0.955233 0.528188 0.295442 O\n0.037354 0.892566 0.346570 O\n0.720319 0.674020 0.170867 O\n0.439952 0.906321 0.194247 O\n0.910737 0.931796 0.137697 O\n",
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{
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"structure_string": "Sr4 La4 Eu4 Nb4 O24\n1.0\n8.596675 0.000000 0.000000\n0.000000 8.600782 0.000000\n0.000000 0.000000 8.582570\nSr La Eu Nb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.749713 0.749717 0.749863 La\n0.250287 0.250283 0.749863 La\n0.250287 0.749717 0.250137 La\n0.749713 0.250283 0.250137 La\n0.500000 0.000000 -0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250515 0.250677 0.249729 Nb\n0.749485 0.749323 0.249729 Nb\n0.749485 0.250677 0.750271 Nb\n0.250515 0.749323 0.750271 Nb\n0.021055 0.195666 0.293223 O\n0.978945 0.804334 0.293223 O\n0.978945 0.195666 0.706777 O\n0.021055 0.804334 0.706777 O\n0.293008 0.021069 0.195969 O\n0.293008 0.978931 0.804031 O\n0.706992 0.978931 0.195969 O\n0.706992 0.021069 0.804031 O\n0.197267 0.291439 0.021460 O\n0.802733 0.291439 0.978540 O\n0.197267 0.708561 0.978540 O\n0.802733 0.708561 0.021460 O\n0.478599 0.302256 0.208204 O\n0.521401 0.697744 0.208204 O\n0.521401 0.302256 0.791796 O\n0.478599 0.697744 0.791796 O\n0.208364 0.478339 0.302635 O\n0.208364 0.521661 0.697365 O\n0.791636 0.521661 0.302635 O\n0.791636 0.478339 0.697365 O\n0.302367 0.207982 0.478809 O\n0.697633 0.207982 0.521191 O\n0.302367 0.792018 0.521191 O\n0.697633 0.792018 0.478809 O\n",
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{
"id": "mp-760068",
"created_at": "2022-09-04T14:39:34.791101Z",
"structure_string": "Na32 Co8 O32\n1.0\n6.067364 0.000000 0.000000\n-0.002902 10.069360 0.000000\n-0.053020 -0.761001 17.833302\nNa Co O\n32 8 32\ndirect\n0.816715 0.861626 0.138601 Na\n0.666568 0.851699 0.639244 Na\n0.358934 0.796407 0.859864 Na\n0.491968 0.728512 0.389505 Na\n0.426313 0.760500 0.217926 Na\n0.062299 0.748452 0.712687 Na\n0.597543 0.671011 0.995575 Na\n0.938096 0.685773 0.497231 Na\n0.657422 0.609367 0.764661 Na\n0.885112 0.632102 0.262959 Na\n0.138690 0.647044 0.081556 Na\n0.377893 0.627513 0.586153 Na\n0.932206 0.452199 0.943611 Na\n0.577287 0.437357 0.443409 Na\n0.130634 0.405173 0.744001 Na\n0.381333 0.410324 0.245398 Na\n0.408161 0.348169 0.996287 Na\n0.089503 0.330713 0.493155 Na\n0.901512 0.316651 0.315124 Na\n0.609474 0.312349 0.820942 Na\n0.444399 0.301020 0.625916 Na\n0.059239 0.311428 0.125852 Na\n0.910905 0.194496 0.632924 Na\n0.589891 0.202091 0.134907 Na\n0.410244 0.158545 0.326310 Na\n0.081960 0.152055 0.825174 Na\n0.591535 0.084726 0.496039 Na\n0.912955 0.095249 0.993601 Na\n0.991819 0.025460 0.259573 Na\n0.546008 0.044648 0.754153 Na\n0.411937 0.024648 0.952024 Na\n0.102054 0.986698 0.453392 Na\n0.815081 0.929968 0.865186 Co\n0.687595 0.947696 