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{
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"results": [
{
"id": "mp-1247173",
"created_at": "2022-09-04T14:45:10.481149Z",
"structure_string": "Mg2 Mn3 Al1 S8\n1.0\n6.298117 -0.012323 3.616628\n2.087819 5.941638 3.616507\n-0.017083 -0.012223 7.262841\nMg Mn Al S\n2 3 1 8\ndirect\n0.875063 0.875077 0.875084 Mg\n0.124947 0.124929 0.124922 Mg\n0.499952 0.499990 0.999986 Mn\n0.000053 0.500024 0.499955 Mn\n0.499992 0.999970 0.500074 Mn\n0.500005 0.499999 0.499987 Al\n0.738510 0.738484 0.738465 S\n0.263970 0.264032 0.713542 S\n0.263975 0.713538 0.264041 S\n0.713549 0.264007 0.264005 S\n0.736021 0.286470 0.735949 S\n0.286445 0.735993 0.735987 S\n0.261487 0.261511 0.261547 S\n0.736034 0.735972 0.286457 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"Al",
"S"
],
"chemical_system": "Al-Mg-Mn-S",
"density": 3.0278537950318047,
"density_atomic": 0.051371518561355085,
"volume": 272.5245504136545,
"volume_molar": 11.7227228796196,
"formula_full": "Mg2 Mn3 Al1 S8",
"formula_reduced": "Mg2Mn3AlS8",
"formula_anonymous": "AB2C3D8",
"energy": -83.48324509,
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"updated_at": "2021-11-28T01:36:58.258000Z",
"spacegroup": 166
},
{
"id": "mp-1219682",
"created_at": "2022-09-04T14:45:14.588777Z",
"structure_string": "Rb4 Nb12 P12 O60\n1.0\n15.024581 0.000000 0.000000\n0.000000 6.558456 0.000000\n0.000000 6.542034 13.560929\nRb Nb P O\n4 12 12 60\ndirect\n0.173120 0.946170 0.510180 Rb\n0.673120 0.053830 0.989820 Rb\n0.826880 0.053830 0.489820 Rb\n0.326880 0.946170 0.010180 Rb\n0.112800 0.561674 0.937793 Nb\n0.887200 0.438326 0.062207 Nb\n0.387200 0.561674 0.437793 Nb\n0.612800 0.438326 0.562207 Nb\n0.225686 0.307836 0.191153 Nb\n0.774314 0.692164 0.808847 Nb\n0.274314 0.307836 0.691153 Nb\n0.725686 0.692164 0.308847 Nb\n0.524370 0.641944 0.858596 Nb\n0.475630 0.358056 0.141404 Nb\n0.975630 0.641944 0.358596 Nb\n0.024370 0.358056 0.641404 Nb\n0.296756 0.728721 0.771111 P\n0.703244 0.271279 0.228889 P\n0.203244 0.728721 0.271111 P\n0.796756 0.271279 0.728889 P\n0.119390 0.126518 0.873465 P\n0.880610 0.873482 0.126535 P\n0.380610 0.126518 0.373465 P\n0.619390 0.873482 0.626535 P\n0.994567 0.792122 0.707859 P\n0.005433 0.207878 0.292141 P\n0.505433 0.792122 0.207859 P\n0.494567 0.207878 0.792141 P\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.105451 0.231217 0.268654 O\n0.894549 0.768783 0.731346 O\n0.394549 0.231217 0.768654 O\n0.605451 0.768783 0.231346 O\n0.112819 0.250483 0.940161 O\n0.886966 0.130578 0.059800 O\n0.386966 0.869422 0.440200 O\n0.612819 0.749517 0.559839 O\n0.887181 0.749517 0.059839 O\n0.113034 0.869422 0.940200 O\n0.613034 0.130578 0.559800 O\n0.387181 0.250483 0.440161 O\n0.233182 0.640427 0.860078 O\n0.766818 0.359573 0.139922 O\n0.266818 0.640427 0.360078 O\n0.733182 0.359573 0.639922 O\n0.052449 0.699453 0.800575 O\n0.947551 0.300547 0.199425 O\n0.447551 0.699453 0.300575 O\n0.552449 0.300547 0.699425 O\n0.220961 0.984388 0.203826 O\n0.778950 0.392053 0.796298 O\n0.278950 0.607947 0.703702 O\n0.720961 0.015612 0.296174 O\n0.779039 0.015612 0.796174 O\n0.221050 0.607947 0.203702 O\n0.721050 0.392053 0.296298 O\n0.279039 0.984388 0.703826 O\n0.347748 0.365946 0.134973 O\n0.652252 0.634054 0.865027 O\n0.152252 0.365946 0.634973 O\n0.847748 0.634054 0.365027 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.392227 