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{
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"results": [
{
"id": "mp-1047796",
"created_at": "2022-09-04T14:41:54.928035Z",
"structure_string": "La2 Mg2 Cr2 Co2 O12\n1.0\n5.375557 0.000000 0.000000\n0.000000 5.310504 0.000000\n0.000000 5.253442 7.785739\nLa Mg Cr Co O\n2 2 2 2 12\ndirect\n0.283032 0.751872 0.247056 La\n0.716968 0.751872 0.747056 La\n0.804776 0.235789 0.244668 Mg\n0.195224 0.235789 0.744668 Mg\n0.243907 0.990425 0.498327 Cr\n0.756093 0.990425 0.998327 Cr\n0.254762 0.488756 0.001145 Co\n0.745238 0.488756 0.501145 Co\n0.805779 0.319079 0.754814 O\n0.009507 0.166678 0.057377 O\n0.024710 0.770817 0.454279 O\n0.548818 0.260526 0.055511 O\n0.549709 0.888987 0.440851 O\n0.272060 0.627068 0.745975 O\n0.194221 0.319079 0.254814 O\n0.990493 0.166678 0.557377 O\n0.975290 0.770817 0.954279 O\n0.451182 0.260526 0.555511 O\n0.450291 0.888987 0.940851 O\n0.727940 0.627068 0.245975 O\n",
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"formula_full": "La2 Mg2 Cr2 Co2 O12",
"formula_reduced": "LaMgCrCoO6",
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"energy": -154.47246342,
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"updated_at": "2021-11-28T01:35:32.721000Z",
"spacegroup": 7
},
{
"id": "mp-29541",
"created_at": "2022-09-04T14:41:56.223168Z",
"structure_string": "Ga2 Te2 I14\n1.0\n7.435822 0.000000 0.000000\n0.000000 7.701895 0.000000\n0.000000 4.332897 16.417131\nGa Te I\n2 2 14\ndirect\n0.496017 0.712551 0.807228 Ga\n0.503983 0.712551 0.307228 Ga\n0.097755 0.996836 0.654487 Te\n0.902245 0.996836 0.154487 Te\n0.840456 0.687523 0.815425 I\n0.159544 0.687523 0.315425 I\n0.352951 0.486563 0.931650 I\n0.647049 0.486563 0.431650 I\n0.373991 0.644589 0.673832 I\n0.626009 0.644589 0.173832 I\n0.374803 0.030732 0.807103 I\n0.625197 0.030732 0.307103 I\n0.333717 0.215933 0.543969 I\n0.666283 0.215933 0.043969 I\n0.886268 0.272989 0.681005 I\n0.113732 0.272989 0.181005 I\n0.889045 0.885983 0.541251 I\n0.110955 0.885983 0.041251 I\n",
"nsites": 18,
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"elements": [
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"I"
],
"chemical_system": "Ga-I-Te",
"density": 3.8348360707812166,
"density_atomic": 0.019144704301749246,
"volume": 940.2077836404789,
"volume_molar": 31.455908981836604,
"formula_full": "Ga2 Te2 I14",
"formula_reduced": "GaTeI7",
"formula_anonymous": "ABC7",
"energy": -44.50951278,
"energy_per_atom": -2.47275071,
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"band_gap": 1.8676,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.351000Z",
"spacegroup": 7
},
{
"id": "mp-1225967",
"created_at": "2022-09-04T14:41:55.783797Z",
"structure_string": "Cs4 P4 Se24\n1.0\n13.013627 0.000000 0.000000\n0.000000 7.161169 0.000000\n0.000000 6.802321 11.539501\nCs P Se\n4 4 24\ndirect\n0.973652 0.000033 0.749975 Cs\n0.026348 0.000033 0.249975 Cs\n0.504424 0.526254 0.999390 Cs\n0.495576 0.526254 0.499390 Cs\n0.152595 0.499854 0.750031 P\n0.847405 0.499854 0.250031 P\n0.661157 0.499668 0.750303 P\n0.338843 0.499668 0.250303 P\n0.763699 0.501302 0.890542 Se\n0.237397 0.498707 0.109100 Se\n0.762603 0.498707 0.609100 Se\n0.236301 0.501302 0.390542 Se\n0.676941 0.066469 0.424945 Se\n0.323155 0.935670 0.575547 Se\n0.676845 