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{
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"results": [
{
"id": "mp-1227778",
"created_at": "2022-09-04T14:44:58.063509Z",
"structure_string": "La6 Nb1 Ga11 O28\n1.0\n0.066100 -4.189674 -7.374574\n5.192599 -8.189767 -0.149554\n-5.204295 -8.201117 -0.048410\nLa Nb Ga O\n6 1 11 28\ndirect\n0.435268 0.014042 0.995093 La\n0.410088 0.507430 0.515889 La\n0.570332 0.716283 0.729183 La\n0.540709 0.207249 0.238524 La\n0.000308 0.283073 0.290925 La\n0.003711 0.801677 0.790718 La\n0.993435 0.017929 0.014399 Nb\n0.751898 0.279676 0.751003 Ga\n0.747892 0.743135 0.234242 Ga\n0.273300 0.098202 0.618868 Ga\n0.244868 0.627483 0.155982 Ga\n0.395134 0.907310 0.415756 Ga\n0.321647 0.448169 0.913710 Ga\n0.651115 0.077789 0.608397 Ga\n0.637692 0.606535 0.113984 Ga\n0.929008 0.831798 0.402346 Ga\n0.061447 0.369427 0.798274 Ga\n0.004482 0.484470 0.488219 Ga\n0.209221 0.321052 0.597380 O\n0.213646 0.854241 0.090402 O\n0.798284 0.698611 0.423791 O\n0.769850 0.202425 0.966757 O\n0.871128 0.023305 0.243012 O\n0.859632 0.487070 0.722682 O\n0.138835 0.652691 0.410600 O\n0.109071 0.186508 0.964977 O\n0.558929 0.961786 0.212093 O\n0.532675 0.449526 0.740536 O\n0.435673 0.023972 0.751155 O\n0.488253 0.492409 0.166347 O\n0.207678 0.101935 0.435447 O\n0.156739 0.511532 0.794260 O\n0.850554 0.887075 0.585713 O\n0.852030 0.545196 0.163316 O\n0.879103 0.338060 0.534029 O\n0.906129 0.842720 0.048737 O\n0.088613 0.016864 0.786263 O\n0.142678 0.459531 0.279711 O\n0.510814 0.975368 0.501552 O\n0.283193 0.640456 0.939674 O\n0.697239 0.097506 0.774568 O\n0.517281 0.699428 0.288056 O\n0.636125 0.257598 0.433404 O\n0.664856 0.753002 0.917022 O\n0.320774 0.752466 0.593521 O\n0.328664 0.259691 0.073182 O\n",
"nsites": 46,
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"elements": [
"La",
"Nb",
"Ga",
"O"
],
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"density": 5.698219533538394,
"density_atomic": 0.07371831225976765,
"volume": 623.9969227443215,
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"formula_full": "La6 Nb1 Ga11 O28",
"formula_reduced": "La6NbGa11O28",
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"energy": -341.09843213,
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"total_magnetization": 1.2e-06,
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"updated_at": "2021-11-28T01:36:45.334000Z",
"spacegroup": 1
},
{
"id": "mp-1018100",
"created_at": "2022-09-04T14:44:57.485969Z",
"structure_string": "Al2 Sb2\n1.0\n2.200212 -3.810879 0.000000\n2.200212 3.810879 0.000000\n0.000000 0.000000 7.220631\nAl Sb\n2 2\ndirect\n0.666667 0.333333 0.499921 Al\n0.333333 0.666667 0.999921 Al\n0.666667 0.333333 0.875179 Sb\n0.333333 0.666667 0.375179 Sb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Al-Sb",
"density": 4.079590077867842,
"density_atomic": 0.03303430357350039,
"volume": 121.08625178369854,
"volume_molar": 18.229961308555843,
"formula_full": "Al2 Sb2",
"formula_reduced": "AlSb",
"formula_anonymous": "AB",