0.688932 0.811330 O\n0.607773 0.311068 0.188670 O\n0.107773 0.688932 0.311330 O\n0.892227 0.311068 0.688670 O\n0.175388 0.437312 0.063212 O\n0.824612 0.562688 0.936788 O\n0.324612 0.437312 0.563212 O\n0.675388 0.562688 0.436788 O\n0.017936 0.671457 0.641905 O\n0.982220 0.955481 0.358210 O\n0.482220 0.044519 0.141790 O\n0.517936 0.328543 0.858095 O\n0.982064 0.328543 0.358095 O\n0.017780 0.044519 0.641790 O\n0.517780 0.955481 0.858210 O\n0.482064 0.671457 0.141905 O\n0.285558 0.170468 0.329421 O\n0.714442 0.829532 0.670579 O\n0.214442 0.170468 0.829421 O\n0.785558 0.829532 0.170579 O\n0.045674 0.204228 0.795724 O\n0.954326 0.795772 0.204276 O\n0.454326 0.204228 0.295724 O\n0.545674 0.795772 0.704276 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P-Rb",
"density": 3.465056085487232,
"density_atomic": 0.06585507540024411,
"volume": 1336.267546049667,
"volume_molar": 9.14453551742145,
"formula_full": "Rb4 Nb12 P12 O60",
"formula_reduced": "RbNb3(PO5)3",
"formula_anonymous": "AB3C3D15",
"energy": -741.92903159,
"energy_per_atom": -8.431011722613636,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -700.70903159,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.675000Z",
"spacegroup": 14
},
{
"id": "mp-1445885",
"created_at": "2022-09-04T14:45:14.292006Z",
"structure_string": "Mo1 F5\n1.0\n-1.866148 2.213745 4.704244\n1.866148 -2.213745 4.704244\n1.866148 2.213745 -4.704244\nMo F\n1 5\ndirect\n0.000000 0.000000 0.000000 Mo\n0.765768 0.500000 0.265768 F\n0.234232 0.500000 0.734232 F\n0.201216 0.201216 0.000000 F\n0.798784 0.798784 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mo",
"F"
],
"chemical_system": "F-Mo",
"density": 4.078536447193439,
"density_atomic": 0.07718408186171502,
"volume": 77.73623596054111,
"volume_molar": 7.80230925178254,
"formula_full": "Mo1 F5",
"formula_reduced": "MoF5",
"formula_anonymous": "AB5",
"energy": -33.666129670000004,
"energy_per_atom": -5.611021611666668,
"energy_above_hull": null,
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"energy_uncorrected": -28.15412967,
"band_gap": 0.8049999999999999,
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"updated_at": "2021-11-28T01:36:56.261000Z",
"spacegroup": 71
},
{
"id": "mp-3406",
"created_at": "2022-09-04T14:45:14.597004Z",
"structure_string": "U1 Si2 Pt2\n1.0\n-2.027787 2.027787 5.189669\n2.027787 -2.027787 5.189669\n2.027787 2.027787 -5.189669\nU Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.610625 0.610625 0.000000 Si\n0.389375 0.389375 0.000000 Si\n0.250000 0.750000 0.500000 Pt\n0.750000 0.250000 0.500000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-U",
"density": 13.313566603046077,
"density_atomic": 0.05857680566063195,
"volume": 85.35801745434506,
"volume_molar": 10.280759922092056,
"formula_full": "U1 Si2 Pt2",
"formula_reduced": "U(SiPt)2",
"formula_anonymous": "AB2C2",
"energy": -37.85404233,
"energy_per_atom": -7.570808466,
"energy_above_hull": null,
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"energy_uncorrected": -37.85404233,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.274000Z",
"spacegroup": 139
},
{
"id": "mp-849626",