0.935670 0.075547 Se\n0.323059 0.066469 0.924945 Se\n0.253161 0.744319 0.767577 Se\n0.746894 0.255366 0.232422 Se\n0.253106 0.255366 0.732422 Se\n0.746839 0.744319 0.267577 Se\n0.576736 0.802499 0.681702 Se\n0.424017 0.198648 0.317491 Se\n0.575983 0.198648 0.817491 Se\n0.423264 0.802499 0.181702 Se\n0.829889 0.139586 0.974754 Se\n0.170304 0.859846 0.025159 Se\n0.829696 0.859846 0.525159 Se\n0.170111 0.139586 0.474754 Se\n0.065774 0.356343 0.911099 Se\n0.934117 0.643836 0.088862 Se\n0.065883 0.643836 0.588862 Se\n0.934226 0.356343 0.411099 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"P",
"Se"
],
"chemical_system": "Cs-P-Se",
"density": 3.938354448322336,
"density_atomic": 0.029756419419317594,
"volume": 1075.3982039662303,
"volume_molar": 20.23812299167447,
"formula_full": "Cs4 P4 Se24",
"formula_reduced": "CsPSe6",
"formula_anonymous": "ABC6",
"energy": -131.75355568999998,
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"band_gap": 1.6167,
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"updated_at": "2021-11-28T01:35:26.526000Z",
"spacegroup": 7
},
{
"id": "mp-1226923",
"created_at": "2022-09-04T14:41:55.825696Z",
"structure_string": "Cs2 Na2 B20 H8 O36\n1.0\n9.102448 0.000000 0.000000\n0.000000 7.770582 0.000000\n0.000000 5.206978 10.863290\nCs Na B H O\n2 2 20 8 36\ndirect\n0.325884 0.506185 0.749824 Cs\n0.674116 0.506185 0.249824 Cs\n0.915540 0.055190 0.253793 Na\n0.084460 0.055190 0.753793 Na\n0.044334 0.692935 0.030794 B\n0.042805 0.307407 0.467971 B\n0.957195 0.307407 0.967971 B\n0.955666 0.692935 0.530794 B\n0.234913 0.455844 0.081041 B\n0.234267 0.544370 0.418143 B\n0.765733 0.544370 0.918143 B\n0.765087 0.455844 0.581041 B\n0.584798 0.000424 0.249875 B\n0.415202 0.000424 0.749875 B\n0.649491 0.085159 0.033607 B\n0.648630 0.915271 0.467098 B\n0.351370 0.915271 0.967098 B\n0.350509 0.085159 0.533607 B\n0.108212 0.499706 0.249254 B\n0.891788 0.499706 0.749254 B\n0.453189 0.252545 0.078731 B\n0.453078 0.747214 0.421164 B\n0.546922 0.747214 0.921164 B\n0.546811 0.252545 0.578731 B\n0.715780 0.146780 0.862319 H\n0.717565 0.852850 0.638151 H\n0.282435 0.852850 0.138151 H\n0.284220 0.146780 0.362319 H\n0.888285 0.898321 0.959163 H\n0.888743 0.097956 0.544060 H\n0.111257 0.097956 0.044060 H\n0.111715 0.898321 0.459163 H\n0.156257 0.607530 0.992607 O\n0.154132 0.393470 0.506573 O\n0.845868 0.393470 0.006573 O\n0.843743 0.607530 0.492607 O\n0.969906 0.836748 0.935670 O\n0.967737 0.166984 0.564132 O\n0.032263 0.166984 0.064132 O\n0.030094 0.836748 0.435670 O\n0.012993 0.635406 0.151963 O\n0.012973 0.360712 0.346895 O\n0.987027 0.360712 0.846895 O\n0.987007 0.635406 0.651963 O\n0.488799 0.169934 0.199591 O\n0.489580 0.829995 0.300460 O\n0.510420 0.829995 0.800460 O\n0.511201 0.169934 0.699591 O\n0.206452 0.390229 0.203097 O\n0.206519 0.607709 0.296317 O\n0.793481 0.607709 0.796317 O\n0.793548 0.390229 0.703097 O\n0.342091 0.384404 0.030554 O\n0.341472 0.615634 0.468875 O\n0.658528 0.615634 0.968875 O\n0.657909 0.384404 0.530554 O\n0.736168 0.057300 0.948115 O\n0.736235 0.942852 0.552177 O\n0.263765 0.942852 0.052177 O\n0.263832 0.057300 0.448115 O\n0.532315 0.213100 0.992384 O\n0.532101 0.786545 0.507721 O\n0.467899 0.786545 0.007721 O\n0.467685 0.213100 0.492384 O\n0.682275 0.986964 0.155545 O\n0.680453 0.016328 0.345137 O\n0.319547 0.016328 0.845137 O\n0.317725 0.986964 0.655545 O\n",
