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{
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"results": [
{
"id": "mp-1210688",
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"structure_string": "Na11 Ti1 Nb2 Si4 P2 O24 F2\n1.0\n5.617235 0.000000 0.000000\n-0.082796 7.285563 0.000000\n-1.439393 -0.736597 14.617508\nNa Ti Nb Si P O F\n11 1 2 4 2 24 2\ndirect\n0.246167 0.735468 0.078534 Na\n0.753833 0.264532 0.921466 Na\n0.289693 0.010850 0.264172 Na\n0.710307 0.989150 0.735828 Na\n0.816032 0.019097 0.100585 Na\n0.183968 0.980903 0.899415 Na\n0.000000 0.500000 0.500000 Na\n0.802164 0.493571 0.133291 Na\n0.197836 0.506429 0.866709 Na\n0.497065 0.243841 0.501509 Na\n0.502935 0.756159 0.498491 Na\n0.000000 0.000000 0.500000 Ti\n0.297660 0.491664 0.283176 Nb\n0.702340 0.508336 0.716824 Nb\n0.186155 0.219689 0.696913 Si\n0.813845 0.780311 0.303087 Si\n0.799230 0.204973 0.315209 Si\n0.200770 0.795027 0.684791 Si\n0.311312 0.255761 0.066371 P\n0.688688 0.744239 0.933629 P\n0.012763 0.312867 0.272293 O\n0.987237 0.687133 0.727707 O\n0.841753 0.195709 0.426211 O\n0.158247 0.804291 0.573789 O\n0.255656 0.430065 0.129791 O\n0.744344 0.569935 0.870209 O\n0.203814 0.006459 0.734508 O\n0.796186 0.993541 0.265492 O\n0.317877 0.515500 0.406573 O\n0.682123 0.484500 0.593427 O\n0.538391 0.286644 0.282667 O\n0.461609 0.713356 0.717333 O\n0.564459 0.676290 0.258481 O\n0.435541 0.323710 0.741519 O\n0.583990 0.256967 0.056436 O\n0.416010 0.743033 0.943564 O\n0.234336 0.074626 0.108431 O\n0.765664 0.925374 0.891569 O\n0.167787 0.273232 0.971189 O\n0.832213 0.726768 0.028811 O\n0.046220 0.696163 0.255311 O\n0.953780 0.303837 0.744689 O\n0.160307 0.206893 0.585600 O\n0.839693 0.793107 0.414400 O\n0.276329 0.002432 0.424373 F\n0.723671 0.997568 0.575627 F\n",
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],
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"formula_full": "Na11 Ti1 Nb2 Si4 P2 O24 F2",
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"updated_at": "2021-11-28T01:34:59.623000Z",
"spacegroup": 2
},
{
"id": "mp-554187",
"created_at": "2022-09-04T14:40:54.202281Z",
"structure_string": "Sn2 H42 C14 S8 N2 O12 F4\n1.0\n7.823239 0.000000 0.000000\n-3.315463 9.705434 0.000000\n-3.054547 -2.838198 13.344106\nSn H C S N O F\n2 42 14 8 2 12 4\ndirect\n0.623123 0.253909 0.783198 Sn\n0.376877 0.746091 0.216802 Sn\n0.761357 0.648236 0.010125 H\n0.836105 0.375894 0.506957 H\n0.257074 0.228317 0.726891 H\n0.355113 0.250955 0.622404 H\n0.558000 0.453594 0.115644 H\n0.238643 0.351764 0.989875 H\n0.836803 0.810817 0.966707 H\n0.993054 0.554006 0.371744 H\n0.708868 0.353901 0.147986 H\n0.282613 0.978704 0.215668 H\n0.163197 0.189183 0.033293 H\n0.998668 0.397068 0.814707 H\n0.328967 0.876106 0.571334 H\n0.742926 0.771683 0.273109 H\n0.516056 0.696742 0.826959 H\n0.522555 0.026934 0.214563 H\n0.939918 0.648222 0.471591 H\n0.881239 0.081645 0.451280 H\n0.442000 0.546406 0.884356 H\n0.118761 0.918355 0.548720 H\n0.291132 0.646099 0.852014 H\n0.644887 0.749045 0.377596 H\n0.681980 0.977928 0.488417 H\n0.339135 0.935902 0.101490 H\n0.483944 0.303258 0.173041 H\n0.001332 0.602932 0.185293 H\n0.717387 0.021296 0.784332 H\n0.150810 0.183188 0.903054 H\n0.597185 0.600212 0.281779 H\n0.006946 0.445994 0.628256 H\n0.926155 