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"results": [
{
"id": "mp-1196541",
"created_at": "2022-09-04T14:40:11.440898Z",
"structure_string": "K20 Li2 Zr12 H8 O4 F70\n1.0\n7.661713 0.000000 0.000000\n0.000000 11.245528 0.000000\n-2.669702 0.000000 20.653114\nK Li Zr H O F\n20 2 12 8 4 70\ndirect\n0.255454 0.669419 0.007508 K\n0.744546 0.169419 0.992492 K\n0.884635 0.671889 0.283783 K\n0.115365 0.171889 0.716217 K\n0.220572 0.688604 0.456659 K\n0.779428 0.188604 0.543341 K\n0.713386 0.671698 0.734211 K\n0.286614 0.171698 0.265789 K\n0.794447 0.821860 0.050609 K\n0.205553 0.321860 0.949391 K\n0.494048 0.866461 0.878232 K\n0.505952 0.366461 0.121768 K\n0.173482 0.822416 0.712376 K\n0.826518 0.322416 0.287624 K\n0.807400 0.842144 0.553291 K\n0.192600 0.342144 0.446709 K\n0.538910 0.881550 0.368941 K\n0.461090 0.381550 0.631059 K\n0.233003 0.824614 0.192006 K\n0.766997 0.324614 0.807994 K\n0.986538 0.669889 0.870363 Li\n0.013462 0.169889 0.129637 Li\n0.010961 0.469118 0.128328 Zr\n0.989039 0.969118 0.871672 Zr\n0.700088 0.526794 0.946840 Zr\n0.299912 0.026794 0.053160 Zr\n0.276909 0.518361 0.798725 Zr\n0.723091 0.018361 0.201275 Zr\n0.376736 0.529051 0.298555 Zr\n0.623264 0.029051 0.701445 Zr\n0.002268 0.506892 0.605966 Zr\n0.997732 0.006892 0.394034 Zr\n0.706623 0.516363 0.447982 Zr\n0.293377 0.016363 0.552018 Zr\n0.440041 0.730458 0.601709 H\n0.559959 0.230458 0.398291 H\n0.535063 0.621653 0.574003 H\n0.464937 0.121653 0.425997 H\n0.529100 0.648403 0.162308 H\n0.470900 0.148403 0.837692 H\n0.637480 0.614024 0.106213 H\n0.362520 0.114024 0.893787 H\n0.548490 0.682303 0.607785 O\n0.451510 0.182303 0.392215 O\n0.528678 0.652034 0.114683 O\n0.471322 0.152034 0.885317 O\n0.804222 0.524710 0.051279 F\n0.195778 0.024710 0.948721 F\n0.197900 0.538594 0.209815 F\n0.802100 0.038594 0.790185 F\n0.176556 0.458776 0.059280 F\n0.823444 0.958776 0.940720 F\n0.832625 0.490949 0.193726 F\n0.167375 0.990949 0.806274 F\n0.157168 0.324735 0.167305 F\n0.842832 0.824735 0.832695 F\n0.858499 0.318206 0.101420 F\n0.141501 0.818206 0.898580 F\n0.026032 0.652326 0.120282 F\n0.973968 0.152326 0.879718 F\n0.487546 0.465484 0.873662 F\n0.512454 0.965484 0.126338 F\n0.557330 0.677852 0.956354 F\n0.442670 0.177852 0.043646 F\n0.839880 0.373659 0.939383 F\n0.160120 0.873659 0.060617 F\n0.523454 0.435246 0.994964 F\n0.476546 0.935246 0.005036 F\n0.910265 0.646791 0.960740 F\n0.089735 0.146791 0.039260 F\n0.774292 0.560485 0.854881 F\n0.225708 0.060485 0.145119 F\n0.188701 0.518285 0.692964 F\n0.811299 0.018285 0.307036 F\n0.407536 0.675029 0.793194 F\n0.592464 0.175029 0.206806 F\n0.139344 0.361353 0.797275 F\n0.860656 0.861353 0.202725 F\n0.473591 0.440197 0.752699 F\n0.526409 0.940197 0.247301 F\n0.188673 0.545526 0.888480 F\n0.811327 0.045526 0.111520 F\n0.057252 0.630660 0.781926 F\n0.942748 0.130660 0.218074 F\n0.651105 0.553514 0.342011 F\n0.348895 0.053514 0.657989 F\n0.417060 0.494010 0.401143 F\n0.582940 0.994010 0.598857 F\n0.254951 0.681649 0.325343 F\n0.745049 0.181649 0.674657 F\n0.485608 0.386372 0.260346 F\n0.514392 0.886372 0.739654 F\n0.493024 0.648551 0.240107 F\n0.506976 0.148551 0.759893 F\n0.167686 0.424615 0.315088 F\n0.832314 0.924615 0.684912 F\n0.851153 0.612564 0.529327 F\n0.148847 0.112564 0.470673 F\n0.897276 0.403323 0.520256 F\n0.102724 0.903323 0.479744 F\n0.796668 0.462128 0.653480 F\n0.203332 0.962128 0.346520 F\n0.212909 0.536130 0.556561 F\n0.787091 0.036130 0.443439 F\n0.981647 0.677572 0.638606 F\n0.018353 0.177572 0.361394 F\n0.097316 0.336003 0.623369 F\n0.902684 0.836003 0.376631 F\n0.947078 0.545436 0.417163 F\n0.052922 0.045436 0.582837 F\n0.563994 0.464396 0.519920 F\n0.436006 0.964396 0.480080 F\n0.708357 0.346917 0.409767 F\n0.291643 0.846917 0.590233 F\n0.596176 0.684251 0.445920 F\n0.403824 0.184251 0.554080 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"K",
