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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12092",
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"results": [
{
"id": "mp-1235197",
"created_at": "2022-09-04T14:39:59.835238Z",
"structure_string": "Li1 Fe8 O14 F2\n1.0\n4.705037 -0.017478 -0.003152\n-0.017425 4.734393 0.000949\n-0.008592 0.002193 11.894644\nLi Fe O F\n1 8 14 2\ndirect\n0.502325 0.995743 0.249411 Li\n0.000289 0.990914 0.007804 Fe\n0.001966 0.996865 0.252742 Fe\n0.027118 0.021387 0.502082 Fe\n0.000657 0.990241 0.747650 Fe\n0.500131 0.495396 0.124206 Fe\n0.495090 0.491382 0.633725 Fe\n0.470472 0.518948 0.877850 Fe\n0.500098 0.494366 0.374524 Fe\n0.215743 0.826875 0.136068 O\n0.209412 0.811495 0.623960 O\n0.176676 0.819465 0.878184 O\n0.223061 0.832513 0.371324 O\n0.292435 0.318146 0.002734 O\n0.292474 0.322991 0.247770 O\n0.316717 0.326267 0.502021 O\n0.291195 0.310786 0.758370 O\n0.689524 0.683446 0.002521 O\n0.711870 0.668466 0.250133 O\n0.687506 0.687039 0.755969 O\n0.785490 0.163596 0.134209 O\n0.794062 0.169741 0.371114 O\n0.807300 0.186647 0.626219 O\n0.722420 0.686663 0.500701 F\n0.785967 0.190629 0.879820 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.485398699361737,
"density_atomic": 0.09435553362974848,
"volume": 264.95531357069217,
"volume_molar": 6.382392773730586,
"formula_full": "Li1 Fe8 O14 F2",
"formula_reduced": "LiFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -180.88497434,
"energy_per_atom": -7.235398973600001,
"energy_above_hull": null,
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"energy_uncorrected": -152.29497434,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.650000Z",
"spacegroup": 1
},
{
"id": "mp-1375060",
"created_at": "2022-09-04T14:39:59.840223Z",
"structure_string": "Ca1 La2 Mn2 Fe2 O12\n1.0\n5.452229 0.000000 0.000000\n0.026054 5.480216 0.000000\n0.007942 0.024969 7.716009\nCa La Mn Fe O\n1 2 2 2 12\ndirect\n0.025724 0.000312 0.250036 Ca\n0.983460 0.993905 0.749103 La\n0.522705 0.494895 0.250682 La\n0.499068 0.999008 0.503621 Mn\n0.004818 0.496181 0.996093 Mn\n0.499147 0.001204 0.994645 Fe\n0.007647 0.496229 0.504998 Fe\n0.987397 0.560118 0.247860 O\n0.781929 0.224651 0.034479 O\n0.776537 0.218733 0.465892 O\n0.739801 0.732126 0.974843 O\n0.731477 0.735831 0.525979 O\n0.499610 0.054499 0.746676 O\n0.501504 0.941433 0.251869 O\n0.268133 0.260558 0.457121 O\n0.265044 0.268243 0.044245 O\n0.218241 0.786085 0.514687 O\n0.212154 0.783113 0.984325 O\n0.009956 0.442475 0.752663 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ca",
"La",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-Mn-O",
"density": 5.268269253401182,
"density_atomic": 0.08241174511571014,
"volume": 230.54966222742965,
"volume_molar": 7.307381674231771,
"formula_full": "Ca1 La2 Mn2 Fe2 O12",
"formula_reduced": "CaLa2Mn2(FeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -151.70413402999998,
"energy_per_atom": -7.984428106842104,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -135.61213403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9986935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.418000Z",
