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{
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{
"id": "mp-1192407",
"created_at": "2022-09-04T14:42:54.284107Z",
"structure_string": "Mg2 Si2 H12 O12\n1.0\n5.236704 0.000000 0.000000\n0.000000 5.141302 0.000000\n0.000000 0.011395 7.390093\nMg Si H O\n2 2 12 12\ndirect\n0.999582 0.747473 0.248992 Mg\n0.499582 0.252527 0.751008 Mg\n0.498224 0.251288 0.249398 Si\n0.998224 0.748712 0.750602 Si\n0.635020 0.489704 0.492454 H\n0.135020 0.510296 0.507546 H\n0.880283 0.993604 0.989518 H\n0.380283 0.006396 0.010482 H\n0.051473 0.274930 0.232344 H\n0.551473 0.725070 0.767656 H\n0.462326 0.810621 0.283582 H\n0.962326 0.189379 0.716418 H\n0.315908 0.910306 0.559461 H\n0.815908 0.089694 0.440539 H\n0.154468 0.433805 0.951232 H\n0.654468 0.566195 0.048768 H\n0.485153 0.373984 0.478686 O\n0.985153 0.626016 0.521314 O\n0.025261 0.871170 0.979397 O\n0.525261 0.128830 0.020603 O\n0.302312 0.908869 0.694290 O\n0.802312 0.091131 0.305710 O\n0.157720 0.453943 0.817076 O\n0.657720 0.546057 0.182924 O\n0.338626 0.950259 0.315570 O\n0.838626 0.049741 0.684430 O\n0.192643 0.397873 0.198476 O\n0.692643 0.602127 0.801524 O\n",
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"volume": 198.9669970555507,
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"formula_full": "Mg2 Si2 H12 O12",
"formula_reduced": "MgSi(HO)6",
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"energy": -167.75353772,
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},
{
"id": "mp-1220509",
"created_at": "2022-09-04T14:42:55.525558Z",
"structure_string": "Nd4 Cu2 Te8\n1.0\n8.388435 0.000000 0.000000\n0.000000 6.526442 0.000000\n0.000000 0.017395 7.684419\nNd Cu Te\n4 2 8\ndirect\n0.054863 0.499834 0.226429 Nd\n0.941994 0.005448 0.763504 Nd\n0.441994 0.994552 0.236496 Nd\n0.554863 0.500166 0.773571 Nd\n0.202666 0.684189 0.587358 Cu\n0.702666 0.315811 0.412642 Cu\n0.412741 0.514502 0.382406 Te\n0.591346 0.019532 0.616075 Te\n0.091346 0.980468 0.383925 Te\n0.912741 0.485498 0.617594 Te\n0.249101 0.749147 0.917870 Te\n0.749101 0.250853 0.082130 Te\n0.749290 0.753123 0.073003 Te\n0.249290 0.246877 0.926997 Te\n",
"nsites": 14,
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"elements": [
"Nd",
"Cu",
"Te"
],
"chemical_system": "Cu-Nd-Te",
"density": 6.808234167103373,
"density_atomic": 0.03327818042838799,
"volume": 420.6960783245614,
"volume_molar": 18.096364291789243,
"formula_full": "Nd4 Cu2 Te8",
"formula_reduced": "Nd2CuTe4",
"formula_anonymous": "AB2C4",
"energy": -70.42372689000001,
"energy_per_atom": -5.030266206428572,
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"updated_at": "2021-11-28T01:35:56.520000Z",
"spacegroup": 4
},
{
"id": "mp-764745",
"created_at": "2022-09-04T14:42:54.882066Z",
"structure_string": "Fe8 O2 F14\n1.0\n4.809410 0.000000 0.000000\n0.000000 5.804514 0.000000\n0.000000 1.450813 10.749489\nFe O F\n8 2 14\ndirect\n0.504999 0.248557 0.502987 Fe\n0.492531 0.756654 0.989443 Fe\n0.482055 0.521001 0.756733 Fe\n0.511157 0.006513 0.246609 Fe\n0.982055 0.478999 0.243267 Fe\n0.004999 0.751443 0.497013 Fe\n0.011157 0.993487 0.753391 Fe\n0.992531 0.243346 0.010557 Fe\n0.805990 0.237047 0.183302 O\n0.305990 0.762953 0.816698 O\n0.792813 0.718532 0.671474 F\n0.805410 0.472045 0.417928 F\n0.800252 0.979805 0.925262 F\n0.710824 0.722853 0.172224 F\n0.689875 0.964226 0.430612 F\n0.707768 0.470791 0.915632 F\n0.696323 0.241207 0.681821 F\n0.300252 0.020195 0.074738 F\n0.305410 0.527955 0.582072 F\n0.292813 0.281468 0.328526 F\n0.210824 0.277147 0.827776 F\n0.207768 0.529209 0.084368 F\n0.196323 0.758793 0.318179 F\n0.189875 0.035774 0.569388 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.1210342122116925,
