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{
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"results": [
{
"id": "mp-1182775",
"created_at": "2022-09-04T14:42:26.200589Z",
"structure_string": "H68 Ru4 N24 Cl12 O8\n1.0\n7.445814 0.000000 0.000000\n0.000000 12.629988 0.000000\n0.000000 0.000000 18.893673\nH Ru N Cl O\n68 4 24 12 8\ndirect\n0.357641 0.992689 0.788749 H\n0.857641 0.007311 0.211251 H\n0.857641 0.507311 0.288749 H\n0.357641 0.492689 0.711251 H\n0.227696 0.351639 0.822649 H\n0.727696 0.648361 0.177351 H\n0.727696 0.148361 0.322649 H\n0.227696 0.851639 0.677351 H\n0.001666 0.111605 0.569739 H\n0.501666 0.888395 0.430261 H\n0.501666 0.388395 0.069739 H\n0.001666 0.611605 0.930261 H\n0.960664 0.089605 0.484621 H\n0.460664 0.910395 0.515379 H\n0.460664 0.410395 0.984621 H\n0.960664 0.589605 0.015379 H\n0.123651 0.296071 0.456970 H\n0.623651 0.703929 0.543030 H\n0.623651 0.203929 0.956970 H\n0.123651 0.796071 0.043030 H\n0.410775 0.159980 0.486564 H\n0.910775 0.840020 0.513436 H\n0.910775 0.340020 0.986564 H\n0.410775 0.659980 0.013436 H\n0.796085 0.113599 0.540229 H\n0.296085 0.886401 0.459771 H\n0.296085 0.386401 0.040229 H\n0.796085 0.613599 0.959771 H\n0.419305 0.108187 0.575237 H\n0.919305 0.891813 0.424763 H\n0.919305 0.391813 0.075237 H\n0.419305 0.608187 0.924763 H\n0.879664 0.390807 0.619503 H\n0.379664 0.609193 0.380497 H\n0.379664 0.109193 0.119503 H\n0.879664 0.890807 0.880497 H\n0.901044 0.462293 0.695568 H\n0.401044 0.537707 0.304432 H\n0.401044 0.037707 0.195568 H\n0.901044 0.962293 0.804432 H\n0.162038 0.338679 0.793794 H\n0.662038 0.661321 0.206206 H\n0.662038 0.161321 0.293794 H\n0.162038 0.838679 0.706206 H\n0.620910 0.244378 0.808200 H\n0.120910 0.755622 0.191800 H\n0.120910 0.255622 0.308200 H\n0.620910 0.744378 0.691800 H\n0.583367 0.174349 0.730945 H\n0.083367 0.825651 0.269055 H\n0.083367 0.325651 0.230945 H\n0.583367 0.674349 0.769055 H\n0.925613 0.121277 0.719804 H\n0.425613 0.878723 0.280196 H\n0.425613 0.378723 0.219804 H\n0.925613 0.621277 0.780196 H\n0.808805 0.330291 0.472259 H\n0.308805 0.669709 0.527741 H\n0.308805 0.169709 0.972259 H\n0.808805 0.830291 0.027741 H\n0.878781 0.429680 0.421067 H\n0.378781 0.570320 0.578933 H\n0.378781 0.070320 0.921067 H\n0.878781 0.929680 0.078933 H\n0.752127 0.453055 0.490398 H\n0.252127 0.546945 0.509602 H\n0.252127 0.046945 0.990398 H\n0.752127 0.953055 0.009602 H\n0.099829 0.631983 0.300267 Ru\n0.599829 0.368017 0.699733 Ru\n0.599829 0.868017 0.800267 Ru\n0.099829 0.131983 0.199733 Ru\n0.273411 0.099054 0.949926 N\n0.773411 0.900946 0.050074 N\n0.773411 0.400946 0.449926 N\n0.273411 0.599054 0.550074 N\n0.924786 0.134227 0.527451 N\n0.424786 0.865773 0.472549 N\n0.424786 0.365773 0.027451 N\n0.924786 0.634227 0.972549 N\n0.453882 0.163175 0.537699 N\n0.953882 0.836825 0.462301 N\n0.953882 0.336825 0.037699 N\n0.453882 0.663175 0.962301 N\n0.819192 0.416920 0.664734 N\n0.319192 0.583080 0.335266 N\n0.319192 0.083080 0.164734 N\n0.819192 0.916920 0.835266 N\n0.598995 0.246588 0.754987 N\n0.098995 0.753412 0.245013 N\n0.098995 0.253412 0.254987 N\n0.598995 0.746588 0.745013 N\n0.511443 0.257005 0.559330 N\n0.011443 0.742995 0.440670 N\n0.011443 0.242995 0.059330 N\n0.511443 0.757005 0.940670 N\n0.098512 0.128096 0.713829 Cl\n0.598512 0.871904 0.286171 Cl\n0.598512 0.371904 0.213829 Cl\n0.098512 0.628096 0.786171 Cl\n0.759926 0.172329 0.920189 Cl\n0.259926 0.827671 0.079811 Cl\n0.259926 0.327671 0.420189 Cl\n0.759926 0.672329 0.579811 Cl\n0.630345 0.478234 0.801461 Cl\n0.130345 0.521766 0.198539 Cl\n0.130345 0.021766 0.301461 Cl\n0.630345 0.978234 0.698539 Cl\n0.383961 0.439431 0.674872 O\n0.883961 0.560569 0.325128 O\n0.883961 0.060569 0.174872 O\n0.383961 0.939431 0.825128 O\n0.544285 0.754181 0.875048 O\n0.044285 0.245819 0.124952 O\n0.044285 0.745819 0.375048 O\n0.544285 0.254181 0.624952 O\n",
