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{
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"results": [
{
"id": "mp-39419",
"created_at": "2022-09-04T14:41:25.720894Z",
"structure_string": "Nd4 Ti4 Cd4 Sb4 O28\n1.0\n7.364142 0.000000 0.000000\n0.000000 7.364142 0.000000\n0.000000 0.000000 10.467237\nNd Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.736142 0.000000 Nd\n0.263858 0.000000 0.250000 Nd\n0.000000 0.263858 0.500000 Nd\n0.736142 0.000000 0.750000 Nd\n0.761612 0.000000 0.250000 Ti\n0.000000 0.761612 0.500000 Ti\n0.238388 0.000000 0.750000 Ti\n0.000000 0.238388 0.000000 Ti\n0.500000 0.735754 0.000000 Cd\n0.500000 0.264246 0.500000 Cd\n0.735754 0.500000 0.750000 Cd\n0.264246 0.500000 0.250000 Cd\n0.244055 0.500000 0.750000 Sb\n0.500000 0.755945 0.500000 Sb\n0.500000 0.244055 0.000000 Sb\n0.755945 0.500000 0.250000 Sb\n0.260695 0.739305 0.125000 O\n0.555190 0.945619 0.369400 O\n0.739305 0.260695 0.625000 O\n0.952576 0.952576 0.375000 O\n0.054381 0.444810 0.880600 O\n0.047424 0.047424 0.875000 O\n0.047424 0.952576 0.625000 O\n0.249563 0.235944 0.071717 O\n0.235944 0.249563 0.678283 O\n0.249563 0.764056 0.428283 O\n0.448485 0.448485 0.875000 O\n0.444810 0.054381 0.869400 O\n0.444810 0.945619 0.630600 O\n0.551515 0.551515 0.375000 O\n0.555190 0.054381 0.130600 O\n0.551515 0.448485 0.125000 O\n0.750437 0.764056 0.571717 O\n0.739305 0.739305 0.875000 O\n0.764056 0.249563 0.321717 O\n0.764056 0.750437 0.178283 O\n0.750437 0.235944 0.928283 O\n0.945619 0.555190 0.380600 O\n0.945619 0.444810 0.119400 O\n0.952576 0.047424 0.125000 O\n0.054381 0.555190 0.619400 O\n0.260695 0.260695 0.375000 O\n0.235944 0.750437 0.821717 O\n0.448485 0.551515 0.625000 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Nd",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Nd-O-Sb-Ti",
"density": 6.29850644031926,
"density_atomic": 0.07751331494361217,
"volume": 567.6444109248615,
"volume_molar": 7.769169418674541,
"formula_full": "Nd4 Ti4 Cd4 Sb4 O28",
"formula_reduced": "NdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -331.55920003,
"energy_per_atom": -7.535436364318182,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -312.32320003,
"band_gap": 2.5106,
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"is_magnetic": false,
"total_magnetization": 0.0018431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.096000Z",
"spacegroup": 91
},
{
"id": "mp-759744",
"created_at": "2022-09-04T14:40:04.777150Z",
"structure_string": "Mn8 Fe8 O24\n1.0\n8.243295 0.000000 0.000000\n-2.761052 7.786555 0.000000\n-2.634566 -3.840355 6.830324\nMn Fe O\n8 8 24\ndirect\n0.006959 0.005022 0.503575 Mn\n0.250784 0.031347 0.279459 Mn\n0.030545 0.280352 0.250814 Mn\n0.780185 0.749973 0.030413 Mn\n0.279617 0.746714 0.533029 Mn\n0.499747 0.500648 0.492655 Mn\n0.742307 0.465849 0.209436 Mn\n0.496888 0.997988 0.998742 Mn\n0.464518 0.211108 0.749225 Fe\n0.252809 