"spacegroup": 1
},
{
"id": "mp-752534",
"created_at": "2022-09-04T14:39:59.904847Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.172636 0.000000 0.000000\n2.573755 4.493714 0.000000\n0.630809 0.268380 9.208443\nLi Co Si O\n2 2 2 8\ndirect\n0.978719 0.017537 0.188779 Li\n0.021236 0.001599 0.684548 Li\n0.657101 0.677499 0.132817 Co\n0.358448 0.329069 0.632439 Co\n0.683527 0.657050 0.765953 Si\n0.311219 0.340407 0.266618 Si\n0.390980 0.972631 0.719488 O\n0.988883 0.652334 0.698418 O\n0.695562 0.620247 0.942682 O\n0.323136 0.639563 0.205523 O\n0.663325 0.377037 0.701770 O\n0.334099 0.306884 0.442798 O\n0.996979 0.365299 0.222811 O\n0.596787 0.042543 0.194176 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.450841526278117,
"density_atomic": 0.06540703840085635,
"volume": 214.0442426730745,
"volume_molar": 9.207175416034666,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -100.78471409,
"energy_per_atom": -7.198908149285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -92.01271409,
"band_gap": 1.071,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.99998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.576000Z",
"spacegroup": 1
},
{
"id": "mp-676121",
"created_at": "2022-09-04T14:39:59.956647Z",
"structure_string": "Ag6 S2 I2\n1.0\n4.319690 0.000000 0.000000\n0.009313 4.732139 0.000000\n0.676556 0.077937 13.261198\nAg S I\n6 2 2\ndirect\n0.777606 0.448159 0.067256 Ag\n0.603943 0.943973 0.174344 Ag\n0.931039 0.515986 0.640338 Ag\n0.510401 0.806232 0.908946 Ag\n0.451152 0.976778 0.676063 Ag\n0.904014 0.296477 0.853540 Ag\n0.406232 0.486460 0.764913 S\n0.960842 0.962016 0.005592 S\n0.387208 0.446587 0.265220 I\n0.967561 0.017333 0.518788 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ag",
"S",
"I"
],
"chemical_system": "Ag-I-S",
"density": 5.912215314641317,
"density_atomic": 0.03688987354884376,
"volume": 271.07710159969986,
"volume_molar": 16.32464462646214,
"formula_full": "Ag6 S2 I2",
"formula_reduced": "Ag3SI",
"formula_anonymous": "ABC3",
"energy": -30.91394415,
"energy_per_atom": -3.091394415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -29.14994415,
"band_gap": 0.4407000000000001,
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"total_magnetization": 0.0005631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.405000Z",
"spacegroup": 1
},
{
"id": "mp-1365538",
"created_at": "2022-09-04T14:40:00.267369Z",
"structure_string": "Ca1 Fe18 O26\n1.0\n5.261938 0.000000 0.000000\n-1.714846 5.747768 0.000000\n-2.455563 -0.732655 17.303587\nCa Fe O\n1 18 26\ndirect\n0.584584 0.392929 0.770694 Ca\n0.994554 0.749699 0.499999 Fe\n0.007552 0.251903 0.500148 Fe\n0.715510 0.679903 0.959464 Fe\n0.707894 0.175937 0.958250 Fe\n0.288514 0.821747 0.042504 Fe\n0.291811 0.322848 0.044305 Fe\n0.505727 0.628143 0.582567 Fe\n0.503353 0.123443 0.582954 Fe\n0.498268 0.875794 0.415998 Fe\n0.499886 0.373635 0.417737 Fe\n0.149321 0.538945 0.876590 