"created_at": "2022-09-04T14:45:11.303650Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n9.701294 -0.064524 -0.059527\n0.063371 9.765844 0.025773\n-2.431229 0.040507 11.009365\nLi Mn P O\n6 8 16 56\ndirect\n0.142900 0.441927 0.521841 Li\n0.414026 0.595601 0.977920 Li\n0.392921 0.955760 0.501575 Li\n0.914168 0.905677 0.978223 Li\n0.828918 0.591294 0.454285 Li\n0.873544 0.277750 0.546091 Li\n0.198814 0.929942 0.671448 Mn\n0.262423 0.219639 0.829712 Mn\n0.221648 0.732985 0.161463 Mn\n0.300753 0.431791 0.326071 Mn\n0.700111 0.572095 0.673422 Mn\n0.757753 0.281582 0.829073 Mn\n0.727587 0.770355 0.165368 Mn\n0.796255 0.061654 0.330499 Mn\n0.021483 0.444931 0.758594 P\n0.116499 0.718074 0.879159 P\n0.069149 0.921811 0.246422 P\n0.122893 0.144925 0.426609 P\n0.379180 0.646631 0.575173 P\n0.427766 0.425794 0.758774 P\n0.519106 0.053975 0.749231 P\n0.383102 0.213135 0.116854 P\n0.615966 0.784728 0.882911 P\n0.477048 0.945180 0.246717 P\n0.570229 0.580185 0.243408 P\n0.622273 0.351590 0.413941 P\n0.875515 0.855923 0.573855 P\n0.925690 0.075990 0.758384 P\n0.880919 0.280764 0.119814 P\n0.983000 0.546484 0.253542 P\n0.015219 0.414639 0.626309 O\n0.034061 0.847350 0.573720 O\n0.074703 0.089786 0.733881 O\n0.105782 0.342809 0.850378 O\n0.096546 0.589778 0.785127 O\n0.194061 0.824102 0.816632 O\n0.221453 0.664111 0.997469 O\n0.024029 0.234800 0.099780 O\n0.128777 0.068065 0.300128 O\n0.079931 0.909362 0.113559 O\n0.136246 0.538260 0.225368 O\n0.179373 0.288157 0.414564 O\n0.176772 0.810343 0.309103 O\n0.211138 0.055409 0.527874 O\n0.292667 0.556923 0.473735 O\n0.320567 0.313760 0.694982 O\n0.326860 0.791031 0.585754 O\n0.365547 0.046075 0.779994 O\n0.364576 0.569622 0.699606 O\n0.418186 0.424712 0.890499 O\n0.475456 0.748694 0.904850 O\n0.291817 0.155440 0.997786 O\n0.312813 0.330154 0.171077 O\n0.402751 0.093695 0.215891 O\n0.421720 0.591203 0.266449 O\n0.393769 0.845790 0.153035 O\n0.513973 0.068814 0.617395 O\n0.465776 0.343508 0.418899 O\n0.537582 0.648574 0.570854 O\n0.478186 0.918060 0.376194 O\n0.600547 0.161735 0.837687 O\n0.575818 0.412911 0.730914 O\n0.600319 0.912920 0.791759 O\n0.690474 0.675728 0.821582 O\n0.724369 0.834683 0.001338 O\n0.526802 0.251885 0.092006 O\n0.581771 0.602601 0.112007 O\n0.630175 0.431072 0.287692 O\n0.630823 0.954249 0.219377 O\n0.688191 0.213511 0.405885 O\n0.683527 0.683589 0.313144 O\n0.715776 0.437258 0.516672 O\n0.790624 0.932633 0.462850 O\n0.828183 0.196407 0.694919 O\n0.820260 0.711980 0.587951 O\n0.865784 0.456305 0.782653 O\n0.909336 0.073721 0.887920 O\n0.858360 0.937893 0.693214 O\n0.976316 0.756500 0.900802 O\n0.787763 0.335498 0.000182 O\n0.808167 0.168913 0.180360 O\n0.901653 0.404821 0.213579 O\n0.903952 0.656381 0.168682 O\n0.919251 0.910232 0.266577 O\n0.965570 0.154042 0.434677 O\n0.987649 0.555610 0.387541 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9852973374107044,
"density_atomic": 0.08255995427601781,
"volume": 1041.6672435704274,
"volume_molar": 7.294263681235255,
"formula_full": "Li6 Mn8 P16 O56",
"formula_reduced": "Li3Mn4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -657.8954185700001,
"energy_per_atom": -7.64994672755814,
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"energy_uncorrected": -606.07941857,
"band_gap": 0.0026999999999999,
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"updated_at": "2021-11-28T01:36:51.252000Z",
"spacegroup": 1
},
{
"id": "mp-1234078",
"created_at": "2022-09-04T14:45:10.403444Z",
