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{
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"results": [
{
"id": "mp-720857",
"created_at": "2022-09-04T14:47:18.557508Z",
"structure_string": "Sb4 H12 S4 O24\n1.0\n13.524256 0.000000 0.000000\n0.000000 6.108868 0.000000\n0.000000 3.192115 6.028544\nSb H S O\n4 12 4 24\ndirect\n0.386425 0.948292 0.402004 Sb\n0.886425 0.051708 0.097996 Sb\n0.613575 0.051708 0.597996 Sb\n0.113575 0.948292 0.902004 Sb\n0.572042 0.772254 0.371952 H\n0.072042 0.227746 0.128048 H\n0.427958 0.227746 0.628049 H\n0.927958 0.772254 0.871951 H\n0.472053 0.679362 0.188335 H\n0.972053 0.320638 0.311665 H\n0.527947 0.320638 0.811665 H\n0.027947 0.679362 0.688335 H\n0.364581 0.740517 0.077620 H\n0.864581 0.259483 0.422380 H\n0.635419 0.259483 0.922380 H\n0.135419 0.740517 0.577620 H\n0.840899 0.599549 0.575733 S\n0.340899 0.400451 0.924267 S\n0.159101 0.400451 0.424267 S\n0.659101 0.599549 0.075733 S\n0.914212 0.707068 0.375985 O\n0.414212 0.292932 0.124015 O\n0.085788 0.292932 0.624015 O\n0.585788 0.707068 0.875985 O\n0.760421 0.777726 0.525820 O\n0.260421 0.222274 0.974180 O\n0.239579 0.222274 0.474180 O\n0.739579 0.777726 0.025820 O\n0.900356 0.564827 0.774167 O\n0.400356 0.435173 0.725833 O\n0.099644 0.435173 0.225833 O\n0.599644 0.564827 0.274167 O\n0.809041 0.356013 0.603096 O\n0.309041 0.643987 0.896904 O\n0.190959 0.643987 0.396904 O\n0.690959 0.356013 0.103096 O\n0.538014 0.876228 0.428617 O\n0.038014 0.123772 0.071383 O\n0.461986 0.123772 0.571383 O\n0.961986 0.876228 0.928617 O\n0.412325 0.781312 0.166590 O\n0.912325 0.218688 0.333410 O\n0.587675 0.218688 0.833410 O\n0.087675 0.781312 0.666590 O\n",
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"elements": [
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"H",
"S",
"O"
],
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"density_atomic": 0.088341774288875,
"volume": 498.06561339962786,
"volume_molar": 6.816866435473412,
"formula_full": "Sb4 H12 S4 O24",
"formula_reduced": "SbH3SO6",
"formula_anonymous": "ABC3D6",
"energy": -262.4695425,
"energy_per_atom": -5.965216874999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:00.884000Z",
"spacegroup": 14
},
{
"id": "mp-1297731",
"created_at": "2022-09-04T14:41:50.999932Z",
"structure_string": "Co6 B2 P2 O14\n1.0\n0.008782 0.011716 -4.939439\n-4.303195 -6.388342 2.464647\n-4.316704 6.385921 2.433479\nCo B P O\n6 2 2 14\ndirect\n0.205406 0.845480 0.355183 Co\n0.566024 0.781650 0.066628 Co\n0.564323 0.068623 0.780635 Co\n0.199295 0.339243 0.852228 Co\n0.515217 0.300913 0.520775 Co\n0.509945 0.518991 0.298714 Co\n0.868404 0.050573 0.482110 B\n0.872807 0.487692 0.048110 B\n0.227903 0.059433 0.061302 P\n0.207569 0.598669 0.601962 P\n0.440120 0.241118 0.237546 O\n0.427797 0.979193 0.978247 O\n0.254815 0.456984 0.455151 O\n0.855132 0.547628 0.548769 O\n0.019577 0.107409 0.910382 O\n0.024532 0.911590 0.113577 O\n0.361219 0.796531 0.597704 O\n0.361318 0.592553 0.796250 O\n0.814352 0.181060 0.602677 O\n0.814715 0.604828 0.178770 O\n0.621618 0.895951 0.337145 O\n0.627948 0.341743 0.892176 O\n0.179314 0.522318 0.072157 O\n0.174749 0.074724 0.516701 O\n",
"nsites": 24,
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"elements": [
"Co",
