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{
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{
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{
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"structure_string": "As8 O12\n1.0\n0.000000 5.842018 5.842018\n5.842018 0.000000 5.842018\n5.842018 5.842018 0.000000\nAs O\n8 12\ndirect\n0.348929 0.348929 0.348929 As\n0.296788 0.901071 0.901071 As\n0.901071 0.901071 0.296788 As\n0.901071 0.296788 0.901071 As\n0.348929 0.348929 0.953212 As\n0.348929 0.953212 0.348929 As\n0.953212 0.348929 0.348929 As\n0.901071 0.901071 0.901071 As\n0.419507 0.080493 0.419507 O\n0.169507 0.830493 0.169507 O\n0.419507 0.419507 0.080493 O\n0.080493 0.419507 0.419507 O\n0.419507 0.080493 0.080493 O\n0.080493 0.080493 0.419507 O\n0.830493 0.830493 0.169507 O\n0.169507 0.169507 0.830493 O\n0.080493 0.419507 0.080493 O\n0.830493 0.169507 0.169507 O\n0.169507 0.830493 0.830493 O\n0.830493 0.169507 0.830493 O\n",
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"elements": [
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"density": 3.295395903187349,
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"formula_full": "As8 O12",
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{
"id": "mp-1025879",
"created_at": "2022-09-04T14:41:30.121648Z",
"structure_string": "Mo2 W1 Se4 S2\n1.0\n1.637143 -2.835614 0.000000\n1.637143 2.835614 0.000000\n0.000000 0.000000 30.219257\nMo W Se S\n2 1 4 2\ndirect\n0.000000 0.000000 0.115635 Mo\n0.333333 0.666667 0.347001 Mo\n0.000000 0.000000 0.578322 W\n0.000000 0.000000 0.402948 Se\n0.333333 0.666667 0.059656 Se\n0.333333 0.666667 0.171618 Se\n0.000000 0.000000 0.291025 Se\n0.333333 0.666667 0.527213 S\n0.333333 0.666667 0.629423 S\n",
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{
"id": "mp-22876",
"created_at": "2022-09-04T14:41:36.949721Z",
"structure_string": "Cs4 I12\n1.0\n7.226578 0.000000 0.000000\n0.000000 10.465905 0.000000\n0.000000 0.000000 11.318011\nCs I\n4 12\ndirect\n0.250000 0.470580 0.822849 Cs\n0.750000 0.529420 0.177151 Cs\n0.750000 0.970580 0.677151 Cs\n0.250000 0.029420 0.322849 Cs\n0.250000 0.367528 0.168223 I\n0.750000 0.632472 0.831777 I\n0.750000 0.867528 0.331777 I\n0.250000 0.132472 0.668223 I\n0.250000 0.555332 0.370267 I\n0.750000 0.444668 0.629733 I\n0.750000 0.055332 0.129733 I\n0.250000 0.944668 0.870267 I\n0.250000 0.736152 0.564719 I\n0.750000 0.263848 0.435281 I\n0.750000 0.236152 0.935281 I\n0.250000 0.763848 0.064719 I\n",
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"spacegroup": 62
},
{
"id": "mp-1227869",
"created_at": "2022-09-04T14:41:32.566430Z",
"structure_string": "Ba2 La2 Mn2 Sb2 O12\n1.0\n0.000003 -5.801121 -0.000002\n-0.000001 -0.000003 -8.374383\n5.801106 -0.000003 0.000001\nBa La Mn Sb O\n2 2 2 2 12\ndirect\n0.500000 0.749998 0.000000 Ba\n0.000000 0.250002 0.500000 Ba\n0.999999 0.749999 0.499999 La\n0.499999 0.250001 0.000002 La\n0.499999 0.000005 0.499999 Mn\n0.000001 0.499993 0.999997 Mn\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.240923 0.000000 O\n0.500000 0.740898 0.500000 O\n0.000000 0.759077 0.000000 O\n0.500000 0.259102 0.500000 O\n0.182962 0.977497 0.703969 O\n0.682995 0.477505 0.203952 O\n0.317005 0.477505 0.796048 O\n0.817038 0.977498 0.296032 O\n0.703968 0.022503 0.817038 O\n0.203953 0.522495 0.317005 O\n0.796048 0.522496 0.682996 O\n0.296032 0.022503 0.182962 O\n",
