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{
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{
"id": "mp-1198632",
"created_at": "2022-09-04T14:46:59.780088Z",
"structure_string": "Gd4 Zn34\n1.0\n0.000000 0.000000 -8.697675\n-4.541241 -7.864972 0.000000\n-4.541241 7.864972 0.000000\nGd Zn\n4 34\ndirect\n0.250000 0.000158 0.999842 Gd\n0.750000 0.999842 0.000158 Gd\n0.750000 0.666791 0.333209 Gd\n0.250000 0.333209 0.666791 Gd\n0.098143 0.666663 0.333337 Zn\n0.901857 0.333337 0.666663 Zn\n0.598143 0.333337 0.666663 Zn\n0.401857 0.666663 0.333337 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.250000 0.670770 0.034975 Zn\n0.250000 0.364710 0.330004 Zn\n0.250000 0.965329 0.635730 Zn\n0.250000 0.364270 0.034671 Zn\n0.250000 0.965025 0.329230 Zn\n0.250000 0.669996 0.635290 Zn\n0.750000 0.329230 0.965025 Zn\n0.750000 0.635290 0.669996 Zn\n0.750000 0.034671 0.364270 Zn\n0.750000 0.635730 0.965329 Zn\n0.750000 0.034975 0.670770 Zn\n0.750000 0.330004 0.364710 Zn\n0.982479 0.838048 0.675972 Zn\n0.982616 0.838119 0.161881 Zn\n0.982479 0.324028 0.161952 Zn\n0.017521 0.161952 0.324028 Zn\n0.017384 0.161881 0.838119 Zn\n0.017521 0.675972 0.838048 Zn\n0.482479 0.161952 0.324028 Zn\n0.482616 0.161881 0.838119 Zn\n0.482479 0.675972 0.838048 Zn\n0.517521 0.838048 0.675972 Zn\n0.517384 0.838119 0.161881 Zn\n0.517521 0.324028 0.161952 Zn\n",
"nsites": 38,
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"elements": [
"Gd",
"Zn"
],
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"density": 7.6248561991877235,
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"volume": 621.3050767884922,
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"formula_full": "Gd4 Zn34",
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"updated_at": "2021-11-28T01:37:47.150000Z",
"spacegroup": 194
},
{
"id": "mp-561412",
"created_at": "2022-09-04T14:46:59.782958Z",
"structure_string": "Ca3 C3 O9\n1.0\n2.505038 4.374337 0.000000\n-2.505038 4.374337 0.000000\n0.000000 0.113520 8.743841\nCa C O\n3 3 9\ndirect\n0.346799 0.323097 0.334487 Ca\n0.016797 0.983203 0.000000 Ca\n0.676903 0.653201 0.665513 Ca\n0.689362 0.650621 0.169164 C\n0.349379 0.310638 0.830836 C\n0.008698 0.991302 0.500000 C\n0.609142 0.051318 0.834051 O\n0.092197 0.309849 0.826331 O\n0.347706 0.569202 0.832542 O\n0.430798 0.652294 0.167458 O\n0.009424 0.733259 0.499902 O\n0.266741 0.990576 0.500098 O\n0.690151 0.907803 0.173669 O\n0.948682 0.390858 0.165949 O\n0.749220 0.250780 0.500000 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 2.601889128148362,
"density_atomic": 0.07827669044119644,
"volume": 191.62792800071696,
"volume_molar": 7.69340237311642,
"formula_full": "Ca3 C3 O9",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -118.4466022,
"energy_per_atom": -7.8964401466666665,
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"updated_at": "2021-11-28T01:37:50.415000Z",
"spacegroup": 5
},
{
"id": "mp-669713",
"created_at": "2022-09-04T14:46:58.420313Z",