"nsites": 116,
"nelements": 5,
"elements": [
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Ru",
"density": 1.2732861540894633,
"density_atomic": 0.06528696403646679,
"volume": 1776.7712392815029,
"volume_molar": 9.224109052821424,
"formula_full": "H68 Ru4 N24 Cl12 O8",
"formula_reduced": "H17RuN6Cl3O2",
"formula_anonymous": "AB2C3D6E17",
"energy": -583.4240224600001,
"energy_per_atom": -5.029517435000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -561.89602246,
"band_gap": 1.5332,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.113000Z",
"spacegroup": 33
},
{
"id": "mp-766120",
"created_at": "2022-09-04T14:46:03.425893Z",
"structure_string": "Li18 V6 Si12 O42\n1.0\n13.083433 0.000000 0.000000\n0.000000 8.629374 0.000000\n0.000000 4.302941 7.495263\nLi V Si O\n18 6 12 42\ndirect\n0.896503 0.978470 0.688909 Li\n0.566649 0.978794 0.690062 Li\n0.218133 0.669073 0.665026 Li\n0.734302 0.668529 0.665929 Li\n0.462805 0.002270 0.997570 Li\n0.962805 0.997730 0.002430 Li\n0.565504 0.691901 0.331292 Li\n0.898588 0.691510 0.332704 Li\n0.897889 0.336324 0.973140 Li\n0.566075 0.333800 0.974083 Li\n0.066075 0.666200 0.025917 Li\n0.397889 0.663676 0.026860 Li\n0.398588 0.308490 0.667296 Li\n0.065504 0.308099 0.668708 Li\n0.234302 0.331471 0.334071 Li\n0.718133 0.330927 0.334974 Li\n0.066649 0.021206 0.309938 Li\n0.396503 0.021530 0.311091 Li\n0.231293 0.997799 0.997868 V\n0.731293 0.002201 0.002132 V\n0.509466 0.668473 0.665497 V\n0.955944 0.668605 0.665300 V\n0.455944 0.331395 0.334700 V\n0.009466 0.331527 0.334503 V\n0.345219 0.976633 0.672238 Si\n0.120139 0.979486 0.671152 Si\n0.120745 0.674376 0.348872 Si\n0.345196 0.675713 0.350751 Si\n0.120746 0.351371 0.974476 Si\n0.344707 0.352820 0.971681 Si\n0.844707 0.647180 0.028319 Si\n0.620746 0.648629 0.025524 Si\n0.845196 0.324287 0.649249 Si\n0.620745 0.325624 0.651128 Si\n0.620139 0.020514 0.328848 Si\n0.845219 0.023367 0.327762 Si\n0.841575 0.869049 0.928994 O\n0.626277 0.869688 0.925026 O\n0.232398 0.874500 0.693489 O\n0.036871 0.814864 0.754405 O\n0.429237 0.814194 0.756338 O\n0.605412 0.883212 0.537726 O\n0.859978 0.883209 0.535745 O\n0.842728 0.931663 0.201939 O\n0.859638 0.583791 0.879258 O\n0.625436 0.927069 0.205354 O\n0.605048 0.581913 0.879780 O\n0.036821 0.757892 0.429708 O\n0.429532 0.759421 0.429573 O\n0.232630 0.696397 0.432293 O\n0.342563 0.798605 0.133264 O\n0.232561 0.436655 0.869639 O\n0.126048 0.795227 0.132249 O\n0.429506 0.431796 0.810232 O\n0.036655 0.432977 0.811235 O\n0.605108 0.540099 0.578877 O\n0.860515 0.538943 0.579879 O\n0.360515 0.461057 0.420121 O\n0.105108 0.459901 0.421123 O\n0.536655 0.567023 0.188765 O\n0.929506 0.568204 0.189768 O\n0.626048 0.204773 0.867751 O\n0.732561 0.563345 0.130361 O\n0.842563 0.201395 0.866736 O\n0.732630 0.303603 0.567707 O\n0.929532 0.240579 0.570427 O\n0.536821 0.242108 0.570292 O\n0.105048 0.418087 0.120220 O\n0.125436 0.072931 0.794646 O\n0.359638 0.416209 0.120742 O\n0.342728 0.068337 0.798061 O\n0.359978 0.116791 0.464255 O\n0.105412 0.116788 0.462274 O\n0.929237 0.185806 0.243662 O\n0.536871 0.185136 0.245595 O\n0.732398 0.125500 0.306511 O\n0.126277 0.130312 0.074974 O\n0.341575 0.130951 0.071006 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.8248758902850253,