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],
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{
"id": "mp-1244980",
"created_at": "2022-09-04T14:41:28.190632Z",
"structure_string": "Zn50 S50\n1.0\n13.523108 0.512789 -0.311606\n0.611428 13.237389 0.027604\n-0.379339 0.062859 13.579824\nZn S\n50 50\ndirect\n0.920983 0.450821 0.978882 Zn\n0.432946 0.209336 0.142651 Zn\n0.351017 0.000173 0.949870 Zn\n0.939384 0.708109 0.986125 Zn\n0.299028 0.132261 0.719589 Zn\n0.688827 0.752883 0.926780 Zn\n0.850720 0.230635 0.194601 Zn\n0.524335 0.523391 0.376210 Zn\n0.906176 0.637232 0.811140 Zn\n0.152914 0.783530 0.157450 Zn\n0.289193 0.783104 0.282072 Zn\n0.068177 0.147810 0.038118 Zn\n0.343458 0.375195 0.679517 Zn\n0.823229 0.484781 0.371449 Zn\n0.882524 0.261800 0.902124 Zn\n0.413420 0.271685 0.900908 Zn\n0.502590 0.487724 0.044937 Zn\n0.567672 0.172260 0.770092 Zn\n0.993327 0.039605 0.278965 Zn\n0.642446 0.281035 0.011965 Zn\n0.207854 0.063126 0.410296 Zn\n0.006465 0.881025 0.504607 Zn\n0.633565 0.642370 0.130513 Zn\n0.747100 0.010880 0.389837 Zn\n0.614900 0.762970 0.350435 Zn\n0.816072 0.243570 0.439112 Zn\n0.098175 0.959724 0.003933 Zn\n0.946938 0.417693 0.585022 Zn\n0.006671 0.665757 0.495234 Zn\n0.874023 0.151720 0.631596 Zn\n0.245257 0.525674 0.410604 Zn\n0.474642 0.000235 0.365615 Zn\n0.827680 0.753345 0.264903 Zn\n0.159510 0.284102 0.260174 Zn\n0.779378 0.703373 0.547559 Zn\n0.327079 0.748670 0.097222 Zn\n0.548043 0.633015 0.837085 Zn\n0.048729 0.559986 0.152380 Zn\n0.279941 0.793505 0.497023 Zn\n0.376263 0.262097 0.355041 Zn\n0.311542 0.609760 0.663244 Zn\n0.303153 0.810855 0.763071 Zn\n0.119940 0.315065 0.822198 Zn\n0.047259 0.748463 0.790811 Zn\n0.532444 0.928941 0.801458 Zn\n0.822992 0.969325 0.852232 Zn\n0.058354 0.075151 0.849637 Zn\n0.311967 0.545067 0.887555 Zn\n0.292539 0.446785 0.172710 Zn\n0.860468 0.885278 0.157626 Zn\n0.497549 0.760465 0.164240 S\n0.360759 0.971969 0.774366 S\n0.642408 0.557343 0.988518 S\n0.439767 0.528966 0.773778 S\n0.543084 0.343157 0.130948 S\n0.768655 0.339453 0.304553 S\n0.521945 0.795303 0.907045 S\n0.048615 0.025969 0.441874 S\n0.026929 0.192683 0.201513 S\n0.345838 0.566794 0.057817 S\n0.422972 0.214529 0.660570 S\n0.275402 0.376951 0.842662 S\n0.072600 0.764318 0.615694 S\n0.569901 0.316268 0.858966 S\n0.186472 0.700834 0.393237 S\n0.039875 0.314849 0.967958 S\n0.034302 0.916744 0.156773 S\n0.449116 0.121883 0.990565 S\n0.797094 0.207408 0.032208 S\n0.958036 0.255572 0.539416 S\n0.240225 0.482977 0.578412 S\n0.134951 0.166672 0.734122 S\n0.324067 0.930566 0.386057 S\n0.228065 0.230632 0.416498 S\n0.270703 0.280828 0.130756 S\n0.976280 0.458690 0.749270 S\n0.103312 0.671053 0.042568 S\n0.870581 