"density_atomic": 0.0799771192654518,
"volume": 300.0858273019522,
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"formula_full": "Fe8 O2 F14",
"formula_reduced": "Fe4OF7",
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"energy": -162.42359753,
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"updated_at": "2021-11-28T01:36:05.947000Z",
"spacegroup": 4
},
{
"id": "mp-1019808",
"created_at": "2022-09-04T14:42:55.060173Z",
"structure_string": "K6 Be12 B18 O42\n1.0\n13.415253 0.000000 0.000000\n0.000000 7.570936 0.000000\n0.000000 3.447019 8.780965\nK Be B O\n6 12 18 42\ndirect\n0.441663 0.370058 0.233197 K\n0.941663 0.629942 0.766803 K\n0.088726 0.379117 0.233766 K\n0.588726 0.620883 0.766234 K\n0.517127 0.001900 0.994519 K\n0.017127 0.998100 0.005481 K\n0.603981 0.975016 0.414132 Be\n0.103981 0.024984 0.585868 Be\n0.436998 0.029890 0.576353 Be\n0.936998 0.970110 0.423647 Be\n0.436221 0.396091 0.583727 Be\n0.936221 0.603909 0.416273 Be\n0.604475 0.598820 0.423517 Be\n0.104475 0.401180 0.576483 Be\n0.771880 0.398690 0.590923 Be\n0.271880 0.601310 0.409077 Be\n0.769376 0.026543 0.590112 Be\n0.269376 0.973457 0.409888 Be\n0.604250 0.235504 0.535761 B\n0.104250 0.764496 0.464239 B\n0.271147 0.235989 0.525572 B\n0.771147 0.764011 0.474428 B\n0.435464 0.767302 0.460508 B\n0.935464 0.232698 0.539492 B\n0.355745 0.345797 0.847842 B\n0.855745 0.654203 0.152158 B\n0.262361 0.191300 0.087030 B\n0.762361 0.808700 0.912970 B\n0.176639 0.356403 0.842494 B\n0.676639 0.643597 0.157506 B\n0.771223 0.309835 0.912736 B\n0.271223 0.690165 0.087264 B\n0.677025 0.154593 0.149687 B\n0.177025 0.845407 0.850313 B\n0.858592 0.155595 0.157168 B\n0.358592 0.844405 0.842832 B\n0.487688 0.918654 0.474052 O\n0.987688 0.081346 0.525948 O\n0.654874 0.086527 0.518144 O\n0.154874 0.913473 0.481856 O\n0.834697 0.221199 0.569152 O\n0.334697 0.778801 0.430848 O\n0.654064 0.394994 0.536512 O\n0.154064 0.605006 0.463488 O\n0.487902 0.601260 0.483720 O\n0.987902 0.398740 0.516280 O\n0.500938 0.228446 0.548056 O\n0.000938 0.771554 0.451944 O\n0.322684 0.397825 0.516203 O\n0.822684 0.602175 0.483797 O\n0.324321 0.092854 0.502025 O\n0.824321 0.907146 0.497975 O\n0.168298 0.227064 0.546821 O\n0.668298 0.772936 0.453179 O\n0.259222 0.111307 0.236235 O\n0.759222 0.888693 0.763765 O\n0.353796 0.233012 0.005709 O\n0.853796 0.766988 0.994291 O\n0.173278 0.244866 0.000342 O\n0.673278 0.755134 0.999658 O\n0.438059 0.355899 0.765264 O\n0.938059 0.644101 0.234736 O\n0.267846 0.438795 0.784872 O\n0.767846 0.561205 0.215128 O\n0.096364 0.375296 0.754297 O\n0.596364 0.624704 0.245703 O\n0.774308 0.396391 0.763002 O\n0.274308 0.603609 0.236998 O\n0.860647 0.270471 0.000224 O\n0.360647 0.729529 0.999776 O\n0.678774 0.266129 0.992178 O\n0.178774 0.733871 0.007822 O\n0.940626 0.107939 0.243449 O\n0.440626 0.892061 0.756551 O\n0.766974 0.082606 0.216544 O\n0.266974 0.917394 0.783456 O\n0.593327 0.107997 0.232276 O\n0.093327 0.892003 0.767724 O\n",
