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"results": [
{
"id": "mp-1204113",
"created_at": "2022-09-04T14:47:05.656436Z",
"structure_string": "H96 C32 Se24 Br48 N8\n1.0\n12.987298 0.000000 -2.669208\n0.000000 17.446331 0.000000\n0.003467 0.000000 17.547837\nH C Se Br N\n96 32 24 48 8\ndirect\n0.417865 0.206230 0.551418 H\n0.582135 0.706230 0.948582 H\n0.582135 0.793770 0.448582 H\n0.417865 0.293770 0.051418 H\n0.524617 0.168624 0.514104 H\n0.475383 0.668624 0.985896 H\n0.475383 0.831376 0.485896 H\n0.524617 0.331376 0.014104 H\n0.493261 0.128864 0.600806 H\n0.506739 0.628864 0.899194 H\n0.506739 0.871136 0.399194 H\n0.493261 0.371136 0.100806 H\n0.487909 0.334884 0.554447 H\n0.512091 0.834884 0.945553 H\n0.512091 0.665116 0.445553 H\n0.487909 0.165116 0.054447 H\n0.616543 0.353372 0.606351 H\n0.383457 0.853372 0.893649 H\n0.383457 0.646628 0.393649 H\n0.616543 0.146628 0.106351 H\n0.595617 0.299661 0.517275 H\n0.404383 0.799661 0.982725 H\n0.404383 0.700339 0.482725 H\n0.595617 0.200339 0.017275 H\n0.446323 0.275036 0.672979 H\n0.553677 0.775036 0.827021 H\n0.553677 0.724964 0.327021 H\n0.446323 0.224964 0.172979 H\n0.530241 0.202195 0.723050 H\n0.469759 0.702195 0.776950 H\n0.469759 0.797805 0.276950 H\n0.530241 0.297805 0.223050 H\n0.574281 0.299357 0.721973 H\n0.425719 0.799357 0.778027 H\n0.425719 0.700643 0.278027 H\n0.574281 0.200643 0.221973 H\n0.721188 0.247538 0.673393 H\n0.278812 0.747538 0.826607 H\n0.278812 0.752462 0.326607 H\n0.721188 0.252462 0.173393 H\n0.669488 0.152013 0.667181 H\n0.330512 0.652013 0.832819 H\n0.330512 0.847987 0.332819 H\n0.669488 0.347987 0.167181 H\n0.700553 0.196369 0.582579 H\n0.299447 0.696369 0.917421 H\n0.299447 0.803631 0.417421 H\n0.700553 0.303631 0.082579 H\n0.181116 0.267582 0.417928 H\n0.818884 0.767582 0.082072 H\n0.818884 0.732418 0.582072 H\n0.181116 0.232418 0.917928 H\n0.123250 0.228032 0.493383 H\n0.876750 0.728032 0.006617 H\n0.876750 0.771968 0.506617 H\n0.123250 0.271968 0.993383 H\n0.219401 0.174627 0.457067 H\n0.780599 0.674627 0.042933 H\n0.780599 0.825373 0.542933 H\n0.219401 0.325373 0.957067 H\n0.148326 0.214346 0.291584 H\n0.851674 0.714346 0.208416 H\n0.851674 0.785654 0.708416 H\n0.148326 0.285654 0.791584 H\n0.173762 0.117090 0.322904 H\n0.826238 0.617090 0.177096 H\n0.826238 0.882910 0.677096 H\n0.173762 0.382910 0.822904 H\n0.051540 0.141923 0.263644 H\n0.948460 0.641923 0.236356 H\n0.948460 0.858077 0.736356 H\n0.051540 0.358077 0.763644 H\n0.008820 0.285399 0.337116 H\n0.991180 0.785399 0.162884 H\n0.991180 0.714601 0.662884 H\n0.008820 0.214601 0.837116 H\n0.923475 0.204587 0.317207 H\n0.076525 0.704587 0.182793 H\n0.076525 0.795413 0.682793 H\n0.923475 0.295413 0.817207 H\n0.952757 0.244918 0.413155 H\n0.047243 0.744918 0.086845 H\n0.047243 0.755082 0.586845 H\n0.952757 0.255082 0.913155 H\n0.972502 0.081822 0.372010 H\n0.027498 0.581822 0.127990 H\n0.027498 0.918178 0.627990 H\n0.972502 0.418178 0.872010 H\n0.102220 0.064226 0.422507 H\n0.897780 0.564226 0.077493 H\n0.897780 0.935774 0.577493 H\n0.102220 0.435774 