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{
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},
{
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"created_at": "2022-09-04T14:46:42.834909Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.894985 0.000000 0.000000\n0.000000 4.022411 0.133837\n0.000000 0.440627 13.047663\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.428506 0.758995 Ba\n0.500000 0.570140 0.219629 Sr\n0.500000 0.860675 0.928276 Li\n0.500000 0.497391 0.485141 Nd\n0.000000 0.192155 0.024409 Tl\n0.000000 0.971184 0.607745 Cu\n0.000000 0.023597 0.359520 Cu\n0.500000 0.970553 0.613643 O\n0.000000 0.470650 0.609442 O\n0.500000 0.020778 0.376281 O\n0.000000 0.520563 0.369103 O\n0.000000 0.976424 0.863929 O\n0.000000 0.013302 0.185328 O\n0.500000 0.481751 0.015226 O\n",
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{
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{
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{
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{
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},
{
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"structure_string": "Cd4 H36 C12 S4 Br4 Cl8 O4\n1.0\n6.949878 0.000000 0.000000\n0.000000 10.764870 0.000000\n0.000000 0.000000 13.925994\nCd H C S Br Cl O\n4 36 12 4 4 8 4\ndirect\n0.898363 0.250336 0.999920 Cd\n0.398363 0.249664 0.000080 Cd\n0.101637 0.750336 0.500080 Cd\n0.601637 0.749664 0.499920 Cd\n0.990911 0.119963 0.610437 H\n0.490911 0.380037 0.389563 H\n0.009089 0.619963 0.889563 H\n0.509089 0.880037 0.110437 H\n0.009129 0.880053 0.889360 H\n0.509129 0.619947 0.110640 H\n0.990871 0.380053 0.610640 H\n0.490871 0.119947 0.389360 H\n0.872454 0.125380 0.727221 H\n0.372454 0.374620 0.272779 H\n0.127546 0.625380 0.772779 H\n0.627546 0.874620 0.227221 H\n0.127343 0.874728 0.772750 H\n0.627343 0.625272 0.227250 H\n0.872657 0.374728 0.727250 H\n0.372657 0.125272 0.272750 H\n0.551665 0.249583 0.757144 H\n0.051665 0.250417 0.242856 H\n0.448335 0.749583 0.742856 H\n0.948335 0.750417 0.257144 H\n0.431059 0.165290 0.661423 H\n0.931059 0.334710 0.338577 H\n0.568941 0.665290 0.838577 H\n0.068941 0.834710 0.161423 H\n0.569151 0.833885 0.838684 H\n0.069151 0.666115 0.161316 H\n0.430849 0.333885 0.661316 H\n0.930849 0.166115 0.338684 H\n0.768440 0.036932 0.628722 H\n0.268440 0.463068 0.371278 H\n0.231560 0.536932 0.871278 H\n0.731560 0.963068 0.128722 H\n0.231981 0.962974 0.871442 H\n0.731981 0.537026 0.128558 H\n0.768019 0.462974 0.628558 H\n0.268019 0.037026 0.371442 H\n0.853059 0.118946 0.648852 C\n0.353059 0.381054 0.351148 C\n0.146941 0.618946 0.851148 C\n0.646941 0.881054 0.148852 C\n0.147197 0.881103 0.851071 C\n0.647197 0.618897 0.148929 C\n0.852803 0.381103 0.648929 C\n0.352803 0.118897 0.351071 C\n0.510553 0.249571 0.680579 C\n0.010553 0.250429 0.319421 C\n0.489447 0.749571 0.819421 C\n0.989447 0.750429 0.180579 C\n0.721801 0.249971 0.610799 S\n0.221801 0.250029 0.389201 S\n0.278199 0.749971 0.889201 S\n0.778199 0.750029 0.110799 S\n0.148438 0.428027 0.085233 Br\n0.648438 0.071973 0.914767 Br\n0.851562 0.928027 0.414767 Br\n0.351562 0.571973 0.585233 Br\n0.852477 0.588364 0.420882 Cl\n0.352477 0.911636 0.579118 Cl\n0.147523 0.088364 0.079118 Cl\n0.647523 0.411636 0.920882 Cl\n0.146553 0.251872 0.854855 Cl\n0.646553 0.248128 0.145145 Cl\n0.853447 0.751872 0.645145 Cl\n0.353447 0.748128 0.354855 Cl\n0.683672 0.250317 0.508121 O\n0.183672 0.249683 0.491879 O\n0.316328 0.750317 0.991879 O\n0.816328 0.749683 0.008121 O\n",
"nsites": 72,
"nelements": 7,
"elements": [
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"H",
"C",
"S",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-C-Cd-Cl-H-O-S",
"density": 2.2720671199765095,
"density_atomic": 0.06910672662618574,
"volume": 1041.8667402590872,
"volume_molar": 8.714261337503586,
"formula_full": "Cd4 H36 C12 S4 Br4 Cl8 O4",
"formula_reduced": "CdH9C3SBrCl2O",
"formula_anonymous": "ABCDE2F3G9",
"energy": -333.64720125,
"energy_per_atom": -4.63398890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.85120125,
"band_gap": 3.7859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.439000Z",
"spacegroup": 19
