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{
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"results": [
{
"id": "mp-1233991",
"created_at": "2022-09-04T14:40:20.455072Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.462524 -0.130398 -0.077612\n4.151129 7.529079 -0.068589\n4.162704 2.450410 7.145068\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.744936 0.140675 0.360242 Mg\n0.152889 0.152413 0.143533 Fe\n0.341760 0.363301 0.348184 Fe\n0.643699 0.637573 0.646414 Fe\n0.015609 0.002937 0.996002 Ni\n0.489198 0.511819 0.502340 Ni\n0.858277 0.852344 0.862833 Sb\n0.043460 0.740311 0.460843 P\n0.458016 0.039243 0.750841 P\n0.745696 0.454674 0.045683 P\n0.254608 0.548024 0.942865 P\n0.561121 0.946758 0.256723 P\n0.931357 0.249118 0.546763 P\n0.104165 0.296526 0.490372 O\n0.321773 0.517945 0.091207 O\n0.017242 0.916252 0.283146 O\n0.562775 0.090340 0.313389 O\n0.997350 0.813754 0.619593 O\n0.246696 0.607097 0.433321 O\n0.260759 0.060400 0.896798 O\n0.478041 0.223138 0.584027 O\n0.172889 0.407725 0.977887 O\n0.601771 0.429701 0.247439 O\n0.093195 0.754214 0.928600 O\n0.395760 0.007619 0.196604 O\n0.603706 0.995350 0.843298 O\n0.896856 0.254947 0.068269 O\n0.401845 0.577216 0.743510 O\n0.814778 0.609946 0.015658 O\n0.578531 0.749382 0.404609 O\n0.760861 0.927330 0.088715 O\n0.737515 0.403558 0.579066 O\n0.935023 0.178634 0.410821 O\n0.522286 0.882665 0.677715 O\n0.928464 0.087688 0.747831 O\n0.677821 0.505006 0.890627 O\n0.899272 0.650318 0.518297 O\n",
"nsites": 37,
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"elements": [
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"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.595471158674168,
"density_atomic": 0.08004876616403515,
"volume": 462.21824236715855,
"volume_molar": 7.523090046958985,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -278.84030649,
"energy_per_atom": -7.536224499729729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.50230649,
"band_gap": 1.5238999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.663000Z",
"spacegroup": 1
},
{
"id": "mp-1197360",
"created_at": "2022-09-04T14:40:12.927192Z",
"structure_string": "Na4 Mn6 P4 H4 C16 O36\n1.0\n10.724454 0.000000 0.000000\n0.000000 5.929151 0.000000\n0.000000 3.972450 15.103674\nNa Mn P H C O\n4 6 4 4 16 36\ndirect\n0.247545 0.698212 0.678687 Na\n0.252455 0.698212 0.178687 Na\n0.752455 0.301788 0.321313 Na\n0.747545 0.301788 0.821313 Na\n0.054865 0.166141 0.742342 Mn\n0.445135 0.166141 0.242342 Mn\n0.945135 0.833859 0.257658 Mn\n0.554865 0.833859 0.757658 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.186356 0.112855 0.954760 P\n0.313644 0.112855 0.454760 P\n0.813644 0.887145 0.045240 P\n0.686356 0.887145 0.545240 P\n0.066742 0.955888 0.071237 H\n0.433258 0.955888 0.571237 H\n0.933258 0.044112 0.928763 H\n0.566742 0.044112 0.428763 H\n0.845554 0.820012 0.764050 C\n0.654446 0.820012 0.264050 C\n0.154446 0.179988 0.235950 C\n0.345554 0.179988 0.735950 C\n0.965827 0.680512 0.755799 C\n0.534173 0.680512 0.255799 C\n0.034173 0.319488 0.244201 C\n0.465827 0.319488 0.744201 C\n0.030527 0.472667 0.546886 C\n0.469473 0.472667 0.046886 C\n0.969473 0.527333 0.453114 C\n0.530527 0.527333 0.953114 C\n0.166770 