0.789200 0.438639 S\n0.214110 0.677133 0.804826 S\n0.387977 0.440959 0.333419 S\n0.386346 0.754045 0.622100 S\n0.885966 0.566261 0.091257 S\n0.618923 0.909880 0.425339 S\n0.818022 0.044718 0.245687 S\n0.145048 0.468621 0.265386 S\n0.744066 0.119246 0.521894 S\n0.007644 0.906487 0.855752 S\n0.711275 0.627196 0.285339 S\n0.978803 0.508468 0.447775 S\n0.462620 0.700140 0.303518 S\n0.812042 0.846525 0.984252 S\n0.724251 0.655302 0.780293 S\n0.500161 0.153344 0.301711 S\n0.258286 0.874028 0.983628 S\n0.845585 0.425062 0.818583 S\n0.727251 0.780537 0.685902 S\n0.657642 0.019631 0.767647 S\n0.886265 0.124797 0.797423 S\n0.596791 0.524061 0.529129 S\n0.750154 0.532529 0.525132 S\n",
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{
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"structure_string": "Li4 Bi4 P8 O28\n1.0\n10.887923 0.000000 0.000000\n0.000000 7.461180 0.000000\n0.000000 3.767156 7.807561\nLi Bi P O\n4 4 8 28\ndirect\n0.841092 0.843618 0.591083 Li\n0.658908 0.843618 0.091083 Li\n0.341092 0.156382 0.908917 Li\n0.158908 0.156382 0.408917 Li\n0.396807 0.784648 0.730864 Bi\n0.103193 0.784648 0.230864 Bi\n0.896807 0.215352 0.769136 Bi\n0.603193 0.215352 0.269136 Bi\n0.092583 0.869047 0.778271 P\n0.407417 0.869047 0.278271 P\n0.158267 0.525582 0.715388 P\n0.658267 0.474418 0.784612 P\n0.341733 0.525582 0.215388 P\n0.841733 0.474418 0.284612 P\n0.592583 0.130953 0.721729 P\n0.907417 0.130953 0.221729 P\n0.964410 0.936364 0.699800 O\n0.197630 0.974613 0.651443 O\n0.535590 0.936364 0.199800 O\n0.394926 0.896877 0.441635 O\n0.302370 0.974613 0.151443 O\n0.105144 0.633011 0.831987 O\n0.590453 0.672966 0.720169 O\n0.105074 0.896877 0.941635 O\n0.135008 0.665558 0.529517 O\n0.296273 0.485382 0.765628 O\n0.394856 0.633011 0.331987 O\n0.909547 0.672966 0.220169 O\n0.796273 0.514618 0.734372 O\n0.364992 0.665558 0.029517 O\n0.635008 0.334442 0.970483 O\n0.203727 0.485382 0.265628 O\n0.090453 0.327034 0.779831 O\n0.605144 0.366989 0.668013 O\n0.703727 0.514618 0.234372 O\n0.864992 0.334442 0.470483 O\n0.894926 0.103123 0.058365 O\n0.409547 0.327034 0.279831 O\n0.894856 0.366989 0.168013 O\n0.697630 0.025387 0.848557 O\n0.605074 0.103123 0.558365 O\n0.464410 0.063636 0.800200 O\n0.802370 0.025387 0.348557 O\n0.035590 0.063636 0.300200 O\n",
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{
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"structure_string": "Li8 V2 Cr2 W4 O24\n1.0\n5.419680 2.906804 -4.234655\n-5.428198 2.919850 -4.236904\n-4.826676 6.133036 4.214143\nLi V Cr W O\n8 2 2 4 24\ndirect\n0.318344 0.679414 0.213367 Li\n0.818405 0.179379 0.213435 Li\n0.171758 0.321396 0.786691 Li\n0.671773 0.821383 0.786712 Li\n0.692004 0.304575 0.796648 Li\n0.191969 0.804696 0.796609 Li\n0.831958 0.677456 0.216264 Li\n0.331910 0.177490 0.216226 Li\n0.231067 0.270520 0.487835 V\n0.730999 0.770577 0.487865 V\n0.509662 0.490224 0.006609 Cr\n0.009458 0.990284 0.006385 Cr\n0.746587 0.263635 0.503540 W\n0.246590 0.763542 0.503559 W\n0.495372 0.996289 0.989290 W\n0.995359 0.496178 0.989293 