"B",
"P",
"O"
],
"chemical_system": "B-Co-O-P",
"density": 4.041217164298895,
"density_atomic": 0.08834206954435021,
"volume": 271.6712447850378,
"volume_molar": 6.816843652249641,
"formula_full": "Co6 B2 P2 O14",
"formula_reduced": "Co3BPO7",
"formula_anonymous": "ABC3D7",
"energy": -182.80695461,
"energy_per_atom": -7.616956442083333,
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"updated_at": "2021-11-28T01:35:29.985000Z",
"spacegroup": 1
},
{
"id": "mp-781080",
"created_at": "2022-09-04T14:40:09.970608Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.723752 0.000000 0.000000\n0.000000 6.092902 0.000000\n0.000000 3.039312 9.438895\nFe O F\n8 10 6\ndirect\n0.449100 0.678497 0.385761 Fe\n0.525144 0.438136 0.866454 Fe\n0.505536 0.940442 0.877106 Fe\n0.517489 0.200034 0.352544 Fe\n0.017489 0.799966 0.647456 Fe\n0.025144 0.561864 0.133546 Fe\n0.949100 0.321503 0.614239 Fe\n0.005536 0.059558 0.122894 Fe\n0.824513 0.268421 0.211075 O\n0.803421 0.514266 0.724095 O\n0.804131 0.015666 0.722916 O\n0.698672 0.141053 0.969079 O\n0.672199 0.391248 0.464741 O\n0.324513 0.731579 0.788925 O\n0.303421 0.485734 0.275905 O\n0.304131 0.984334 0.277084 O\n0.198672 0.858947 0.030921 O\n0.172199 0.608752 0.535259 O\n0.797506 0.762206 0.226333 F\n0.689143 0.891917 0.471844 F\n0.713145 0.634792 0.980713 F\n0.297506 0.237794 0.773667 F\n0.213145 0.365208 0.019287 F\n0.189143 0.108083 0.528156 F\n",
"nsites": 24,
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"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.405527830887213,
"density_atomic": 0.08834435515985041,
"volume": 271.6642161977906,
"volume_molar": 6.81666728915903,
"formula_full": "Fe8 O10 F6",
"formula_reduced": "Fe4O5F3",
"formula_anonymous": "A3B4C5",
"energy": -169.77971295,
"energy_per_atom": -7.07415470625,
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"updated_at": "2021-11-28T01:34:49.395000Z",
"spacegroup": 4
},
{
"id": "mp-778386",
"created_at": "2022-09-04T14:39:21.472166Z",
"structure_string": "Ni14 P16 O56\n1.0\n4.213939 4.863948 0.000000\n-4.213939 4.863948 0.000000\n0.000000 0.000000 23.747025\nNi P O\n14 16 56\ndirect\n0.069025 0.930975 0.000000 Ni\n0.329452 0.960626 0.137232 Ni\n0.039374 0.670548 0.862768 Ni\n0.301159 0.698841 0.500000 Ni\n0.293034 0.419179 0.620893 Ni\n0.580821 0.706966 0.379107 Ni\n0.274232 0.274232 0.250000 Ni\n0.725768 0.725768 0.750000 Ni\n0.706966 0.580821 0.120893 Ni\n0.419179 0.293034 0.879107 Ni\n0.698841 0.301159 0.000000 Ni\n0.670548 0.039374 0.637232 Ni\n0.960626 0.329452 0.362768 Ni\n0.930975 0.069025 0.500000 Ni\n0.070377 0.819502 0.376536 P\n0.180498 0.929623 0.623464 P\n0.301266 0.776315 0.267395 P\n0.223685 0.698734 0.732605 P\n0.238050 0.475090 0.121031 P\n0.524910 0.761950 0.878969 P\n0.595985 0.810340 0.003357 P\n0.189660 0.404015 0.996643 P\n0.810340 0.595985 0.496643 P\n0.404015 0.189660 0.503357 P\n0.475090 0.238050 0.378969 P\n0.761950 0.524910 0.621031 P\n0.776315 0.301266 0.232605 P\n0.698734 0.223685 0.767395 P\n0.819502 0.070377 0.123464 P\n0.929623 0.180498 0.876536 P\n0.018522 0.965081 0.901792 O\n0.034919 0.981478 0.098208 O\n0.129632 0.877092 0.313287 O\n0.122908 0.870368 0.686713 O\n0.295131 0.956739 0.224445 O\n0.043261 0.704869 0.775555 O\n0.014039 