0.415706 0.952173 C\n0.333230 0.415706 0.452173 C\n0.833230 0.584294 0.047827 C\n0.666770 0.584294 0.547827 C\n0.322897 0.077590 0.936436 O\n0.177103 0.077590 0.436436 O\n0.677103 0.922410 0.063564 O\n0.822897 0.922410 0.563564 O\n0.085745 0.067826 0.891174 O\n0.414255 0.067826 0.391174 O\n0.914255 0.932174 0.108826 O\n0.585745 0.932174 0.608826 O\n0.156650 0.954504 0.052684 O\n0.343350 0.954504 0.552684 O\n0.843350 0.045496 0.947316 O\n0.656650 0.045496 0.447316 O\n0.859124 0.035645 0.757437 O\n0.640876 0.035645 0.257437 O\n0.140876 0.964355 0.242563 O\n0.359124 0.964355 0.742563 O\n0.743611 0.708187 0.776769 O\n0.756389 0.708187 0.276769 O\n0.256389 0.291813 0.223231 O\n0.243611 0.291813 0.723231 O\n0.953694 0.463985 0.764092 O\n0.546306 0.463985 0.264092 O\n0.046306 0.536015 0.235908 O\n0.453694 0.536015 0.735908 O\n0.065870 0.797639 0.740539 O\n0.434130 0.797639 0.240539 O\n0.934130 0.202361 0.259461 O\n0.565870 0.202361 0.759461 O\n0.066438 0.643235 0.575225 O\n0.433562 0.643235 0.075225 O\n0.933562 0.356765 0.424775 O\n0.566438 0.356765 0.924775 O\n0.039126 0.257376 0.588440 O\n0.460874 0.257376 0.088440 O\n0.960874 0.742624 0.411560 O\n0.539126 0.742624 0.911560 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-Na-O-P",
"density": 2.278260563874228,
"density_atomic": 0.07288660728904697,
"volume": 960.3959163910658,
"volume_molar": 8.262341991194557,
"formula_full": "Na4 Mn6 P4 H4 C16 O36",
"formula_reduced": "Na2Mn3P2H2(C4O9)2",
"formula_anonymous": "A2B2C2D3E8F18",
"energy": -523.46192135,
"energy_per_atom": -7.478027447857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -488.72192135,
"band_gap": 0.4316,
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"is_magnetic": true,
"total_magnetization": 34.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.883000Z",
"spacegroup": 14
},
{
"id": "mp-1180029",
"created_at": "2022-09-04T14:40:16.429812Z",
"structure_string": "Pb1 C6 S6 N12 Cl2 O8\n1.0\n11.666306 0.071737 -1.598830\n-4.284055 10.651287 -2.626788\n-0.321493 -0.124696 6.094045\nPb C S N Cl O\n1 6 6 12 2 8\ndirect\n0.000000 0.000000 0.000000 Pb\n0.640191 0.087817 0.047977 C\n0.359809 0.912183 0.952023 C\n0.727815 0.742409 0.595051 C\n0.272185 0.257591 0.404949 C\n0.056056 0.689115 0.814936 C\n0.943944 0.310885 0.185064 C\n0.739942 0.917896 0.032468 S\n0.260058 0.082104 0.967532 S\n0.897494 0.887493 0.464194 S\n0.102506 0.112507 0.535806 S\n0.002540 0.742624 0.018990 S\n0.997460 0.257376 0.981010 S\n0.577558 0.144797 0.096779 N\n0.422442 0.855203 0.903221 N\n0.722330 0.040465 0.002779 N\n0.277670 0.959535 0.997221 N\n0.771278 0.764424 0.424564 N\n0.228722 0.235576 0.575436 N\n0.682580 0.722703 0.749639 N\n0.317420 0.277297 0.250361 N\n0.086818 0.594651 0.690210 N\n0.913182 0.405349 0.309790 N\n0.105454 0.695389 0.625441 N\n0.894546 0.304611 0.374559 N\n0.645818 0.389007 0.766821 Cl\n0.354182 0.610993 0.233179 Cl\n0.582563 0.436065 0.599404 O\n0.417437 0.563935 0.400596 O\n0.605079 0.252336 0.663211 O\n0.394921 0.747664 0.336789 O\n0.781100 0.449357 0.817337 O\n0.218900 0.550643 0.182663 O\n0.607095 0.413366 0.980398 O\n0.392905 0.586634 0.019602 O\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Pb",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Pb-S",