W\n0.783914 0.525832 0.442490 O\n0.283894 0.025858 0.442472 O\n0.930906 0.181173 0.749354 O\n0.430950 0.681205 0.749351 O\n0.294246 0.026101 0.065406 O\n0.794272 0.526108 0.065454 O\n0.985622 0.218114 0.446172 O\n0.485609 0.718218 0.445892 O\n0.545913 0.262328 0.952011 O\n0.045908 0.762235 0.951993 O\n0.316508 0.064519 0.749897 O\n0.816435 0.564459 0.749887 O\n0.698831 0.917266 0.262978 O\n0.198757 0.417270 0.262959 O\n0.471454 0.719627 0.061001 O\n0.971376 0.219533 0.061022 O\n0.035803 0.767652 0.564242 O\n0.535803 0.267651 0.564224 O\n0.725880 0.957188 0.951920 O\n0.225923 0.456910 0.952256 O\n0.089307 0.793437 0.262759 O\n0.589312 0.293453 0.262774 O\n0.231888 0.456615 0.562776 O\n0.731880 0.956610 0.562780 O\n",
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"elements": [
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],
"chemical_system": "Cr-Li-O-V-W",
"density": 5.52806375062574,
"density_atomic": 0.09644267819903614,
"volume": 414.75413942206103,
"volume_molar": 6.244269520980791,
"formula_full": "Li8 V2 Cr2 W4 O24",
"formula_reduced": "Li4VCr(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -316.04924404,
"energy_per_atom": -7.9012311010000005,
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"formation_energy": null,
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"energy_uncorrected": -274.41124404,
"band_gap": 1.1479,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.934000Z",
"spacegroup": 1
},
{
"id": "mp-1234105",
"created_at": "2022-09-04T14:41:45.177334Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.081003 5.331707 6.550940\n3.100755 5.205197 -6.439138\n-6.250970 -0.082029 -6.522890\nMg Ag Pb O\n1 14 6 18\ndirect\n0.388847 0.619649 0.380639 Mg\n0.827721 0.178520 0.648369 Ag\n0.161157 0.320348 0.830146 Ag\n0.685204 0.851031 0.828528 Ag\n0.489727 0.987559 0.506962 Ag\n0.088627 0.911419 0.941231 Ag\n0.217182 0.775657 0.749147 Ag\n0.403013 0.607159 0.701449 Ag\n0.616697 0.393709 0.411520 Ag\n0.748260 0.237140 0.242515 Ag\n0.911938 0.077438 0.058735 Ag\n0.020771 0.514304 0.504660 Ag\n0.836331 0.663912 0.164016 Ag\n0.154818 0.845755 0.317899 Ag\n0.507330 0.446605 0.051478 Ag\n0.495731 0.178377 0.815746 Pb\n0.829696 0.506260 0.821773 Pb\n0.166079 0.174407 0.488858 Pb\n0.828353 0.836129 0.493116 Pb\n0.149395 0.475407 0.143743 Pb\n0.512227 0.869079 0.129113 Pb\n0.766622 0.232772 0.835096 O\n0.564761 0.442654 0.823474 O\n0.894189 0.114286 0.471846 O\n0.223292 0.138617 0.762930 O\n0.866033 0.781844 0.767433 O\n0.480772 0.907630 0.861275 O\n0.104107 0.516238 0.882627 O\n0.435030 0.190079 0.551559 O\n0.823134 0.564627 0.556163 O\n0.522663 0.138244 0.072871 O\n0.204427 0.448855 0.445443 O\n0.892179 0.480949 0.091544 O\n0.557257 0.793167 0.465734 O\n0.118451 0.215222 0.225940 O\n0.783368 0.852808 0.228559 O\n0.424566 0.526057 0.217399 O\n0.099016 0.904781 0.507317 O\n0.239025 0.743313 0.179134 O\n",
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"elements": [
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"O"
],