"density_atomic": 0.09217363603963862,
"volume": 846.2289582072758,
"volume_molar": 6.533474232708169,
"formula_full": "Li18 V6 Si12 O42",
"formula_reduced": "Li3VSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -583.49056849,
"energy_per_atom": -7.480648313974359,
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"energy_uncorrected": -544.43656849,
"band_gap": 2.2777000000000003,
"is_gap_direct": true,
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"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.733000Z",
"spacegroup": 4
},
{
"id": "mp-780780",
"created_at": "2022-09-04T14:46:41.192038Z",
"structure_string": "Li4 Mn12 P12 O44\n1.0\n9.846012 0.000000 0.000000\n0.000000 10.126800 0.000000\n0.000000 5.691827 9.114671\nLi Mn P O\n4 12 12 44\ndirect\n0.804742 0.349986 0.115204 Li\n0.695258 0.349986 0.615204 Li\n0.304742 0.650014 0.384796 Li\n0.195258 0.650014 0.884796 Li\n0.882633 0.717182 0.651397 Mn\n0.639114 0.092560 0.390450 Mn\n0.364914 0.084021 0.229121 Mn\n0.382633 0.282818 0.848603 Mn\n0.864914 0.915979 0.270879 Mn\n0.860886 0.092560 0.890450 Mn\n0.139114 0.907440 0.109550 Mn\n0.135086 0.084021 0.729121 Mn\n0.617367 0.717182 0.151397 Mn\n0.635086 0.915979 0.770879 Mn\n0.360886 0.907440 0.609550 Mn\n0.117367 0.282818 0.348603 Mn\n0.564611 0.598886 0.760952 P\n0.064611 0.401114 0.739048 P\n0.069565 0.239817 0.059638 P\n0.654619 0.117250 0.057219 P\n0.154619 0.882750 0.442781 P\n0.430435 0.239817 0.559638 P\n0.569565 0.760183 0.440362 P\n0.845381 0.117250 0.557219 P\n0.345381 0.882750 0.942781 P\n0.930435 0.760183 0.940362 P\n0.935389 0.598886 0.260952 P\n0.435389 0.401114 0.239048 P\n0.211998 0.767620 0.596156 O\n0.716804 0.576588 0.787209 O\n0.530947 0.616995 0.600346 O\n0.470797 0.467169 0.863453 O\n0.478259 0.241468 0.264296 O\n0.010272 0.285158 0.163191 O\n0.970797 0.532831 0.636547 O\n0.030947 0.383005 0.899654 O\n0.216804 0.423412 0.712791 O\n0.212786 0.048822 0.396760 O\n0.223876 0.218219 0.059949 O\n0.716194 0.147960 0.175328 O\n0.711998 0.232380 0.903844 O\n0.497503 0.119754 0.057291 O\n0.498623 0.910553 0.417929 O\n0.998623 0.089447 0.082071 O\n0.021741 0.241468 0.764296 O\n0.997504 0.880246 0.442709 O\n0.489728 0.285158 0.663191 O\n0.216194 0.852040 0.324672 O\n0.287214 0.048822 0.896760 O\n0.276124 0.218219 0.559949 O\n0.723876 0.781781 0.440051 O\n0.712786 0.951178 0.103240 O\n0.783806 0.147960 0.675328 O\n0.510272 0.714842 0.336809 O\n0.002497 0.119754 0.557291 O\n0.978259 0.758532 0.235704 O\n0.001377 0.910553 0.917929 O\n0.501377 0.089447 0.582071 O\n0.502497 0.880246 0.942709 O\n0.288002 0.767620 0.096156 O\n0.283806 0.852040 0.824672 O\n0.776124 0.781781 0.940051 O\n0.787214 0.951178 0.603240 O\n0.783196 0.576588 0.287209 O\n0.969053 0.616995 0.100346 O\n0.029203 0.467169 0.363453 O\n0.989728 0.714842 0.836809 O\n0.521741 0.758532 0.735704 O\n0.529203 0.532831 0.136547 O\n0.469053 0.383005 0.399654 O\n0.283196 0.423412 0.212791 O\n0.788002 0.232380 0.403844 O\n",
"nsites": 72,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2206891271332463,
"density_atomic": 0.07922439030400738,
"volume": 908.8110331138521,
"volume_molar": 7.601372174517554,
"formula_full": "Li4 Mn12 P12 O44",
"formula_reduced": "LiMn3P3O11",