"structure_string": "Gd4 Ni14\n1.0\n4.846220 -0.000331 11.356399\n2.321557 4.253965 11.356399\n-0.000557 -0.000331 12.347212\nGd Ni\n4 14\ndirect\n0.949114 0.949114 0.949114 Gd\n0.147271 0.147271 0.147271 Gd\n0.050886 0.050886 0.050886 Gd\n0.852729 0.852729 0.852729 Gd\n0.721563 0.721563 0.721563 Ni\n0.387897 0.387897 0.387897 Ni\n0.109725 0.609742 0.609742 Ni\n0.609742 0.109725 0.609742 Ni\n0.390258 0.390258 0.890275 Ni\n0.612103 0.612103 0.612103 Ni\n0.500000 0.000000 0.500000 Ni\n0.890275 0.390258 0.390258 Ni\n0.500000 0.500000 0.500000 Ni\n0.390258 0.890275 0.390258 Ni\n0.278437 0.278437 0.278437 Ni\n0.609742 0.609742 0.109725 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 18,
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"elements": [
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"Ni"
],
"chemical_system": "Gd-Ni",
"density": 9.46203945182014,
"density_atomic": 0.0707014426996911,
"volume": 254.59169307840224,
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"formula_full": "Gd4 Ni14",
"formula_reduced": "Gd2Ni7",
"formula_anonymous": "A2B7",
"energy": -143.88382354,
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"updated_at": "2021-11-28T01:37:49.677000Z",
"spacegroup": 166
},
{
"id": "mp-571567",
"created_at": "2022-09-04T14:47:02.297480Z",
"structure_string": "Cd8 I16\n1.0\n2.169187 -3.757142 0.000000\n2.169187 3.757142 0.000000\n0.000000 0.000000 65.078548\nCd I\n8 16\ndirect\n0.000000 0.000000 0.156336 Cd\n0.333333 0.666667 0.281390 Cd\n0.333333 0.666667 0.031439 Cd\n0.000000 0.000000 0.781262 Cd\n0.000000 0.000000 0.656319 Cd\n0.000000 0.000000 0.406246 Cd\n0.333333 0.666667 0.906432 Cd\n0.666667 0.333333 0.531260 Cd\n0.333333 0.666667 0.629925 I\n0.666667 0.333333 0.182730 I\n0.333333 0.666667 0.754869 I\n0.666667 0.333333 0.432643 I\n0.666667 0.333333 0.807652 I\n0.000000 0.000000 0.557655 I\n0.666667 0.333333 0.682717 I\n0.666667 0.333333 0.307772 I\n0.666667 0.333333 0.932819 I\n0.000000 0.000000 0.005035 I\n0.333333 0.666667 0.379849 I\n0.333333 0.666667 0.129938 I\n0.000000 0.000000 0.880029 I\n0.333333 0.666667 0.504864 I\n0.000000 0.000000 0.254986 I\n0.666667 0.333333 0.057831 I\n",
"nsites": 24,
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"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 4.586259442238048,
"density_atomic": 0.022625010478059596,
"volume": 1060.772989399222,
"volume_molar": 26.617184402367098,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -51.899651180000006,
"energy_per_atom": -2.1624854658333335,
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"energy_uncorrected": -45.83565118,
"band_gap": 2.3996,
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"total_magnetization": 7.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.778000Z",
"spacegroup": 156
},
{
"id": "mp-28917",
"created_at": "2022-09-04T14:47:02.428087Z",