},
{
"id": "mp-1220771",
"created_at": "2022-09-04T14:41:50.660409Z",
"structure_string": "Rb4 Nb6 C6 S6 N6 Cl12 O4\n1.0\n8.998877 -0.020218 -1.422334\n-3.220180 10.501483 -5.136319\n-0.050880 -0.091304 12.138089\nRb Nb C S N Cl O\n4 6 6 6 6 12 4\ndirect\n0.993325 0.376377 0.147695 Rb\n0.006675 0.623623 0.852305 Rb\n0.481213 0.231929 0.263468 Rb\n0.518787 0.768072 0.736532 Rb\n0.794145 0.847637 0.454353 Nb\n0.205855 0.152363 0.545647 Nb\n0.910252 0.135352 0.632457 Nb\n0.089748 0.864648 0.367543 Nb\n0.887584 0.032429 0.350751 Nb\n0.112416 0.967571 0.649249 Nb\n0.740225 0.080246 0.111331 C\n0.259775 0.919754 0.888669 C\n0.483335 0.610878 0.394600 C\n0.516665 0.389122 0.605400 C\n0.779672 0.346530 0.844572 C\n0.220328 0.653470 0.155428 C\n0.683433 0.103706 0.993121 S\n0.316567 0.896294 0.006879 S\n0.270859 0.548024 0.046394 S\n0.729141 0.451976 0.953606 S\n0.339410 0.498665 0.377307 S\n0.660590 0.501335 0.622693 S\n0.779158 0.065908 0.201870 N\n0.220842 0.934092 0.798130 N\n0.819515 0.269306 0.764014 N\n0.180485 0.730694 0.235986 N\n0.590530 0.696980 0.412609 N\n0.409470 0.303020 0.587391 N\n0.663973 0.981057 0.598803 Cl\n0.336027 0.018943 0.401197 Cl\n0.771456 0.191318 0.481755 Cl\n0.228544 0.808682 0.518245 Cl\n0.869094 0.674396 0.298580 Cl\n0.130906 0.325604 0.701420 Cl\n0.104359 0.211034 0.384750 Cl\n0.895641 0.788966 0.615250 Cl\n0.639559 0.864385 0.279462 Cl\n0.360441 0.135615 0.720538 Cl\n0.976769 0.885134 0.182400 Cl\n0.023231 0.114866 0.817600 Cl\n0.836635 0.411461 0.349689 O\n0.163365 0.588539 0.650311 O\n0.155254 0.179606 0.114587 O\n0.844746 0.820394 0.885413 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
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"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-Nb-O-Rb-S",
"density": 2.5285436464729205,
"density_atomic": 0.0385669098926841,
"volume": 1140.8743952376265,
"volume_molar": 15.614786812729228,
"formula_full": "Rb4 Nb6 C6 S6 N6 Cl12 O4",
"formula_reduced": "Rb2Nb3C3S3N3(Cl3O)2",
"formula_anonymous": "A2B2C3D3E3F3G6",
"energy": -273.58261287,
"energy_per_atom": -6.217786656136363,
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"energy_uncorrected": -258.28261287,
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"updated_at": "2021-11-28T01:35:35.731000Z",
"spacegroup": 2
},
{
"id": "mp-541083",
"created_at": "2022-09-04T14:48:04.970196Z",
"structure_string": "K2 P2 H10 C4 S4 N6 O6\n1.0\n6.760728 0.000000 0.000000\n-0.756840 -6.987428 0.000000\n-2.127538 0.228260 -10.293337\nK P H C S N O\n2 2 10 4 4 6 6\ndirect\n0.666473 0.640773 0.288711 K\n0.333527 0.359227 0.711289 K\n0.091990 0.197132 0.262270 P\n0.908010 0.802868 0.737730 P\n0.154658 0.872632 0.270908 H\n0.845342 0.127368 0.729092 H\n0.968430 0.411187 0.094928 H\n0.031570 0.588813 0.905072 H\n0.420979 0.142563 0.990080 H\n0.579021 0.857437 0.009920 H\n0.154989 0.588541 0.392136 H\n0.845011 0.411459 0.607864 H\n0.105687 0.756323 0.476009 H\n0.894313 0.243677 0.523991 H\n0.300011 0.987087 0.128780 C\n0.699989 0.012913 0.871220 C\n0.193021 0.290854 0.030439 C\n0.806979 0.709146 0.969561 C\n0.320854 0.334047 0.390775 S\n0.679146 0.665953 0.609225 S\n0.823658 0.150876 0.308772 S\n0.176342 0.849124 0.691228 S\n0.168859 0.990365 0.211383 N\n0.831141 0.009635 0.788617 N\n0.066979 0.306035 0.114741 N\n0.933021 0.693965 0.885259 N\n0.317645 0.144909 0.050775 N\n0.682355 0.855091 0.949225 N\n0.399319 0.849312 0.119574 O\n0.600681 0.150688 0.880426 O\n0.082525 0.705041 0.385714 O\n0.917475 0.294959 0.614286 O\n0.801385 0.600030 0.063202 O\n0.198615 0.399970 0.936798 O\n",
"nsites": 34,
"nelements": 7,
"elements": [
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"C",
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],
"chemical_system": "C-H-K-N-O-P-S",
"density": 1.729878083269496,
"density_atomic": 0.06992168989363144,
"volume": 486.25827052696513,
"volume_molar": 8.612693384786892,
"formula_full": "K2 P2 H10 C4 S4 N6 O6",
"formula_reduced": "KPH5C2S2(NO)3",
"formula_anonymous": "ABC2D2E3F3G5",
"energy": -213.50352286,
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"updated_at": "2021-11-28T01:38:27.784000Z",
"spacegroup": 2
}
]
}