Fe\n0.111638 0.024866 0.869808 Fe\n0.869862 0.967785 0.133520 Fe\n0.875011 0.469710 0.134772 Fe\n0.043249 0.512519 0.671339 Fe\n0.007684 0.001924 0.675693 Fe\n0.981308 0.995610 0.322605 Fe\n0.979868 0.495233 0.324199 Fe\n0.013439 0.014070 0.996492 O\n0.023598 0.497273 0.997720 O\n0.228417 0.545615 0.773760 O\n0.227619 0.062233 0.771973 O\n0.766114 0.941399 0.228667 O\n0.768303 0.442522 0.229401 O\n0.405257 0.862473 0.932080 O\n0.412746 0.342150 0.928258 O\n0.578814 0.644607 0.068183 O\n0.582974 0.146699 0.066612 O\n0.870613 0.705485 0.860399 O\n0.862634 0.224313 0.862788 O\n0.120349 0.782273 0.132964 O\n0.120288 0.279302 0.134854 O\n0.769678 0.681487 0.680206 O\n0.769786 0.204260 0.678785 O\n0.230032 0.807447 0.326203 O\n0.230533 0.308408 0.329202 O\n0.204329 0.802724 0.608481 O\n0.221037 0.304039 0.615261 O\n0.763428 0.692278 0.390913 O\n0.756004 0.189841 0.389665 O\n0.744564 0.927574 0.526246 O\n0.738552 0.444349 0.524181 O\n0.271483 0.579268 0.467274 O\n0.276931 0.058601 0.468060 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.636595201184277,
"density_atomic": 0.08598672657640494,
"volume": 523.3365868395339,
"volume_molar": 7.003570201790303,
"formula_full": "Ca1 Fe18 O26",
"formula_reduced": "Ca(Fe9O13)2",
"formula_anonymous": "AB18C26",
"energy": -354.01021534999995,
"energy_per_atom": -7.8668936744444435,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -295.54021535,
"band_gap": 0.9447,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.457000Z",
"spacegroup": 1
},
{
"id": "mp-1175221",
"created_at": "2022-09-04T14:40:00.478879Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.160036 0.000000 0.000000\n-0.028260 5.806040 0.000000\n-2.393421 -1.337075 7.187914\nLi Mn Co O\n7 4 1 12\ndirect\n0.509928 0.253973 0.997288 Li\n0.154560 0.419157 0.682306 Li\n0.842840 0.576110 0.320944 Li\n0.490197 0.740596 0.997429 Li\n0.160803 0.922244 0.670739 Li\n0.838966 0.080226 0.329191 Li\n0.992876 0.495758 0.996650 Li\n0.998857 0.002175 0.998569 Mn\n0.336977 0.332572 0.328891 Mn\n0.660057 0.669164 0.672283 Mn\n0.343114 0.832051 0.330782 Mn\n0.659914 0.168988 0.667837 Co\n0.949149 0.280119 0.170078 O\n0.572574 0.455864 0.812901 O\n0.276199 0.646356 0.503324 O\n0.970558 0.803490 0.180756 O\n0.573796 0.951848 0.814624 O\n0.282991 0.121256 0.490262 O\n0.036868 0.196406 0.823815 O\n0.730728 0.385773 0.515342 O\n0.426561 0.549263 0.187668 O\n0.034001 0.716494 0.824810 O\n0.722250 0.880305 0.509626 O\n0.435236 0.019810 0.173887 O\n",
"nsites": 24,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.004079274403854,
"density_atomic": 0.11144885583975467,
"volume": 215.34541399427283,
"volume_molar": 5.403501646224937,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.68180866,
"energy_per_atom": -6.903408694166667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:43.212000Z",
"spacegroup": 1
},
{
"id": "mp-1398433",
"created_at": "2022-09-04T14:40:00.841871Z",
