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{
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"results": [
{
"id": "mp-850404",
"created_at": "2022-09-04T14:45:23.722927Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n4.474942 2.576305 0.000000\n-4.474942 2.576305 0.000000\n0.000000 1.703307 9.721364\nLi Fe O F\n8 4 8 4\ndirect\n0.833803 0.652654 0.246512 Li\n0.989508 0.483346 0.749472 Li\n0.908671 0.091329 0.000000 Li\n0.347346 0.166197 0.753488 Li\n0.516654 0.010492 0.250528 Li\n0.662841 0.856583 0.757026 Li\n0.257156 0.742844 0.000000 Li\n0.143417 0.337159 0.242974 Li\n0.748024 0.251976 0.500000 Fe\n0.611266 0.388734 0.000000 Fe\n0.415204 0.584796 0.500000 Fe\n0.081254 0.918746 0.500000 Fe\n0.711001 0.547798 0.614948 O\n0.866687 0.378970 0.119690 O\n0.786185 0.956458 0.383610 O\n0.452202 0.288999 0.385052 O\n0.621030 0.133313 0.880310 O\n0.375362 0.878438 0.616550 O\n0.121562 0.624638 0.383450 O\n0.043542 0.213815 0.616390 O\n0.948891 0.788985 0.878297 F\n0.540286 0.692910 0.118720 F\n0.211015 0.051109 0.121703 F\n0.307090 0.459714 0.881280 F\n",
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{
"id": "mp-849301",
"created_at": "2022-09-04T14:45:23.746790Z",
"structure_string": "Li3 Mn6 B6 O18\n1.0\n5.309482 0.000000 0.000000\n-0.040127 5.804588 0.000000\n-2.649421 -0.582287 12.141205\nLi Mn B O\n3 6 6 18\ndirect\n0.427308 0.139780 0.174440 Li\n0.905466 0.186674 0.485202 Li\n0.577547 0.849893 0.819752 Li\n0.051360 0.035207 0.716607 Mn\n0.276372 0.317053 0.945368 Mn\n0.378761 0.367155 0.380371 Mn\n0.614831 0.642127 0.609873 Mn\n0.731961 0.683278 0.056723 Mn\n0.967575 0.951242 0.286638 Mn\n0.474753 0.145133 0.605376 B\n0.859096 0.185823 0.066501 B\n0.813944 0.461508 0.276249 B\n0.184596 0.537088 0.726940 B\n0.145887 0.810455 0.936433 B\n0.522523 0.863918 0.390645 B\n0.360404 0.025627 0.327693 O\n0.743956 0.012479 0.119848 O\n0.211415 0.133576 0.593643 O\n0.115522 0.193322 0.071884 O\n0.581975 0.289019 0.537328 O\n0.981322 0.325600 0.347983 O\n0.687046 0.350466 0.016299 O\n0.080168 0.354699 0.775694 O\n0.551202 0.431505 0.260688 O\n0.441441 0.564261 0.736196 O\n0.911307 0.617598 0.213568 O\n0.324874 0.667886 0.996021 O\n0.009055 0.700097 0.676708 O\n0.406708 0.688881 0.438612 O\n0.884844 0.793418 0.932192 O\n0.781109 0.888442 0.408881 O\n0.243579 0.969315 0.871582 O\n0.639840 0.007745 0.676303 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1211049005884814,
"density_atomic": 0.08819187892166647,
"volume": 374.1841131348518,
"volume_molar": 6.828452725617705,
"formula_full": "Li3 Mn6 B6 O18",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -269.87473711,
"energy_per_atom": -8.178022336666666,
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"updated_at": "2021-11-28T01:37:08.757000Z",
"spacegroup": 1
},
{
"id": "mp-752717",
"created_at": "2022-09-04T14:45:23.748628Z",
"structure_string": "La8 Si4 O20\n1.0\n3.572325 7.509531 0.000000\n-3.572325 7.509531 0.000000\n0.000000 5.876474 9.469962\nLa Si O\n8 4 20\ndirect\n0.763536 0.529239 0.664811 La\n0.214487 0.710770 0.965454 La\n0.289230 0.785513 0.534546 La\n0.529239 0.763536 0.164811 La\n0.470761 0.236464 0.835189 La\n0.710770 0.214487 0.465454 La\n0.785513 0.289230 0.034546 La\n0.236464 0.470761 0.335189 La\n0.732900 0.907832 0.306946 Si\n0.092168 0.267100 0.193054 Si\n0.907832 0.732900 0.806946 Si\n0.267100 0.092168 0.693054 Si\n0.903265 