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{
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"results": [
{
"id": "mp-1197082",
"created_at": "2022-09-04T14:47:10.406253Z",
"structure_string": "Rb6 Tm2 S6 O24\n1.0\n7.687472 5.431540 0.000000\n-7.687472 5.431540 0.000000\n0.000000 5.386848 7.743923\nRb Tm S O\n6 2 6 24\ndirect\n0.350488 0.314141 0.621008 Rb\n0.314141 0.350488 0.121008 Rb\n0.794575 0.662512 0.022558 Rb\n0.662512 0.794576 0.522558 Rb\n0.444638 0.952266 0.854554 Rb\n0.952265 0.444638 0.354554 Rb\n0.162884 0.842078 0.504046 Tm\n0.842078 0.162884 0.004046 Tm\n0.453366 0.743699 0.237039 S\n0.743699 0.453366 0.737039 S\n0.522415 0.137451 0.355849 S\n0.137451 0.522415 0.855849 S\n0.957954 0.072524 0.643765 S\n0.072524 0.957954 0.143765 S\n0.926185 0.593047 0.599175 O\n0.593047 0.926185 0.099175 O\n0.527752 0.653700 0.322400 O\n0.653700 0.527752 0.822400 O\n0.315161 0.750757 0.367858 O\n0.750757 0.315161 0.867858 O\n0.657097 0.375815 0.654994 O\n0.375815 0.657097 0.154994 O\n0.592615 0.311295 0.337070 O\n0.311295 0.592615 0.837070 O\n0.667412 0.108321 0.273334 O\n0.108321 0.667412 0.773334 O\n0.404329 0.111359 0.279921 O\n0.111359 0.404329 0.779921 O\n0.407398 0.996334 0.542466 O\n0.996334 0.407398 0.042466 O\n0.793455 0.026236 0.640823 O\n0.026236 0.793455 0.140823 O\n0.006545 0.933462 0.646268 O\n0.933462 0.006545 0.146268 O\n0.100924 0.240865 0.493140 O\n0.240865 0.100924 0.993140 O\n0.074224 0.935523 0.308931 O\n0.935523 0.074224 0.808931 O\n",
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"elements": [
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"S",
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"volume": 646.6920928556407,
"volume_molar": 10.248607398830679,
"formula_full": "Rb6 Tm2 S6 O24",
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"energy": -252.14100748,
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"energy_uncorrected": -235.65300748,
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"updated_at": "2021-11-28T01:37:53.136000Z",
"spacegroup": 9
},
{
"id": "mp-12237",
"created_at": "2022-09-04T14:47:07.210011Z",
"structure_string": "Ho4 P20 O56\n1.0\n6.476431 6.523050 0.000000\n-6.476431 6.523050 0.000000\n0.000000 0.343294 12.573740\nHo P O\n4 20 56\ndirect\n0.479497 0.520503 0.250000 Ho\n0.520503 0.479497 0.750000 Ho\n0.033831 0.966169 0.250000 Ho\n0.966169 0.033831 0.750000 Ho\n0.615800 0.675842 0.498720 P\n0.324158 0.384200 0.001280 P\n0.384200 0.324158 0.501280 P\n0.675842 0.615800 0.998720 P\n0.522071 0.182366 0.107064 P\n0.817634 0.477929 0.392936 P\n0.477929 0.817634 0.892936 P\n0.182366 0.522071 0.607064 P\n0.827686 0.126307 0.034136 P\n0.873693 0.172314 0.465864 P\n0.172314 0.873693 0.965864 P\n0.126307 0.827686 0.534136 P\n0.683353 0.950896 0.390129 P\n0.049104 0.316647 0.109871 P\n0.316647 0.049104 0.609871 P\n0.950896 0.683353 0.890129 P\n0.429511 0.924179 0.241910 P\n0.075821 0.570489 0.258090 P\n0.570489 0.075821 0.758090 P\n0.924179 0.429511 0.741910 P\n0.578890 0.645913 0.611907 O\n0.354087 0.421110 0.888093 O\n0.421110 0.354087 0.388093 O\n0.645913 0.578890 0.111907 O\n0.515430 0.640955 0.411099 O\n0.359045 0.484570 0.088901 O\n0.484570 0.359045 0.588901 O\n0.640955 0.515430 0.911099 O\n0.537842 0.282030 0.196445 O\n0.717970 0.462158 0.303555 O\n0.462158 0.717970 