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{
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"results": [
{
"id": "mp-1219489",
"created_at": "2022-09-04T14:41:12.238614Z",
"structure_string": "Sc1 Se2 O10\n1.0\n5.326108 0.000000 0.000000\n2.374224 4.794263 0.000000\n2.378262 0.363946 8.564148\nSc Se O\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.428465 0.373079 0.805729 Se\n0.571535 0.626921 0.194271 Se\n0.761700 0.253564 0.833509 O\n0.273511 0.720011 0.819039 O\n0.238300 0.746436 0.166491 O\n0.726489 0.279989 0.180961 O\n0.432474 0.298840 0.628598 O\n0.567526 0.701160 0.371402 O\n0.244732 0.231113 0.946137 O\n0.755268 0.768887 0.053863 O\n0.193955 0.020806 0.494012 O\n0.806045 0.979194 0.505988 O\n",
"nsites": 13,
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"spacegroup": 2
},
{
"id": "mp-1246186",
"created_at": "2022-09-04T14:41:12.240366Z",
"structure_string": "Ti2 Ge8 N8\n1.0\n5.189665 0.556253 -0.391671\n2.391315 6.567916 -0.669235\n1.111380 2.064709 7.441029\nTi Ge N\n2 8 8\ndirect\n0.790129 0.881405 0.757796 Ti\n0.209871 0.118595 0.242204 Ti\n0.796017 0.558866 0.140223 Ge\n0.203983 0.441134 0.859777 Ge\n0.725842 0.196507 0.944752 Ge\n0.274158 0.803493 0.055248 Ge\n0.702107 0.543303 0.550696 Ge\n0.297893 0.456697 0.449304 Ge\n0.258198 0.994557 0.626624 Ge\n0.741802 0.005443 0.373376 Ge\n0.013144 0.601822 0.641570 N\n0.986856 0.398178 0.358430 N\n0.032850 0.687241 0.983552 N\n0.967150 0.312759 0.016448 N\n0.481179 0.826465 0.839194 N\n0.518821 0.173535 0.160806 N\n0.497503 0.848342 0.421983 N\n0.502497 0.151658 0.578017 N\n",
"nsites": 18,
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"elements": [
"Ti",
"Ge",
"N"
],
"chemical_system": "Ge-N-Ti",
"density": 5.210574676436196,
"density_atomic": 0.07159503277075965,
"volume": 251.41408982427947,
"volume_molar": 8.411394655383859,
"formula_full": "Ti2 Ge8 N8",
"formula_reduced": "Ti(GeN)4",
"formula_anonymous": "AB4C4",
"energy": -123.28137037,
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"total_magnetization": 4.4e-06,
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"updated_at": "2021-11-28T01:35:11.781000Z",
"spacegroup": 2
},
{
"id": "mp-758743",
"created_at": "2022-09-04T14:41:12.254825Z",
"structure_string": "Li8 Cu4 Si4 O16\n1.0\n5.012970 0.000000 0.000000\n0.000000 6.339039 0.000000\n0.000000 0.000000 10.819314\nLi Cu Si O\n8 4 4 16\ndirect\n0.801037 0.869876 0.077382 Li\n0.195080 0.119730 0.166048 Li\n0.695080 0.619730 0.333952 Li\n0.301037 0.369876 0.422618 Li\n0.698963 0.869876 0.577382 Li\n0.304920 0.119730 0.666048 Li\n0.804920 0.619730 0.833952 Li\n0.198963 0.369876 0.922618 Li\n0.203838 0.616549 0.168274 Cu\n0.703838 0.116549 0.331726 Cu\n0.296162 0.616549 0.668274 Cu\n0.796162 0.116549 0.831726 Cu\n0.690091 0.367324 0.085429 Si\n0.190091 0.867324 0.414571 Si\n0.809909 0.367324 0.585429 Si\n0.309909 0.867324 0.914571 Si\n0.203639 0.866909 0.058870 O\n0.361043 0.366239 0.087067 O\n0.797096 0.581618 0.157619 O\n0.797232 0.153457 0.156868 O\n0.297232 0.653457 0.343132 O\n0.297096 0.081618 0.342381 O\n0.861043 0.866239 0.412933 O\n0.703639 0.366909 0.441130 O\n0.296361 0.866909 0.558870 O\n0.138957 0.366239 0.587067 O\n0.702904 0.581618 0.657619 O\n0.702768 0.153457 0.656868 O\n0.202768 0.653457 0.843132 O\n0.202904 0.081618 0.842381 O\n0.638957 0.866239 0.912933 O\n0.796361 0.366909 0.941130 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 3.2748316307064034,