0.580967 0.123292 O\n0.419032 0.985961 0.876708 O\n0.376116 0.907041 0.020572 O\n0.092959 0.623884 0.979428 O\n0.271725 0.718641 0.406397 O\n0.281359 0.728275 0.593603 O\n0.414793 0.772508 0.757734 O\n0.227492 0.585207 0.242266 O\n0.660076 0.912967 0.128118 O\n0.087033 0.339924 0.871882 O\n0.387069 0.640527 0.130397 O\n0.359473 0.612931 0.869603 O\n0.746967 0.976548 0.003300 O\n0.023452 0.253033 0.996700 O\n0.514771 0.729352 0.296900 O\n0.270648 0.485229 0.703100 O\n0.290255 0.391768 0.058535 O\n0.608232 0.709745 0.941465 O\n0.609398 0.682655 0.464316 O\n0.317345 0.390602 0.535684 O\n0.706648 0.722192 0.657726 O\n0.277808 0.293352 0.342274 O\n0.293352 0.277808 0.157726 O\n0.722192 0.706648 0.842274 O\n0.390602 0.317345 0.964316 O\n0.682655 0.609398 0.035684 O\n0.391768 0.290255 0.441465 O\n0.709745 0.608232 0.558535 O\n0.729352 0.514771 0.203100 O\n0.485229 0.270648 0.796900 O\n0.253033 0.023452 0.503300 O\n0.976548 0.746967 0.496700 O\n0.640527 0.387069 0.369603 O\n0.612931 0.359473 0.630397 O\n0.339924 0.087033 0.628118 O\n0.912967 0.660076 0.371882 O\n0.585207 0.227492 0.257734 O\n0.772508 0.414793 0.742266 O\n0.718641 0.271725 0.093603 O\n0.728275 0.281359 0.906397 O\n0.623884 0.092959 0.520572 O\n0.907041 0.376116 0.479428 O\n0.580967 0.014039 0.376708 O\n0.985961 0.419032 0.623292 O\n0.704869 0.043261 0.724445 O\n0.956739 0.295131 0.275555 O\n0.877092 0.129632 0.186713 O\n0.870368 0.122908 0.813287 O\n0.965081 0.018522 0.598208 O\n0.981478 0.034919 0.401792 O\n",
"nsites": 86,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.7754091145005386,
"density_atomic": 0.08834502099020992,
"volume": 973.4561046686515,
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"formula_full": "Ni14 P16 O56",
"formula_reduced": "Ni7(P2O7)4",
"formula_anonymous": "A7B8C28",
"energy": -631.7288448500001,
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"spacegroup": 20
},
{
"id": "mp-1041097",
"created_at": "2022-09-04T14:40:04.881210Z",
"structure_string": "Mg6 Mn12 O24\n1.0\n2.954259 5.435608 0.000000\n-2.954259 5.435608 0.000000\n0.000000 1.066521 14.802412\nMg Mn O\n6 12 24\ndirect\n0.163265 0.163265 0.952603 Mg\n0.506586 0.506586 0.619170 Mg\n0.840452 0.840452 0.665025 Mg\n0.831074 0.831074 0.290455 Mg\n0.496039 0.496039 0.999229 Mg\n0.502960 0.502960 0.377227 Mg\n0.667504 0.667504 0.833718 Mn\n0.666064 0.170414 0.833148 Mn\n0.004521 0.004521 0.500293 Mn\n0.170414 0.666064 0.833148 Mn\n0.006064 0.509625 0.501535 Mn\n0.166965 0.166965 0.334036 Mn\n0.171408 0.171408 0.712828 Mn\n0.330497 0.330497 0.168045 Mn\n0.509625 0.006064 0.501535 Mn\n0.326245 0.830534 0.165296 Mn\n0.830534 0.326245 0.165296 Mn\n0.830753 0.830753 0.047077 Mn\n0.348212 0.348212 0.909772 O\n0.494985 0.494985 0.756848 O\n0.345945 0.806447 0.906090 O\n0.806447 0.345945 0.906090 O\n0.688803 0.688803 0.580484 O\n0.535573 0.000656 0.763356 O\n0.828592 0.828592 0.425509 O\n0.000656 0.535573 0.763356 O\n0.843347 0.843347 0.908942 O\n0.693534 0.152310 0.576635 O\n0.152310 0.693534 0.576635 O\n0.985082 0.985082 0.757751 O\n0.009944 0.009944 0.242270 O\n0.865155 0.315485 0.417867 O\n0.315485 0.865155 0.417867 O\n0.154469 0.154469 0.089804 O\n0.180003 0.180003 0.574299 O\n0.016025 0.469120 0.247482 O\n0.469120 0.016025 0.247482 O\n0.324173 0.324173 0.423134 O\n0.188624 0.642398 0.090638 O\n0.642398 0.188624 0.090638 O\n0.507101 0.507101 0.241039 O\n0.645141 0.645141 0.087236 O\n",