0.905330 0.148444 O\n0.133381 0.259885 0.570431 O\n0.396289 0.842571 0.683165 O\n0.151372 0.434549 0.171955 O\n0.565451 0.848628 0.328045 O\n0.574287 0.395258 0.893675 O\n0.604742 0.425713 0.606325 O\n0.094670 0.096735 0.351556 O\n0.259885 0.133381 0.070431 O\n0.157429 0.603711 0.816835 O\n0.842571 0.396289 0.183165 O\n0.740115 0.866619 0.929569 O\n0.905330 0.903265 0.648444 O\n0.395258 0.574287 0.393675 O\n0.425713 0.604742 0.106325 O\n0.434549 0.151372 0.671955 O\n0.848628 0.565451 0.828045 O\n0.603711 0.157429 0.316835 O\n0.866619 0.740115 0.429569 O\n0.096735 0.094670 0.851556 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"Si",
"O"
],
"chemical_system": "La-O-Si",
"density": 5.044689902982926,
"density_atomic": 0.06298077043613395,
"volume": 508.0915933292655,
"volume_molar": 9.561872168754732,
"formula_full": "La8 Si4 O20",
"formula_reduced": "La2SiO5",
"formula_anonymous": "AB2C5",
"energy": -280.79867344,
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"updated_at": "2021-11-28T01:37:05.104000Z",
"spacegroup": 15
},
{
"id": "mp-754709",
"created_at": "2022-09-04T14:45:23.768288Z",
"structure_string": "Li1 Ti1 V3 O8\n1.0\n-0.036755 3.040608 -4.982197\n-1.671176 2.539515 4.968746\n3.681462 4.119181 2.547226\nLi Ti V O\n1 1 3 8\ndirect\n0.499989 0.499994 0.500002 Li\n0.000007 0.999992 0.000016 Ti\n0.999995 0.500002 0.999999 V\n0.500024 0.500023 0.999992 V\n0.500013 0.000010 0.999995 V\n0.763869 0.533231 0.204580 O\n0.272922 0.534335 0.205204 O\n0.764041 0.026799 0.204090 O\n0.273955 0.039372 0.196510 O\n0.726042 0.960623 0.803490 O\n0.235947 0.973191 0.795916 O\n0.727077 0.465663 0.794787 O\n0.236120 0.466764 0.795419 O\n",
"nsites": 13,
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"elements": [
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"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.7166369531763515,
"density_atomic": 0.08669351236996942,
"volume": 149.9535506708019,
"volume_molar": 6.946472227702781,
"formula_full": "Li1 Ti1 V3 O8",
"formula_reduced": "LiTiV3O8",
"formula_anonymous": "ABC3D8",
"energy": -110.41791923000002,
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"updated_at": "2021-11-28T01:37:07.160000Z",
"spacegroup": 12
},
{
"id": "mp-746688",
"created_at": "2022-09-04T14:45:23.775840Z",
"structure_string": "K16 Mn4 H24 S16 O72\n1.0\n7.606527 0.000000 0.000000\n0.000000 10.927538 0.000000\n0.000000 0.000000 21.190262\nK Mn H S O\n16 4 24 16 72\ndirect\n0.597220 0.361295 0.166392 K\n0.902780 0.361295 0.333608 K\n0.097220 0.138705 0.833608 K\n0.402780 0.138705 0.666392 K\n0.402780 0.638705 0.833608 K\n0.097220 0.638705 0.666392 K\n0.902780 0.861295 0.166392 K\n0.597220 0.861295 0.333608 K\n0.225111 0.661316 0.444136 K\n0.274889 0.661316 0.055864 K\n0.725111 0.838684 0.555864 K\n0.774889 0.838684 0.944136 K\n0.774889 0.338684 0.555864 K\n0.725111 0.338684 0.944136 K\n0.274889 0.161316 0.444136 K\n0.225111 0.161316 0.055864 K\n0.250000 0.656783 0.250000 Mn\n0.750000 0.843217 0.750000 Mn\n0.750000 0.343217 0.750000 Mn\n0.250000 0.156783 0.250000 Mn\n0.598624 0.947592 0.072018 H\n0.901376 0.947592 0.427982 H\n0.098624 0.552408 0.927982 H\n0.401376 0.552408 0.572018 H\n0.401376 0.052408 0.927982 H\n0.098624 0.052408 0.572018 H\n0.901376 0.447592 0.072018 H\n0.598624 0.447592 0.427982 H\n0.590860 0.149495 0.287063 H\n0.909140 0.149495 0.212937 H\n0.090860 0.350505 0.712937 H\n0.409140 