0.922507 H\n0.015799 0.117852 0.469162 H\n0.984201 0.617852 0.030838 H\n0.984201 0.882148 0.530838 H\n0.015799 0.382148 0.969162 H\n0.494961 0.181430 0.566776 C\n0.505039 0.681430 0.933224 C\n0.505039 0.818570 0.433224 C\n0.494961 0.318570 0.066776 C\n0.566543 0.311958 0.570145 C\n0.433457 0.811958 0.929855 C\n0.433457 0.688042 0.429855 C\n0.566543 0.188042 0.070145 C\n0.526145 0.255053 0.688662 C\n0.473855 0.755053 0.811338 C\n0.473855 0.744947 0.311338 C\n0.526145 0.244947 0.188662 C\n0.671886 0.206136 0.636176 C\n0.328114 0.706136 0.863824 C\n0.328114 0.793864 0.363824 C\n0.671886 0.293864 0.136176 C\n0.155089 0.214994 0.441871 C\n0.844911 0.714994 0.058129 C\n0.844911 0.785006 0.558129 C\n0.155089 0.285006 0.941871 C\n0.114880 0.161615 0.309701 C\n0.885120 0.661615 0.190299 C\n0.885120 0.838385 0.690299 C\n0.114880 0.338385 0.809701 C\n0.982886 0.232307 0.360702 C\n0.017114 0.732307 0.139298 C\n0.017114 0.767693 0.639298 C\n0.982886 0.267693 0.860702 C\n0.038294 0.105124 0.413728 C\n0.961706 0.605124 0.086272 C\n0.961706 0.894876 0.586272 C\n0.038294 0.394876 0.913728 C\n0.967594 0.063539 0.086053 Se\n0.032406 0.563539 0.413947 Se\n0.032406 0.936461 0.913947 Se\n0.967594 0.436461 0.586053 Se\n0.117097 0.067684 0.040253 Se\n0.882903 0.567684 0.459747 Se\n0.882903 0.932316 0.959747 Se\n0.117097 0.432316 0.540253 Se\n0.684288 0.921726 0.179110 Se\n0.315712 0.421726 0.320890 Se\n0.315712 0.078274 0.820890 Se\n0.684288 0.578274 0.679110 Se\n0.719272 0.041547 0.370664 Se\n0.280728 0.541547 0.129336 Se\n0.280728 0.958453 0.629336 Se\n0.719272 0.458453 0.870664 Se\n0.955979 0.912124 0.294872 Se\n0.044021 0.412124 0.205128 Se\n0.044021 0.087876 0.705128 Se\n0.955979 0.587876 0.794872 Se\n0.527744 0.995087 0.253078 Se\n0.472256 0.495087 0.246922 Se\n0.472256 0.004913 0.746922 Se\n0.527744 0.504913 0.753078 Se\n0.853053 0.156424 0.009565 Br\n0.146947 0.656424 0.490435 Br\n0.146947 0.843576 0.990435 Br\n0.853053 0.343576 0.509565 Br\n0.217428 0.163883 0.121282 Br\n0.782572 0.663883 0.378718 Br\n0.782572 0.836117 0.878718 Br\n0.217428 0.336117 0.621282 Br\n0.647738 0.964104 0.045461 Br\n0.352262 0.464104 0.454539 Br\n0.352262 0.035896 0.954539 Br\n0.647738 0.535896 0.545461 Br\n0.613684 0.792658 0.153479 Br\n0.386316 0.292658 0.346521 Br\n0.386316 0.207342 0.846521 Br\n0.613684 0.707342 0.653479 Br\n0.796640 0.057316 0.228694 Br\n0.203360 0.557316 0.271306 Br\n0.203360 0.942684 0.771306 Br\n0.796640 0.442684 0.728694 Br\n0.767181 0.888309 0.343651 Br\n0.232819 0.388309 0.156349 Br\n0.232819 0.111691 0.656349 Br\n0.767181 0.611691 0.843651 Br\n0.672157 0.006510 0.493390 Br\n0.327843 0.506510 0.006610 Br\n0.327843 0.993490 0.506610 Br\n0.672157 0.493490 0.993390 Br\n0.696580 0.181100 0.387194 Br\n0.303420 0.681100 0.112806 Br\n0.303420 0.818900 0.612806 Br\n0.696580 0.318900 0.887194 Br\n0.040746 0.810096 0.373057 Br\n0.959254 0.310096 0.126943 Br\n0.959254 0.189904 0.626943 Br\n0.040746 0.689904 0.873057 Br\n0.099581 0.945993 0.231491 Br\n0.900419 0.445993 0.268509 Br\n0.900419 0.054007 0.768509 