HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=1769",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=1767",
"results": [
{
"id": "mp-644129",
"created_at": "2022-09-04T14:39:06.953428Z",
"structure_string": "K4 Ni4 P4 H8 O20\n1.0\n5.610276 -0.000217 -0.000020\n-0.000324 8.361014 0.000434\n-0.000033 0.000523 9.541447\nK Ni P H O\n4 4 4 8 20\ndirect\n0.499981 0.457652 0.315361 K\n0.499982 0.457653 0.815387 K\n0.999981 0.542793 0.065364 K\n0.999982 0.542769 0.565369 K\n0.499657 0.017289 0.752270 Ni\n0.000039 0.982837 0.502526 Ni\n0.500049 0.017378 0.252215 Ni\n0.000293 0.982763 0.002603 Ni\n0.500031 0.791282 0.039029 P\n0.500031 0.791274 0.539008 P\n0.000033 0.208520 0.289059 P\n0.999951 0.208456 0.789129 P\n0.640338 0.191062 0.042727 H\n0.640346 0.191062 0.542769 H\n0.359669 0.191074 0.042747 H\n0.359638 0.191079 0.542765 H\n0.859610 0.809174 0.292896 H\n0.859585 0.809172 0.792908 H\n0.140376 0.809183 0.292891 H\n0.140371 0.809136 0.792888 H\n0.499985 0.821733 0.379752 O\n0.499993 0.821744 0.879743 O\n0.000020 0.178259 0.129784 O\n0.000020 0.178309 0.629810 O\n0.500010 0.611221 0.068144 O\n0.499981 0.611195 0.568129 O\n0.000012 0.388634 0.318085 O\n0.000006 0.388438 0.818460 O\n0.500009 0.207787 0.103865 O\n0.499983 0.207792 0.603876 O\n0.000002 0.792289 0.353934 O\n0.000030 0.792274 0.853935 O\n0.721391 0.875827 0.111935 O\n0.721490 0.875745 0.611858 O\n0.278501 0.875745 0.111871 O\n0.278481 0.875743 0.611860 O\n0.778421 0.123957 0.361883 O\n0.778303 0.123823 0.861830 O\n0.221663 0.123960 0.361873 O\n0.221753 0.123917 0.861856 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-K-Ni-O-P",
"density": 3.1280785823356165,
"density_atomic": 0.08937222562304929,
"volume": 447.56634089779135,
"volume_molar": 6.73826876081161,
"formula_full": "K4 Ni4 P4 H8 O20",
"formula_reduced": "KNiPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -255.81141282,
"energy_per_atom": -6.395285320499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.90741282,
"band_gap": 4.0044,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.347000Z",
"spacegroup": 31
},
{
"id": "mp-1094658",
"created_at": "2022-09-04T14:39:06.956016Z",
"structure_string": "Mg4 Ga2\n1.0\n1.539896 -7.982185 0.000000\n1.539896 7.982185 0.000000\n0.000000 0.000000 4.976444\nMg Ga\n4 2\ndirect\n0.444488 0.555512 0.250000 Mg\n0.776847 0.223153 0.250000 Mg\n0.223153 0.776847 0.750000 Mg\n0.555512 0.444488 0.750000 Mg\n0.111483 0.888517 0.250000 Ga\n0.888517 0.111483 0.750000 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 3.212348621932206,
"density_atomic": 0.04904434666108287,
"volume": 122.33825931992797,
"volume_molar": 12.278970299299802,
"formula_full": "Mg4 Ga2",
"formula_reduced": "Mg2Ga",
"formula_anonymous": "AB2",
"energy": -12.69257788,
"energy_per_atom": -2.1154296466666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.69257788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.134000Z",
"spacegroup": 63
},
{
"id": "mp-999298",
"created_at": "2022-09-04T14:39:06.969811Z",
"structure_string": "Pd3 Au1\n1.0\n4.005391 0.000000 0.000000\n0.000000 4.005391 0.000000\n0.000000 0.000000 4.005391\nPd Au\n3 1\ndirect\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pd",
"Au"
],
"chemical_system": "Au-Pd",
"density": 13.339965225872959,
"density_atomic": 0.06224797650930228,
"volume": 64.25911691125002,
"volume_molar": 9.674436178821102,
"formula_full": "Pd3 Au1",
"formula_reduced": "Pd3Au",
"formula_anonymous": "AB3",
"energy": -19.02832657,