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"density": 7.952048192006729,
"density_atomic": 0.060921709850200456,
"volume": 640.1658800433631,
"volume_molar": 9.88504881889848,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -185.55479054000003,
"energy_per_atom": -4.757815142051283,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -173.18879054,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.792000Z",
"spacegroup": 1
},
{
"id": "mp-7064",
"created_at": "2022-09-04T14:41:34.547791Z",
"structure_string": "Er2 Si2 O7\n1.0\n4.498873 3.429008 0.000000\n-4.498873 3.429008 0.000000\n0.000000 0.999520 4.668587\nEr Si O\n2 2 7\ndirect\n0.308040 0.691960 0.000000 Er\n0.691960 0.308040 0.000000 Er\n0.218768 0.218768 0.589647 Si\n0.781232 0.781232 0.410353 Si\n0.915161 0.614608 0.218954 O\n0.385392 0.084839 0.781046 O\n0.084839 0.385392 0.781046 O\n0.614608 0.915161 0.218954 O\n0.000000 0.000000 0.500000 O\n0.617006 0.617006 0.714250 O\n0.382994 0.382994 0.285750 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Er",
"Si",
"O"
],
"chemical_system": "Er-O-Si",
"density": 5.795049726798212,
"density_atomic": 0.07636687183667072,
"volume": 144.04151611088898,
"volume_molar": 7.88580259366892,
"formula_full": "Er2 Si2 O7",
"formula_reduced": "Er2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -95.32913769,
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"energy_above_hull": null,
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"energy_uncorrected": -90.52013769,
"band_gap": 4.7986,
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"updated_at": "2021-11-28T01:35:25.036000Z",
"spacegroup": 12
},
{
"id": "mp-1520523",
"created_at": "2022-09-04T14:41:36.852742Z",
"structure_string": "Ba2 Sr2 Tb2 Sb2 O12\n1.0\n5.976392 0.009640 0.009618\n0.011650 5.976476 -0.012439\n0.015748 -0.015601 8.443569\nBa Sr Tb Sb O\n2 2 2 2 12\ndirect\n0.996383 0.015232 0.249837 Ba\n0.003617 0.984768 0.750163 Ba\n0.502888 0.525312 0.251403 Sr\n0.497112 0.474688 0.748597 Sr\n0.500000 0.000000 -0.000000 Tb\n-0.000000 0.500000 0.500000 Tb\n-0.000000 0.500000 -0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.212980 0.241550 0.971615 O\n0.295182 0.734167 0.531842 O\n0.787020 0.758450 0.028385 O\n0.704818 0.265833 0.468158 O\n0.262521 0.707707 0.965619 O\n0.241838 0.213965 0.524006 O\n0.737479 0.292293 0.034381 O\n0.758162 0.786035 0.475994 O\n0.452753 0.977160 0.264420 O\n0.065819 0.499760 0.235009 O\n0.547247 0.022840 0.735580 O\n0.934181 0.500240 0.764991 O\n",
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"elements": [
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],
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"density": 6.625241399512211,
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"volume": 301.5823825040636,
"volume_molar": 9.080857790878163,
"formula_full": "Ba2 Sr2 Tb2 Sb2 O12",
"formula_reduced": "BaSrTbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.68519413,
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"updated_at": "2021-11-28T01:35:25.728000Z",
"spacegroup": 2
}
]
}