"energy": -16.73797007,
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"updated_at": "2021-11-28T01:36:46.345000Z",
"spacegroup": 186
},
{
"id": "mp-863396",
"created_at": "2022-09-04T14:44:54.107108Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n-9.719309 0.000000 0.000000\n4.855319 8.485861 0.000000\n-0.035130 -0.347136 -14.382552\nLi V P O\n6 6 16 58\ndirect\n0.696169 0.919453 0.557497 Li\n0.093755 0.328378 0.062290 Li\n0.777358 0.687641 0.438227 Li\n0.221586 0.298689 0.559172 Li\n0.905435 0.674147 0.941631 Li\n0.993533 0.997127 0.008916 Li\n0.559030 0.567348 0.242392 V\n0.436716 0.430098 0.755201 V\n0.003093 0.568119 0.744466 V\n0.998398 0.434019 0.254225 V\n0.434323 0.996986 0.245241 V\n0.560769 0.003531 0.757760 V\n0.215121 0.919098 0.840637 P\n0.091750 0.780640 0.334843 P\n0.684200 0.913012 0.341851 P\n0.325784 0.661147 0.130440 P\n0.339871 0.663852 0.634620 P\n0.695446 0.781525 0.836280 P\n0.765916 0.676750 0.656098 P\n0.086952 0.319001 0.844462 P\n0.912653 0.683191 0.156353 P\n0.233423 0.323557 0.344005 P\n0.301413 0.215552 0.164620 P\n0.662414 0.336802 0.365070 P\n0.674299 0.341480 0.867449 P\n0.309789 0.081580 0.657797 P\n0.908967 0.221675 0.665752 P\n0.783534 0.080927 0.162019 P\n0.235090 0.000743 0.569485 O\n0.262968 0.920465 0.331185 O\n0.971237 0.760306 0.065447 O\n0.082662 0.741832 0.831992 O\n0.380016 0.924400 0.830880 O\n0.324362 0.808510 0.174530 O\n0.524753 0.905759 0.318502 O\n0.815890 0.002866 0.082244 O\n0.652586 0.914394 0.834119 O\n0.184839 0.656741 0.678497 O\n0.098317 0.624376 0.319852 O\n0.482225 0.816893 0.678153 O\n0.328228 0.654095 0.027445 O\n0.336160 0.657494 0.531688 O\n0.480954 0.669519 0.175119 O\n0.086652 0.474213 0.826379 O\n0.182539 0.508837 0.170441 O\n0.661695 0.743637 0.332644 O\n0.784210 0.799317 0.737871 O\n0.755044 0.745483 0.566369 O\n0.805818 0.800473 0.913327 O\n0.540543 0.618320 0.829517 O\n0.342959 0.519334 0.677378 O\n0.739123 0.648234 0.172093 O\n0.381180 0.482078 0.318757 O\n0.086304 0.344951 0.329606 O\n0.012795 0.801245 0.240207 O\n0.996094 0.774863 0.416247 O\n0.006920 0.227449 0.585385 O\n0.913762 0.656190 0.665940 O\n0.618064 0.517731 0.677915 O\n0.258093 0.347505 0.827412 O\n0.656051 0.481071 0.325960 O\n0.457521 0.379109 0.169643 O\n0.189489 0.197181 0.088403 O\n0.242023 0.264200 0.435787 O\n0.216683 0.199124 0.263847 O\n0.339470 0.254597 0.666269 O\n0.818051 0.492288 0.826736 O\n0.916820 0.529682 0.170866 O\n0.519690 0.330639 0.822498 O\n0.673800 0.348046 0.970365 O\n0.669960 0.338057 0.467837 O\n0.526909 0.184524 0.316037 O\n0.901317 0.377246 0.679545 O\n0.818416 0.346749 0.320290 O\n0.345005 0.083500 0.164356 O\n0.199609 0.996859 0.746897 O\n0.190355 0.993905 0.924435 O\n0.471102 0.089316 0.682912 O\n0.676136 0.191877 0.824346 O\n0.617687 0.068781 0.167599 O\n0.914832 0.259231 0.166739 O\n0.027723 0.247197 0.936212 O\n0.982053 0.199476 0.761869 O\n0.738554 0.078635 0.663677 O\n0.750107 0.984053 0.434750 O\n0.803032 0.011722 0.260072 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4789128615873306,