"density_atomic": 0.0930747168874705,
"volume": 343.80980216881824,
"volume_molar": 6.4702219479011776,
"formula_full": "Li8 Cu4 Si4 O16",
"formula_reduced": "Li2CuSiO4",
"formula_anonymous": "ABC2D4",
"energy": -206.8468026,
"energy_per_atom": -6.46396258125,
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"updated_at": "2021-11-28T01:35:17.429000Z",
"spacegroup": 33
},
{
"id": "mp-1095923",
"created_at": "2022-09-04T14:41:12.281214Z",
"structure_string": "Sc1 Si1 Ru2\n1.0\n-4.492304 5.589542 7.906346\n4.492304 -5.589542 7.906346\n4.492304 5.589542 -7.906346\nSc Si Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Si\n0.000000 0.246334 0.246334 Ru\n0.000000 0.753666 0.753666 Ru\n",
"nsites": 4,
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"elements": [
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"Si",
"Ru"
],
"chemical_system": "Ru-Sc-Si",
"density": 0.5754227431897072,
"density_atomic": 0.005037079695181263,
"volume": 794.1109218157917,
"volume_molar": 119.55619375570132,
"formula_full": "Sc1 Si1 Ru2",
"formula_reduced": "ScSiRu2",
"formula_anonymous": "ABC2",
"energy": -19.44167048,
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"band_gap": 0.0493999999999998,
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"updated_at": "2021-11-28T01:35:16.410000Z",
"spacegroup": 71
},
{
"id": "mp-1244988",
"created_at": "2022-09-04T14:41:12.287364Z",
"structure_string": "Cr32 O48\n1.0\n10.205390 -0.134992 0.087120\n-0.131870 10.241380 0.703199\n0.060356 0.683010 9.395024\nCr O\n32 48\ndirect\n0.160073 0.470173 0.476846 Cr\n0.745176 0.423003 0.256329 Cr\n0.485887 0.488782 0.866189 Cr\n0.860117 0.269645 0.544675 Cr\n0.633717 0.079887 0.350535 Cr\n0.030294 0.757027 0.851324 Cr\n0.085078 0.884895 0.264546 Cr\n0.691564 0.522088 0.589295 Cr\n0.249849 0.035801 0.857151 Cr\n0.566891 0.805675 0.463931 Cr\n0.932436 0.667456 0.349089 Cr\n0.281960 0.658508 0.007192 Cr\n0.352772 0.009873 0.414117 Cr\n0.360742 0.954268 0.144649 Cr\n0.858212 0.203189 0.128489 Cr\n0.511976 0.180466 0.902724 Cr\n0.309444 0.681366 0.327835 Cr\n0.314001 0.236378 0.559922 Cr\n0.067211 0.260821 0.811235 Cr\n0.270708 0.729566 0.664698 Cr\n0.969653 0.522785 0.733216 Cr\n0.050990 0.979781 0.618993 Cr\n0.539018 0.041452 0.650536 Cr\n0.713468 0.738280 0.860780 Cr\n0.141687 0.143488 0.103931 Cr\n0.081845 0.211280 0.376292 Cr\n0.824087 0.802524 0.554718 Cr\n0.772947 0.866821 0.186908 Cr\n0.531515 0.641440 0.147404 Cr\n0.363178 0.337457 0.181448 Cr\n0.975475 0.485949 0.049185 Cr\n0.760266 0.275613 0.867648 Cr\n0.000514 0.364912 0.439550 O\n0.938122 0.809026 0.171919 O\n0.814272 0.378147 0.048317 O\n0.063892 0.429103 0.886244 O\n0.582035 0.459867 0.207261 O\n0.876071 0.547881 0.217585 O\n0.892602 0.343988 0.715841 O\n0.430153 0.332790 0.976255 O\n0.630266 0.414889 0.766122 O\n0.116594 0.623592 0.330821 O\n0.292967 0.601017 0.526358 O\n0.496263 0.673361 0.352171 O\n0.339360 0.620069 0.834919 O\n0.193898 0.867072 0.769611 O\n0.941002 0.114424 0.510395 O\n0.673992 0.961762 0.525126 O\n0.031611 0.294581 0.170624 O\n0.390619 0.137052 0.727543 