Br\n0.099581 0.554007 0.731491 Br\n0.417238 0.064528 0.328838 Br\n0.582762 0.564528 0.171162 Br\n0.582762 0.935472 0.671162 Br\n0.417238 0.435472 0.828838 Br\n0.385055 0.945458 0.154545 Br\n0.614945 0.445458 0.345455 Br\n0.614945 0.054542 0.845455 Br\n0.385055 0.554542 0.654545 Br\n0.564791 0.238718 0.615280 N\n0.435209 0.738718 0.884720 N\n0.435209 0.761282 0.384720 N\n0.564791 0.261282 0.115280 N\n0.072748 0.178441 0.381464 N\n0.927252 0.678441 0.118536 N\n0.927252 0.821559 0.618536 N\n0.072748 0.321559 0.881464 N\n",
"nsites": 208,
"nelements": 5,
"elements": [
"H",
"C",
"Se",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Se",
"density": 2.640880063107955,
"density_atomic": 0.05231174350994057,
"volume": 3976.162636607107,
"volume_molar": 11.512024558798426,
"formula_full": "H96 C32 Se24 Br48 N8",
"formula_reduced": "H12C4Se3Br6N",
"formula_anonymous": "AB3C4D6E12",
"energy": -918.05178441,
"energy_per_atom": -4.4137105019711536,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -889.53178441,
"band_gap": 1.1772,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.531000Z",
"spacegroup": 14
},
{
"id": "mp-758108",
"created_at": "2022-09-04T14:46:56.954058Z",
"structure_string": "Li2 Fe4 P6 O22\n1.0\n4.354845 5.777337 0.000000\n-4.354845 5.777337 0.000000\n0.000000 3.765674 8.000181\nLi Fe P O\n2 4 6 22\ndirect\n0.516400 0.985994 0.262230 Li\n0.014006 0.483600 0.737770 Li\n0.887354 0.357420 0.202884 Fe\n0.357092 0.886264 0.703997 Fe\n0.642580 0.112646 0.797116 Fe\n0.113736 0.642908 0.296003 Fe\n0.550158 0.676286 0.034869 P\n0.957163 0.042837 0.000000 P\n0.678379 0.549731 0.534014 P\n0.323714 0.449842 0.965131 P\n0.042385 0.957615 0.500000 P\n0.450269 0.321621 0.465986 P\n0.987714 0.880260 0.158361 O\n0.880050 0.989901 0.657764 O\n0.757547 0.616459 0.059866 O\n0.533228 0.848206 0.874151 O\n0.384913 0.725495 0.186805 O\n0.954767 0.256898 0.007102 O\n0.616207 0.760609 0.553556 O\n0.512521 0.487479 0.000000 O\n0.850014 0.532563 0.373397 O\n0.728608 0.387307 0.686354 O\n0.256680 0.954596 0.507626 O\n0.743102 0.045233 0.992898 O\n0.274505 0.615087 0.813195 O\n0.151794 0.466772 0.125849 O\n0.489778 0.510222 0.500000 O\n0.383541 0.242453 0.940134 O\n0.045404 0.743320 0.492374 O\n0.612693 0.271392 0.313646 O\n0.467437 0.149986 0.626603 O\n0.239391 0.383793 0.446444 O\n0.119740 0.012286 0.841639 O\n0.010099 0.119950 0.342236 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.1972146058105637,
"density_atomic": 0.08445953875155242,
"volume": 402.5596220696275,
"volume_molar": 7.130207965869703,
"formula_full": "Li2 Fe4 P6 O22",
"formula_reduced": "LiFe2P3O11",
"formula_anonymous": "AB2C3D11",
"energy": -261.08853832,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.563000Z",
"spacegroup": 5
},
{
"id": "mp-1518622",
"created_at": "2022-09-04T14:46:56.272395Z",
"structure_string": "K1 Pr1 Zr2 O6\n1.0\n0.000000 -4.181988 -4.181988\n4.181988 0.000000 -4.181988\n4.181988 -4.181988 0.000000\nK Pr Zr O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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"elements": [