"density_atomic": 0.07249886291781915,
"volume": 1186.2255011845498,
"volume_molar": 8.306531327017332,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.91566763,
"energy_per_atom": -7.638554274767443,
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"updated_at": "2021-11-28T01:36:49.780000Z",
"spacegroup": 1
},
{
"id": "mp-1212010",
"created_at": "2022-09-04T14:44:57.568636Z",
"structure_string": "K8 Dy4 F20\n1.0\n6.707395 0.000000 0.000000\n0.000000 7.303024 0.000000\n0.000000 0.000000 11.058813\nK Dy F\n8 4 20\ndirect\n0.527901 0.497658 0.827762 K\n0.472099 0.502342 0.172238 K\n0.027901 0.502342 0.672238 K\n0.472099 0.997658 0.172238 K\n0.972099 0.497658 0.327762 K\n0.527901 0.002342 0.827762 K\n0.972099 0.002342 0.327762 K\n0.027901 0.997658 0.672238 K\n0.564149 0.750000 0.501245 Dy\n0.435851 0.250000 0.498755 Dy\n0.064149 0.250000 0.998755 Dy\n0.935851 0.750000 0.001245 Dy\n0.835469 0.750000 0.809602 F\n0.164531 0.250000 0.190398 F\n0.335469 0.250000 0.690398 F\n0.664531 0.750000 0.309602 F\n0.367999 0.750000 0.661216 F\n0.632001 0.250000 0.338784 F\n0.867999 0.250000 0.838784 F\n0.132001 0.750000 0.161216 F\n0.892951 0.750000 0.513248 F\n0.107049 0.250000 0.486752 F\n0.392951 0.250000 0.986752 F\n0.607049 0.750000 0.013248 F\n0.643116 0.033575 0.578231 F\n0.356884 0.966425 0.421769 F\n0.143116 0.966425 0.921769 F\n0.356884 0.533575 0.421769 F\n0.856884 0.033575 0.078231 F\n0.643116 0.466425 0.578231 F\n0.856884 0.466425 0.078231 F\n0.143116 0.533575 0.921769 F\n",
"nsites": 32,
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"elements": [
"K",
"Dy",
"F"
],
"chemical_system": "Dy-F-K",
"density": 4.116049389090707,
"density_atomic": 0.05907243230382826,
"volume": 541.7078449625004,
"volume_molar": 10.194502791126357,
"formula_full": "K8 Dy4 F20",
"formula_reduced": "K2DyF5",
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"energy": -186.27225387,
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"updated_at": "2021-11-28T01:36:53.317000Z",
"spacegroup": 62
},
{
"id": "mp-568365",
"created_at": "2022-09-04T14:44:57.579260Z",
"structure_string": "Li48 Br24 N8\n1.0\n-5.762214 5.806237 11.394929\n5.762214 -5.806237 11.394929\n5.762214 5.806237 -11.394929\nLi Br N\n48 24 8\ndirect\n0.335810 0.375384 0.827388 Li\n0.549069 0.010616 0.173521 Li\n0.422271 0.641880 0.993846 Li\n0.164190 0.991578 0.039575 Li\n0.049069 0.875547 0.538452 Li\n0.514350 0.545350 0.674731 Li\n0.879452 0.333502 0.320873 Li\n0.487371 0.441421 0.820873 Li\n0.870619 0.045350 0.531000 Li\n0.648034 0.141880 0.719609 Li\n0.512629 0.558579 0.179127 Li\n0.450931 0.989384 0.826479 Li\n0.638723 0.914584 0.993224 Li\n0.012629 0.833502 0.954050 Li\n0.077729 0.071575 0.219609 Li\n0.662905 0.624453 0.673521 Li\n0.952004 0.491578 0.327388 Li\n0.485650 0.454650 0.325269 Li\n0.120548 0.666498 0.679127 Li\n0.835810 0.008422 0.960425 Li\n0.664190 0.624616 0.172612 Li\n0.421360 0.645499 0.506776 Li\n0.078640 0.585416 0.224139 Li\n0.861277 0.854501 0.275861 Li\n0.370619 0.839619 0.825269 Li\n0.014350 