"structure_string": "Si4 O8\n1.0\n4.933881 0.000000 0.000000\n-1.573276 6.595480 0.000000\n-0.775173 -3.477331 6.030780\nSi O\n4 8\ndirect\n0.103746 0.050927 0.526475 Si\n0.955514 0.799165 0.241660 Si\n0.689979 0.110903 0.752773 Si\n0.443444 0.496903 0.372893 Si\n0.609522 0.377139 0.640733 O\n0.972614 0.864953 0.434207 O\n0.889839 0.027004 0.002960 O\n0.693821 0.599903 0.238056 O\n0.854278 0.096662 0.597658 O\n0.379175 0.955476 0.744052 O\n0.261254 0.708098 0.292644 O\n0.223767 0.289614 0.333639 O\n",
"nsites": 12,
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],
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"density": 2.0335812571571275,
"density_atomic": 0.06114665186278335,
"volume": 196.24950237551354,
"volume_molar": 9.848684394877477,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -44.551637760000006,
"energy_per_atom": -3.7126364800000005,
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"updated_at": "2021-11-28T01:34:44.319000Z",
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{
"id": "mp-674374",
"created_at": "2022-09-04T14:40:00.842819Z",
"structure_string": "In11 Sb3 O24\n1.0\n8.174446 0.000000 0.000000\n2.529004 7.804710 0.000000\n2.554354 1.928537 7.596123\nIn Sb O\n11 3 24\ndirect\n0.390529 0.918272 0.220045 In\n0.713689 0.890684 0.425535 In\n0.423451 0.719211 0.891380 In\n0.072556 0.789588 0.606980 In\n0.887582 0.422327 0.712470 In\n0.781652 0.611510 0.079216 In\n0.109397 0.579083 0.288679 In\n0.926243 0.212217 0.390680 In\n0.586302 0.283927 0.108000 In\n0.287534 0.108932 0.569023 In\n0.609165 0.077791 0.781669 In\n0.000979 0.998163 0.002527 Sb\n0.500072 0.495663 0.499923 Sb\n0.211175 0.394589 0.928895 Sb\n0.129339 0.922418 0.779094 O\n0.582700 0.718997 0.375446 O\n0.502049 0.915700 0.671138 O\n0.221824 0.864389 0.087418 O\n0.825662 0.997111 0.583241 O\n0.916490 0.672724 0.508952 O\n0.581888 0.834644 0.998262 O\n0.675562 0.508618 0.916365 O\n0.279835 0.632099 0.415339 O\n0.013061 0.578504 0.830321 O\n0.634801 0.416041 0.277270 O\n0.916726 0.772488 0.134216 O\n0.089063 0.232388 0.876305 O\n0.363555 0.565682 0.735307 O\n0.015948 0.404743 0.157422 O\n0.720309 0.365464 0.584064 O\n0.315508 0.496289 0.074228 O\n0.402650 0.187546 0.994787 O\n0.081157 0.327919 0.493966 O\n0.174667 0.002619 0.416404 O\n0.780814 0.136235 0.913092 O\n0.497815 0.083727 0.318348 O\n0.409824 0.277752 0.633801 O\n0.868426 0.083946 0.220188 O\n",
"nsites": 38,
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"elements": [
"In",
"Sb",
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],
"chemical_system": "In-O-Sb",
"density": 6.894882674400057,
"density_atomic": 0.07841091257250377,
"volume": 484.62642192644756,
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"formula_full": "In11 Sb3 O24",
"formula_reduced": "In11(SbO8)3",
"formula_anonymous": "A3B11C24",
"energy": -235.92767912,
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"updated_at": "2021-11-28T01:34:45.301000Z",
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},
{
"id": "mp-1244912",
"created_at": "2022-09-04T14:40:00.842866Z",