0.363479 Co\n0.330992 0.523577 0.875174 Co\n0.168366 0.527940 0.378632 Co\n0.848492 0.467312 0.621325 Co\n0.660841 0.476507 0.122426 Co\n0.303984 0.040630 0.624901 Co\n0.189944 0.051059 0.125987 Co\n0.104370 0.955519 0.883153 O\n0.395320 0.959573 0.378882 O\n0.734373 0.845746 0.776800 O\n0.742736 0.850072 0.277501 O\n0.785892 0.871170 0.446979 O\n0.667966 0.864464 0.941659 O\n0.262569 0.863910 0.626141 O\n0.227440 0.874859 0.132674 O\n0.765552 0.639604 0.620095 O\n0.754841 0.646147 0.119265 O\n0.228994 0.602561 0.959056 O\n0.292371 0.598415 0.462948 O\n0.263530 0.612388 0.297884 O\n0.267706 0.608896 0.789899 O\n0.625975 0.516624 0.884780 O\n0.872428 0.529442 0.385157 O\n0.144307 0.450649 0.616706 O\n0.363082 0.464369 0.118613 O\n0.755598 0.392185 0.707724 O\n0.754861 0.400239 0.207625 O\n0.767674 0.369375 0.046233 O\n0.734303 0.359391 0.546895 O\n0.227313 0.352154 0.868592 O\n0.264672 0.355091 0.370304 O\n0.793470 0.117353 0.361544 O\n0.710667 0.106769 0.864795 O\n0.206887 0.131127 0.545693 O\n0.288050 0.144578 0.047791 O\n0.276337 0.154283 0.208062 O\n0.219224 0.142902 0.707141 O\n0.602659 0.067959 0.625658 O\n0.892924 0.074958 0.124770 O\n",
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"formula_full": "Na32 Co8 O32",
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{
"id": "mp-1204655",
"created_at": "2022-09-04T14:45:55.467153Z",
"structure_string": "Sr16 Sb16 Se48\n1.0\n4.210294 0.000000 0.000000\n0.000000 15.852011 0.000000\n0.000000 0.000000 33.670018\nSr Sb Se\n16 16 48\ndirect\n0.750075 0.813554 0.174905 Sr\n0.250075 0.686446 0.825095 Sr\n0.749925 0.186446 0.674905 Sr\n0.249925 0.313554 0.325095 Sr\n0.253576 0.384244 0.452353 Sr\n0.753576 0.115756 0.547647 Sr\n0.246424 0.615756 0.952353 Sr\n0.746424 0.884244 0.047647 Sr\n0.770194 0.031198 0.424032 Sr\n0.270194 0.468802 0.575968 Sr\n0.729806 0.968802 0.924032 Sr\n0.229806 0.531198 0.075968 Sr\n0.246431 0.456501 0.205178 Sr\n0.746431 0.043499 0.794822 Sr\n0.253569 0.543499 0.705178 Sr\n0.753569 0.956501 0.294822 Sr\n0.271803 0.199859 0.891307 Sb\n0.771803 0.300141 0.108693 Sb\n0.228197 0.800141 0.391307 Sb\n0.728197 0.699859 0.608693 Sb\n0.270412 0.128823 0.014688 Sb\n0.770412 0.371177 0.985312 Sb\n0.229588 0.871177 0.514688 Sb\n0.729588 0.628823 0.485312 Sb\n0.761250 0.203716 0.224831 Sb\n0.261250 0.296284 0.775169 Sb\n0.738750 0.796284 0.724831 Sb\n0.238750 0.703716 0.275169 Sb\n0.256345 0.053430 0.136239 Sb\n0.756345 0.446570 0.863761 Sb\n0.243655 0.946570 0.636239 Sb\n0.743655 0.553430 0.363761 Sb\n0.224555 0.255783 0.164874 Se\n0.724555 0.244217 0.835126 Se\n0.275445 0.744217 0.664874 Se\n0.775445 0.755783 0.335126 Se\n0.742333 0.103396 0.069370 Se\n0.242333 0.396604 0.930630 Se\n0.757667 0.896604 0.569370 Se\n0.257667 0.603396 0.430630 Se\n0.725745 0.168420 0.950352 Se\n0.225745 0.331580 0.049648 