"energy_per_atom": -4.7570816425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.02832657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0381978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.360000Z",
"spacegroup": 221
},
{
"id": "mp-1210754",
"created_at": "2022-09-04T14:39:06.852813Z",
"structure_string": "Lu10 Ni4 Sb2\n1.0\n-3.700511 3.700511 6.709311\n3.700511 -3.700511 6.709311\n3.700511 3.700511 -6.709311\nLu Ni Sb\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.795291 0.295291 0.817578 Lu\n0.204709 0.704709 0.182422 Lu\n0.477713 0.977713 0.182422 Lu\n0.295291 0.477713 0.500000 Lu\n0.022287 0.204709 0.500000 Lu\n0.522287 0.022287 0.817578 Lu\n0.704709 0.522287 0.500000 Lu\n0.977713 0.795291 0.500000 Lu\n0.128352 0.628352 0.756705 Ni\n0.871648 0.371648 0.243295 Ni\n0.628352 0.871648 0.500000 Ni\n0.371648 0.128352 0.500000 Ni\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"Sb"
],
"chemical_system": "Lu-Ni-Sb",
"density": 10.066902788478078,
"density_atomic": 0.04353701694616695,
"volume": 367.5033597222296,
"volume_molar": 13.832231012626133,
"formula_full": "Lu10 Ni4 Sb2",
"formula_reduced": "Lu5Ni2Sb",
"formula_anonymous": "AB2C5",
"energy": -86.01462519,
"energy_per_atom": -5.375914074375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.63062519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0200379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.109000Z",
"spacegroup": 140
},
{
"id": "mp-1032803",
"created_at": "2022-09-04T14:39:06.863172Z",
"structure_string": "Mg6 Mn1 Zn1 O8\n1.0\n8.600243 0.000000 0.000000\n0.000000 4.310000 0.000000\n0.000000 0.000000 4.310000\nMg Mn Zn O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252236 0.000000 0.500000 Mg\n0.747764 0.000000 0.500000 Mg\n0.252236 0.500000 0.000000 Mg\n0.747764 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Zn\n0.254599 0.000000 0.000000 O\n0.745401 0.000000 0.000000 O\n0.249581 0.500000 0.500000 O\n0.750419 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mg-Mn-O-Zn",
"density": 4.097036901498088,
"density_atomic": 0.10015086852505177,
"volume": 159.75897399229999,
"volume_molar": 6.013068931592561,
"formula_full": "Mg6 Mn1 Zn1 O8",
"formula_reduced": "Mg6MnZnO8",
"formula_anonymous": "ABC6D8",
"energy": -103.28203811,
"energy_per_atom": -6.455127381875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.11803811,
"band_gap": 2.9353,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.324000Z",
"spacegroup": 123
},
{
"id": "mp-1218104",
"created_at": "2022-09-04T14:39:06.895950Z",
"structure_string": "Sr1 Pr3 Fe4 O12\n1.0\n7.856169 0.000000 0.000000\n0.000000 5.550273 0.000000\n0.000000 0.017326 5.611391\nSr Pr Fe O\n1 3 4 12\ndirect\n0.500000 0.494122 0.531212 Sr\n0.500000 0.013247 0.043116 Pr\n0.000000 0.507837 0.455287 Pr\n0.000000 0.992199 0.958967 Pr\n0.251320 0.499923 0.997234 Fe\n0.748928 0.001217 0.500785 Fe\n0.748680 0.499923 0.997234 Fe\n0.251072 0.001217 0.500785 Fe\n0.285632 0.204733 0.794482 O\n0.717856 0.279278 0.280767 O\n0.794784 0.783137 0.216125 O\n0.202928 0.715603 0.714256 O\n0.205216 0.783137 0.216125 O\n0.797072 0.715603 0.714256 O\n0.714368 0.204733 0.794482 O\n0.282144 0.279278 0.280767 O\n0.500000 0.581863 0.991815 O\n0.500000 0.941358 0.479514 O\n0.000000 0.423921 0.014815 O\n0.000000 0.077668 0.517977 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Pr-Sr",
"density": 6.28247915811978,
"density_atomic": 0.08173993761052077,
"volume": 244.67843485882221,
"volume_molar": 7.367439878281591,
"formula_full": "Sr1 Pr3 Fe4 O12",
"formula_reduced": "SrPr3(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -161.91166868,