0.450040 0.921016 H\n0.318020 0.022072 0.511583 H\n0.660865 0.064098 0.898510 H\n0.878548 0.519000 0.810681 H\n0.060082 0.351778 0.528409 H\n0.849190 0.816812 0.096946 H\n0.477445 0.973066 0.785437 H\n0.163895 0.624106 0.493043 H\n0.402815 0.399788 0.718221 H\n0.073845 0.549960 0.078984 H\n0.121452 0.481000 0.189319 H\n0.671033 0.123894 0.428666 H\n0.378758 0.286944 0.702843 C\n0.435956 0.650570 0.877772 C\n0.760541 0.083031 0.478827 C\n0.110763 0.573926 0.161032 C\n0.229286 0.241610 0.979653 C\n0.889237 0.426074 0.838968 C\n0.618306 0.053643 0.816936 C\n0.621242 0.713056 0.297157 C\n0.770714 0.758390 0.020347 C\n0.051761 0.639495 0.438406 C\n0.564044 0.349430 0.122228 C\n0.948239 0.360505 0.561594 C\n0.239459 0.916969 0.521173 C\n0.381694 0.946357 0.183064 C\n0.462001 0.236588 0.000349 S\n0.537999 0.763412 0.999651 S\n0.320004 0.288436 0.363027 S\n0.972256 0.182759 0.221960 S\n0.679996 0.711564 0.636973 S\n0.849777 0.197923 0.599998 S\n0.027744 0.817241 0.778040 S\n0.150223 0.802077 0.400002 S\n0.805130 0.761866 0.750766 N\n0.194870 0.238134 0.249234 N\n0.328155 0.796170 0.372044 O\n0.100459 0.846018 0.885207 O\n0.241964 0.211563 0.432610 O\n0.899541 0.153982 0.114793 O\n0.511929 0.315040 0.363599 O\n0.671845 0.203830 0.627956 O\n0.488071 0.684960 0.636401 O\n0.891966 0.254133 0.284323 O\n0.447299 0.673435 0.068799 O\n0.108034 0.745867 0.715677 O\n0.758036 0.788437 0.567390 O\n0.552701 0.326565 0.931201 O\n0.687038 0.555832 0.605128 F\n0.918197 0.024862 0.248428 F\n0.081803 0.975138 0.751572 F\n0.312962 0.444168 0.394872 F\n",
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"elements": [
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],
"chemical_system": "C-F-H-N-O-S-Sn",
"density": 1.6396145498416457,
"density_atomic": 0.08290643564750629,
"volume": 1013.1903433545646,
"volume_molar": 7.263779600421331,
"formula_full": "Sn2 H42 C14 S8 N2 O12 F4",
"formula_reduced": "SnH21C7S4N(O3F)2",
"formula_anonymous": "ABC2D4E6F7G21",
"energy": -444.36944701,
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"updated_at": "2021-11-28T01:34:58.855000Z",
"spacegroup": 2
},
{
"id": "mp-1235195",
"created_at": "2022-09-04T14:42:15.197401Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.899949 0.000000 0.000000\n0.000000 3.915099 -0.038789\n0.000000 -0.132655 14.635476\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.503242 0.871708 Ba\n0.500000 0.512707 0.215106 Sr\n0.500000 0.528231 0.635009 Li\n0.500000 0.515727 0.456158 Nd\n0.000000 0.057403 0.041510 Tl\n0.000000 0.023244 0.587402 Cu\n0.000000 0.009377 0.344576 Cu\n0.500000 0.023181 0.581124 O\n0.000000 0.522657 0.579960 O\n0.500000 0.009998 0.360118 O\n0.000000 0.509957 0.358873 O\n0.000000 0.988980 0.883955 O\n0.000000 0.976030 0.189080 O\n0.500000 0.416933 0.041254 O\n",
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"elements": [
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],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.090908900844873,
"density_atomic": 0.06265540038667701,
"volume": 223.44442639579634,
"volume_molar": 9.611527055663894,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
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"energy": -84.49172684999999,
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"updated_at": "2021-11-28T01:35:36.687000Z",