"nsites": 68,
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"elements": [
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"Na",
"B",
"H",
"O"
],
"chemical_system": "B-Cs-H-Na-O",
"density": 2.4032624828860865,
"density_atomic": 0.0884984745864754,
"volume": 768.3748258683767,
"volume_molar": 6.804796114440961,
"formula_full": "Cs2 Na2 B20 H8 O36",
"formula_reduced": "CsNaB10(H2O9)2",
"formula_anonymous": "ABC4D10E18",
"energy": -517.30469313,
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"energy_uncorrected": -492.57269313,
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"total_magnetization": 9.97e-05,
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"updated_at": "2021-11-28T01:35:38.850000Z",
"spacegroup": 7
},
{
"id": "mp-626225",
"created_at": "2022-09-04T14:41:55.843500Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.135821 0.000000 0.000000\n0.000000 6.142044 0.000000\n0.000000 0.234671 11.344417\nCa H O\n2 32 20\ndirect\n0.993123 0.007211 0.499874 Ca\n0.006877 0.007211 0.999874 Ca\n0.722588 0.627220 0.608421 H\n0.967210 0.562674 0.615129 H\n0.080990 0.294797 0.707624 H\n0.264421 0.378043 0.610798 H\n0.305322 0.921077 0.706156 H\n0.380241 0.731607 0.609721 H\n0.558233 0.031139 0.613113 H\n0.628540 0.273832 0.610305 H\n0.277412 0.627220 0.108421 H\n0.032790 0.562674 0.115129 H\n0.735579 0.378043 0.110798 H\n0.919010 0.294797 0.207624 H\n0.694678 0.921077 0.206156 H\n0.619759 0.731607 0.109721 H\n0.371460 0.273832 0.110305 H\n0.441767 0.031139 0.113113 H\n0.273686 0.371123 0.390166 H\n0.031258 0.440713 0.387359 H\n0.730196 0.620939 0.390251 H\n0.923468 0.695063 0.293237 H\n0.626106 0.275775 0.392255 H\n0.558326 0.032944 0.383211 H\n0.293864 0.921621 0.293324 H\n0.377817 0.733604 0.389427 H\n0.968742 0.440713 0.887359 H\n0.726314 0.371123 0.890166 H\n0.269804 0.620939 0.890251 H\n0.076532 0.695063 0.793237 H\n0.441674 0.032944 0.883211 H\n0.373894 0.275775 0.892255 H\n0.622183 0.733604 0.889427 H\n0.706136 0.921621 0.793324 H\n0.493314 0.511450 0.566475 O\n0.506686 0.511450 0.066475 O\n0.502140 0.512466 0.433623 O\n0.497860 0.512466 0.933623 O\n0.871023 0.690988 0.627652 O\n0.110464 0.320487 0.623143 O\n0.313377 0.883909 0.622540 O\n0.688138 0.123757 0.626395 O\n0.128977 0.690988 0.127652 O\n0.889536 0.320487 0.123143 O\n0.686623 0.883909 0.122540 O\n0.311862 0.123757 0.126395 O\n0.124145 0.311244 0.374291 O\n0.883407 0.686139 0.377105 O\n0.687965 0.129559 0.370842 O\n0.319878 0.889375 0.377564 O\n0.875855 0.311244 0.874291 O\n0.116593 0.686139 0.877105 O\n0.312035 0.129559 0.870842 O\n0.680122 0.889375 0.877564 O\n",
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"density_atomic": 0.12630657916762206,
"volume": 427.53117340258535,
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"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.57083383,
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"updated_at": "2021-11-28T01:35:27.696000Z",
"spacegroup": 7
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{
"id": "mp-765627",