0.803555 O\n0.282030 0.537842 0.696445 O\n0.870945 0.079056 0.926133 O\n0.920944 0.129055 0.573867 O\n0.129055 0.920944 0.073867 O\n0.079056 0.870945 0.426133 O\n0.850014 0.034221 0.131640 O\n0.965779 0.149986 0.368360 O\n0.149986 0.965779 0.868360 O\n0.280520 0.977040 0.268943 O\n0.034221 0.850014 0.631640 O\n0.104017 0.200335 0.181233 O\n0.200335 0.104017 0.681233 O\n0.895983 0.799665 0.818767 O\n0.979983 0.530896 0.838336 O\n0.469104 0.020017 0.661664 O\n0.020017 0.469104 0.161664 O\n0.530896 0.979983 0.338336 O\n0.017945 0.496866 0.640051 O\n0.503134 0.982055 0.859949 O\n0.982055 0.503134 0.359949 O\n0.496866 0.017945 0.140051 O\n0.288286 0.897971 0.556079 O\n0.102029 0.711714 0.943921 O\n0.711714 0.102029 0.443921 O\n0.897971 0.288286 0.056079 O\n0.848833 0.653847 0.991267 O\n0.346153 0.151167 0.508733 O\n0.151167 0.346153 0.008733 O\n0.653847 0.848833 0.491267 O\n0.175138 0.657221 0.527475 O\n0.342779 0.824862 0.972525 O\n0.824862 0.342779 0.472525 O\n0.657221 0.175138 0.027475 O\n0.606632 0.778814 0.970598 O\n0.221186 0.393368 0.529402 O\n0.393368 0.221186 0.029402 O\n0.778814 0.606632 0.470598 O\n0.769701 0.459458 0.716929 O\n0.540542 0.230299 0.783071 O\n0.230299 0.540542 0.283071 O\n0.459458 0.769701 0.216929 O\n0.977040 0.280520 0.768943 O\n0.719480 0.022960 0.731057 O\n0.022960 0.719480 0.231057 O\n0.799665 0.895983 0.318767 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ho",
"P",
"O"
],
"chemical_system": "Ho-O-P",
"density": 3.399851646595685,
"density_atomic": 0.0753024428569884,
"volume": 1062.3825332191816,
"volume_molar": 7.9972714450141105,
"formula_full": "Ho4 P20 O56",
"formula_reduced": "HoP5O14",
"formula_anonymous": "AB5C14",
"energy": -630.2928895,
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"updated_at": "2021-11-28T01:37:56.399000Z",
"spacegroup": 15
},
{
"id": "mp-1200039",
"created_at": "2022-09-04T14:47:07.215096Z",
"structure_string": "H16 Br4 N4 O16\n1.0\n0.000000 6.218691 0.000000\n0.000000 0.000000 7.816098\n9.635233 0.000000 0.000000\nH Br N O\n16 4 4 16\ndirect\n0.750000 0.223275 0.877411 H\n0.750000 0.276725 0.377411 H\n0.250000 0.776725 0.122589 H\n0.250000 0.723275 0.622589 H\n0.750000 0.308451 0.717205 H\n0.750000 0.191549 0.217205 H\n0.250000 0.691549 0.282795 H\n0.250000 0.808451 0.782795 H\n0.615624 0.406056 0.846915 H\n0.884376 0.093944 0.346915 H\n0.115624 0.593944 0.153085 H\n0.384376 0.906056 0.653085 H\n0.384376 0.593944 0.153085 H\n0.115624 0.906056 0.653085 H\n0.884376 0.406056 0.846915 H\n0.615624 0.093944 0.346915 H\n0.250000 0.313575 0.573820 Br\n0.250000 0.186425 0.073820 Br\n0.750000 0.686425 0.426180 Br\n0.750000 0.813575 0.926180 Br\n0.750000 0.335927 0.821796 N\n0.750000 0.164073 0.321796 N\n0.250000 0.664073 0.178204 N\n0.250000 0.835927 0.678204 N\n0.466137 0.189707 0.582156 O\n0.033863 0.310293 0.082156 O\n0.966137 0.810293 0.417844 O\n0.533863 0.689707 0.917844 O\n0.533863 0.810293 0.417844 O\n0.966137 0.689707 0.917844 O\n0.033863 0.189707 0.582156 O\n0.466137 0.310293 0.082156 O\n0.250000 0.447612 0.706445 O\n0.250000 0.052388 0.206445 O\n0.750000 0.552388 0.293555 O\n0.750000 0.947612 0.793555 O\n0.250000 0.420222 0.427062 O\n0.250000 0.079778 0.927062 O\n0.750000 0.579778 0.572938 O\n0.750000 0.920222 0.072938 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"H",
"Br",
"N",