0.350505 0.787063 H\n0.409140 0.850505 0.712937 H\n0.090860 0.850505 0.787063 H\n0.909140 0.649495 0.287063 H\n0.590860 0.649495 0.212937 H\n0.562205 0.076522 0.222528 H\n0.937795 0.076522 0.277472 H\n0.062205 0.423478 0.777472 H\n0.437795 0.423478 0.722528 H\n0.437795 0.923478 0.777472 H\n0.062205 0.923478 0.722528 H\n0.937795 0.576522 0.222528 H\n0.562205 0.576522 0.277472 H\n0.762118 0.113210 0.072099 S\n0.737882 0.113210 0.427901 S\n0.262118 0.386790 0.927901 S\n0.237882 0.386790 0.572099 S\n0.237882 0.886790 0.927901 S\n0.262118 0.886790 0.572099 S\n0.737882 0.613210 0.072099 S\n0.762118 0.613210 0.427901 S\n0.369246 0.907666 0.161678 S\n0.130754 0.907666 0.338322 S\n0.869246 0.592334 0.838322 S\n0.630754 0.592334 0.661678 S\n0.630754 0.092334 0.838322 S\n0.869246 0.092334 0.661678 S\n0.130754 0.407666 0.161678 S\n0.369246 0.407666 0.338322 S\n0.592925 0.176642 0.076181 O\n0.907075 0.176642 0.423819 O\n0.092925 0.323358 0.923819 O\n0.407075 0.323358 0.576181 O\n0.407075 0.823358 0.923819 O\n0.092925 0.823358 0.576181 O\n0.907075 0.676642 0.076181 O\n0.592925 0.676642 0.423819 O\n0.875706 0.154769 0.020828 O\n0.624294 0.154769 0.479172 O\n0.375706 0.345231 0.979172 O\n0.124294 0.345231 0.520828 O\n0.124294 0.845231 0.979172 O\n0.375706 0.845231 0.520828 O\n0.624294 0.654769 0.020828 O\n0.875706 0.654769 0.479172 O\n0.855704 0.109545 0.133305 O\n0.644296 0.109545 0.366695 O\n0.355704 0.390455 0.866695 O\n0.144296 0.390455 0.633305 O\n0.144296 0.890455 0.866695 O\n0.355704 0.890455 0.633305 O\n0.644296 0.609545 0.133305 O\n0.855704 0.609545 0.366695 O\n0.720991 0.972491 0.055419 O\n0.779009 0.972491 0.444581 O\n0.220991 0.527509 0.944581 O\n0.279009 0.527509 0.555419 O\n0.279009 0.027509 0.944581 O\n0.220991 0.027509 0.555419 O\n0.779009 0.472491 0.055419 O\n0.720991 0.472491 0.444581 O\n0.268065 0.792768 0.175664 O\n0.231935 0.792768 0.324336 O\n0.768065 0.707232 0.824336 O\n0.731935 0.707232 0.675664 O\n0.731935 0.207232 0.824336 O\n0.768065 0.207232 0.675664 O\n0.231935 0.292768 0.175664 O\n0.268065 0.292768 0.324336 O\n0.251679 0.014410 0.175813 O\n0.248321 0.014410 0.324187 O\n0.751679 0.485590 0.824187 O\n0.748321 0.485590 0.675813 O\n0.748321 0.985590 0.824187 O\n0.751679 0.985590 0.675813 O\n0.248321 0.514410 0.175813 O\n0.251679 0.514410 0.324187 O\n0.411784 0.906951 0.093039 O\n0.088216 0.906951 0.406961 O\n0.911784 0.593049 0.906961 O\n0.588216 0.593049 0.593039 O\n0.588216 0.093049 0.906961 O\n0.911784 0.093049 0.593039 O\n0.088216 0.406951 0.093039 O\n0.411784 0.406951 0.406961 O\n0.532900 0.915288 0.200068 O\n0.967100 0.915288 0.299932 O\n0.032900 0.584712 0.799932 O\n0.467100 0.584712 0.700068 O\n0.467100 0.084712 0.799932 O\n0.032900 0.084712 0.700068 O\n0.967100 0.415288 0.200068 O\n0.532900 0.415288 0.299932 O\n0.541353 0.156075 0.243906 O\n0.958647 0.156075 0.256094 O\n0.041353 0.343925 0.756094 O\n0.458647 0.343925 0.743906 O\n0.458647 0.843925 0.756094 O\n0.041353 0.843925 0.743906 O\n0.958647 0.656075 0.243906 O\n0.541353 0.656075 0.256094 O\n",
"nsites": 132,
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"density_atomic": 0.07494261934502214,
"volume": 1761.3475636913101,
"volume_molar": 8.035668905933436,
"formula_full": "K16 Mn4 H24 S16 O72",
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{