"structure_string": "Cr32 O48\n1.0\n9.933175 -0.169992 -0.233758\n-0.166339 9.065365 -0.084704\n-0.238449 -0.086122 10.481749\nCr O\n32 48\ndirect\n0.548483 0.468956 0.518247 Cr\n0.523827 0.116952 0.645392 Cr\n0.723149 0.094204 0.916307 Cr\n0.270971 0.973476 0.443173 Cr\n0.505750 0.328674 0.094846 Cr\n0.868923 0.871650 0.166226 Cr\n0.409751 0.958969 0.871607 Cr\n0.943680 0.729224 0.404002 Cr\n0.357449 0.738545 0.643628 Cr\n0.677524 0.660583 0.056541 Cr\n0.891839 0.597617 0.624475 Cr\n0.188134 0.412409 0.065725 Cr\n0.626009 0.824681 0.375941 Cr\n0.826643 0.346180 0.064847 Cr\n0.939860 0.890744 0.898281 Cr\n0.889967 0.196779 0.738797 Cr\n0.666616 0.753109 0.720923 Cr\n0.067251 0.508055 0.847473 Cr\n0.841924 0.995390 0.521269 Cr\n0.401002 0.617618 0.921908 Cr\n0.303487 0.912277 0.139030 Cr\n0.090425 0.865785 0.679064 Cr\n0.143624 0.113756 0.964711 Cr\n0.766857 0.421521 0.323716 Cr\n0.616679 0.422680 0.797188 Cr\n0.328989 0.335730 0.763933 Cr\n0.077231 0.690712 0.088342 Cr\n0.045436 0.346290 0.537941 Cr\n0.308076 0.296182 0.326771 Cr\n0.361490 0.625333 0.323134 Cr\n0.031975 0.147448 0.267966 Cr\n0.554205 0.121655 0.363844 Cr\n0.205160 0.334452 0.623869 O\n0.384145 0.129895 0.763598 O\n0.985099 0.708506 0.786142 O\n0.860005 0.021606 0.034022 O\n0.959650 0.415283 0.704104 O\n0.907971 0.966654 0.345981 O\n0.058037 0.036536 0.802861 O\n0.003186 0.482870 0.033204 O\n0.649135 0.007700 0.498100 O\n0.812912 0.975516 0.762368 O\n0.107151 0.905083 0.044850 O\n0.126571 0.990628 0.536080 O\n0.457547 0.219630 0.238833 O\n0.133917 0.223555 0.128123 O\n0.327919 0.785018 0.464377 O\n0.208928 0.597654 0.966772 O\n0.404947 0.801238 0.008403 O\n0.967460 0.700812 0.234113 O\n0.553381 0.631123 0.395236 O\n0.681597 0.212271 0.762224 O\n0.872667 0.284314 0.237088 O\n0.659998 0.222808 0.041342 O\n0.349929 0.566697 0.745948 O\n0.880051 0.257819 0.913808 O\n0.795678 0.777173 0.529568 O\n0.365610 0.460153 0.440448 O\n0.057011 0.700383 0.555749 O\n0.257861 0.841203 0.764287 O\n0.175421 0.321833 0.891376 O\n0.497265 0.341667 0.657448 O\n0.485887 0.931434 0.286189 O\n0.597430 0.957524 0.922316 O\n0.867526 0.743134 0.011333 O\n0.330048 0.073911 0.010353 O\n0.709649 0.770919 0.220114 O\n0.235944 0.722090 0.211792 O\n0.460191 0.400211 0.920226 O\n0.340677 0.448144 0.189921 O\n0.207252 0.027305 0.284108 O\n0.119880 0.296759 0.374868 O\n0.667566 0.461221 0.151877 O\n0.897720 0.507329 0.449770 O\n0.604072 0.627525 0.872441 O\n0.644212 0.317908 0.428629 O\n0.501701 0.884201 0.693965 O\n0.701720 0.537119 0.657106 O\n0.905836 0.188245 0.554551 O\n0.401633 0.125910 0.478409 O\n",
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"elements": [
"Cr",
"O"
],
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"density_atomic": 0.08483760042524446,
"volume": 942.9781087513529,
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"formula_full": "Cr32 O48",
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"updated_at": "2021-11-28T01:34:56.533000Z",
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},
{
"id": "mp-1247706",
"created_at": "2022-09-04T14:40:00.820442Z",