"O"
],
"chemical_system": "Br-H-N-O",
"density": 2.2967418799816115,
"density_atomic": 0.08541001464008409,
"volume": 468.3291551764639,
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"formula_full": "H16 Br4 N4 O16",
"formula_reduced": "H4BrNO4",
"formula_anonymous": "ABC4D4",
"energy": -193.18004589,
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"spacegroup": 62
},
{
"id": "mp-559227",
"created_at": "2022-09-04T14:47:11.009049Z",
"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n6.959456 0.000000 0.000000\n0.000000 6.719370 0.000000\n0.000000 5.714580 17.374903\nRb Ge Bi S\n4 4 4 16\ndirect\n0.756946 0.286967 0.465097 Rb\n0.256946 0.713033 0.034903 Rb\n0.243054 0.713033 0.534903 Rb\n0.743054 0.286967 0.965097 Rb\n0.229652 0.205065 0.341021 Ge\n0.729652 0.794935 0.158979 Ge\n0.770348 0.794935 0.658979 Ge\n0.270348 0.205065 0.841021 Ge\n0.811180 0.238545 0.221821 Bi\n0.688820 0.238545 0.721821 Bi\n0.311180 0.761455 0.278179 Bi\n0.188820 0.761455 0.778179 Bi\n0.516601 0.986371 0.865628 S\n0.761022 0.583467 0.087455 S\n0.010322 0.001122 0.853530 S\n0.489678 0.001122 0.353530 S\n0.989678 0.998878 0.146470 S\n0.330656 0.409784 0.719125 S\n0.238978 0.416533 0.912545 S\n0.983399 0.986371 0.365628 S\n0.261022 0.416533 0.412545 S\n0.016601 0.013629 0.634372 S\n0.738978 0.583467 0.587455 S\n0.669344 0.590216 0.280875 S\n0.510322 0.998878 0.646470 S\n0.830656 0.590216 0.780875 S\n0.169344 0.409784 0.219125 S\n0.483399 0.013629 0.134372 S\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Bi-Ge-Rb-S",
"density": 4.049425746559159,
"density_atomic": 0.03446131084348804,
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"formula_full": "Rb4 Ge4 Bi4 S16",
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"spacegroup": 14
},
{
"id": "mp-1208278",
"created_at": "2022-09-04T14:47:02.310840Z",
"structure_string": "Th1 P12 Ru4\n1.0\n-4.047912 4.047912 4.047912\n4.047912 -4.047912 4.047912\n4.047912 4.047912 -4.047912\nTh P Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.855860 0.644329 0.500189 P\n0.144140 0.355671 0.499811 P\n0.144140 0.644329 0.788469 P\n0.855860 0.355671 0.211531 P\n0.644329 0.500189 0.855860 P\n0.355671 0.499811 0.144140 P\n0.644329 0.788469 0.144140 P\n0.355671 0.211531 0.855860 P\n0.500189 0.855860 0.644329 P\n0.499811 0.144140 0.355671 P\n0.211531 0.855860 0.355671 P\n0.788469 0.144140 0.644329 P\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 17,
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"elements": [
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"density": 6.3089608300747875,
"density_atomic": 0.0640760515955494,
"volume": 265.30973080714585,
"volume_molar": 9.398426728931417,
"formula_full": "Th1 P12 Ru4",
"formula_reduced": "Th(P3Ru)4",
"formula_anonymous": "AB4C12",
"energy": -121.29296842,
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"updated_at": "2021-11-28T01:37:54.011000Z",
"spacegroup": 204
},
{
"id": "mp-556262",
"created_at": "2022-09-04T14:47:07.332983Z",