"Li",
"Zr",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Li-O-Zr",
"density": 3.072427719716823,
"density_atomic": 0.06518785877689659,
"volume": 1779.4724688995598,
"volume_molar": 9.238132488153338,
"formula_full": "K20 Li2 Zr12 H8 O4 F70",
"formula_reduced": "K10LiZr6H4O2F35",
"formula_anonymous": "AB2C4D6E10F35",
"energy": -708.27811133,
"energy_per_atom": -6.105845787327587,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -673.19011133,
"band_gap": 0.0003999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0781102,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.985000Z",
"spacegroup": 4
},
{
"id": "mp-1194979",
"created_at": "2022-09-04T14:41:11.738505Z",
"structure_string": "K4 Nb6 H22 C10 Cl12 O16\n1.0\n9.638772 0.000000 0.000000\n1.457850 9.650076 0.000000\n2.338064 2.632354 12.497234\nK Nb H C Cl O\n4 6 22 10 12 16\ndirect\n0.306789 0.046533 0.855123 K\n0.693211 0.953467 0.144877 K\n0.735798 0.957748 0.769736 K\n0.264202 0.042252 0.230264 K\n0.850456 0.396631 0.615298 Nb\n0.149544 0.603369 0.384702 Nb\n0.016689 0.632155 0.601191 Nb\n0.983311 0.367845 0.398809 Nb\n0.838357 0.642792 0.438031 Nb\n0.161643 0.357208 0.561969 Nb\n0.533277 0.402882 0.790152 H\n0.466723 0.597118 0.209848 H\n0.229775 0.803343 0.699377 H\n0.770225 0.196657 0.300623 H\n0.528851 0.862405 0.481879 H\n0.471149 0.137595 0.518121 H\n0.953122 0.867936 0.925438 H\n0.046878 0.132064 0.074562 H\n0.925093 0.641917 0.939720 H\n0.074907 0.358083 0.060280 H\n0.940410 0.660414 0.071450 H\n0.059590 0.339586 0.928550 H\n0.769493 0.660215 0.036035 H\n0.230507 0.339785 0.963965 H\n0.517634 0.796358 0.980398 H\n0.482366 0.203642 0.019602 H\n0.482094 0.701829 0.793450 H\n0.517906 0.298171 0.206550 H\n0.547041 0.591094 0.908274 H\n0.452959 0.408906 0.091726 H\n0.365801 0.671894 0.918026 H\n0.634199 0.328106 0.081974 H\n0.584062 0.291521 0.802394 C\n0.415938 0.708479 0.197606 C\n0.123122 0.816003 0.748048 C\n0.876878 0.183997 0.251952 C\n0.564955 0.879469 0.394197 C\n0.435045 0.120531 0.605803 C\n0.875670 0.694171 0.006281 C\n0.124330 0.305829 0.993719 C\n0.476187 0.686883 0.880386 C\n0.523813 0.313117 0.119614 C\n0.842661 0.532577 0.756387 Cl\n0.157339 0.467423 0.243613 Cl\n0.831146 0.826531 0.543826 Cl\n0.168854 0.173469 0.456174 Cl\n0.633200 0.547874 0.564153 Cl\n0.366800 0.452126 0.435847 Cl\n0.803915 0.222209 0.516267 Cl\n0.196085 0.777791 0.483733 Cl\n0.013771 0.209889 0.711310 Cl\n0.986229 0.790111 0.288690 Cl\n0.211371 0.488375 0.692468 Cl\n0.788629 0.511625 0.307532 Cl\n0.699601 0.265477 0.740502 O\n0.300399 0.734523 0.259498 O\n0.525291 0.198981 0.874556 O\n0.474709 0.801019 0.125444 O\n0.020163 0.774803 0.716632 O\n0.979837 0.225197 0.283368 O\n0.111447 0.870353 0.828820 O\n0.888553 0.129647 0.171180 O\n0.675307 0.798101 0.361635 O\n0.324693 0.201899 0.638365 O\n0.499871 0.973737 0.332527 O\n0.500129 0.026263 0.667473 O\n0.860805 0.845865 0.970971 O\n0.139195 0.154135 0.029029 O\n0.519842 0.810555 0.902361 O\n0.480158 0.189445 0.097639 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"K",
"Nb",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-Nb-O",