"structure_string": "Ba4 Ti26 O44\n1.0\n5.040117 -5.857483 0.000000\n5.040117 5.857483 0.000000\n0.000000 0.000000 14.228652\nBa Ti O\n4 26 44\ndirect\n0.666687 0.666687 0.912254 Ba\n0.833313 0.833313 0.412254 Ba\n0.166687 0.166687 0.587746 Ba\n0.333313 0.333313 0.087746 Ba\n0.298339 0.557575 0.325942 Ti\n0.201661 0.942425 0.825942 Ti\n0.057575 0.798339 0.174058 Ti\n0.442425 0.701661 0.674058 Ti\n0.701661 0.442425 0.674058 Ti\n0.798339 0.057575 0.174058 Ti\n0.942425 0.201661 0.825942 Ti\n0.557575 0.298339 0.325942 Ti\n0.756026 0.243974 0.500000 Ti\n0.743974 0.256026 0.000000 Ti\n0.243974 0.756026 0.500000 Ti\n0.256026 0.743974 0.000000 Ti\n0.921724 0.426276 0.153182 Ti\n0.578276 0.073724 0.653182 Ti\n0.926276 0.421724 0.346818 Ti\n0.573724 0.078276 0.846818 Ti\n0.078276 0.573724 0.846818 Ti\n0.421724 0.926276 0.346818 Ti\n0.073724 0.578276 0.653182 Ti\n0.426276 0.921724 0.153182 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.832756 0.832756 0.666577 Ti\n0.667244 0.667244 0.166577 Ti\n0.332756 0.332756 0.833423 Ti\n0.167244 0.167244 0.333423 Ti\n0.971556 0.213180 0.420059 O\n0.528444 0.286820 0.920059 O\n0.713180 0.471556 0.079941 O\n0.786820 0.028444 0.579941 O\n0.028444 0.786820 0.579941 O\n0.471556 0.713180 0.079941 O\n0.286820 0.528444 0.920059 O\n0.213180 0.971556 0.420059 O\n0.125204 0.382172 0.252342 O\n0.374796 0.117828 0.752342 O\n0.882172 0.625204 0.247658 O\n0.617828 0.874796 0.747658 O\n0.874796 0.617828 0.747658 O\n0.625204 0.882172 0.247658 O\n0.117828 0.374796 0.752342 O\n0.382172 0.125204 0.252342 O\n0.657750 0.657750 0.594229 O\n0.842250 0.842250 0.094229 O\n0.157750 0.157750 0.905771 O\n0.342250 0.342250 0.405771 O\n0.964396 0.212685 0.080013 O\n0.535604 0.287315 0.580013 O\n0.712685 0.464396 0.419987 O\n0.787315 0.035604 0.919987 O\n0.035604 0.787315 0.919987 O\n0.464396 0.712685 0.419987 O\n0.287315 0.535604 0.580013 O\n0.212685 0.964396 0.080013 O\n0.770729 0.270729 0.250000 O\n0.729271 0.229271 0.750000 O\n0.598318 0.098519 0.410175 O\n0.901682 0.401481 0.910175 O\n0.598519 0.098318 0.089825 O\n0.901481 0.401682 0.589825 O\n0.401682 0.901481 0.589825 O\n0.098318 0.598519 0.089825 O\n0.401481 0.901682 0.910175 O\n0.098519 0.598318 0.410175 O\n0.004332 0.004332 0.251722 O\n0.495668 0.495668 0.751722 O\n0.504332 0.504332 0.248278 O\n0.995668 0.995668 0.748278 O\n0.270729 0.770729 0.250000 O\n0.229271 0.729271 0.750000 O\n",
"nsites": 74,
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"elements": [
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"Ti",
"O"
],
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"density": 4.9370264477138415,
"density_atomic": 0.08808182642899631,
"volume": 840.1279015217989,
"volume_molar": 6.836984431577961,
"formula_full": "Ba4 Ti26 O44",
"formula_reduced": "Ba2Ti13O22",
"formula_anonymous": "A2B13C22",
"energy": -679.76496299,
"energy_per_atom": -9.186013013378378,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:50.156000Z",
"spacegroup": 64
},
{
"id": "mp-1198523",
"created_at": "2022-09-04T14:47:02.436313Z",