"formula_anonymous": "AB3C3D11",
"energy": -583.49172606,
"energy_per_atom": -8.104051750833333,
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"energy_uncorrected": -533.24772606,
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"updated_at": "2021-11-28T01:37:48.320000Z",
"spacegroup": 14
},
{
"id": "mp-766208",
"created_at": "2022-09-04T14:43:14.686528Z",
"structure_string": "Ba6 Li2 Ti10 Nb6 O42\n1.0\n4.600198 -8.014353 0.000000\n4.600198 8.014353 0.000000\n0.000000 0.000000 11.745933\nBa Li Ti Nb O\n6 2 10 6 42\ndirect\n0.404876 0.996763 0.750127 Ba\n0.595124 0.003237 0.250127 Ba\n0.996763 0.404876 0.750127 Ba\n0.003237 0.595124 0.250127 Ba\n0.402798 0.402798 0.251222 Ba\n0.597202 0.597202 0.751222 Ba\n0.994778 0.994778 0.754056 Li\n0.005222 0.005222 0.254056 Li\n0.251415 0.999950 0.089390 Ti\n0.245935 0.995327 0.406680 Ti\n0.748585 0.000050 0.589390 Ti\n0.754065 0.004673 0.906680 Ti\n0.995327 0.245935 0.406680 Ti\n0.999950 0.251415 0.089390 Ti\n0.248074 0.248074 0.915540 Ti\n0.000050 0.748585 0.589390 Ti\n0.004673 0.754065 0.906680 Ti\n0.751926 0.751926 0.415540 Ti\n0.666493 0.330596 0.997237 Nb\n0.669404 0.333507 0.497237 Nb\n0.245917 0.245917 0.590743 Nb\n0.330596 0.666493 0.997237 Nb\n0.333507 0.669404 0.497237 Nb\n0.754083 0.754083 0.090743 Nb\n0.202095 0.998637 0.926820 O\n0.204822 0.001146 0.573632 O\n0.202411 0.998535 0.249367 O\n0.480660 0.166450 0.100949 O\n0.478805 0.167041 0.401357 O\n0.797589 0.001465 0.749367 O\n0.797905 0.001363 0.426820 O\n0.795178 0.998854 0.073632 O\n0.479512 0.312952 0.899742 O\n0.484937 0.316301 0.603840 O\n0.686474 0.168527 0.895891 O\n0.688157 0.168520 0.599747 O\n0.831480 0.311843 0.099747 O\n0.831473 0.313526 0.395891 O\n0.687048 0.520488 0.399742 O\n0.683699 0.515063 0.103840 O\n0.998637 0.202095 0.926820 O\n0.001146 0.204822 0.573632 O\n0.998535 0.202411 0.249367 O\n0.832959 0.521195 0.901357 O\n0.833550 0.519340 0.600949 O\n0.199975 0.199975 0.422530 O\n0.203625 0.203625 0.074254 O\n0.196787 0.196787 0.752107 O\n0.166450 0.480660 0.100949 O\n0.167041 0.478805 0.401357 O\n0.001465 0.797589 0.749367 O\n0.001363 0.797905 0.426820 O\n0.998854 0.795178 0.073632 O\n0.312952 0.479512 0.899742 O\n0.316301 0.484937 0.603840 O\n0.168520 0.688157 0.599747 O\n0.168527 0.686474 0.895891 O\n0.313526 0.831473 0.395891 O\n0.311843 0.831480 0.099747 O\n0.520488 0.687048 0.399742 O\n0.515063 0.683699 0.103840 O\n0.519340 0.833550 0.600949 O\n0.521195 0.832959 0.901357 O\n0.803213 0.803213 0.252107 O\n0.796375 0.796375 0.574254 O\n0.800025 0.800025 0.922530 O\n",
"nsites": 66,
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"elements": [
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"Li",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ba-Li-Nb-O-Ti",
"density": 4.881266854410134,
"density_atomic": 0.07620464220992375,
"volume": 866.0889689395478,
"volume_molar": 7.9025904267230676,
"formula_full": "Ba6 Li2 Ti10 Nb6 O42",
"formula_reduced": "Ba3LiTi5Nb3O21",
"formula_anonymous": "AB3C3D5E21",
"energy": -583.49884638,
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"energy_uncorrected": -554.64484638,
"band_gap": 1.8373,
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"total_magnetization": 7.68e-05,
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"updated_at": "2021-11-28T01:36:12.223000Z",
"spacegroup": 36
},
{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.437000Z",
"spacegroup": 205
}
]
}