"density": 1.8591722037015626,
"density_atomic": 0.04672670602750061,
"volume": 749.0363215288713,
"volume_molar": 12.888006178855662,
"formula_full": "Pb1 C6 S6 N12 Cl2 O8",
"formula_reduced": "PbC6S6N12(ClO4)2",
"formula_anonymous": "AB2C6D6E8F12",
"energy": -210.64208769,
"energy_per_atom": -6.018345362571429,
"energy_above_hull": null,
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"energy_uncorrected": -203.91808769,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.230000Z",
"spacegroup": 2
},
{
"id": "mp-654887",
"created_at": "2022-09-04T14:40:12.579664Z",
"structure_string": "Co2 H64 C16 S8 N4 O20\n1.0\n11.487105 0.000000 0.000000\n0.000000 10.530479 0.000000\n0.000000 6.881669 10.472611\nCo H C S N O\n2 64 16 8 4 20\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.996540 0.170422 0.474398 H\n0.419594 0.605317 0.366674 H\n0.827222 0.745146 0.419770 H\n0.886754 0.357147 0.484735 H\n0.386754 0.642853 0.015265 H\n0.021335 0.192791 0.323364 H\n0.084164 0.986537 0.822072 H\n0.496989 0.584658 0.726213 H\n0.879745 0.135038 0.398878 H\n0.003011 0.584658 0.226213 H\n0.824020 0.518151 0.342380 H\n0.324020 0.481849 0.157620 H\n0.912103 0.560758 0.772760 H\n0.610365 0.801824 0.363310 H\n0.569721 0.565498 0.128267 H\n0.736675 0.329514 0.914011 H\n0.672778 0.745146 0.919770 H\n0.791886 0.982998 0.837301 H\n0.120255 0.864962 0.601122 H\n0.379745 0.864962 0.101122 H\n0.664355 0.532098 0.641729 H\n0.919594 0.394683 0.133326 H\n0.478665 0.192791 0.823364 H\n0.503011 0.415342 0.273787 H\n0.496540 0.829578 0.025602 H\n0.763325 0.329514 0.414011 H\n0.503460 0.170422 0.974398 H\n0.584164 0.013463 0.677928 H\n0.113246 0.642853 0.515265 H\n0.080406 0.605317 0.866674 H\n0.003460 0.829578 0.525602 H\n0.978665 0.807209 0.676636 H\n0.087897 0.439242 0.227240 H\n0.283976 0.662088 0.282292 H\n0.930279 0.565498 0.628267 H\n0.783976 0.337912 0.217708 H\n0.675980 0.518151 0.842380 H\n0.335645 0.467902 0.358271 H\n0.164355 0.467902 0.858271 H\n0.889635 0.801824 0.863310 H\n0.835645 0.532098 0.141729 H\n0.915836 0.013463 0.177928 H\n0.580406 0.394683 0.633326 H\n0.263325 0.670486 0.085989 H\n0.327222 0.254854 0.080230 H\n0.708114 0.982998 0.337301 H\n0.110365 0.198176 0.136690 H\n0.430279 0.434502 0.871733 H\n0.521335 0.807209 0.176636 H\n0.716024 0.337912 0.717708 H\n0.587897 0.560758 0.272760 H\n0.620255 0.135038 0.898878 H\n0.208114 0.017002 0.162699 H\n0.613246 0.357147 0.984735 H\n0.415836 0.986537 0.322072 H\n0.216024 0.662088 0.782292 H\n0.172778 0.254854 0.580230 H\n0.069721 0.434502 0.371733 H\n0.236675 0.670486 0.585989 H\n0.175980 0.481849 0.657620 H\n0.389635 0.198176 0.636690 H\n0.291886 0.017002 0.662699 H\n0.412103 0.439242 0.727240 H\n0.996989 0.415342 0.773787 H\n0.842671 0.396084 0.394311 C\n0.042638 0.796479 0.617084 C\n0.360034 0.588147 0.307517 C\n0.957362 0.203521 0.382916 C\n0.657329 0.396084 0.894311 C\n0.639966 0.411853 0.692483 C\n0.542638 0.203521 0.882916 C\n0.139966 0.588147 0.807517 C\n0.457362 0.796479 0.117084 C\n0.157329 0.603916 0.605689 C\n0.342671 0.603916 0.105689 C\n0.028884 0.464521 0.281866 C\n0.860034 0.411853 0.192483 C\n0.971116 0.535479 0.718134 C\n0.528884 0.535479 0.218134 C\n0.471116 0.464521 