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{
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"results": [
{
"id": "mp-772586",
"created_at": "2022-09-04T14:42:01.571131Z",
"structure_string": "Li8 Cr8 O28\n1.0\n7.321587 0.000000 0.000000\n0.000000 6.107931 0.000000\n0.000000 4.112765 13.320986\nLi Cr O\n8 8 28\ndirect\n0.141607 0.737860 0.091114 Li\n0.874480 0.264181 0.166799 Li\n0.374480 0.735819 0.333201 Li\n0.641607 0.262140 0.408886 Li\n0.358393 0.737860 0.591114 Li\n0.625520 0.264181 0.666799 Li\n0.125520 0.735819 0.833201 Li\n0.858393 0.262140 0.908886 Li\n0.352723 0.227528 0.097652 Cr\n0.728754 0.803512 0.117347 Cr\n0.228754 0.196488 0.382653 Cr\n0.852723 0.772472 0.402348 Cr\n0.147277 0.227528 0.597652 Cr\n0.771246 0.803512 0.617347 Cr\n0.271246 0.196488 0.882653 Cr\n0.647277 0.772472 0.902348 Cr\n0.572572 0.768298 0.025897 O\n0.200864 0.432852 0.080665 O\n0.832660 0.056119 0.077943 O\n0.524155 0.271073 0.162580 O\n0.260587 0.972321 0.147610 O\n0.887291 0.602348 0.135569 O\n0.614832 0.778758 0.218558 O\n0.114832 0.221242 0.281442 O\n0.760587 0.027679 0.352390 O\n0.024155 0.728927 0.337420 O\n0.387291 0.397652 0.364431 O\n0.332660 0.943881 0.422057 O\n0.700864 0.567148 0.419335 O\n0.072572 0.231702 0.474103 O\n0.927428 0.768298 0.525897 O\n0.299136 0.432852 0.580665 O\n0.667340 0.056119 0.577943 O\n0.612709 0.602348 0.635569 O\n0.975845 0.271073 0.662580 O\n0.239413 0.972321 0.647610 O\n0.885168 0.778758 0.718558 O\n0.385168 0.221242 0.781442 O\n0.112709 0.397652 0.864431 O\n0.739413 0.027679 0.852390 O\n0.475845 0.728927 0.837420 O\n0.167340 0.943881 0.922057 O\n0.799136 0.567148 0.919335 O\n0.427428 0.231702 0.974103 O\n",
"nsites": 44,
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"elements": [
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"Cr",
"O"
],
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"density": 2.5630416471906416,
"density_atomic": 0.07386130132815999,
"volume": 595.7111397822716,
"volume_molar": 8.153309854701991,
"formula_full": "Li8 Cr8 O28",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -311.93456188,
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"updated_at": "2021-11-28T01:35:37.199000Z",
"spacegroup": 14
},
{
"id": "mp-1234213",
"created_at": "2022-09-04T14:41:59.383811Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.217920 0.295083 -2.496741\n-2.273179 9.656248 -1.434397\n0.005767 -0.177153 9.472283\nSr Mg Te O\n6 1 8 22\ndirect\n0.289007 0.998064 0.120964 Sr\n0.726089 0.970449 0.908205 Sr\n0.840002 0.060451 0.345911 Sr\n0.163145 0.926708 0.677423 Sr\n0.313928 0.532158 0.612571 Sr\n0.698106 0.461384 0.368583 Sr\n0.191062 0.230324 0.890186 Mg\n0.051121 0.292654 0.190745 Te\n0.955726 0.682574 0.809050 Te\n0.888575 0.294552 0.671347 Te\n0.015737 0.734920 0.241205 Te\n0.504305 0.696194 0.043122 Te\n0.563904 0.304681 0.947378 Te\n0.538277 0.818563 0.477396 Te\n0.420135 0.181578 0.509714 Te\n0.983174 0.589194 0.628380 O\n0.023639 0.404318 0.370860 O\n0.500634 0.626867 0.451211 O\n0.491026 0.369017 0.516711 O\n0.794869 0.193499 0.132491 O\n0.209572 0.786456 0.892598 O\n0.667017 0.193440 0.701411 O\n0.314902 0.828550 0.307902 O\n0.442352 0.860114 0.635279 O\n0.540575 0.116859 0.374482 O\n0.012762 0.135471 0.654387 O\n0.993309 0.859485 0.402905 O\n0.456246 0.346019 0.100029 O\n0.562913 0.681341 0.865755 O\n0.589359 0.890249 0.117587 O\n0.416996 0.117373 0.888681 O\n0.974353 0.844278 0.093501 O\n0.056260 0.138998 0.001208 O\n0.159660 0.161783 0.313233 O\n0.858448 0.830945 0.730400 O\n0.729853 0.638434 0.176752 O\n0.354626 0.359196 0.802663 O\n",