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},
{
"id": "mp-1195565",
"created_at": "2022-09-04T14:42:16.187126Z",
"structure_string": "V2 Cu1 H14 C2 N2 O4 F8\n1.0\n6.241693 0.102608 2.597284\n2.023560 6.688045 1.038848\n0.024116 0.069540 7.637555\nV Cu H C N O F\n2 1 14 2 2 4 8\ndirect\n0.545020 0.657394 0.303149 V\n0.454980 0.342606 0.696851 V\n0.000000 0.500000 0.500000 Cu\n0.032372 0.908152 0.293033 H\n0.967628 0.091848 0.706967 H\n0.865846 0.147159 0.343174 H\n0.134154 0.852841 0.656826 H\n0.759836 0.983357 0.303374 H\n0.240164 0.016643 0.696626 H\n0.840383 0.217528 0.039230 H\n0.159617 0.782472 0.960770 H\n0.126407 0.135542 0.022168 H\n0.873593 0.864458 0.977832 H\n0.752769 0.657686 0.827846 H\n0.247231 0.342314 0.172154 H\n0.690691 0.820095 0.671351 H\n0.309309 0.179905 0.328649 H\n0.976208 0.087564 0.058751 C\n0.023792 0.912436 0.941249 C\n0.905235 0.026296 0.262960 N\n0.094765 0.973704 0.737040 N\n0.642995 0.628051 0.071537 O\n0.357005 0.371949 0.928463 O\n0.815584 0.708420 0.693296 O\n0.184416 0.291580 0.306704 O\n0.220735 0.727045 0.363664 F\n0.779265 0.272955 0.636336 F\n0.163342 0.375019 0.667801 F\n0.836658 0.624981 0.332199 F\n0.564157 0.370134 0.385173 F\n0.435843 0.629866 0.614827 F\n0.498877 0.941519 0.326057 F\n0.501123 0.058481 0.673943 F\n",
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"elements": [
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},
{
"id": "mp-561052",
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"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n-5.497234 0.000000 0.000000\n-0.002657 -7.210024 0.000000\n1.245490 2.301322 14.772664\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.416179 0.169468 0.617473 Ba\n0.932294 0.706787 0.704955 Ba\n0.002606 0.994401 0.018150 Ba\n0.482479 0.457452 0.930402 Ba\n0.709112 0.578522 0.318152 Na\n0.208217 0.315742 0.318086 Na\n0.210605 0.857425 0.317630 Ca\n0.391082 0.644048 0.519268 Ti\n0.710249 0.095316 0.318299 Ti\n0.026790 0.520378 0.116318 Ti\n0.531292 0.804346 0.126613 Si\n0.887308 0.358320 0.508241 Si\n0.531298 0.240441 0.129394 Si\n0.887465 0.923059 0.507355 Si\n0.950076 0.283228 0.793447 S\n0.461404 0.881311 0.841305 S\n0.900309 0.153719 0.549091 O\n0.936710 0.083555 0.753609 O\n0.468425 0.081652 0.880003 O\n0.143865 0.467302 0.553949 O\n0.048808 0.562321 0.230656 O\n0.763820 0.695424 0.078901 O\n0.275175 0.321504 0.084451 O\n0.144472 0.843162 0.553020 O\n0.655992 0.841534 0.553955 O\n0.869962 0.323717 0.399100 O\n0.974034 0.309932 0.894960 O\n0.722989 0.380784 0.763210 O\n0.763807 0.321778 0.083268 O\n0.247694 0.786018 0.872451 O\n0.452639 0.093995 0.390325 O\n0.873449 0.889420 0.398610 O\n0.690357 0.787761 0.872579 O\n0.438248 0.852355 0.739782 O\n0.368325 0.612374 0.404910 O\n0.549326 0.273016 0.238451 O\n0.273290 0.696481 0.080150 O\n0.967717 0.049975 0.246095 O\n0.545936 0.837307 0.235423 O\n0.165371 0.376342 0.762345 O\n0.653073 0.466872 0.554783 O\n0.518550 0.010354 0.086730 O\n",
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],
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"density": 3.8893833652206826,
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"volume": 585.5173307610004,