"structure_string": "Mg4 C4 O24\n1.0\n5.311167 0.000000 0.000000\n0.000000 6.877910 0.000000\n0.000000 5.518712 12.119900\nMg C O\n4 4 24\ndirect\n0.911576 0.401268 0.853299 Mg\n0.588424 0.401268 0.353299 Mg\n0.088424 0.598732 0.146701 Mg\n0.411576 0.598732 0.646701 Mg\n0.858074 0.652515 0.597637 C\n0.641926 0.652515 0.097637 C\n0.141926 0.347485 0.402363 C\n0.358074 0.347485 0.902363 C\n0.035634 0.854778 0.811810 O\n0.464366 0.854778 0.311810 O\n0.964366 0.145222 0.188190 O\n0.535634 0.145222 0.688190 O\n0.911198 0.064877 0.790080 O\n0.588802 0.064877 0.290080 O\n0.088802 0.935123 0.209920 O\n0.411198 0.935123 0.709920 O\n0.589714 0.320421 0.927596 O\n0.910286 0.320421 0.427596 O\n0.410286 0.679579 0.072404 O\n0.089714 0.679579 0.572404 O\n0.778869 0.566544 0.703254 O\n0.721131 0.566544 0.203254 O\n0.221131 0.433456 0.296746 O\n0.278869 0.433456 0.796746 O\n0.177029 0.297440 0.973126 O\n0.322971 0.297440 0.473126 O\n0.822971 0.702560 0.026874 O\n0.677029 0.702560 0.526874 O\n0.712529 0.132359 0.177695 O\n0.787471 0.132359 0.677695 O\n0.287471 0.867641 0.822305 O\n0.212529 0.867641 0.322305 O\n",
"nsites": 32,
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"elements": [
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"C",
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],
"chemical_system": "C-Mg-O",
"density": 1.985012147577026,
"density_atomic": 0.07227772859564498,
"volume": 442.73665791329427,
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"formula_full": "Mg4 C4 O24",
"formula_reduced": "MgCO6",
"formula_anonymous": "ABC6",
"energy": -197.37690002,
"energy_per_atom": -6.168028125625,
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"band_gap": 1.9396,
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"updated_at": "2021-11-28T01:37:53.252000Z",
"spacegroup": 14
},
{
"id": "mp-1190185",
"created_at": "2022-09-04T14:46:59.769539Z",
"structure_string": "Rb2 Pr2 Nb4 O14\n1.0\n-2.772950 2.786422 11.243152\n2.772950 -2.786422 11.243152\n2.772950 2.786422 -11.243152\nRb Pr Nb O\n2 2 4 14\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.229008 0.250000 0.979008 Pr\n0.770992 0.750000 0.020992 Pr\n0.354817 0.852696 0.502122 Nb\n0.645183 0.147304 0.497878 Nb\n0.850574 0.352696 0.497878 Nb\n0.149426 0.647304 0.502122 Nb\n0.224101 0.750000 0.474101 O\n0.775899 0.250000 0.525899 O\n0.429253 0.932990 0.496262 O\n0.570747 0.067010 0.503738 O\n0.936728 0.432990 0.503738 O\n0.063272 0.567010 0.496262 O\n0.581537 0.581537 0.500000 O\n0.418463 0.918463 0.000000 O\n0.581537 0.081537 0.000000 O\n0.418463 0.418463 0.500000 O\n0.083990 0.083990 0.500000 O\n0.916010 0.416010 0.000000 O\n0.083990 0.583990 0.000000 O\n0.916010 0.916010 0.500000 O\n",
"nsites": 22,
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"elements": [
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"Pr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Pr-Rb",
"density": 5.009863111247918,
"density_atomic": 0.06331194829876993,
"volume": 347.48575254992477,
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"formula_full": "Rb2 Pr2 Nb4 O14",
"formula_reduced": "RbPrNb2O7",
"formula_anonymous": "ABC2D7",
"energy": -190.42476605,
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"updated_at": "2021-11-28T01:37:48.364000Z",
"spacegroup": 74
},
{
"id": "mp-1194660",
"created_at": "2022-09-04T14:46:59.077419Z",