"nsites": 37,
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"elements": [
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"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.809675345016567,
"density_atomic": 0.05573546262100283,
"volume": 663.8502357394494,
"volume_molar": 10.804863684276075,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -227.33289383,
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"updated_at": "2021-11-28T01:35:42.905000Z",
"spacegroup": 1
},
{
"id": "mp-1034355",
"created_at": "2022-09-04T14:42:05.771990Z",
"structure_string": "Na1 Mg14 Bi1 O16\n1.0\n8.721245 0.000000 0.000000\n0.000000 8.721245 -0.000000\n0.000000 0.000000 4.404869\nNa Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.243969 0.500000 Mg\n0.000000 0.756031 0.500000 Mg\n0.500000 0.232959 0.500000 Mg\n0.500000 0.767041 0.500000 Mg\n0.243969 0.000000 0.500000 Mg\n0.232959 0.500000 0.500000 Mg\n0.756031 0.000000 0.500000 Mg\n0.767041 0.500000 0.500000 Mg\n0.238493 0.238493 0.000000 Mg\n0.238493 0.761507 -0.000000 Mg\n0.761507 0.238493 0.000000 Mg\n0.761507 0.761507 0.000000 Mg\n0.500000 0.500000 0.000000 Bi\n0.262873 0.000000 0.000000 O\n0.234707 0.500000 0.000000 O\n0.737127 0.000000 -0.000000 O\n0.765293 0.500000 -0.000000 O\n0.251965 0.251965 0.500000 O\n0.251965 0.748035 0.500000 O\n0.748035 0.251965 0.500000 O\n0.748035 0.748035 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.262873 -0.000000 O\n0.000000 0.737127 0.000000 O\n0.500000 0.234707 0.000000 O\n0.500000 0.765293 -0.000000 O\n",
"nsites": 32,
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"elements": [
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"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Na-O",
"density": 4.104973730825726,
"density_atomic": 0.09551245481090853,
"volume": 335.0348398368802,
"volume_molar": 6.305084265630462,
"formula_full": "Na1 Mg14 Bi1 O16",
"formula_reduced": "NaMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -195.92234269,
"energy_per_atom": -6.1225732090625,
"energy_above_hull": null,
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"energy_uncorrected": -184.93034269,
"band_gap": 2.1251999999999995,
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"updated_at": "2021-11-28T01:35:32.741000Z",
"spacegroup": 123
},
{
"id": "mp-1198259",
"created_at": "2022-09-04T14:42:00.942688Z",
"structure_string": "Si4 P8 H72 C24 Br16\n1.0\n8.814413 0.000000 0.000000\n0.000000 14.179272 0.000000\n0.000000 6.106677 13.997207\nSi P H C Br\n4 8 72 24 16\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.794413 0.052547 0.076709 P\n0.294413 0.447453 0.923291 P\n0.205587 0.947453 0.923291 P\n0.705587 0.552547 0.076709 P\n0.705269 0.384393 0.582528 P\n0.205269 0.115607 0.417472 P\n0.294731 0.615607 0.417472 P\n0.794731 0.884393 0.582528 P\n0.593897 0.976956 0.190064 H\n0.093897 0.523044 0.809936 H\n0.406103 