"structure_string": "Ca32 Mn32 O92\n1.0\n10.909971 -0.005931 -0.027367\n-0.008158 15.266997 -0.014364\n-0.026986 -0.010208 10.718201\nCa Mn O\n32 32 92\ndirect\n0.021277 0.123361 0.500817 Ca\n0.019615 0.117549 0.989594 Ca\n0.023008 0.625608 0.495303 Ca\n0.023413 0.626356 0.994454 Ca\n0.527291 0.129946 0.507525 Ca\n0.532488 0.122094 0.976804 Ca\n0.524224 0.624800 0.496174 Ca\n0.522800 0.625917 0.994142 Ca\n0.485976 0.383060 0.997035 Ca\n0.476968 0.381283 0.510196 Ca\n0.478803 0.870982 0.997490 Ca\n0.479153 0.866372 0.514019 Ca\n0.968572 0.382276 0.999583 Ca\n0.975607 0.376846 0.503574 Ca\n0.976280 0.873169 0.004705 Ca\n0.973626 0.873056 0.505429 Ca\n0.228849 0.390153 0.256618 Ca\n0.225306 0.378761 0.743339 Ca\n0.224679 0.872900 0.242758 Ca\n0.227457 0.874076 0.748162 Ca\n0.732143 0.381050 0.244508 Ca\n0.726447 0.377624 0.745329 Ca\n0.732744 0.868234 0.244512 Ca\n0.726986 0.873202 0.746302 Ca\n0.245584 0.119961 0.256836 Ca\n0.272704 0.122016 0.745220 Ca\n0.272275 0.626706 0.255859 Ca\n0.272715 0.625448 0.755620 Ca\n0.781220 0.120998 0.256418 Ca\n0.775345 0.123705 0.755410 Ca\n0.773201 0.625360 0.255427 Ca\n0.773198 0.625412 0.754630 Ca\n0.999494 0.997961 0.249176 Mn\n0.996676 0.997702 0.750746 Mn\n0.999302 0.501128 0.248826 Mn\n0.999830 0.500514 0.749493 Mn\n0.510112 0.986680 0.241399 Mn\n0.500700 0.998917 0.748723 Mn\n0.499591 0.503058 0.250511 Mn\n0.500305 0.501496 0.749554 Mn\n0.251457 0.001909 0.000676 Mn\n0.240135 0.995102 0.506318 Mn\n0.249625 0.501767 0.001938 Mn\n0.250128 0.501719 0.502212 Mn\n0.751786 0.000033 0.997684 Mn\n0.748610 0.000016 0.500532 Mn\n0.748794 0.501921 0.999867 Mn\n0.750479 0.499857 0.499492 Mn\n0.257487 0.246739 0.973572 Mn\n0.249859 0.250010 0.497162 Mn\n0.249905 0.750066 0.000466 Mn\n0.250144 0.750113 0.499557 Mn\n0.750736 0.249268 0.999129 Mn\n0.752763 0.248911 0.505306 Mn\n0.749669 0.749922 0.999655 Mn\n0.750312 0.749104 0.500272 Mn\n0.993554 0.250516 0.257668 Mn\n0.996957 0.249869 0.747672 Mn\n0.999862 0.749444 0.249729 Mn\n0.000247 0.749786 0.749713 Mn\n0.517170 0.256730 0.263648 Mn\n0.502899 0.251511 0.747130 Mn\n0.498937 0.748103 0.250927 Mn\n0.500266 0.748687 0.750899 Mn\n0.103628 0.268226 0.599037 O\n0.103823 0.770543 0.104174 O\n0.105336 0.771998 0.602730 O\n0.587157 0.260146 0.104709 O\n0.598368 0.268910 0.600027 O\n0.605124 0.772798 0.105371 O\n0.607463 0.767772 0.605882 O\n0.394397 0.212928 0.367648 O\n0.407315 0.231133 0.898945 O\n0.396249 0.727284 0.397716 O\n0.396493 0.730129 0.896444 O\n0.893091 0.228097 0.405284 O\n0.896478 0.229966 0.900804 O\n0.895663 0.729865 0.397133 O\n0.895571 0.729399 0.896724 O\n0.150916 0.237951 0.340179 O\n0.136160 0.227673 0.854340 O\n0.146130 0.730289 0.352271 O\n0.146109 0.729875 0.852763 O\n0.651822 0.221538 0.355327 O\n0.648237 0.228407 0.852423 O\n0.646792 0.729113 0.353070 O\n0.645881 0.729182 0.854392 O\n0.352987 0.268985 0.645429 O\n0.355660 0.771943 0.146775 O\n0.354751 0.770952 0.646507 O\n0.858827 0.273512 0.143425 O\n0.849733 0.272118 0.649243 O\n0.855237 0.769849 0.146297 