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"structure_string": "H16 N16\n1.0\n3.828212 0.000000 0.000000\n0.000000 8.657928 0.000000\n0.000000 0.000000 9.003347\nH N\n16 16\ndirect\n0.391754 0.206202 0.664924 H\n0.391754 0.293798 0.835076 H\n0.608246 0.706202 0.835076 H\n0.608246 0.793798 0.664924 H\n0.608246 0.793798 0.335076 H\n0.608246 0.706202 0.164924 H\n0.391754 0.293798 0.164924 H\n0.391754 0.206202 0.335076 H\n0.706583 0.338387 0.708478 H\n0.706583 0.161613 0.791522 H\n0.293417 0.838387 0.791522 H\n0.293417 0.661613 0.708478 H\n0.293417 0.661613 0.291522 H\n0.293417 0.838387 0.208478 H\n0.706583 0.161613 0.208478 H\n0.706583 0.338387 0.291522 H\n0.548579 0.250000 0.750000 N\n0.451421 0.750000 0.750000 N\n0.451421 0.750000 0.250000 N\n0.548579 0.250000 0.250000 N\n0.875194 0.874560 0.500000 N\n0.875194 0.625440 0.000000 N\n0.124806 0.374560 0.000000 N\n0.124806 0.125440 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.631823 N\n0.000000 0.000000 0.868177 N\n0.000000 0.500000 0.368177 N\n0.000000 0.000000 0.131823 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:45:23.688957Z",
"structure_string": "Sr2 La2 Cu1 Ru1 O8\n1.0\n3.885447 0.000000 0.000000\n0.000000 3.885447 0.000000\n0.000000 0.000000 12.710327\nSr La Cu Ru O\n2 2 1 1 8\ndirect\n0.000000 0.000000 0.641982 Sr\n0.000000 0.000000 0.358018 Sr\n0.500000 0.500000 0.141212 La\n0.500000 0.500000 0.858788 La\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.330087 O\n0.000000 0.000000 0.827682 O\n0.000000 0.000000 0.172318 O\n0.500000 0.500000 0.669913 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Ho4 H4 O8\n1.0\n3.527179 0.000000 0.000000\n0.000000 4.963192 0.000000\n0.000000 0.000000 11.085691\nHo H O\n4 4 8\ndirect\n0.250000 0.068103 0.854871 Ho\n0.250000 0.431897 0.354871 Ho\n0.750000 0.568103 0.645129 Ho\n0.750000 0.931897 0.145129 Ho\n0.250000 0.110070 0.587627 H\n0.250000 0.389930 0.087627 H\n0.750000 0.610070 0.912373 H\n0.750000 0.889930 0.412373 H\n0.250000 0.199244 0.059378 O\n0.750000 0.188458 0.306632 O\n0.750000 0.311542 0.806632 O\n0.250000 0.300756 0.559378 O\n0.750000 0.699244 0.440622 O\n0.250000 0.688458 0.193368 O\n0.250000 0.811542 0.693368 O\n0.750000 0.800756 0.940622 O\n",
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{
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{
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"structure_string": "In2 Ni21 P6\n1.0\n0.000000 5.546231 5.546231\n5.546231 0.000000 5.546231\n5.546231 5.546231 0.000000\nIn Ni P\n2 21 6\ndirect\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n0.384336 0.846991 0.384336 Ni\n0.384336 0.384336 0.846991 Ni\n0.347910 0.000000 0.652090 Ni\n0.000000 0.347910 0.652090 Ni\n0.153009 0.615664 0.615664 Ni\n0.652090 0.000000 0.000000 Ni\n0.846991 0.384336 0.384336 Ni\n0.652090 0.347910 0.000000 Ni\n0.000000 0.347910 0.000000 Ni\n0.347910 0.652090 0.000000 Ni\n0.000000 0.000000 0.347910 Ni\n0.615664 0.153009 0.615664 Ni\n0.652090 0.000000 0.347910 Ni\n0.000000 0.652090 0.000000 Ni\n0.615664 0.615664 0.153009 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.652090 0.347910 Ni\n0.347910 0.000000 0.000000 Ni\n0.000000 0.000000 0.652090 Ni\n0.384336 0.384336 0.384336 Ni\n0.615664 0.615664 0.615664 Ni\n0.262439 0.262439 0.737561 P\n0.262439 0.737561 0.262439 P\n0.737561 0.262439 0.262439 P\n0.262439 0.737561 0.737561 P\n0.737561 0.262439 0.737561 P\n0.737561 0.737561 0.262439 P\n",
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}