O\n0.315006 0.129592 0.214821 O\n0.110083 0.648552 0.020903 O\n0.180836 0.960031 0.067547 O\n0.509711 0.950766 0.301022 O\n0.420280 0.876955 0.577731 O\n0.657638 0.187659 0.031797 O\n0.218613 0.205263 0.923081 O\n0.922030 0.170297 0.950416 O\n0.193643 0.340679 0.647696 O\n0.776804 0.032560 0.236999 O\n0.204275 0.088680 0.508031 O\n0.900607 0.857710 0.728881 O\n0.091904 0.667296 0.699627 O\n0.426848 0.013106 0.959476 O\n0.672918 0.790291 0.070388 O\n0.869569 0.604523 0.558769 O\n0.745784 0.762909 0.367127 O\n0.251861 0.337664 0.375385 O\n0.046165 0.060533 0.268810 O\n0.656596 0.705509 0.644324 O\n0.655888 0.138980 0.758793 O\n0.080270 0.080387 0.767205 O\n0.374270 0.770067 0.113254 O\n0.574095 0.617936 0.947308 O\n0.996040 0.834755 0.453086 O\n0.722428 0.387156 0.466381 O\n0.893054 0.614821 0.886046 O\n0.263251 0.867022 0.336356 O\n0.483433 0.143648 0.468497 O\n0.351319 0.537846 0.152908 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Cr-O",
"density": 4.134061000330661,
"density_atomic": 0.08189957149603246,
"volume": 976.8060874882053,
"volume_molar": 7.353079692598558,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -703.16644604,
"energy_per_atom": -8.7895805755,
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"updated_at": "2021-11-28T01:35:09.325000Z",
"spacegroup": 1
},
{
"id": "mp-1176859",
"created_at": "2022-09-04T14:41:14.318993Z",
"structure_string": "Li8 Mn1 Fe7 P12 O48\n1.0\n8.650734 0.000000 0.000000\n-0.013739 8.791664 0.000000\n-0.004717 -0.014738 12.192988\nLi Mn Fe P O\n8 1 7 12 48\ndirect\n0.216978 0.278085 0.818522 Li\n0.217165 0.222373 0.181285 Li\n0.283686 0.777686 0.680693 Li\n0.282573 0.721671 0.318684 Li\n0.716837 0.277828 0.681125 Li\n0.716170 0.220191 0.319094 Li\n0.782898 0.777832 0.818523 Li\n0.783615 0.722332 0.180957 Li\n0.752580 0.538477 0.388377 Mn\n0.247766 0.041422 0.387019 Fe\n0.250208 0.459010 0.613096 Fe\n0.250231 0.958562 0.886619 Fe\n0.249911 0.541215 0.113990 Fe\n0.750022 0.459002 0.887144 Fe\n0.749759 0.040550 0.113122 Fe\n0.750763 0.960610 0.613831 Fe\n0.037312 0.749180 0.499708 P\n0.460435 0.250111 0.000070 P\n0.540106 0.749832 0.999726 P\n0.959588 0.252560 0.500640 P\n0.106072 0.606799 0.852993 P\n0.106171 0.893369 0.147332 P\n0.395918 0.395710 0.353535 P\n0.393701 0.107327 0.646892 P\n0.605479 0.890662 0.354790 P\n0.607689 0.606738 0.645445 P\n0.893815 0.392889 0.149684 P\n0.894111 0.107272 0.853150 P\n0.055239 0.360421 0.570813 O\n0.054054 0.145753 0.427564 O\n0.072975 0.104636 0.843954 O\n0.072259 0.395952 0.157917 O\n0.145904 0.835784 0.419627 O\n0.147002 0.661908 0.578209 O\n0.156531 0.566482 0.969781 O\n0.156834 0.933822 0.030632 O\n0.163123 0.767121 0.819217 O\n0.162893 0.733036 0.180719 O\n0.173875 0.486005 0.773809 O\n0.174106 0.014748 0.226707 O\n0.326183 0.985793 0.726127 O\n0.327784 0.515295 0.274066 O\n0.343099 0.233699 0.319561 O\n0.336626 0.267250 0.680477 O\n0.345820 0.434674 0.469915 O\n0.342831 0.066119 0.530084 O\n0.350688 0.162823 0.921022 O\n0.350860 0.337307 0.078898 O\n0.427039 0.892973 0.343856 O\n0.428933 0.604501 0.654051 O\n0.443451 0.857682 0.929360 O\n0.442986 0.642225 0.070349 O\n0.557082 0.357414 0.929045 O\n0.557020 0.142533 0.070863 O\n0.577484 0.397599 0.343715 O\n0.572554 0.104634 0.656298 O\n0.649049 0.662497 