"structure_string": "K22 Cd4 Sb10\n1.0\n10.050016 0.000000 0.000000\n-3.675074 11.572811 0.000000\n-1.625428 -3.713329 12.345209\nK Cd Sb\n22 4 10\ndirect\n0.857832 0.574041 0.962889 K\n0.142168 0.425959 0.037111 K\n0.304885 0.893853 0.776314 K\n0.695115 0.106147 0.223686 K\n0.633374 0.166255 0.530774 K\n0.366626 0.833745 0.469226 K\n0.634786 0.673945 0.560567 K\n0.365214 0.326055 0.439433 K\n0.203370 0.557715 0.571293 K\n0.796630 0.442285 0.428707 K\n0.049766 0.705845 0.269193 K\n0.950234 0.294155 0.730807 K\n0.202594 0.078906 0.570566 K\n0.797406 0.921094 0.429434 K\n0.876245 0.094735 0.983044 K\n0.123755 0.905265 0.016956 K\n0.586751 0.227086 0.863952 K\n0.413249 0.772914 0.136048 K\n0.392441 0.247497 0.140640 K\n0.607559 0.752503 0.859360 K\n0.349544 0.411879 0.790194 K\n0.650456 0.588121 0.209806 K\n0.946210 0.958735 0.718629 Cd\n0.053790 0.041265 0.281371 Cd\n0.946140 0.624168 0.715224 Cd\n0.053860 0.375832 0.284776 Cd\n0.000960 0.765210 0.555348 Sb\n0.999040 0.234790 0.444652 Sb\n0.660850 0.456281 0.692329 Sb\n0.339150 0.543719 0.307671 Sb\n0.662936 0.973041 0.699761 Sb\n0.337064 0.026959 0.300239 Sb\n0.191961 0.147855 0.865563 Sb\n0.808039 0.852145 0.134437 Sb\n0.189711 0.631353 0.865030 Sb\n0.810289 0.368647 0.134970 Sb\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Cd",
"Sb"
],
"chemical_system": "Cd-K-Sb",
"density": 2.922941693727835,
"density_atomic": 0.025072546201448314,
"volume": 1435.833429550943,
"volume_molar": 24.018863946303675,
"formula_full": "K22 Cd4 Sb10",
"formula_reduced": "K11Cd2Sb5",
"formula_anonymous": "A2B5C11",
"energy": -86.89304468,
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"updated_at": "2021-11-28T01:37:42.427000Z",
"spacegroup": 2
},
{
"id": "mp-28435",
"created_at": "2022-09-04T14:46:59.780272Z",
"structure_string": "K4 Fe4 Cl16\n1.0\n10.740343 0.000000 0.000000\n0.000000 7.434933 0.000000\n0.000000 0.704441 9.510672\nK Fe Cl\n4 4 16\ndirect\n0.084733 0.426874 0.052958 K\n0.584733 0.573126 0.947042 K\n0.695355 0.063529 0.444023 K\n0.195355 0.936471 0.555977 K\n0.942901 0.512442 0.566927 Fe\n0.442901 0.487558 0.433073 Fe\n0.842636 0.990441 0.936261 Fe\n0.342636 0.009559 0.063739 Fe\n0.607387 0.465157 0.295528 Cl\n0.427640 0.224153 0.557588 Cl\n0.969580 0.290567 0.426488 Cl\n0.469580 0.709433 0.573512 Cl\n0.181539 0.029602 0.206475 Cl\n0.681539 0.970398 0.793525 Cl\n0.515949 0.946358 0.179962 Cl\n0.015949 0.053642 0.820038 Cl\n0.312793 0.791896 0.920245 Cl\n0.772617 0.455983 0.689994 Cl\n0.356869 0.274957 0.942172 Cl\n0.856869 0.725043 0.057828 Cl\n0.812793 0.208104 0.079755 Cl\n0.107387 0.534843 0.704472 Cl\n0.272617 0.544017 0.310006 Cl\n0.927640 0.775847 0.442412 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-K",
"density": 2.0706294388003057,
"density_atomic": 0.03160129115563068,
"volume": 759.4626397321651,
"volume_molar": 19.056628826784447,
"formula_full": "K4 Fe4 Cl16",
"formula_reduced": "KFeCl4",
"formula_anonymous": "ABC4",
"energy": -107.16812013,
"energy_per_atom": -4.4653383387500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.34412013,
"band_gap": 0.1641,
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"is_magnetic": true,