"density": 2.1963879553496595,
"density_atomic": 0.060218744580976105,
"volume": 1162.428750168829,
"volume_molar": 10.000442224267946,
"formula_full": "K4 Nb6 H22 C10 Cl12 O16",
"formula_reduced": "K2Nb3H11C5(Cl3O4)2",
"formula_anonymous": "A2B3C5D6E8F11",
"energy": -422.13246024,
"energy_per_atom": -6.0304637177142855,
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"band_gap": 1.118,
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"is_magnetic": false,
"total_magnetization": 7.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.940000Z",
"spacegroup": 2
},
{
"id": "mp-777400",
"created_at": "2022-09-04T14:43:51.830236Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.180054 0.038951 0.032135\n-0.685291 5.233925 0.055846\n-1.877822 -2.730400 6.596609\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.919864 0.563792 0.172967 Li\n0.507370 0.500660 0.504313 Mn\n0.998967 0.998035 0.993747 V\n0.440804 0.118089 0.758841 P\n0.555229 0.884829 0.242074 P\n0.271586 0.135170 0.910257 O\n0.362245 0.824959 0.602152 O\n0.365810 0.329881 0.665691 O\n0.242109 0.801239 0.132658 O\n0.746663 0.207360 0.893435 O\n0.644763 0.671883 0.335349 O\n0.647829 0.181858 0.392578 O\n0.719810 0.848419 0.086480 O\n0.118469 0.315604 0.246082 F\n0.877537 0.690696 0.751961 F\n",
"nsites": 15,
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"elements": [
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"Mn",
"V",
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],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.140354901390997,
"density_atomic": 0.08324768931719151,
"volume": 180.18518139100283,
"volume_molar": 7.234003501351677,
"formula_full": "Li1 Mn1 V1 P2 O8 F2",
"formula_reduced": "LiMnVP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -114.47293926,
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"updated_at": "2021-11-28T01:36:18.954000Z",
"spacegroup": 1
},
{
"id": "mp-1193627",
"created_at": "2022-09-04T14:43:56.757524Z",
"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n4.054857 2.334676 0.000000\n-4.054857 2.334676 0.000000\n0.000000 0.013632 14.384697\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.113181 0.116562 0.364530 Na\n0.116562 0.113181 0.864530 Na\n0.111559 0.096192 0.612245 Ca\n0.096192 0.111559 0.112245 Ca\n0.749310 0.427390 0.474447 Be\n0.427390 0.749310 0.974447 Be\n0.784043 0.423432 0.248952 Be\n0.423432 0.784043 0.748952 Be\n0.465684 0.771697 0.222151 B\n0.771697 0.465684 0.722151 B\n0.418588 0.775664 0.500492 B\n0.775664 0.418588 0.000492 B\n0.455127 0.501137 0.497095 O\n0.501137 0.455127 0.997095 O\n0.684039 0.084714 0.520789 O\n0.084714 0.684039 0.020789 O\n0.109399 0.743475 0.488166 O\n0.743475 0.109399 0.988166 O\n0.743454 0.737174 0.228263 O\n0.737174 0.743454 0.728263 O\n0.157065 0.497840 0.234498 O\n0.497840 0.157065 0.734498 O\n0.513331 0.080857 0.198858 O\n0.080857 0.513331 0.698858 O\n0.705220 0.330465 0.361112 F\n0.330465 0.705220 0.861112 F\n",
"nsites": 26,
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"elements": [
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"F"
],
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"density": 2.654742934934177,
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"volume": 272.3534466676649,
"volume_molar": 6.308272278091659,
"formula_full": "Na2 Ca2 Be4 B4 O12 F2",
"formula_reduced": "NaCaBe2B2O6F",
"formula_anonymous": "ABCD2E2F6",
"energy": -191.90414273,