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"elements": [
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"density_atomic": 0.08834665492407315,
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"formula_full": "Mg6 Mn12 O24",
"formula_reduced": "MgMn2O4",
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"updated_at": "2021-11-28T01:34:49.179000Z",
"spacegroup": 8
},
{
"id": "mp-764930",
"created_at": "2022-09-04T14:42:54.306769Z",
"structure_string": "Sr2 Fe23 O38\n1.0\n-5.934534 0.000000 0.000000\n2.965307 5.164872 0.000000\n-0.050989 -0.096246 -23.264967\nSr Fe O\n2 23 38\ndirect\n0.337057 0.668986 0.748748 Sr\n0.673253 0.331072 0.250434 Sr\n0.167185 0.335573 0.611910 Fe\n0.167614 0.335182 0.891334 Fe\n0.332233 0.660350 0.194606 Fe\n0.332031 0.665643 0.026759 Fe\n0.663186 0.832608 0.607228 Fe\n0.334972 0.665733 0.309563 Fe\n0.998909 0.001611 0.999715 Fe\n0.998603 0.998431 0.501300 Fe\n0.998626 0.997365 0.750995 Fe\n0.331782 0.667836 0.474961 Fe\n0.664684 0.831161 0.891455 Fe\n0.169070 0.832227 0.890527 Fe\n0.168117 0.832849 0.607111 Fe\n0.833235 0.165067 0.109578 Fe\n0.836761 0.172577 0.393918 Fe\n0.666491 0.334634 0.689334 Fe\n0.666329 0.336192 0.973596 Fe\n0.666028 0.331360 0.528738 Fe\n0.667427 0.331877 0.808473 Fe\n0.334758 0.164972 0.390593 Fe\n0.332852 0.163628 0.108511 Fe\n0.835815 0.667645 0.108554 Fe\n0.830637 0.665252 0.390725 Fe\n0.152777 0.308823 0.050624 O\n0.150843 0.311173 0.447435 O\n0.496896 0.502581 0.849947 O\n0.500338 0.518399 0.651163 O\n0.189673 0.385285 0.246112 O\n0.332021 0.666886 0.943824 O\n0.334978 0.671464 0.557849 O\n0.690891 0.847679 0.050299 O\n0.998921 0.000633 0.146309 O\n0.992365 0.004137 0.353176 O\n0.995095 0.991515 0.650371 O\n0.684929 0.833706 0.449597 O\n0.000615 0.999950 0.846832 O\n0.608538 0.805476 0.248086 O\n0.015407 0.518129 0.650739 O\n0.012249 0.504394 0.848318 O\n0.198166 0.804967 0.250660 O\n0.838967 0.148552 0.554926 O\n0.846315 0.154009 0.948577 O\n0.491039 0.984364 0.648795 O\n0.494810 0.988350 0.848028 O\n0.516607 0.014164 0.349449 O\n0.498891 0.999446 0.150953 O\n0.152030 0.848804 0.050600 O\n0.157779 0.845092 0.447744 O\n0.816868 0.182573 0.747744 O\n0.001124 0.502481 0.151080 O\n0.998282 0.505459 0.347775 O\n0.665119 0.332103 0.444944 O\n0.668310 0.333319 0.056675 O\n0.365398 0.183445 0.748430 O\n0.305134 0.151558 0.948567 O\n0.309143 0.150158 0.554727 O\n0.815075 0.632846 0.750429 O\n0.502595 0.498748 0.151085 O\n0.500726 0.495465 0.347672 O\n0.848525 0.695117 0.948633 O\n0.844497 0.688524 0.555692 O\n",
"nsites": 63,
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"elements": [
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],
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"density": 4.814796755159211,
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"volume": 713.0970275250805,
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"formula_full": "Sr2 Fe23 O38",
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"updated_at": "2021-11-28T01:36:00.035000Z",
"spacegroup": 1
},
{
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