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{
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{
"id": "mp-867907",
"created_at": "2022-09-04T14:48:04.768727Z",
"structure_string": "Pu2 Si6\n1.0\n2.942218 -5.096070 0.000000\n2.942218 5.096070 0.000000\n0.000000 0.000000 4.430255\nPu Si\n2 6\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.144466 0.288931 0.250000 Si\n0.711069 0.855534 0.250000 Si\n0.144466 0.855534 0.250000 Si\n0.855534 0.711069 0.750000 Si\n0.288931 0.144466 0.750000 Si\n0.855534 0.144466 0.750000 Si\n",
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"formula_full": "Pu2 Si6",
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{
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"structure_string": "Mg4 C6\n1.0\n3.742188 0.000000 0.000000\n0.000000 5.291497 0.000000\n0.000000 0.000000 6.447930\nMg C\n4 6\ndirect\n0.500000 0.891598 0.208526 Mg\n0.500000 0.108402 0.791474 Mg\n0.000000 0.391598 0.291474 Mg\n0.000000 0.608402 0.708526 Mg\n0.500000 0.706565 0.882042 C\n0.500000 0.293435 0.117958 C\n0.000000 0.206565 0.617958 C\n0.000000 0.793435 0.382042 C\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
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"volume": 127.68046923405105,
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"formula_full": "Mg4 C6",
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"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:38:24.761000Z",
"spacegroup": 58
},
{
"id": "mp-1073166",
"created_at": "2022-09-04T14:48:04.776829Z",
"structure_string": "Mg8 Si12\n1.0\n3.558914 0.000000 0.000000\n1.778760 5.922048 0.000000\n1.768244 1.538102 18.092522\nMg Si\n8 12\ndirect\n0.182795 0.843513 0.799459 Mg\n0.330577 0.098569 0.246197 Mg\n0.997286 0.074691 0.943371 Mg\n0.604656 0.740668 0.054290 Mg\n0.603412 0.573390 0.232160 Mg\n0.902093 0.501871 0.710522 Mg\n0.408826 0.717834 0.426144 Mg\n0.038679 0.289717 0.561726 Mg\n0.226014 0.612911 0.942771 Si\n0.347650 0.287518 0.034610 Si\n0.829585 0.490198 0.859409 Si\n0.811108 0.275575 0.120918 Si\n0.736729 0.171623 0.356725 Si\n0.598811 0.125644 0.688800 Si\n0.683135 0.062832 0.483092 Si\n0.870841 0.735022 0.564406 Si\n0.103619 0.444913 0.349414 Si\n0.256999 0.858373 0.650726 Si\n0.484406 0.216297 0.818247 Si\n0.982581 0.878790 0.157125 Si\n",
"nsites": 20,
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"elements": [
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"density": 2.3143874070021733,
"density_atomic": 0.05244951414749024,
"volume": 381.319070826074,
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"formula_full": "Mg8 Si12",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -74.68553514,
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"updated_at": "2021-11-28T01:38:21.719000Z",
"spacegroup": 1
},
{
"id": "mp-1210250",
"created_at": "2022-09-04T14:48:04.779129Z",
"structure_string": "Nb6 Se10 Br14\n1.0\n13.239192 0.000000 0.000000\n0.000000 8.625029 0.000000\n0.000000 3.003160 8.448024\nNb Se Br\n6 10 14\ndirect\n0.393615 0.523661 0.443737 Nb\n0.606385 0.476339 0.556263 Nb\n0.893615 0.476339 0.556263 Nb\n0.106385 0.523661 0.443737 Nb\n0.250000 0.897895 0.026176 Nb\n0.750000 0.102105 0.973824 Nb\n0.250000 0.917169 0.763961 Se\n0.750000 0.082831 0.236039 Se\n0.969467 0.761736 0.376096 Se\n0.030533 0.238264 0.623904 Se\n0.469467 0.238264 0.623904 Se\n0.530533 0.761736 0.376096 Se\n0.474681 0.665296 0.636521 Se\n0.525319 0.334704 0.363479 Se\n0.974681 0.334704 0.363479 Se\n0.025319 0.665296 0.636521 Se\n0.386954 0.650403 0.110521 Br\n0.613046 0.349597 0.889479 Br\n0.886954 0.349597 0.889479 Br\n0.113046 0.650403 0.110521 Br\n0.385099 0.091731 0.044287 Br\n0.614901 0.908269 0.955713 Br\n0.885099 0.908269 0.955713 Br\n0.114901 0.091731 0.044287 Br\n0.250000 0.777259 0.376057 Br\n0.750000 0.222741 0.623943 Br\n0.250000 0.334263 0.365905 Br\n0.750000 0.665737 0.634095 Br\n0.250000 0.441951 0.685382 Br\n0.750000 0.558049 0.314618 Br\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 4.244349530082419,