"total_magnetization": 5.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.306000Z",
"spacegroup": 4
},
{
"id": "mp-1197296",
"created_at": "2022-09-04T14:46:59.782735Z",
"structure_string": "Er12 Mn12 Sn24\n1.0\n8.979279 0.000000 0.000000\n0.000000 10.364003 0.000000\n0.000000 0.000000 11.367052\nEr Mn Sn\n12 12 24\ndirect\n0.241207 0.828208 0.452076 Er\n0.241207 0.171792 0.547924 Er\n0.758793 0.328208 0.047924 Er\n0.758793 0.671792 0.952076 Er\n0.758793 0.171792 0.547924 Er\n0.758793 0.828208 0.452076 Er\n0.241207 0.671792 0.952076 Er\n0.241207 0.328208 0.047924 Er\n0.000000 0.834816 0.178942 Er\n0.000000 0.165184 0.821058 Er\n0.000000 0.334816 0.321058 Er\n0.000000 0.665184 0.678942 Er\n0.249047 0.588797 0.250871 Mn\n0.249047 0.411203 0.749129 Mn\n0.750953 0.088797 0.249129 Mn\n0.750953 0.911203 0.750871 Mn\n0.750953 0.411203 0.749129 Mn\n0.750953 0.588797 0.250871 Mn\n0.249047 0.911203 0.750871 Mn\n0.249047 0.088797 0.249129 Mn\n0.243842 0.500000 0.500000 Mn\n0.756158 0.000000 0.000000 Mn\n0.756158 0.500000 0.500000 Mn\n0.243842 0.000000 0.000000 Mn\n0.337660 0.838344 0.180849 Sn\n0.337660 0.161656 0.819151 Sn\n0.662340 0.338344 0.319151 Sn\n0.662340 0.661656 0.680849 Sn\n0.662340 0.161656 0.819151 Sn\n0.662340 0.838344 0.180849 Sn\n0.337660 0.661656 0.680849 Sn\n0.337660 0.338344 0.319151 Sn\n0.500000 0.542489 0.123470 Sn\n0.500000 0.457511 0.876530 Sn\n0.500000 0.042489 0.376530 Sn\n0.500000 0.957511 0.623470 Sn\n0.000000 0.540552 0.122537 Sn\n0.000000 0.459448 0.877463 Sn\n0.000000 0.040552 0.377463 Sn\n0.000000 0.959448 0.622537 Sn\n0.500000 0.626822 0.405312 Sn\n0.500000 0.373178 0.594688 Sn\n0.500000 0.126822 0.094688 Sn\n0.500000 0.873178 0.905312 Sn\n0.000000 0.628288 0.397404 Sn\n0.000000 0.371712 0.602596 Sn\n0.000000 0.128288 0.102596 Sn\n0.000000 0.871712 0.897404 Sn\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Sn"
],
"chemical_system": "Er-Mn-Sn",
"density": 8.657841422893991,
"density_atomic": 0.04537581041577284,
"volume": 1057.8323463577187,
"volume_molar": 13.27169852134845,
"formula_full": "Er12 Mn12 Sn24",
"formula_reduced": "ErMnSn2",
"formula_anonymous": "ABC2",
"energy": -278.19193306,
"energy_per_atom": -5.795665272083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.19193306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.8068266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.514000Z",
"spacegroup": 55
},
{
"id": "mp-1203225",
"created_at": "2022-09-04T14:46:59.101840Z",
"structure_string": "Al4 Se6 O24\n1.0\n7.136039 -4.629553 0.000000\n7.136039 4.629553 0.000000\n4.132585 0.000000 7.434888\nAl Se O\n4 6 24\ndirect\n0.295040 0.295040 0.295040 Al\n0.795040 0.795040 0.795040 Al\n0.063770 0.063770 0.063770 Al\n0.563770 0.563770 0.563770 Al\n0.574039 0.493145 0.963983 Se\n0.463983 0.993145 0.074039 Se\n0.963983 0.574039 0.493145 Se\n0.074039 0.463983 0.993145 Se\n0.493145 0.963983 0.574039 Se\n0.993145 0.074039 0.463983 Se\n0.661217 0.982533 0.906872 O\n0.406872 0.482533 0.161217 O\n0.906872 0.661217 0.982533 O\n0.161217 0.406872 0.482533 O\n0.982533 0.906872 0.661217 O\n0.482533 0.161217 0.406872 O\n0.304378 0.063438 