"created_at": "2022-09-04T14:41:56.540753Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.309917 0.000000 0.000000\n0.000000 8.160698 0.000000\n0.000000 2.189244 8.226664\nLi Fe P O\n4 4 4 16\ndirect\n0.340156 0.129913 0.212466 Li\n0.824814 0.634238 0.383906 Li\n0.659844 0.129913 0.712466 Li\n0.175186 0.634238 0.883906 Li\n0.845636 0.034007 0.074787 Fe\n0.324662 0.512750 0.261719 Fe\n0.154364 0.034007 0.574787 Fe\n0.675338 0.512750 0.761719 Fe\n0.675604 0.748824 0.007979 P\n0.825263 0.261548 0.333506 P\n0.324396 0.748824 0.507979 P\n0.174737 0.261548 0.833506 P\n0.188170 0.128366 0.001857 O\n0.401281 0.681974 0.048211 O\n0.701813 0.185780 0.201678 O\n0.111386 0.297534 0.294465 O\n0.805702 0.772384 0.165046 O\n0.681284 0.423119 0.341898 O\n0.811830 0.128366 0.501857 O\n0.180819 0.620607 0.434215 O\n0.315634 0.930156 0.392066 O\n0.598719 0.681974 0.548211 O\n0.298187 0.185780 0.701678 O\n0.888614 0.297534 0.794465 O\n0.194298 0.772384 0.665046 O\n0.318716 0.423119 0.841898 O\n0.819181 0.620607 0.934215 O\n0.684366 0.930156 0.892066 O\n",
"nsites": 28,
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],
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"volume": 356.48297936571885,
"volume_molar": 7.667109572444765,
"formula_full": "Li4 Fe4 P4 O16",
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{
"id": "mp-626263",
"created_at": "2022-09-04T14:41:56.586199Z",
"structure_string": "Ba2 H32 O20\n1.0\n6.543105 0.000000 0.000000\n0.000000 6.550553 0.000000\n0.000000 0.005069 11.385506\nBa H O\n2 32 20\ndirect\n0.996226 0.004202 0.251633 Ba\n0.003774 0.004202 0.751633 Ba\n0.959792 0.544940 0.370706 H\n0.722402 0.598195 0.353019 H\n0.280127 0.402071 0.352865 H\n0.146747 0.334297 0.464081 H\n0.403948 0.721045 0.352982 H\n0.333411 0.853009 0.463871 H\n0.543242 0.039586 0.369559 H\n0.598318 0.277684 0.352993 H\n0.277598 0.598195 0.853019 H\n0.040208 0.544940 0.870706 H\n0.719873 0.402071 0.852865 H\n0.853253 0.334297 0.964081 H\n0.596052 0.721045 0.852982 H\n0.666589 0.853009 0.963871 H\n0.401682 0.277684 0.852993 H\n0.456758 0.039586 0.869559 H\n0.042673 0.456906 0.630547 H\n0.278731 0.401173 0.647673 H\n0.735708 0.602992 0.659666 H\n0.848226 0.663967 0.541346 H\n0.597943 0.279833 0.648234 H\n0.665859 0.147349 0.536100 H\n0.456856 0.960161 0.630439 H\n0.402684 0.722599 0.647636 H\n0.957327 0.456906 0.130547 H\n0.721269 0.401173 0.147673 H\n0.264292 0.602992 0.159666 H\n0.151774 0.663967 0.041346 H\n0.402057 0.279833 0.148234 H\n0.334141 0.147349 0.036100 H\n0.543144 0.960161 0.130439 H\n0.597316 0.722599 0.147636 H\n0.501045 0.498641 0.317621 O\n0.498955 0.498641 0.817621 O\n0.504073 0.501425 0.686151 O\n0.495927 0.501425 0.186151 O\n0.858198 0.656933 0.381639 O\n0.140143 0.345569 0.376671 O\n0.345183 0.859822 0.376421 O\n0.656894 0.140106 0.379362 O\n0.141802 0.656933 0.881639 O\n0.859857 0.345569 0.876671 O\n0.654817 0.859822 0.876421 O\n0.343106 0.140106 0.879362 O\n0.142259 0.342624 0.620480 O\n0.869893 0.657573 0.628474 O\n0.655037 0.140750 0.623546 O\n0.343625 0.859277 0.620618 O\n0.857741 0.342624 0.120480 O\n0.130107 0.657573 0.128474 O\n0.344963 0.140750 0.123546 O\n0.656375 0.859277 0.120618 O\n",
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"volume": 487.99367269501505,
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"formula_full": "Ba2 H32 O20",
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"spacegroup": 7
},
{
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{
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}