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"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
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"energy": -325.84341573,
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"spacegroup": 1
},
{
"id": "mp-1199709",
"created_at": "2022-09-04T14:41:24.022021Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n5.793099 8.670868 0.000000\n-5.793099 8.670868 0.000000\n0.000000 2.948901 6.783574\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.743391 0.256609 0.000000 Ca\n0.256609 0.743391 0.000000 Ca\n0.285525 0.285525 0.947239 Mn\n0.714475 0.714475 0.052761 Mn\n0.764660 0.498197 0.502752 Al\n0.498197 0.764660 0.502752 Al\n0.235340 0.501803 0.497248 Al\n0.501803 0.235340 0.497248 Al\n0.989386 0.247444 0.231474 Al\n0.247444 0.989386 0.231474 Al\n0.010614 0.752556 0.768526 Al\n0.752556 0.010614 0.768526 Al\n0.050384 0.050384 0.664847 Si\n0.949616 0.949616 0.335153 Si\n0.465910 0.465910 0.766648 P\n0.534090 0.534090 0.233352 P\n0.955660 0.462849 0.804596 P\n0.462849 0.955660 0.804596 P\n0.044340 0.537151 0.195404 P\n0.537151 0.044340 0.195404 P\n0.814188 0.814188 0.359345 H\n0.185812 0.185812 0.640655 H\n0.679309 0.679309 0.689662 H\n0.320691 0.320691 0.310338 H\n0.839629 0.254475 0.547295 H\n0.254475 0.839629 0.547295 H\n0.160371 0.745525 0.452705 H\n0.745525 0.160371 0.452705 H\n0.135702 0.135702 0.945303 H\n0.864298 0.864298 0.054697 H\n0.406692 0.406692 0.645053 O\n0.593308 0.593308 0.354947 O\n0.403510 0.403510 0.982497 O\n0.596490 0.596490 0.017503 O\n0.112533 0.877629 0.752499 O\n0.877629 0.112533 0.752499 O\n0.887467 0.122371 0.247501 O\n0.122371 0.887467 0.247501 O\n0.121987 0.416849 0.737314 O\n0.416849 0.121987 0.737314 O\n0.878013 0.583151 0.262686 O\n0.583151 0.878013 0.262686 O\n0.900157 0.623196 0.812940 O\n0.623196 0.900157 0.812940 O\n0.099843 0.376804 0.187060 O\n0.376804 0.099843 0.187060 O\n0.887306 0.437766 0.670647 O\n0.437766 0.887306 0.670647 O\n0.112694 0.562234 0.329353 O\n0.562234 0.112694 0.329353 O\n0.094936 0.094936 0.421229 O\n0.905064 0.905064 0.578771 O\n0.631349 0.412961 0.717894 O\n0.412961 0.631349 0.717894 O\n0.368651 0.587039 0.282106 O\n0.587039 0.368651 0.282106 O\n0.909448 0.368542 0.011602 O\n0.368542 0.909448 0.011602 O\n0.090552 0.631458 0.988398 O\n0.631458 0.090552 0.988398 O\n0.128081 0.128081 0.741966 O\n0.871919 0.871919 0.258034 O\n0.677741 0.677741 0.559887 O\n0.322259 0.322259 0.440113 O\n0.847338 0.329708 0.422956 O\n0.329708 0.847338 0.422956 O\n0.152662 0.670292 0.577044 O\n0.670292 0.152662 0.577044 O\n0.151885 0.151885 0.062095 O\n0.848115 0.848115 0.937905 O\n",
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"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
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],
"chemical_system": "Al-C-Ca-Cl-H-Na-O",
"density": 2.4343575591235536,
"density_atomic": 0.09418304387528956,
"volume": 849.4097950999574,
"volume_molar": 6.394081686268376,
"formula_full": "Na2 Ca4 Al8 H16 C8 Cl2 O40",
"formula_reduced": "NaCa2Al4H8C4ClO20",
"formula_anonymous": "ABC2D4E4F8G20",
"energy": -554.6119701599999,
"energy_per_atom": -6.932649626999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.90397016,
"band_gap": 5.1711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.575000Z",
"spacegroup": 129
}
]
}