0.541265 0.794002 Fe\n0.999018 0.496483 0.002040 Fe\n0.713040 0.252945 0.462257 Fe\n0.207712 0.249475 0.957754 Fe\n0.965638 0.716463 0.754493 Fe\n0.540005 0.786615 0.250468 Fe\n0.749249 0.960220 0.709376 Fe\n0.044980 0.776811 0.048961 O\n0.494656 0.272922 0.524198 O\n0.742044 0.742484 0.785832 O\n0.054533 0.540771 0.275955 O\n0.225033 0.945699 0.497939 O\n0.440029 0.205079 0.005084 O\n0.732405 0.447229 0.962272 O\n0.234934 0.788000 0.803022 O\n0.014030 0.056492 0.291127 O\n0.539373 0.978551 0.776049 O\n0.288071 0.519872 0.563317 O\n0.756990 0.718359 0.253938 O\n0.453934 0.992336 0.223210 O\n0.741100 0.511497 0.458155 O\n0.234021 0.286123 0.737512 O\n0.764179 0.222079 0.221275 O\n0.999485 0.950464 0.714610 O\n0.275963 0.549529 0.052148 O\n0.547930 0.780067 0.000021 O\n0.253538 0.274762 0.215906 O\n0.769335 0.047280 0.497711 O\n0.955103 0.457059 0.725141 O\n0.516345 0.723284 0.453693 O\n0.942969 0.220787 0.935190 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.811170906761292,
"density_atomic": 0.09123731342119776,
"volume": 438.4171179541389,
"volume_molar": 6.60052398978337,
"formula_full": "Mn8 Fe8 O24",
"formula_reduced": "MnFeO3",
"formula_anonymous": "ABC3",
"energy": -331.56427613,
"energy_per_atom": -8.28910690325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -283.68427613,
"band_gap": 0.0017000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9990165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.699000Z",
"spacegroup": 1
},
{
"id": "mp-1200782",
"created_at": "2022-09-04T14:43:18.038520Z",
"structure_string": "Na4 H32 S2 O24\n1.0\n8.050133 0.022598 0.539924\n0.187029 8.231394 0.619090\n0.014323 0.005283 8.396646\nNa H S O\n4 32 2 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.637056 0.593821 0.321223 Na\n0.362944 0.406179 0.678777 Na\n0.661807 0.923882 0.191393 H\n0.338193 0.076118 0.808607 H\n0.622547 0.258091 0.223486 H\n0.377453 0.741909 0.776514 H\n0.553970 0.666178 0.008878 H\n0.446030 0.333822 0.991122 H\n0.969496 0.905514 0.674780 H\n0.030504 0.094486 0.325220 H\n0.805060 0.309617 0.153906 H\n0.194940 0.690383 0.846094 H\n0.909009 0.086379 0.652683 H\n0.090991 0.913621 0.347317 H\n0.796749 0.919162 0.315695 H\n0.203251 0.080838 0.684305 H\n0.390637 0.593695 0.095782 H\n0.609363 0.406305 0.904218 H\n0.671626 0.942983 0.889133 H\n0.328374 0.057017 0.110867 H\n0.919255 0.662076 0.949509 H\n0.080745 0.337924 0.050491 H\n0.643997 0.116531 0.949330 H\n0.356003 0.883469 0.050670 H\n0.015106 0.667182 0.104307 H\n0.984894 0.332818 0.895693 H\n0.998219 0.485825 0.334951 H\n0.001781 0.514175 0.665049 H\n0.250398 0.760818 0.557704 H\n0.749602 0.239182 0.442296 H\n0.942871 0.646468 0.415585 H\n0.057129 0.353532 0.584415 H\n0.293613 0.697774 0.390954 H\n0.706387 0.302226 0.609046 H\n0.709693 0.666847 0.706508 S\n0.290307 0.333153 0.293492 S\n0.699390 0.009468 0.975394 O\n0.300610 0.990532 0.024606 O\n0.018161 0.708345 