Se\n0.774255 0.831580 0.450352 Se\n0.274255 0.668420 0.549648 Se\n0.737402 0.227754 0.463844 Se\n0.237402 0.272246 0.536156 Se\n0.762598 0.772246 0.963844 Se\n0.262598 0.727754 0.036156 Se\n0.244703 0.894658 0.116048 Se\n0.744703 0.605342 0.883952 Se\n0.255297 0.105342 0.616048 Se\n0.755297 0.394658 0.383952 Se\n0.258282 0.028929 0.492419 Se\n0.758282 0.471071 0.507581 Se\n0.241718 0.971071 0.992419 Se\n0.741718 0.528929 0.007581 Se\n0.254661 0.526673 0.312637 Se\n0.754661 0.973327 0.687363 Se\n0.245339 0.473327 0.812637 Se\n0.745339 0.026673 0.187363 Se\n0.255874 0.957235 0.364353 Se\n0.755874 0.542765 0.635647 Se\n0.244126 0.042765 0.864353 Se\n0.744126 0.457235 0.135647 Se\n0.746285 0.165476 0.352129 Se\n0.246285 0.334524 0.647871 Se\n0.753715 0.834524 0.852129 Se\n0.253715 0.665476 0.147871 Se\n0.249524 0.859657 0.241793 Se\n0.749524 0.640343 0.758207 Se\n0.250476 0.140343 0.741793 Se\n0.750476 0.359657 0.258207 Se\n0.207286 0.140088 0.273312 Se\n0.707286 0.359912 0.726688 Se\n0.292714 0.859912 0.773312 Se\n0.792714 0.640088 0.226688 Se\n0.369636 0.193999 0.407767 Se\n0.869636 0.306001 0.592233 Se\n0.130364 0.806001 0.907767 Se\n0.630364 0.693999 0.092233 Se\n",
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{
"id": "mp-1214697",
"created_at": "2022-09-04T14:41:04.454942Z",
"structure_string": "Ba8 Yb8 Cu4 Pt4 O32\n1.0\n5.664448 0.000000 0.000000\n0.000000 10.338445 0.000000\n0.000000 0.000000 13.318612\nBa Yb Cu Pt O\n8 8 4 4 32\ndirect\n0.250000 0.399029 0.422919 Ba\n0.750000 0.600971 0.577081 Ba\n0.750000 0.899029 0.077081 Ba\n0.250000 0.100971 0.922919 Ba\n0.250000 0.681862 0.204303 Ba\n0.750000 0.318138 0.795697 Ba\n0.750000 0.181862 0.295697 Ba\n0.250000 0.818138 0.704303 Ba\n0.250000 0.016991 0.418708 Yb\n0.750000 0.983009 0.581292 Yb\n0.750000 0.516991 0.081292 Yb\n0.250000 0.483009 0.918708 Yb\n0.250000 0.314846 0.139844 Yb\n0.750000 0.685154 0.860156 Yb\n0.750000 0.814846 0.360156 Yb\n0.250000 0.185154 0.639844 Yb\n0.250000 0.741192 0.449848 Cu\n0.750000 0.258808 0.550152 Cu\n0.750000 0.241192 0.050152 Cu\n0.250000 0.758808 0.949848 Cu\n0.250000 0.036460 0.194600 Pt\n0.750000 0.963540 0.805400 Pt\n0.750000 0.536460 0.305400 Pt\n0.250000 0.463540 0.694600 Pt\n0.250000 0.185274 0.292626 O\n0.750000 0.814726 0.707374 O\n0.750000 0.685274 0.207374 O\n0.250000 0.314726 0.792626 O\n0.510395 0.447024 0.221746 O\n0.489605 0.552976 0.778254 O\n0.489605 0.947024 0.278254 O\n0.010395 0.552976 0.778254 O\n0.510395 0.052976 0.721746 O\n0.989605 0.447024 0.221746 O\n0.989605 0.052976 0.721746 O\n0.010395 0.947024 0.278254 O\n0.996719 0.136527 0.110167 O\n0.003281 0.863473 0.889833 O\n0.003281 0.636527 0.389833 O\n0.496719 0.863473 0.889833 O\n0.996719 0.363473 0.610167 O\n0.503281 0.136527 0.110167 O\n0.503281 0.363473 0.610167 O\n0.496719 0.636527 0.389833 O\n0.518675 0.354315 0.003476 O\n0.481325 0.645685 0.996524 O\n0.481325 0.854315 0.496524 O\n0.018675 0.645685 0.996524 O\n0.518675 0.145685 0.503476 O\n0.981325 0.354315 0.003476 O\n0.981325 0.145685 0.503476 O\n0.018675 0.854315 0.496524 O\n0.250000 0.602137 0.592076 O\n0.750000 0.397863 0.407924 O\n0.750000 0.102137 0.907924 O\n0.250000 0.897863 0.092076 O\n",