"structure_string": "Si16 O32\n1.0\n7.487635 0.000000 0.000000\n-1.242115 11.493730 0.000000\n-0.966618 -3.114216 11.213359\nSi O\n16 32\ndirect\n0.695964 0.440743 0.123633 Si\n0.590447 0.857085 0.356559 Si\n0.430724 0.638913 0.142287 Si\n0.955350 0.761533 0.432265 Si\n0.409553 0.142915 0.643441 Si\n0.670445 0.132562 0.441040 Si\n0.220866 0.412691 0.428232 Si\n0.569276 0.361087 0.857713 Si\n0.389082 0.640411 0.644657 Si\n0.304036 0.559257 0.876367 Si\n0.044650 0.238467 0.567735 Si\n0.925066 0.459188 0.758028 Si\n0.610918 0.359589 0.355343 Si\n0.074934 0.540812 0.241972 Si\n0.329555 0.867438 0.558960 Si\n0.779134 0.587309 0.571768 Si\n0.491813 0.774448 0.228094 O\n0.395421 0.002177 0.646210 O\n0.126271 0.864431 0.494613 O\n0.873729 0.135569 0.505387 O\n0.372875 0.649226 0.008102 O\n0.207997 0.176136 0.616159 O\n0.098644 0.447787 0.324090 O\n0.602325 0.564038 0.143083 O\n0.901356 0.552213 0.675910 O\n0.893184 0.694347 0.531627 O\n0.106816 0.305653 0.468373 O\n0.357380 0.627599 0.776443 O\n0.730934 0.469601 0.457465 O\n0.604579 0.997823 0.353790 O\n0.627125 0.350774 0.991898 O\n0.329554 0.769339 0.636642 O\n0.269066 0.530399 0.542535 O\n0.399943 0.363520 0.375552 O\n0.508187 0.225552 0.771906 O\n0.262798 0.568468 0.188268 O\n0.019076 0.666566 0.319886 O\n0.600057 0.636480 0.624448 O\n0.792003 0.823864 0.383841 O\n0.469008 0.833066 0.459503 O\n0.914585 0.476841 0.134367 O\n0.397675 0.435962 0.856917 O\n0.980924 0.333434 0.680114 O\n0.642620 0.372401 0.223557 O\n0.085415 0.523159 0.865633 O\n0.670446 0.230661 0.363358 O\n0.737202 0.431532 0.811732 O\n0.530992 0.166934 0.540497 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.6542026147420281,
"density_atomic": 0.04973932122856958,
"volume": 965.0312632820863,
"volume_molar": 12.107404386011131,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
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"energy": -401.24506955999993,
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"spacegroup": 2
},
{
"id": "mp-1199161",
"created_at": "2022-09-04T14:47:04.805705Z",
"structure_string": "Na7 U5 Si4 O24\n1.0\n6.801876 -0.008709 -0.998267\n-0.194633 6.975681 -0.677513\n-0.000544 -0.011356 12.025722\nNa U Si O\n7 5 4 24\ndirect\n0.500000 0.000000 0.000000 Na\n0.250194 0.510321 0.990589 Na\n0.749806 0.489679 0.009411 Na\n0.235487 0.986762 0.446635 Na\n0.764513 0.013238 0.553365 Na\n0.240793 0.489919 0.442116 Na\n0.759207 0.510081 0.557884 Na\n0.000000 0.000000 0.000000 U\n0.828688 0.213788 0.280200 U\n0.171312 0.786212 0.719800 U\n0.557859 0.709224 0.272592 U\n0.442141 0.290776 0.727408 U\n0.350720 0.195420 0.235982 Si\n0.649280 0.804580 0.764018 Si\n0.011207 0.717263 0.230338 Si\n0.988793 0.282737 0.769662 Si\n0.166110 0.215853 0.306866 O\n0.833890 0.784147 0.693134 O\n0.508709 0.033944 0.279109 O\n0.491291 0.966056 0.720891 O\n0.501143 0.383807 0.259207 O\n0.498857 0.616193 0.740793 O\n0.736620 0.855599 0.899322 O\n0.263380 0.144401 0.100678 O\n0.984927 0.263460 0.905605 O\n0.015073 0.736540 0.094395 O\n0.873516 0.529406 0.246461 O\n0.126484 0.470594 0.753539 O\n0.232125 0.712170 0.298885 O\n0.767875 0.287830 0.701115 O\n0.883325 0.892957 0.283841 O\n0.116675 0.107043 0.716159 O\n0.807221 0.152038 0.105288 O\n0.192779 0.847962 0.894712 O\n0.858056 0.257104 0.441584 O\n0.141944 0.742896 0.558416 O\n0.510937 0.692664 0.111072 O\n0.489063 0.307336 0.888928 O\n0.609301 0.726002 0.433486 O\n0.390699 0.273998 0.566514 O\n",
"nsites": 40,
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"elements": [
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"volume": 570.5143416505789,
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