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"updated_at": "2021-11-28T01:36:22.994000Z",
"spacegroup": 9
},
{
"id": "mp-1197360",
"created_at": "2022-09-04T14:40:12.927192Z",
"structure_string": "Na4 Mn6 P4 H4 C16 O36\n1.0\n10.724454 0.000000 0.000000\n0.000000 5.929151 0.000000\n0.000000 3.972450 15.103674\nNa Mn P H C O\n4 6 4 4 16 36\ndirect\n0.247545 0.698212 0.678687 Na\n0.252455 0.698212 0.178687 Na\n0.752455 0.301788 0.321313 Na\n0.747545 0.301788 0.821313 Na\n0.054865 0.166141 0.742342 Mn\n0.445135 0.166141 0.242342 Mn\n0.945135 0.833859 0.257658 Mn\n0.554865 0.833859 0.757658 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.186356 0.112855 0.954760 P\n0.313644 0.112855 0.454760 P\n0.813644 0.887145 0.045240 P\n0.686356 0.887145 0.545240 P\n0.066742 0.955888 0.071237 H\n0.433258 0.955888 0.571237 H\n0.933258 0.044112 0.928763 H\n0.566742 0.044112 0.428763 H\n0.845554 0.820012 0.764050 C\n0.654446 0.820012 0.264050 C\n0.154446 0.179988 0.235950 C\n0.345554 0.179988 0.735950 C\n0.965827 0.680512 0.755799 C\n0.534173 0.680512 0.255799 C\n0.034173 0.319488 0.244201 C\n0.465827 0.319488 0.744201 C\n0.030527 0.472667 0.546886 C\n0.469473 0.472667 0.046886 C\n0.969473 0.527333 0.453114 C\n0.530527 0.527333 0.953114 C\n0.166770 0.415706 0.952173 C\n0.333230 0.415706 0.452173 C\n0.833230 0.584294 0.047827 C\n0.666770 0.584294 0.547827 C\n0.322897 0.077590 0.936436 O\n0.177103 0.077590 0.436436 O\n0.677103 0.922410 0.063564 O\n0.822897 0.922410 0.563564 O\n0.085745 0.067826 0.891174 O\n0.414255 0.067826 0.391174 O\n0.914255 0.932174 0.108826 O\n0.585745 0.932174 0.608826 O\n0.156650 0.954504 0.052684 O\n0.343350 0.954504 0.552684 O\n0.843350 0.045496 0.947316 O\n0.656650 0.045496 0.447316 O\n0.859124 0.035645 0.757437 O\n0.640876 0.035645 0.257437 O\n0.140876 0.964355 0.242563 O\n0.359124 0.964355 0.742563 O\n0.743611 0.708187 0.776769 O\n0.756389 0.708187 0.276769 O\n0.256389 0.291813 0.223231 O\n0.243611 0.291813 0.723231 O\n0.953694 0.463985 0.764092 O\n0.546306 0.463985 0.264092 O\n0.046306 0.536015 0.235908 O\n0.453694 0.536015 0.735908 O\n0.065870 0.797639 0.740539 O\n0.434130 0.797639 0.240539 O\n0.934130 0.202361 0.259461 O\n0.565870 0.202361 0.759461 O\n0.066438 0.643235 0.575225 O\n0.433562 0.643235 0.075225 O\n0.933562 0.356765 0.424775 O\n0.566438 0.356765 0.924775 O\n0.039126 0.257376 0.588440 O\n0.460874 0.257376 0.088440 O\n0.960874 0.742624 0.411560 O\n0.539126 0.742624 0.911560 O\n",
"nsites": 70,
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"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-Na-O-P",
"density": 2.278260563874228,
"density_atomic": 0.07288660728904697,
"volume": 960.3959163910658,
"volume_molar": 8.262341991194557,
"formula_full": "Na4 Mn6 P4 H4 C16 O36",
"formula_reduced": "Na2Mn3P2H2(C4O9)2",
"formula_anonymous": "A2B2C2D3E8F18",
"energy": -523.46192135,
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"updated_at": "2021-11-28T01:34:55.883000Z",
"spacegroup": 14
},
{
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{
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{
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"formula_full": "Te4 H56 C12 S12 N24 F16",
"formula_reduced": "TeH14C3S3(N3F2)2",
"formula_anonymous": "AB3C3D4E6F14",
"energy": -683.64060967,
"energy_per_atom": -5.513230723145162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.54860967,
"band_gap": 2.2372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.494000Z",
"spacegroup": 14
}
]
}