0.920633 O\n0.649265 0.836846 0.079262 O\n0.656263 0.932057 0.470429 O\n0.655457 0.563923 0.526430 O\n0.664875 0.766616 0.678712 O\n0.663386 0.727241 0.321648 O\n0.676064 0.485794 0.723981 O\n0.674739 0.009003 0.274159 O\n0.825941 0.986113 0.774031 O\n0.822753 0.515182 0.229763 O\n0.837084 0.267733 0.820029 O\n0.836074 0.232703 0.182365 O\n0.840761 0.437675 0.034390 O\n0.843493 0.067088 0.969884 O\n0.850814 0.341444 0.418341 O\n0.849257 0.164526 0.578032 O\n0.927243 0.895564 0.156054 O\n0.927027 0.604240 0.844435 O\n0.941409 0.856267 0.569900 O\n0.942251 0.640001 0.424839 O\n",
"nsites": 76,
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"P",
"O"
],
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"density": 2.9385520458613312,
"density_atomic": 0.08195574563613787,
"volume": 927.3297364338574,
"volume_molar": 7.348039741761039,
"formula_full": "Li8 Mn1 Fe7 P12 O48",
"formula_reduced": "Li8MnFe7(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -569.99269752,
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"spacegroup": 1
},
{
"id": "mp-32502",
"created_at": "2022-09-04T14:41:12.225063Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n6.050962 8.482309 0.000000\n-6.050962 8.482309 0.000000\n0.000000 0.941044 5.160944\nLi V P O\n2 2 8 24\ndirect\n0.429180 0.429180 0.597550 Li\n0.570820 0.570820 0.402450 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.303530 0.060851 0.530041 P\n0.784761 0.366578 0.821973 P\n0.696470 0.939149 0.469959 P\n0.939149 0.696470 0.469959 P\n0.060851 0.303530 0.530041 P\n0.366578 0.784761 0.821973 P\n0.633422 0.215239 0.178027 P\n0.215239 0.633422 0.178027 P\n0.668965 0.922350 0.761084 O\n0.910978 0.293018 0.620033 O\n0.231845 0.768155 0.000000 O\n0.331035 0.077650 0.238916 O\n0.077650 0.331035 0.238916 O\n0.903061 0.604646 0.315562 O\n0.922350 0.668965 0.761084 O\n0.293018 0.910978 0.620033 O\n0.089022 0.706982 0.379967 O\n0.167615 0.553953 0.010524 O\n0.853081 0.853081 0.392259 O\n0.096939 0.395354 0.684438 O\n0.832385 0.446047 0.989476 O\n0.561770 0.337299 0.317477 O\n0.446047 0.832385 0.989476 O\n0.706982 0.089022 0.379967 O\n0.553953 0.167615 0.010524 O\n0.768155 0.231845 0.000000 O\n0.395354 0.096939 0.684438 O\n0.438230 0.662701 0.682523 O\n0.604646 0.903061 0.315562 O\n0.337299 0.561770 0.317477 O\n0.662701 0.438230 0.682523 O\n0.146919 0.146919 0.607741 O\n",
"nsites": 36,
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"elements": [
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"density": 2.343075489007614,
"density_atomic": 0.06795240680722657,
"volume": 529.7825594629488,
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"formula_full": "Li2 V2 P8 O24",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:41:12.231312Z",
"structure_string": "Mg6 B1 Sb1\n1.0\n4.326239 -4.944385 0.000000\n4.326239 4.944385 0.000000\n0.000000 0.000000 3.887667\nMg B Sb\n6 1 1\ndirect\n0.404451 0.110850 0.500000 Mg\n0.889150 0.595549 0.500000 Mg\n0.055718 0.289714 0.000000 Mg\n0.710286 0.944282 0.000000 Mg\n0.622488 0.377512 0.000000 Mg\n0.154471 0.845529 0.000000 Mg\n0.779592 0.220408 0.500000 B\n0.383850 0.616150 0.500000 Sb\n",
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],
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