0.339619 0.969000 Li\n0.361277 0.085416 0.006776 Li\n0.547996 0.875384 0.539575 Li\n0.129381 0.954650 0.469000 Li\n0.851966 0.571575 0.493846 Li\n0.148034 0.428425 0.506154 Li\n0.337095 0.375547 0.326479 Li\n0.950931 0.124453 0.461548 Li\n0.629381 0.160381 0.174731 Li\n0.985650 0.660381 0.031000 Li\n0.921360 0.414584 0.775861 Li\n0.047996 0.508422 0.672612 Li\n0.577729 0.358120 0.006154 Li\n0.987371 0.166498 0.045950 Li\n0.351966 0.858120 0.280391 Li\n0.922271 0.928425 0.780391 Li\n0.837095 0.510616 0.961548 Li\n0.452004 0.124616 0.460425 Li\n0.578640 0.354501 0.493224 Li\n0.620548 0.941421 0.454050 Li\n0.138723 0.145499 0.724139 Li\n0.162905 0.489384 0.038452 Li\n0.379452 0.058579 0.545950 Li\n0.250000 0.779040 0.529040 Br\n0.635821 0.385821 0.250000 Br\n0.383972 0.640814 0.279138 Br\n0.730284 0.750000 0.480284 Br\n0.861676 0.104834 0.220862 Br\n0.886833 0.636833 0.250000 Br\n0.250000 0.279040 0.029040 Br\n0.883972 0.604834 0.743158 Br\n0.269716 0.250000 0.519716 Br\n0.138324 0.895166 0.779138 Br\n0.386833 0.136833 0.250000 Br\n0.769716 0.250000 0.019716 Br\n0.750000 0.720960 0.970960 Br\n0.135821 0.885821 0.250000 Br\n0.864179 0.114179 0.750000 Br\n0.113167 0.363167 0.750000 Br\n0.230284 0.750000 0.980284 Br\n0.638324 0.859186 0.243158 Br\n0.361676 0.140814 0.756842 Br\n0.750000 0.220960 0.470960 Br\n0.364179 0.614179 0.750000 Br\n0.613167 0.863167 0.750000 Br\n0.616028 0.359186 0.720862 Br\n0.116028 0.395166 0.256842 Br\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 80,
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"Br",
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],
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"volume": 1524.9505365414097,
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"formula_full": "Li48 Br24 N8",
"formula_reduced": "Li6Br3N",
"formula_anonymous": "AB3C6",
"energy": -301.90658423,
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"updated_at": "2021-11-28T01:36:45.482000Z",
"spacegroup": 73
},
{
"id": "mp-1027474",
"created_at": "2022-09-04T14:44:57.914969Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.645728 -2.850485 0.000000\n1.645728 2.850485 0.000000\n0.000000 0.000000 37.407972\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.093920 Mo\n0.333333 0.666667 0.281798 Mo\n0.000000 0.000000 0.469651 W\n0.333333 0.666667 0.657552 W\n0.000000 0.000000 0.326853 Se\n0.000000 0.000000 0.702902 Se\n0.333333 0.666667 0.424322 Se\n0.333333 0.666667 0.514968 Se\n0.000000 0.000000 0.236704 Se\n0.000000 0.000000 0.612228 Se\n0.333333 0.666667 0.052929 S\n0.333333 0.666667 0.134921 S\n",
"nsites": 12,
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"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.192336882907699,
"density_atomic": 0.034190879139476826,
"volume": 350.9707940251465,
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"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
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},
{
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