"structure_string": "Mg1 Fe10 O9 F11\n1.0\n4.928904 -0.263898 0.000000\n-0.267597 4.865963 0.000000\n0.000000 0.000000 15.445548\nMg Fe O F\n1 10 9 11\ndirect\n0.540680 0.024931 0.700000 Mg\n0.001169 0.980904 0.001756 Fe\n0.005206 0.986051 0.200000 Fe\n0.001169 0.980904 0.398244 Fe\n0.039120 0.004768 0.589241 Fe\n0.039120 0.004768 0.810759 Fe\n0.504274 0.486579 0.103024 Fe\n0.499428 0.473672 0.488772 Fe\n0.504274 0.486579 0.296976 Fe\n0.272368 0.477355 0.700000 Fe\n0.499428 0.473672 0.911228 Fe\n0.170521 0.845919 0.700000 O\n0.311743 0.271816 0.006147 O\n0.308036 0.281186 0.200000 O\n0.311743 0.271816 0.393853 O\n0.367791 0.285648 0.591837 O\n0.367791 0.285648 0.808163 O\n0.696384 0.691610 0.002782 O\n0.700650 0.690108 0.200000 O\n0.696384 0.691610 0.397218 O\n0.185027 0.787121 0.102396 F\n0.185027 0.787121 0.297604 F\n0.192354 0.763129 0.488705 F\n0.192354 0.763129 0.911295 F\n0.666312 0.781259 0.600313 F\n0.666312 0.781259 0.799687 F\n0.822038 0.178893 0.102255 F\n0.829283 0.209546 0.488060 F\n0.822038 0.178893 0.297745 F\n0.829283 0.209546 0.911940 F\n0.869919 0.267334 0.700000 F\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.206866584894544,
"density_atomic": 0.08393050525619579,
"volume": 369.3531917313409,
"volume_molar": 7.175151325036785,
"formula_full": "Mg1 Fe10 O9 F11",
"formula_reduced": "MgFe10O9F11",
"formula_anonymous": "AB9C10D11",
"energy": -216.45739208,
"energy_per_atom": -6.982496518709677,
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"updated_at": "2021-11-28T01:36:57.583000Z",
"spacegroup": 6
},
{
"id": "mp-759319",
"created_at": "2022-09-04T14:45:10.415354Z",
"structure_string": "Li6 Fe10 O24\n1.0\n5.027153 0.000000 0.000000\n-2.062315 4.634111 0.000000\n-0.843846 -1.668103 18.432522\nLi Fe O\n6 10 24\ndirect\n0.679395 0.194535 0.106562 Li\n0.691599 0.182066 0.606202 Li\n0.829979 0.619450 0.742385 Li\n0.145698 0.350388 0.248606 Li\n0.066840 0.926842 0.124649 Li\n0.079737 0.937686 0.624025 Li\n0.928548 0.058662 0.377926 Fe\n0.018296 0.534385 0.004064 Fe\n0.937108 0.072698 0.877262 Fe\n0.017686 0.523342 0.504847 Fe\n0.486337 0.999771 0.246632 Fe\n0.484304 0.995512 0.747402 Fe\n0.576919 0.429116 0.378148 Fe\n0.571599 0.428993 0.877734 Fe\n0.431854 0.583162 0.124183 Fe\n0.424857 0.569625 0.624700 Fe\n0.811527 0.290376 0.307706 O\n0.703578 0.201927 0.444326 O\n0.911164 0.738981 0.432571 O\n0.802644 0.305251 0.808369 O\n0.730233 0.565146 0.071488 O\n0.707620 0.206231 0.944654 O\n0.904879 0.744420 0.932974 O\n0.737597 0.558323 0.568866 O\n0.724056 0.928486 0.179286 O\n0.420688 0.275463 0.181147 O\n0.596034 0.748262 0.324173 O\n0.723420 0.900730 0.680378 O\n0.473944 0.291836 0.681484 O\n0.259341 0.107978 0.316603 O\n0.622662 0.756781 0.819988 O\n0.260451 0.093084 0.820075 O\n0.333089 0.821216 0.058349 O\n0.235516 0.384060 0.430909 O\n0.091778 0.294641 0.070706 O\n0.195644 0.682652 0.195345 O\n0.337707 0.812606 0.558553 O\n0.245032 0.402216 0.929294 O\n0.091770 0.281798 0.572422 O\n0.189994 0.692391 0.696104 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"O"
],
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"density": 3.8054578233244953,
"density_atomic": 0.09315082276194556,
"volume": 429.41112932757693,
"volume_molar": 6.46493566180308,
"formula_full": "Li6 Fe10 O24",
"formula_reduced": "Li3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -273.10104229,
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"spacegroup": 1
},
{
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