"nsites": 78,
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"elements": [
"K",
"Be",
"B",
"O"
],
"chemical_system": "B-Be-K-O",
"density": 2.251622689437446,
"density_atomic": 0.08745888053958448,
"volume": 891.847683377295,
"volume_molar": 6.885682417664079,
"formula_full": "K6 Be12 B18 O42",
"formula_reduced": "KBe2B3O7",
"formula_anonymous": "AB2C3D7",
"energy": -605.67454164,
"energy_per_atom": -7.7650582261538466,
"energy_above_hull": null,
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"energy_uncorrected": -576.82054164,
"band_gap": 4.9118,
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"updated_at": "2021-11-28T01:36:06.132000Z",
"spacegroup": 4
},
{
"id": "mp-753262",
"created_at": "2022-09-04T14:42:55.370737Z",
"structure_string": "Li8 Co4 Si12 O32\n1.0\n-1.659393 6.285022 -0.000046\n-0.000001 -0.000054 8.590311\n11.687500 5.998416 -0.000058\nLi Co Si O\n8 4 12 32\ndirect\n0.742453 0.304708 0.126465 Li\n0.242298 0.304810 0.626414 Li\n0.757699 0.804801 0.373582 Li\n0.257522 0.804686 0.873522 Li\n0.274143 0.775112 0.250509 Li\n0.774032 0.774975 0.750549 Li\n0.225924 0.274962 0.249484 Li\n0.725853 0.275023 0.749517 Li\n0.342434 0.999520 0.694712 Co\n0.657548 0.499529 0.305282 Co\n0.842438 0.999440 0.194715 Co\n0.157569 0.499432 0.805286 Co\n0.388540 0.525076 0.015912 Si\n0.888494 0.525179 0.515919 Si\n0.111487 0.025177 0.484074 Si\n0.611487 0.025078 0.984087 Si\n0.202467 0.194016 0.046675 Si\n0.702468 0.194126 0.546685 Si\n0.297520 0.694133 0.453312 Si\n0.797554 0.694016 0.953331 Si\n0.000759 0.662822 0.141923 Si\n0.500662 0.662883 0.641909 Si\n0.499320 0.162881 0.358087 Si\n0.999263 0.162821 0.858083 Si\n0.948489 0.739832 0.034002 O\n0.448414 0.739959 0.533998 O\n0.551556 0.239948 0.466012 O\n0.051533 0.239828 0.966005 O\n0.356699 0.049873 0.995465 O\n0.856706 0.050009 0.495448 O\n0.143283 0.550013 0.504537 O\n0.643325 0.549882 0.004538 O\n0.356179 0.343271 0.056985 O\n0.856199 0.343373 0.556997 O\n0.143801 0.843373 0.442989 O\n0.643852 0.843275 0.943005 O\n0.688656 0.065567 0.088575 O\n0.188645 0.065664 0.588576 O\n0.811313 0.565674 0.411426 O\n0.311379 0.565558 0.911420 O\n0.263236 0.634305 0.115414 O\n0.763145 0.634387 0.615415 O\n0.236840 0.134395 0.384579 O\n0.736786 0.134310 0.884585 O\n0.069072 0.159344 0.162977 O\n0.569087 0.159423 0.662974 O\n0.430915 0.659444 0.337024 O\n0.930960 0.659357 0.837026 O\n0.874119 0.502610 0.174188 O\n0.374035 0.502676 0.674150 O\n0.625937 0.002674 0.325840 O\n0.125894 0.002608 0.825816 O\n0.969874 0.798675 0.230915 O\n0.469770 0.798710 0.730933 O\n0.530218 0.298715 0.269069 O\n0.030150 0.298665 0.769083 O\n",
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"volume": 716.5171888704238,
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"formula_full": "Li8 Co4 Si12 O32",
"formula_reduced": "Li2CoSi3O8",
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"energy": -422.09554072,
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"updated_at": "2021-11-28T01:35:58.142000Z",
"spacegroup": 4
},
{
"id": "mp-1215111",
"created_at": "2022-09-04T14:42:55.530478Z",