"density_atomic": 0.031098831498642895,
"volume": 964.6664699060849,
"volume_molar": 19.364524227422493,
"formula_full": "Nb6 Se10 Br14",
"formula_reduced": "Nb3Se5Br7",
"formula_anonymous": "A3B5C7",
"energy": -154.12810728,
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"updated_at": "2021-11-28T01:38:24.417000Z",
"spacegroup": 11
},
{
"id": "mp-1379572",
"created_at": "2022-09-04T14:48:04.779647Z",
"structure_string": "Mg6 Co4 O14\n1.0\n2.485395 -8.745122 0.000000\n2.485395 8.745122 0.000000\n0.000000 0.000000 5.187550\nMg Co O\n6 4 14\ndirect\n0.228108 0.228108 0.321170 Mg\n0.771892 0.771892 0.821170 Mg\n0.050687 0.434947 0.174291 Mg\n0.949313 0.565053 0.674291 Mg\n0.434947 0.050687 0.174291 Mg\n0.565053 0.949313 0.674291 Mg\n0.850472 0.646964 0.251022 Co\n0.149528 0.353036 0.751022 Co\n0.353036 0.149528 0.751022 Co\n0.646964 0.850472 0.251022 Co\n0.658482 0.063656 0.292690 O\n0.341518 0.936344 0.792690 O\n0.936344 0.341518 0.792690 O\n0.063656 0.658482 0.292690 O\n0.424173 0.689843 0.951447 O\n0.575827 0.310157 0.451447 O\n0.310157 0.575827 0.451447 O\n0.689843 0.424173 0.951447 O\n0.986860 0.138493 0.061375 O\n0.013140 0.861507 0.561375 O\n0.619861 0.619861 0.197176 O\n0.380139 0.380139 0.697176 O\n0.138493 0.986860 0.061375 O\n0.861507 0.013140 0.561375 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Mg-O",
"density": 4.459114898724201,
"density_atomic": 0.10642843046826714,
"volume": 225.50365437509555,
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"formula_full": "Mg6 Co4 O14",
"formula_reduced": "Mg3Co2O7",
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"energy": -154.30205494,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:26.279000Z",
"spacegroup": 36
},
{
"id": "mp-1214232",
"created_at": "2022-09-04T14:48:04.783613Z",
"structure_string": "Bi4 W4 O8\n1.0\n-3.237848 3.237848 6.377061\n3.237848 -3.237848 6.377061\n3.237848 3.237848 -6.377061\nBi W O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Bi\n0.375000 0.625000 0.750000 Bi\n0.375000 0.625000 0.250000 Bi\n0.375000 0.125000 0.750000 Bi\n0.375000 0.125000 0.250000 W\n0.875000 0.125000 0.750000 W\n0.875000 0.125000 0.250000 W\n0.875000 0.625000 0.750000 W\n0.186525 0.382436 0.195911 O\n0.186525 0.990614 0.804089 O\n0.132436 0.436525 0.695911 O\n0.563475 0.867564 0.304089 O\n0.740614 0.436525 0.304089 O\n0.563475 0.259386 0.695911 O\n0.617564 0.813475 0.804089 O\n0.009386 0.813475 0.195911 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Bi-O-W",
"density": 10.55163473504521,
"density_atomic": 0.05983103366750544,
"volume": 267.41974890348064,
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"formula_full": "Bi4 W4 O8",
"formula_reduced": "BiWO2",
"formula_anonymous": "ABC2",
"energy": -113.80086039,
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"spacegroup": 141
},
{
"id": "mp-1202459",
"created_at": "2022-09-04T14:48:04.784708Z",
"structure_string": "Cr2 H24 C4 N12 O8\n1.0\n6.622507 0.000000 0.000000\n-0.858739 6.784098 0.000000\n-1.231681 -0.990599 10.625382\nCr H C N O\n2 24 4 12 8\ndirect\n0.769176 0.765194 0.763233 Cr\n0.230824 0.234806 0.236767 Cr\n0.158845 0.998235 0.885856 H\n0.841155 0.001765 0.114144 H\n0.404117 0.921818 0.878848 H\n0.595883 0.078182 0.121152 H\n0.332365 0.505639 0.869436 H\n0.667635 0.494361 0.130564 H\n0.122342 0.333780 0.891824 H\n0.877658 0.666220 0.108176 H\n0.687352 0.158775 0.863944 H\n0.312648 0.841225 0.136056 H\n0.649577 0.407843 0.858347 H\n0.350423 0.592157 0.141653 H\n0.659936 0.378289 0.356581 H\n0.340064 0.621711 0.643419 H\n0.764611 0.532369 0.495238 H\n0.235389 0.467631 0.504762 H\n0.743006 0.934249 0.490716 H\n0.256994 0.065751 0.509284 H\n0.661242 0.042435 0.352074 H\n0.338758 