0.990608 O\n0.981839 0.291655 0.009392 O\n0.995756 0.015544 0.702171 O\n0.004244 0.984456 0.297829 O\n0.680884 0.886427 0.303451 O\n0.319116 0.113573 0.696549 O\n0.605983 0.818663 0.714384 O\n0.394017 0.181337 0.285616 O\n0.266271 0.798791 0.442687 O\n0.733729 0.201209 0.557313 O\n0.632232 0.548742 0.610286 O\n0.367768 0.451258 0.389714 O\n0.719226 0.321119 0.243332 O\n0.280774 0.678881 0.756668 O\n0.464946 0.687487 0.092219 O\n0.535054 0.312513 0.907781 O\n0.943817 0.593651 0.314145 O\n0.056183 0.406349 0.685855 O\n0.881280 0.704201 0.634920 O\n0.118720 0.295799 0.365080 O\n0.723867 0.592469 0.875641 O\n0.276133 0.407531 0.124359 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Na",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S",
"density": 1.708479424111731,
"density_atomic": 0.1114568530925138,
"volume": 556.2690698663225,
"volume_molar": 5.403113934143982,
"formula_full": "Na4 H32 S2 O24",
"formula_reduced": "Na2H16SO12",
"formula_anonymous": "AB2C12D16",
"energy": -331.58032717,
"energy_per_atom": -5.348069793064516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.09232717,
"band_gap": 5.0008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.947000Z",
"spacegroup": 2
},
{
"id": "mp-1205052",
"created_at": "2022-09-04T14:41:57.725380Z",
"structure_string": "Mo4 P8 C28 S2 N2 Cl8\n1.0\n8.776726 0.000000 0.000000\n-2.021549 9.460524 0.000000\n-3.900591 -3.813563 17.546370\nMo P C S N Cl\n4 8 28 2 2 8\ndirect\n0.853049 0.870007 0.750211 Mo\n0.146951 0.129993 0.249789 Mo\n0.739791 0.626728 0.807870 Mo\n0.260209 0.373272 0.192130 Mo\n0.776148 0.050843 0.672454 P\n0.223852 0.949157 0.327546 P\n0.818210 0.718174 0.602092 P\n0.181790 0.281826 0.397908 P\n0.664645 0.830854 0.895917 P\n0.335355 0.169146 0.104083 P\n0.499068 0.429815 0.779365 P\n0.500932 0.570185 0.220635 P\n0.871322 0.141924 0.865938 C\n0.128678 0.858076 0.134062 C\n0.884303 0.266841 0.907297 C\n0.115697 0.733159 0.092703 C\n0.573309 0.025723 0.612934 C\n0.426691 0.974277 0.387066 C\n0.550230 0.000491 0.534938 C\n0.449770 0.999509 0.465062 C\n0.702637 0.992864 0.572386 C\n0.297363 0.007136 0.427614 C\n0.841872 0.547287 0.558534 C\n0.158128 0.452713 0.441466 C\n0.966075 0.541220 0.523078 C\n0.033925 0.458780 0.476922 C\n0.971490 0.679508 0.560439 C\n0.028510 0.320492 0.439561 C\n0.663332 0.840952 0.004085 C\n0.336668 0.159048 0.995915 C\n0.516124 0.785141 0.954512 C\n0.483876 0.214859 0.045488 C\n0.449327 0.823780 0.888483 C\n0.550673 0.176220 0.111517 C\n0.302690 0.361241 0.714720 C\n0.697310 0.638759 0.285280 C\n0.348871 0.341734 0.821343 C\n0.651129 0.658266 0.178657 C\n0.223594 0.380663 0.773887 C\n0.776406 0.619337 0.226113 C\n0.588853 0.723132 0.720228 S\n0.411147 0.276868 0.279772 S\n0.856981 0.021028 0.823712 N\n0.143019 0.978972 0.176288 N\n0.021515 0.758851 0.831384 Cl\n0.978485 0.241149 0.168616 Cl\n0.076634 0.999832 0.707701 Cl\n0.923366 0.000168 0.292299 Cl\n0.816587 0.433560 0.741364 Cl\n0.183413 0.566440 0.258636 Cl\n0.774898 0.579528 0.931273 Cl\n0.225102 0.420472 0.068727 Cl\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Mo",