"structure_string": "Ag6 Te2 As4 O28\n1.0\n10.155208 0.000000 0.000000\n0.000000 7.552208 0.000000\n0.000000 3.774735 7.783395\nAg Te As O\n6 2 4 28\ndirect\n0.754307 0.069203 0.451098 Ag\n0.750228 0.493469 0.016929 Ag\n0.254307 0.930797 0.548902 Ag\n0.250228 0.506531 0.983071 Ag\n0.746587 0.470186 0.456509 Ag\n0.246587 0.529814 0.543491 Ag\n0.749757 0.997983 0.007148 Te\n0.249757 0.002017 0.992852 Te\n0.944120 0.659408 0.658825 As\n0.444120 0.340592 0.341175 As\n0.055828 0.321257 0.340937 As\n0.555828 0.678743 0.659063 As\n0.379529 0.677805 0.646535 O\n0.879529 0.322195 0.353465 O\n0.620214 0.324232 0.352377 O\n0.120214 0.675768 0.647623 O\n0.858277 0.148224 0.810321 O\n0.854863 0.017196 0.187323 O\n0.358277 0.851776 0.189679 O\n0.138013 0.195951 0.818731 O\n0.820803 0.734215 0.053244 O\n0.354863 0.982804 0.812677 O\n0.178407 0.782057 0.949926 O\n0.638013 0.804049 0.181269 O\n0.320803 0.265785 0.946756 O\n0.678407 0.217943 0.050074 O\n0.149696 0.952597 0.196391 O\n0.649696 0.047403 0.803609 O\n0.915216 0.470665 0.855652 O\n0.902002 0.624045 0.481651 O\n0.415216 0.529335 0.144348 O\n0.097465 0.110472 0.519648 O\n0.873784 0.870443 0.648246 O\n0.402002 0.375955 0.518349 O\n0.126144 0.522957 0.350470 O\n0.597465 0.889528 0.480352 O\n0.373784 0.129557 0.351754 O\n0.626144 0.477043 0.649530 O\n0.083928 0.329135 0.144065 O\n0.583928 0.670865 0.855935 O\n",
"nsites": 40,
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"formula_full": "Ag6 Te2 As4 O28",
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"energy": -208.04617871,
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},
{
"id": "mp-1101557",
"created_at": "2022-09-04T14:42:55.582946Z",
"structure_string": "Li8 Mn4 P8 O32\n1.0\n16.909789 0.000000 0.000000\n0.000000 4.849309 0.000000\n0.000000 0.713602 6.926858\nLi Mn P O\n8 4 8 32\ndirect\n0.612668 0.939485 0.704641 Li\n0.384857 0.514826 0.707469 Li\n0.112668 0.060515 0.295359 Li\n0.945810 0.030444 0.066440 Li\n0.192534 0.548012 0.113038 Li\n0.692534 0.451988 0.886962 Li\n0.884857 0.485174 0.292531 Li\n0.445810 0.969556 0.933560 Li\n0.129230 0.059432 0.750664 Mn\n0.868430 0.447789 0.736354 Mn\n0.629230 0.940568 0.249336 Mn\n0.368430 0.552211 0.263646 Mn\n0.462883 0.018364 0.466057 P\n0.788242 0.907041 0.973884 P\n0.712630 0.405289 0.472562 P\n0.038380 0.514958 0.953759 P\n0.538380 0.485042 0.046241 P\n0.962883 0.981636 0.533943 P\n0.288242 0.092959 0.026116 P\n0.212630 0.594711 0.527438 P\n0.195250 0.739648 0.713368 O\n0.925700 0.114259 0.706448 O\n0.695250 0.260352 0.286632 O\n0.425700 0.885741 0.293552 O\n0.055786 0.988920 0.547129 O\n0.070584 0.387633 0.774802 O\n0.194060 0.275687 0.568043 O\n0.298313 0.772754 0.085564 O\n0.570584 0.612367 0.225198 O\n0.442249 0.879337 0.663694 O\n0.574402 0.614699 0.859991 O\n0.846207 0.809229 0.129636 O\n0.346207 0.190771 0.870364 O\n0.055685 0.835934 0.933486 O\n0.555786 0.011080 0.452871 O\n0.170899 0.721354 0.348260 O\n0.698732 0.865486 0.028518 O\n0.935716 0.670039 0.555496 O\n0.304962 0.608350 0.496401 O\n0.198732 0.134514 0.971482 O\n0.804962 0.391650 0.503599 O\n0.445734 0.528787 0.040278 O\n0.074402 0.385301 0.140009 O\n0.945734 0.471213 0.959722 O\n0.796346 0.744450 0.790503 O\n0.296346 0.255550 0.209497 O\n0.435716 0.329961 0.444504 O\n0.555685 0.164066 0.066514 O\n0.694060 0.724313 0.431957 O\n0.670899 0.278646 0.651740 O\n0.942249 0.120663 0.336306 O\n0.798313 0.227246 0.914436 O\n",
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