0.957565 0.647926 H\n0.887114 0.136459 0.668482 H\n0.112886 0.863541 0.331518 H\n0.899397 0.392591 0.672664 H\n0.100603 0.607409 0.327336 H\n0.393061 0.220440 0.880633 C\n0.606939 0.779560 0.119367 C\n0.784132 0.238409 0.501152 C\n0.215868 0.761591 0.498848 C\n0.315129 0.033171 0.891040 N\n0.684871 0.966829 0.108960 N\n0.271838 0.363573 0.879047 N\n0.728162 0.636427 0.120953 N\n0.592872 0.266955 0.872895 N\n0.407128 0.733045 0.127105 N\n0.750922 0.398679 0.441874 N\n0.249078 0.601321 0.558126 N\n0.735158 0.056533 0.440839 N\n0.264842 0.943467 0.559161 N\n0.874183 0.258291 0.620336 N\n0.125817 0.741709 0.379664 N\n0.763230 0.755870 0.607382 O\n0.236770 0.244130 0.392618 O\n0.527967 0.714709 0.799243 O\n0.472033 0.285291 0.200757 O\n0.871721 0.993219 0.826393 O\n0.128279 0.006781 0.173607 O\n0.907527 0.597501 0.817319 O\n0.092473 0.402499 0.182681 O\n",
"nsites": 50,
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"formula_full": "Cr2 H24 C4 N12 O8",
"formula_reduced": "CrH12C2(N3O2)2",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:48:04.786340Z",
"structure_string": "Ba4 B12 H8 O26\n1.0\n8.804804 0.000000 0.000000\n0.000000 6.970487 0.000000\n0.000000 1.663408 8.443876\nBa B H O\n4 12 8 26\ndirect\n0.567924 0.196161 0.716780 Ba\n0.067924 0.803839 0.283220 Ba\n0.427256 0.241083 0.235071 Ba\n0.927256 0.758917 0.764929 Ba\n0.274434 0.458910 0.546275 B\n0.774434 0.541090 0.453725 B\n0.498466 0.639330 0.408161 B\n0.998466 0.360670 0.591839 B\n0.701969 0.898163 0.365778 B\n0.201969 0.101837 0.634222 B\n0.711711 0.926517 0.059394 B\n0.211711 0.073483 0.940606 B\n0.931523 0.138036 0.950228 B\n0.431523 0.861964 0.049772 B\n0.104051 0.361409 0.036945 B\n0.604051 0.638591 0.963055 B\n0.298470 0.445346 0.788247 H\n0.798470 0.554654 0.211753 H\n0.759691 0.177033 0.385752 H\n0.259691 0.822967 0.614248 H\n0.028826 0.313777 0.265332 H\n0.528826 0.686223 0.734668 H\n0.225254 0.616246 0.012392 H\n0.725254 0.383754 0.987608 H\n0.346560 0.514230 0.687938 O\n0.846560 0.485770 0.312062 O\n0.296158 0.253209 0.534303 O\n0.796158 0.746791 0.465697 O\n0.345437 0.587370 0.405889 O\n0.845437 0.412630 0.594111 O\n0.606396 0.493983 0.453560 O\n0.106396 0.506017 0.546440 O\n0.540325 0.830233 0.360166 O\n0.040325 0.169767 0.639834 O\n0.688559 0.077238 0.437135 O\n0.188559 0.922762 0.562865 O\n0.772859 0.956531 0.208342 O\n0.272859 0.043469 0.791658 O\n0.550524 0.991689 0.036368 O\n0.050524 0.008311 0.963632 O\n0.790988 0.062647 0.923836 O\n0.290988 0.937353 0.076164 O\n0.951656 0.328951 0.964989 O\n0.451656 0.671049 0.035011 O\n0.228535 0.279386 0.958565 O\n0.728535 0.720614 0.041435 O\n0.118520 0.575430 0.019500 O\n0.618520 0.424570 0.980500 O\n0.107499 0.258031 0.207104 O\n0.607499 0.741969 0.792896 O\n",
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"formula_full": "Ba4 B12 H8 O26",
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{
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"structure_string": "Li8 V4 O8 F4\n1.0\n0.013187 4.169909 4.180308\n6.368188 2.092657 0.012668\n-0.017361 2.109223 -6.294609\nLi V O F\n8 4 8 4\ndirect\n0.999972 0.666611 0.333316 Li\n0.499980 0.666606 0.333321 Li\n0.250100 0.666490 0.833377 Li\n0.750054 0.666580 0.833419 Li\n0.244495 0.002607 0.489017 Li\n0.744555 0.002526 0.488994 Li\n0.255417 0.330803 0.177667 Li\n0.755483 0.330708 0.177660 Li\n0.998838 0.004998 0.005935 V\n0.001103 0.328381 0.660703 V\n0.498976 0.005095 0.005988 V\n0.500956 0.328302 0.660651 V\n0.868587 0.991790 0.234904 O\n0.368538 0.991785 0.234922 O\n0.131357 0.341590 0.431716 O\n0.631404 0.341592 0.431698 O\n0.627881 0.001957 0.765681 O\n0.127853 0.002021 0.765649 O\n0.372084 0.331451 0.900969 O\n0.872107 0.331382 0.900996 O\n0.122973 0.669080 0.079466 F\n0.622903 0.669133 0.079459 F\n0.377229 0.664238 0.587250 F\n0.877153 0.664276 0.587246 F\n",
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}