0.957460 O\n0.457460 0.563438 0.804378 O\n0.957460 0.304378 0.063438 O\n0.804378 0.457460 0.563438 O\n0.063438 0.957460 0.304378 O\n0.563438 0.804378 0.457460 O\n0.096374 0.430695 0.197150 O\n0.697150 0.930695 0.596374 O\n0.197150 0.096374 0.430695 O\n0.596374 0.697150 0.930695 O\n0.430695 0.197150 0.096374 O\n0.930695 0.596374 0.697150 O\n0.034487 0.131878 0.834742 O\n0.334742 0.631878 0.534487 O\n0.834742 0.034487 0.131878 O\n0.534487 0.334742 0.631878 O\n0.131878 0.834742 0.034487 O\n0.631878 0.534487 0.334742 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Al",
"Se",
"O"
],
"chemical_system": "Al-O-Se",
"density": 3.264208749378248,
"density_atomic": 0.06921149264065792,
"volume": 491.2478939953809,
"volume_molar": 8.701070487334537,
"formula_full": "Al4 Se6 O24",
"formula_reduced": "Al2(SeO4)3",
"formula_anonymous": "A2B3C12",
"energy": -200.58412808,
"energy_per_atom": -5.899533178823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.09612808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.076000Z",
"spacegroup": 161
},
{
"id": "mp-1196151",
"created_at": "2022-09-04T14:47:02.931289Z",
"structure_string": "In2 Hg14 S12 Cl10\n1.0\n7.589020 0.000000 0.000000\n-0.536744 10.763629 0.000000\n-3.754744 -4.941035 12.647150\nIn Hg S Cl\n2 14 12 10\ndirect\n0.886100 0.139378 0.323406 In\n0.113900 0.860622 0.676594 In\n0.000000 0.000000 0.000000 Hg\n0.373457 0.957367 0.227329 Hg\n0.626543 0.042633 0.772671 Hg\n0.623576 0.543715 0.772669 Hg\n0.376424 0.456285 0.227331 Hg\n0.719448 0.881414 0.434751 Hg\n0.280552 0.118586 0.565249 Hg\n0.307623 0.702856 0.938395 Hg\n0.692377 0.297144 0.061605 Hg\n0.216048 0.361919 0.939930 Hg\n0.783952 0.638081 0.060070 Hg\n0.016716 0.385994 0.660011 Hg\n0.983284 0.614006 0.339989 Hg\n0.500000 0.500000 0.500000 Hg\n0.045418 0.495251 0.850331 S\n0.954582 0.504749 0.149669 S\n0.637337 0.381258 0.610146 S\n0.362663 0.618742 0.389854 S\n0.627534 0.729285 0.929008 S\n0.372466 0.270715 0.070992 S\n0.134801 0.834559 0.063304 S\n0.865199 0.165441 0.936696 S\n0.871534 0.715707 0.490470 S\n0.128466 0.284293 0.509530 S\n0.605988 0.068586 0.394980 S\n0.394012 0.931414 0.605020 S\n0.488575 0.322669 0.832104 Cl\n0.511425 0.677331 0.167896 Cl\n0.680884 0.030102 0.136559 Cl\n0.319116 0.969898 0.863441 Cl\n0.138405 0.205354 0.252730 Cl\n0.861595 0.794646 0.747270 Cl\n0.024215 0.927415 0.327035 Cl\n0.975785 0.072585 0.672965 Cl\n0.751443 0.356501 0.335545 Cl\n0.248557 0.643499 0.664455 Cl\n",
"nsites": 38,
"nelements": 4,
"elements": [
"In",
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-In-S",
"density": 6.071313815649804,
"density_atomic": 0.03678294600631304,
"volume": 1033.0874529048892,
"volume_molar": 16.372100154692404,
"formula_full": "In2 Hg14 S12 Cl10",
"formula_reduced": "InHg7S6Cl5",
"formula_anonymous": "AB5C6D7",
"energy": -106.40978461,
"energy_per_atom": -2.800257489736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.23378461,
"band_gap": 1.4549000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006166,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.723000Z",
"spacegroup": 2
}
]
}