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"Zr",
"O"
],
"chemical_system": "K-O-Pr-Zr",
"density": 5.204308869738565,
"density_atomic": 0.06836308573635717,
"volume": 146.2777739226852,
"volume_molar": 8.809053446218677,
"formula_full": "K1 Pr1 Zr2 O6",
"formula_reduced": "KPrZr2O6",
"formula_anonymous": "ABC2D6",
"energy": -86.46920805,
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"updated_at": "2021-11-28T01:37:50.061000Z",
"spacegroup": 225
},
{
"id": "mp-1235230",
"created_at": "2022-09-04T14:46:57.032747Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n5.956810 0.000000 -0.000158\n-2.978406 5.158716 -0.000074\n-0.000229 -0.000372 15.558153\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333370 0.666704 0.363288 Ba\n0.333330 0.666659 0.789015 Ba\n0.666636 0.333304 0.635565 Ba\n0.666690 0.333353 0.891122 Ba\n0.333334 0.666667 0.066473 Ba\n0.666680 0.333351 0.232757 Ba\n0.666653 0.333319 0.063181 Li\n0.000006 0.000001 0.817943 Nb\n0.999996 0.999999 0.183494 Nb\n0.000005 0.000002 0.000904 Ir\n0.666673 0.333335 0.428816 Cl\n0.333331 0.666667 0.580781 Cl\n0.152549 0.305092 0.913078 O\n0.328362 0.164177 0.757864 O\n0.161173 0.322365 0.245272 O\n0.835809 0.671623 0.757860 O\n0.835817 0.164183 0.757863 O\n0.841932 0.683864 0.088332 O\n0.161170 0.838809 0.245269 O\n0.316126 0.158063 0.088347 O\n0.841931 0.158063 0.088340 O\n0.694916 0.847459 0.913070 O\n0.677626 0.838815 0.245259 O\n0.152552 0.847457 0.913071 O\n",
"nsites": 24,
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"elements": [
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"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 5.112034822412495,
"density_atomic": 0.05019932027748353,
"volume": 478.09412293506676,
"volume_molar": 11.996458770182151,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.39897498000002,
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"updated_at": "2021-11-28T01:37:52.189000Z",
"spacegroup": 156
},
{
"id": "mp-1518804",
"created_at": "2022-09-04T14:46:57.059185Z",
"structure_string": "Ca2 V1 Bi1 O6\n1.0\n-0.000000 -4.140293 -4.140293\n4.140293 -0.000000 -4.140293\n4.140293 -4.140293 -0.000000\nCa V Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 V\n0.000000 -0.000000 -0.000000 Bi\n0.727783 0.272217 0.272217 O\n0.272217 0.727783 0.727783 O\n0.727783 0.272217 0.727783 O\n0.272217 0.727783 0.272217 O\n0.727783 0.727783 0.272217 O\n0.272217 0.272217 0.727783 O\n",
"nsites": 10,
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"elements": [
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"V",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-V",
"density": 5.1013646116073055,
"density_atomic": 0.07044931510478489,
"volume": 141.94602154933943,
"volume_molar": 8.548189220921154,
"formula_full": "Ca2 V1 Bi1 O6",
"formula_reduced": "Ca2VBiO6",
"formula_anonymous": "ABC2D6",
"energy": -70.28905622,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:49.413000Z",
"spacegroup": 225
},
{
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