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},
{
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"energy_per_atom": -6.930553833653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.15279935,
"band_gap": 0.2860999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.510000Z",
"spacegroup": 78
},
{
"id": "mp-776578",
"created_at": "2022-09-04T14:41:55.539525Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.234977 0.000000 0.000000\n-2.508029 7.059534 0.000000\n-0.523670 -1.426261 14.864901\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.936478 0.018075 0.205432 Li\n0.730933 0.649525 0.461450 Li\n0.397282 0.318586 0.127860 Li\n0.602718 0.681414 0.872140 Li\n0.269067 0.350475 0.538550 Li\n0.063522 0.981925 0.794568 Li\n0.000000 0.000000 0.000000 Mn\n0.666806 0.166380 0.666642 Mn\n0.333194 0.833620 0.333358 Mn\n0.000000 0.500000 0.000000 V\n0.666849 0.666625 0.666552 V\n0.333151 0.333375 0.333448 V\n0.894303 0.451742 0.213616 P\n0.769980 0.214175 0.453867 P\n0.557823 0.117624 0.880716 P\n0.442177 0.882376 0.119284 P\n0.230020 0.785825 0.546133 P\n0.105697 0.548258 0.786384 P\n0.986185 0.346614 0.736973 O\n0.859224 0.209821 0.554489 O\n0.758389 0.001839 0.888802 O\n0.652354 0.013159 0.404113 O\n0.806299 0.459087 0.114082 O\n0.954131 0.672676 0.582784 O\n0.906430 0.662704 0.779719 O\n0.619102 0.337352 0.250637 O\n0.674345 0.316468 0.928987 O\n0.572032 0.329081 0.447100 O\n0.473014 0.119842 0.779688 O\n0.720069 0.998963 0.082882 O\n0.279931 0.001037 0.917118 O\n0.526986 0.880158 0.220312 O\n0.427968 0.670919 0.552900 O\n0.325655 0.683532 0.071013 O\n0.380898 0.662648 0.749363 O\n0.093570 0.337296 0.220281 O\n0.045869 0.327324 0.417216 O\n0.193701 0.540913 0.885918 O\n0.347646 0.986842 0.595887 O\n0.241611 0.998161 0.111198 O\n0.140776 0.790179 0.445511 O\n0.013815 0.653386 0.263027 O\n0.839264 0.703532 0.974701 F\n0.825809 0.945973 0.692067 F\n0.508086 0.387492 0.641505 F\n0.491914 0.612508 0.358495 F\n0.174191 0.054027 0.307933 F\n0.160736 0.296468 0.025299 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1529969656212797,
"density_atomic": 0.08737524450871345,
"volume": 549.3546858711592,
"volume_molar": 6.892273428086882,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.37498218,
"energy_per_atom": -7.50781212875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.01098218,
"band_gap": 0.3107,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.144000Z",
"spacegroup": 2
}
]
}