O\n0.854937 0.771094 0.646059 O\n0.356982 0.480669 0.144809 O\n0.354799 0.479456 0.646669 O\n0.356014 0.996620 0.163833 O\n0.357820 0.979737 0.639950 O\n0.854868 0.479755 0.145467 O\n0.854656 0.479061 0.646018 O\n0.852579 0.980604 0.149444 O\n0.849353 0.978599 0.647572 O\n0.143829 0.015092 0.356292 O\n0.146491 0.023855 0.857139 O\n0.147353 0.519378 0.352185 O\n0.147727 0.517666 0.852973 O\n0.625955 0.030219 0.355553 O\n0.646879 0.021396 0.850781 O\n0.646652 0.519503 0.352208 O\n0.645923 0.520583 0.853421 O\n0.394443 0.021073 0.896149 O\n0.395077 0.521202 0.396844 O\n0.396393 0.517062 0.897359 O\n0.892361 0.022659 0.394899 O\n0.893464 0.019133 0.896197 O\n0.897239 0.518505 0.396738 O\n0.896804 0.518786 0.898393 O\n0.104174 0.478435 0.104262 O\n0.105185 0.478721 0.603747 O\n0.105107 0.981015 0.104677 O\n0.096669 0.979240 0.609622 O\n0.606844 0.479927 0.105665 O\n0.605866 0.480574 0.603356 O\n0.604403 0.985162 0.094430 O\n0.600147 0.980881 0.598984 O\n0.014599 0.375275 0.281657 O\n0.011018 0.375402 0.787833 O\n0.009626 0.874595 0.290232 O\n0.010323 0.874227 0.791514 O\n0.497895 0.377806 0.286009 O\n0.509995 0.375620 0.785052 O\n0.507629 0.871612 0.299232 O\n0.510708 0.874697 0.786655 O\n0.488988 0.125275 0.716967 O\n0.488959 0.626547 0.208537 O\n0.488758 0.624708 0.711140 O\n0.000308 0.126811 0.208635 O\n0.988124 0.124461 0.711783 O\n0.989156 0.624767 0.209622 O\n0.989397 0.624964 0.710514 O\n0.241647 0.137373 0.047554 O\n0.248611 0.122334 0.527046 O\n0.239441 0.624100 0.039823 O\n0.238525 0.625485 0.540226 O\n0.740752 0.125680 0.041915 O\n0.739876 0.124492 0.543928 O\n0.739028 0.625527 0.040146 O\n0.740252 0.624753 0.539277 O\n0.265368 0.374424 0.463872 O\n0.257712 0.367061 0.988125 O\n0.266901 0.875772 0.457328 O\n0.263113 0.877536 0.966211 O\n0.757489 0.374295 0.459347 O\n0.753173 0.374892 0.962240 O\n0.758101 0.876188 0.458064 O\n0.759615 0.875072 0.961195 O\n",
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"formula_full": "Ca32 Mn32 O92",
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{
"id": "mp-694974",
"created_at": "2022-09-04T14:40:00.539570Z",
"structure_string": "Li7 Mn16 O32\n1.0\n8.389963 0.000000 0.000000\n-0.008821 8.546720 0.000000\n-4.161958 -4.225566 8.267335\nLi Mn O\n7 16 32\ndirect\n0.182859 0.183363 0.129068 Li\n0.069742 0.570269 0.376062 Li\n0.431433 0.935897 0.623910 Li\n0.312875 0.313686 0.872696 Li\n0.685697 0.684226 0.128929 Li\n0.935681 0.430674 0.622304 Li\n0.816472 0.817065 0.873798 Li\n0.131672 0.880579 0.754942 Mn\n0.748921 0.751056 0.500108 Mn\n0.368305 0.624803 0.252076 Mn\n0.626277 0.377840 0.250667 Mn\n0.751119 0.247543 0.996098 Mn\n0.997195 0.497606 0.994281 Mn\n0.621667 0.368531 0.742887 Mn\n0.873467 0.121727 0.743696 Mn\n0.003422 0.993046 0.499009 Mn\n0.877154 0.126661 0.250049 Mn\n0.252591 0.245799 0.501099 Mn\n0.123899 0.870931 0.250212 Mn\n0.254803 0.754314 0.005885 Mn\n0.503058 0.006882 0.003436 Mn\n0.378045 0.627715 0.756081 Mn\n0.490600 0.505891 0.500924 Mn\n0.373465 0.889970 0.774541 O\n0.483650 0.724002 0.484008 O\n0.722232 