"P",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Mo-N-P-S",
"density": 1.5314033871926027,
"density_atomic": 0.03569178994597186,
"volume": 1456.9176855157602,
"volume_molar": 16.87262188059485,
"formula_full": "Mo4 P8 C28 S2 N2 Cl8",
"formula_reduced": "Mo2P4C14SNCl4",
"formula_anonymous": "ABC2D4E4F14",
"energy": -331.58517636,
"energy_per_atom": -6.376638006923077,
"energy_above_hull": null,
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"energy_uncorrected": -324.94517636,
"band_gap": 0.2581,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.550000Z",
"spacegroup": 2
},
{
"id": "mp-759118",
"created_at": "2022-09-04T14:41:47.392613Z",
"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n4.483706 2.552021 0.000000\n-4.483706 2.552021 0.000000\n0.000000 1.801392 19.056759\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.083511 0.250318 0.750038 Li\n0.250318 0.083511 0.250038 Li\n0.166029 0.663289 0.500026 Mn\n0.333182 0.499896 0.000035 Mn\n0.499896 0.333182 0.500035 Mn\n0.663289 0.166029 0.000026 Mn\n0.833945 0.003213 0.500018 Mn\n0.003213 0.833945 0.000018 Mn\n0.417160 0.916776 0.749971 Al\n0.583062 0.749170 0.249972 Al\n0.916776 0.417160 0.249971 Al\n0.749170 0.583062 0.749972 Al\n0.209258 0.397642 0.353305 H\n0.046159 0.564515 0.853248 H\n0.118722 0.936727 0.646812 H\n0.285238 0.775872 0.146775 H\n0.564515 0.046159 0.353248 H\n0.397642 0.209258 0.853305 H\n0.465899 0.634637 0.646976 H\n0.634637 0.465899 0.146976 H\n0.867373 0.700691 0.353023 H\n0.700691 0.867373 0.853023 H\n0.936727 0.118722 0.146812 H\n0.775872 0.285238 0.646775 H\n0.158055 0.354406 0.445925 O\n0.230962 0.427735 0.301554 O\n0.064290 0.594933 0.801663 O\n0.009441 0.520613 0.948645 O\n0.101962 0.904720 0.698256 O\n0.147812 0.982104 0.549988 O\n0.312157 0.842111 0.054132 O\n0.269040 0.737285 0.198249 O\n0.594933 0.064290 0.301663 O\n0.520613 0.009441 0.448645 O\n0.354406 0.158055 0.945925 O\n0.427735 0.230962 0.801554 O\n0.631308 0.464353 0.198476 O\n0.657087 0.479446 0.051401 O\n0.464353 0.631308 0.698476 O\n0.479446 0.657087 0.551401 O\n0.684213 0.852016 0.950054 O\n0.869053 0.702522 0.301611 O\n0.702522 0.869053 0.801611 O\n0.852016 0.684213 0.450054 O\n0.737285 0.269040 0.698249 O\n0.842111 0.312157 0.554132 O\n0.904720 0.101962 0.198256 O\n0.982104 0.147812 0.049988 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.226987348474906,
"density_atomic": 0.1100628687527479,
"volume": 436.11438211582686,
"volume_molar": 5.471546242837366,
"formula_full": "Li2 Mn6 Al4 H12 O24",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -331.58996547,
"energy_per_atom": -6.908124280625,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -305.09396547,
"band_gap": 0.2503999999999999,