0.781866 C\n0.181241 0.076789 0.765492 S\n0.868334 0.827879 0.067642 S\n0.368334 0.172121 0.432358 S\n0.631666 0.827879 0.567642 S\n0.681241 0.923211 0.734508 S\n0.818759 0.923211 0.234508 S\n0.131666 0.172121 0.932358 S\n0.318759 0.076789 0.265492 S\n0.422038 0.631790 0.186334 N\n0.077962 0.631790 0.686334 N\n0.922038 0.368210 0.313666 N\n0.577962 0.368210 0.813666 N\n0.819687 0.750069 0.862863 O\n0.279054 0.914367 0.486764 O\n0.319687 0.249931 0.637137 O\n0.737198 0.044276 0.765076 O\n0.605846 0.811155 0.866906 O\n0.180313 0.249931 0.137137 O\n0.885773 0.143240 0.960179 O\n0.614227 0.143240 0.460179 O\n0.262802 0.955724 0.234924 O\n0.394154 0.188845 0.133094 O\n0.762802 0.044276 0.265076 O\n0.237198 0.955724 0.734924 O\n0.105846 0.188845 0.633094 O\n0.779054 0.085633 0.013236 O\n0.114227 0.856760 0.039821 O\n0.220946 0.914367 0.986764 O\n0.720946 0.085633 0.513236 O\n0.385773 0.856760 0.539821 O\n0.894154 0.811155 0.366906 O\n0.680313 0.750069 0.362863 O\n",
"nsites": 114,
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"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.3200780704191102,
"density_atomic": 0.08998935974863544,
"volume": 1266.816436059027,
"volume_molar": 6.692058679850001,
"formula_full": "Co2 H64 C16 S8 N4 O20",
"formula_reduced": "CoH32C8S4(NO5)2",
"formula_anonymous": "AB2C4D8E10F32",
"energy": -584.36254563,
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"energy_uncorrected": -565.90254563,
"band_gap": 0.5223000000000001,
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"updated_at": "2021-11-28T01:34:48.411000Z",
"spacegroup": 14
},
{
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"is_magnetic": true,
"total_magnetization": 18.9810276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.264000Z",
"spacegroup": 6
},
{
"id": "mp-23151",
"created_at": "2022-09-04T14:40:18.062485Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.365740 4.365740 4.479673\n4.365740 -4.365740 4.479673\n4.365740 4.365740 -4.479673\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.662643 0.016098 0.041096 Na\n0.975002 0.621547 0.958904 Na\n0.983902 0.024998 0.646545 Na\n0.378453 0.337357 0.353455 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.517400 0.250959 0.759333 Si\n0.749041 0.508374 0.266441 Si\n0.491626 0.758067 0.240667 Si\n0.241933 0.482600 0.733559 Si\n0.000000 0.000000 0.000000 Cl\n0.698005 0.311982 0.309048 O\n0.708499 0.423986 0.016635 O\n0.308136 0.291501 0.715487 O\n0.688018 0.997066 0.386023 O\n0.002934 0.388957 0.690952 O\n0.407351 0.691864 0.983365 O\n0.611043 0.301995 0.613977 O\n0.286223 0.562266 0.572640 O\n0.437734 0.010374 0.723957 O\n0.286417 0.713777 0.276043 O\n0.989626 0.713583 0.427360 O\n0.576014 0.592649 0.284513 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Na",
"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.274218161525524,
"density_atomic": 0.06734506798434703,
"volume": 341.5246385280341,
"volume_molar": 8.94221498358235,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy": -164.85325575000002,
"energy_per_atom": -7.167532858695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.99525575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.494000Z",
"spacegroup": 82
}
]
}