0.023044 0.809936 H\n0.906103 0.476956 0.190064 H\n0.663766 0.889511 0.140653 H\n0.163766 0.610489 0.859347 H\n0.336234 0.110489 0.859347 H\n0.836234 0.389511 0.140653 H\n0.770482 0.910549 0.230901 H\n0.270482 0.589451 0.769099 H\n0.229518 0.089451 0.769099 H\n0.729518 0.410549 0.230901 H\n0.923532 0.098636 0.193087 H\n0.423532 0.401364 0.806913 H\n0.076468 0.901364 0.806913 H\n0.576468 0.598636 0.193087 H\n0.899392 0.206818 0.080352 H\n0.399392 0.293182 0.919648 H\n0.100608 0.793182 0.919648 H\n0.600608 0.706818 0.080352 H\n0.742444 0.161262 0.160688 H\n0.242444 0.338738 0.839312 H\n0.257556 0.838738 0.839312 H\n0.757556 0.661262 0.160688 H\n0.551915 0.134901 0.035453 H\n0.051915 0.365099 0.964547 H\n0.448085 0.865099 0.964547 H\n0.948085 0.634901 0.035453 H\n0.690753 0.196711 0.944431 H\n0.190753 0.303289 0.055569 H\n0.309247 0.803289 0.055569 H\n0.809247 0.696711 0.944431 H\n0.608016 0.077356 0.954290 H\n0.108016 0.422644 0.045710 H\n0.391984 0.922644 0.045710 H\n0.891984 0.577356 0.954290 H\n0.579055 0.261011 0.720797 H\n0.079055 0.238989 0.279203 H\n0.420945 0.738989 0.279203 H\n0.920945 0.761011 0.720797 H\n0.585504 0.220013 0.624283 H\n0.085504 0.279987 0.375717 H\n0.414496 0.779987 0.375717 H\n0.914496 0.720013 0.624283 H\n0.752261 0.209698 0.695428 H\n0.252261 0.290302 0.304572 H\n0.247739 0.790302 0.304572 H\n0.747739 0.709698 0.695428 H\n0.926483 0.385467 0.674055 H\n0.426483 0.114533 0.325945 H\n0.073517 0.614533 0.325945 H\n0.573517 0.885467 0.674055 H\n0.848623 0.512699 0.612842 H\n0.348623 0.987301 0.387158 H\n0.151377 0.487301 0.387158 H\n0.651377 0.012699 0.612842 H\n0.760365 0.424367 0.719333 H\n0.260365 0.075633 0.280667 H\n0.239635 0.575633 0.280667 H\n0.739635 0.924367 0.719333 H\n0.790058 0.307650 0.475441 H\n0.290058 0.192350 0.524559 H\n0.209942 0.692350 0.524559 H\n0.709942 0.807650 0.475441 H\n0.860657 0.436111 0.441737 H\n0.360657 0.063889 0.558263 H\n0.139343 0.563889 0.558263 H\n0.639343 0.936111 0.441737 H\n0.943156 0.330725 0.541328 H\n0.443156 0.169275 0.458672 H\n0.056844 0.669275 0.458672 H\n0.556844 0.830725 0.541328 H\n0.695778 0.946525 0.168885 C\n0.195778 0.553475 0.831115 C\n0.304222 0.053475 0.831115 C\n0.804222 0.446525 0.168885 C\n0.845646 0.138151 0.133820 C\n0.345646 0.361849 0.866180 C\n0.154354 0.861849 0.866180 C\n0.654354 0.638151 0.133820 C\n0.645814 0.122248 0.993862 C\n0.145814 0.377752 0.006138 C\n0.354186 0.877752 0.006138 C\n0.854186 0.622248 0.993862 C\n0.650134 0.255734 0.664091 C\n0.150134 0.244266 0.335909 C\n0.349866 0.744266 0.335909 C\n0.849866 0.755734 0.664091 C\n0.821777 0.431596 0.654599 C\n0.321777 0.068404 0.345401 C\n0.178223 0.568404 0.345401 C\n0.678223 0.931596 0.654599 C\n0.838186 0.362722 0.501688 C\n0.338186 0.137278 0.498312 C\n0.161814 0.637278 0.498312 C\n0.661814 0.862722 0.501688 C\n0.189552 0.063099 0.079503 Br\n0.689552 0.436901 0.920497 Br\n0.810448 0.936901 0.920497 Br\n0.310448 0.563099 0.079503 Br\n0.988363 0.170410 0.869696 Br\n0.488363 0.329590 0.130304 Br\n0.011637 0.829590 0.130304 Br\n0.511637 0.670410 0.869696 Br\n0.692136 0.623558 0.407604 Br\n0.192136 0.876442 0.592396 Br\n0.307864 0.376442 0.592396 Br\n0.807864 0.123558 0.407604 Br\n0.498353 0.424094 0.382508 Br\n0.998353 0.075906 0.617492 Br\n0.501647 0.575906 0.617492 Br\n0.001647 0.924094 0.382508 Br\n",