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"total_magnetization": 20.0015623,
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"updated_at": "2021-11-28T01:35:24.855000Z",
"spacegroup": 9
},
{
"id": "mp-647878",
"created_at": "2022-09-04T14:41:07.558665Z",
"structure_string": "Sb4 S20 N20 Cl24\n1.0\n0.000000 9.276825 24.902016\n3.793639 0.000000 24.902016\n3.793639 9.276825 0.000000\nSb S N Cl\n4 20 20 24\ndirect\n0.901206 0.221594 0.776308 Sb\n0.473692 0.149108 0.348794 Sb\n0.028406 0.348794 0.149108 Sb\n0.100892 0.776308 0.221594 Sb\n0.188020 0.002080 0.049042 S\n0.638570 0.076750 0.772293 S\n0.494900 0.385310 0.456628 S\n0.663163 0.456628 0.385310 S\n0.473776 0.563790 0.730265 S\n0.371699 0.053226 0.434469 S\n0.519735 0.017831 0.776224 S\n0.512387 0.772293 0.076750 S\n0.140605 0.434469 0.053226 S\n0.793372 0.586837 0.755100 S\n0.232169 0.730265 0.563790 S\n0.173250 0.611430 0.737613 S\n0.760858 0.049042 0.002080 S\n0.200958 0.489142 0.061980 S\n0.815531 0.109395 0.878301 S\n0.247920 0.061980 0.489142 S\n0.196774 0.878301 0.109395 S\n0.477707 0.737613 0.611430 S\n0.686210 0.776224 0.017831 S\n0.864690 0.755100 0.586837 S\n0.785153 0.888919 0.658813 N\n0.979836 0.826685 0.853285 N\n0.038547 0.884987 0.725206 N\n0.351260 0.725206 0.884987 N\n0.396715 0.909805 0.270164 N\n0.361081 0.464847 0.582885 N\n0.779866 0.653182 0.839257 N\n0.365013 0.211453 0.898740 N\n0.423315 0.270164 0.909805 N\n0.591187 0.582885 0.464847 N\n0.667115 0.658813 0.888919 N\n0.706001 0.161520 0.999519 N\n0.340195 0.853285 0.826685 N\n0.250481 0.117041 0.543999 N\n0.088480 0.543999 0.117041 N\n0.132959 0.999519 0.161520 N\n0.596818 0.470134 0.522305 N\n0.410743 0.522305 0.470134 N\n0.727695 0.839257 0.653182 N\n0.524794 0.898740 0.211453 N\n0.225707 0.932852 0.477167 Cl\n0.329731 0.619743 0.137531 Cl\n0.578944 0.506434 0.074321 Cl\n0.848503 0.475556 0.114312 Cl\n0.321438 0.373132 0.353141 Cl\n0.774444 0.401497 0.688372 Cl\n0.024376 0.044402 0.869281 Cl\n0.364273 0.477167 0.932852 Cl\n0.175679 0.409699 0.671056 Cl\n0.840301 0.074321 0.506434 Cl\n0.561628 0.114312 0.475556 Cl\n0.743566 0.671056 0.409699 Cl\n0.896859 0.297711 0.928562 Cl\n0.317148 0.024293 0.885727 Cl\n0.630257 0.920269 0.337005 Cl\n0.061941 0.869281 0.044402 Cl\n0.876868 0.928562 0.297711 Cl\n0.952289 0.353141 0.373132 Cl\n0.772833 0.885727 0.024293 Cl\n0.135688 0.688372 0.401497 Cl\n0.112469 0.337005 0.920269 Cl\n0.205598 0.225624 0.188059 Cl\n0.380719 0.188059 0.225624 Cl\n0.912995 0.137531 0.619743 Cl\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Sb",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Sb",
"density": 2.140483937380503,
"density_atomic": 0.03879618698294877,
"volume": 1752.7495686595835,
"volume_molar": 15.522506793378378,
"formula_full": "Sb4 S20 N20 Cl24",
"formula_reduced": "SbS5N5Cl6",
"formula_anonymous": "AB5C5D6",
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