0.514940 0.491542 O\n0.371489 0.405883 0.267497 O\n0.602278 0.613031 0.258255 O\n0.521211 0.239286 0.008668 O\n0.867468 0.363858 0.221675 O\n0.737229 0.022932 0.005509 O\n0.750511 0.468352 0.979747 O\n0.642928 0.142689 0.753605 O\n0.970237 0.236276 0.976844 O\n0.864259 0.360908 0.758297 O\n0.885787 0.892322 0.740370 O\n0.777036 0.985264 0.510687 O\n0.096466 0.123424 0.734041 O\n0.014946 0.779741 0.520835 O\n0.007867 0.218677 0.487840 O\n0.901754 0.874964 0.264152 O\n0.223799 0.985094 0.481254 O\n0.118068 0.105251 0.262625 O\n0.125959 0.632212 0.229755 O\n0.351742 0.848173 0.240016 O\n0.029393 0.760719 0.015291 O\n0.247554 0.527796 0.014728 O\n0.265817 0.980739 0.996661 O\n0.152292 0.636049 0.774423 O\n0.485812 0.769386 0.995719 O\n0.392305 0.363275 0.736268 O\n0.273669 0.510394 0.522063 O\n0.610195 0.598988 0.740239 O\n0.492684 0.283138 0.512428 O\n0.640445 0.143661 0.237199 O\n",
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{
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"structure_string": "Na1 Al3 Fe6 S2 O38\n1.0\n4.386705 2.457306 11.874838\n-4.424255 2.403917 11.890079\n-0.066344 -5.106278 11.926183\nNa Al Fe S O\n1 3 6 2 38\ndirect\n0.000948 0.992466 0.005393 Na\n0.833714 0.832552 0.832931 Al\n0.165305 0.168964 0.167743 Al\n0.501818 0.498608 0.498892 Al\n0.498230 0.166117 0.832547 Fe\n0.168313 0.835158 0.499750 Fe\n0.832907 0.501890 0.165702 Fe\n0.500166 0.831308 0.166676 Fe\n0.834123 0.162241 0.502584 Fe\n0.169013 0.498862 0.835315 Fe\n0.305969 0.299419 0.299227 S\n0.700471 0.696352 0.699025 S\n0.648750 0.664353 0.656863 O\n0.342270 0.340143 0.348250 O\n0.404491 0.104584 0.352455 O\n0.108394 0.360024 0.403845 O\n0.362104 0.401647 0.102420 O\n0.596288 0.895202 0.638180 O\n0.895592 0.641288 0.598375 O\n0.648263 0.594509 0.894682 O\n0.297142 0.975946 0.308168 O\n0.969533 0.305571 0.305367 O\n0.295013 0.312575 0.975229 O\n0.706786 0.020666 0.688695 O\n0.032209 0.694966 0.696480 O\n0.705162 0.686545 0.025693 O\n0.962227 0.978641 0.642474 O\n0.964578 0.643427 0.975151 O\n0.637868 0.968405 0.971064 O\n0.025032 0.032888 0.361830 O\n0.025121 0.362050 0.033118 O\n0.354542 0.035537 0.028796 O\n0.640818 0.302291 0.635576 O\n0.312446 0.633866 0.635541 O\n0.644590 0.630932 0.305481 O\n0.371327 0.690644 0.357221 O\n0.696103 0.359965 0.363064 O\n0.365607 0.360510 0.692283 O\n0.745599 0.314267 0.775676 O\n0.308200 0.777595 0.744934 O\n0.774669 0.744958 0.306877 O\n0.254936 0.692327 0.222602 O\n0.681041 0.234426 0.248590 O\n0.215930 0.256856 0.694157 O\n0.892308 0.188405 0.776223 O\n0.189689 0.766709 0.897103 O\n0.773754 0.895094 0.181854 O\n0.103643 0.810952 0.231602 O\n0.810222 0.234222 0.102867 O\n0.226681 0.103077 0.815431 O\n",
"nsites": 50,
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],
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"formula_full": "Na1 Al3 Fe6 S2 O38",
"formula_reduced": "NaAl3Fe6(SO19)2",
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"energy": -307.80398777,
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}
]
}