"nsites": 124,
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"elements": [
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-H-P-Si",
"density": 1.8978654030681643,
"density_atomic": 0.07088151161098256,
"volume": 1749.3983576499675,
"volume_molar": 8.496067060549136,
"formula_full": "Si4 P8 H72 C24 Br16",
"formula_reduced": "SiP2H18(C3Br2)2",
"formula_anonymous": "AB2C4D6E18",
"energy": -603.06705914,
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"updated_at": "2021-11-28T01:35:36.220000Z",
"spacegroup": 14
},
{
"id": "mp-20073",
"created_at": "2022-09-04T14:41:57.370522Z",
"structure_string": "Ti4 Fe4 O12\n1.0\n5.232802 0.000000 0.000000\n0.000000 5.291059 0.000000\n0.000000 0.000000 7.540401\nTi Fe O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.507990 0.460447 0.750000 Fe\n0.007990 0.039553 0.250000 Fe\n0.992010 0.960447 0.750000 Fe\n0.492010 0.539553 0.250000 Fe\n0.105246 0.443235 0.250000 O\n0.605246 0.056765 0.750000 O\n0.394754 0.943235 0.250000 O\n0.894754 0.556765 0.750000 O\n0.823190 0.818097 0.443283 O\n0.176810 0.181903 0.556717 O\n0.823190 0.818097 0.056717 O\n0.323190 0.681903 0.943283 O\n0.323190 0.681903 0.556717 O\n0.676810 0.318097 0.056717 O\n0.176810 0.181903 0.943283 O\n0.676810 0.318097 0.443283 O\n",
"nsites": 20,
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"elements": [
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"Fe",
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],
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"density": 4.826724611592713,
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"volume": 208.77156595728877,
"volume_molar": 6.2862587844020865,
"formula_full": "Ti4 Fe4 O12",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:32.001000Z",
"spacegroup": 62
},
{
"id": "mp-1201514",
"created_at": "2022-09-04T14:41:47.211414Z",
"structure_string": "K8 Ru4 O20\n1.0\n6.718642 0.000000 0.000000\n0.000000 8.047159 0.000000\n0.000000 0.000000 10.603032\nK Ru O\n8 4 20\ndirect\n0.377723 0.609260 0.457829 K\n0.877723 0.890740 0.542171 K\n0.622277 0.109260 0.042171 K\n0.122277 0.390740 0.957829 K\n0.025254 0.753437 0.194344 K\n0.525254 0.746563 0.805656 K\n0.974746 0.253437 0.305656 K\n0.474746 0.246563 0.694344 K\n0.415276 0.062966 0.381280 Ru\n0.915276 0.437034 0.618720 Ru\n0.584724 0.562966 0.118720 Ru\n0.084724 0.937034 0.881280 Ru\n0.989980 0.531235 0.468041 O\n0.489980 0.968765 0.531959 O\n0.010020 0.031235 0.031959 O\n0.510020 0.468765 0.968041 O\n0.204292 0.921736 0.378449 O\n0.704292 0.578264 0.621551 O\n0.795708 0.421736 0.121551 O\n0.295708 0.078264 0.878449 O\n0.654981 0.633043 0.275458 O\n0.154981 0.866957 0.724542 O\n0.345019 0.133043 0.224542 O\n0.845019 0.366957 0.775458 O\n0.338845 0.521468 0.178332 O\n0.838845 0.978532 0.821668 O\n0.661155 0.021468 0.321668 O\n0.161155 0.478532 0.678332 O\n0.635019 0.759211 0.049661 O\n0.135019 0.740789 0.950339 O\n0.364981 0.259211 0.450339 O\n0.864981 0.240789 0.549661 O\n",
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"elements": [
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"spacegroup": 19
},
{
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