"energy_per_atom": -8.095583434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.64366868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0139063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.695000Z",
"spacegroup": 6
},
{
"id": "mp-1187522",
"created_at": "2022-09-04T14:39:06.897867Z",
"structure_string": "Yb1 Sm1 Cd2\n1.0\n0.000000 3.804402 3.804402\n3.804402 0.000000 3.804402\n3.804402 3.804402 0.000000\nYb Sm Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Sm",
"Cd"
],
"chemical_system": "Cd-Sm-Yb",
"density": 8.266398879846417,
"density_atomic": 0.036322086782321655,
"volume": 110.12583125997162,
"volume_molar": 16.579831428988932,
"formula_full": "Yb1 Sm1 Cd2",
"formula_reduced": "YbSmCd2",
"formula_anonymous": "ABC2",
"energy": -9.58425659,
"energy_per_atom": -2.3960641475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.58425659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.014759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.832000Z",
"spacegroup": 225
},
{
"id": "mp-1200667",
"created_at": "2022-09-04T14:39:06.913734Z",
"structure_string": "Co4 H36 C12 N28 O8\n1.0\n14.451310 0.000000 0.000000\n0.000000 6.489837 0.000000\n0.000000 0.759323 10.566064\nCo H C N O\n4 36 12 28 8\ndirect\n0.750321 0.474680 0.749247 Co\n0.250321 0.025320 0.250753 Co\n0.249679 0.525320 0.250753 Co\n0.749679 0.974680 0.749247 Co\n0.984551 0.347998 0.764598 H\n0.484551 0.152002 0.235402 H\n0.015449 0.652002 0.235402 H\n0.515449 0.847998 0.764598 H\n0.008982 0.099995 0.796490 H\n0.508982 0.400005 0.203510 H\n0.991018 0.900005 0.203510 H\n0.491018 0.599995 0.796490 H\n0.007809 0.726973 0.746178 H\n0.507809 0.773027 0.253822 H\n0.992191 0.273027 0.253822 H\n0.492191 0.226973 0.746178 H\n0.142316 0.447729 0.806722 H\n0.642316 0.052271 0.193278 H\n0.857684 0.552271 0.193278 H\n0.357684 0.947729 0.806722 H\n0.093293 0.297740 0.939915 H\n0.593293 0.202260 0.060085 H\n0.906707 0.702260 0.060085 H\n0.406707 0.797740 0.939915 H\n0.171961 0.180237 0.836162 H\n0.671961 0.319763 0.163838 H\n0.828039 0.819763 0.163838 H\n0.328039 0.680237 0.836162 H\n0.114571 0.095740 0.620678 H\n0.614571 0.404260 0.379322 H\n0.885429 0.904260 0.379322 H\n0.385429 0.595740 0.620678 H\n0.001550 0.186627 0.573040 H\n0.501550 0.313373 0.426960 H\n0.998450 0.813373 0.426960 H\n0.498450 0.686627 0.573040 H\n0.094196 0.367478 0.589078 H\n0.594196 0.132522 0.410922 H\n0.905804 0.632522 0.410922 H\n0.405804 0.867478 0.589078 H\n0.931261 0.724852 0.750079 C\n0.431261 0.775148 0.249921 C\n0.068739 0.275148 0.249921 C\n0.568739 0.224852 0.750079 C\n0.117116 0.295356 0.842053 C\n0.617116 0.204644 0.157947 C\n0.882884 0.704644 0.157947 C\n0.382884 0.795356 0.842053 C\n0.064036 0.220540 0.626113 C\n0.564036 0.279460 0.373887 C\n0.935964 0.779460 0.373887 C\n0.435964 0.720540 0.626113 C\n0.769967 0.242956 0.618912 N\n0.269967 0.257044 0.381088 N\n0.230033 0.757044 0.381088 N\n0.730033 0.742956 0.618912 N\n0.802427 0.257706 0.514151 N\n0.302427 0.242294 0.485849 N\n0.197573 0.742294 0.485849 N\n0.697573 0.757706 0.514151 N\n0.833342 0.271884 0.411687 N\n0.333342 0.228116 0.588313 N\n0.166658 0.728116 0.588313 N\n0.666658 0.771884 0.411687 N\n0.775640 0.207503 0.878249 N\n0.275640 0.292497 0.121751 N\n0.224360 0.792497 0.121751 N\n0.724360 0.707503 0.878249 N\n0.836568 0.196722 0.956432 N\n0.336568 0.303278 0.043568 N\n0.163432 0.803278 0.043568 N\n0.663432 0.696722 0.956432 N\n0.894914 0.186582 0.032772 N\n0.394914 0.313418 0.967228 N\n0.105086 0.813418 0.967228 N\n0.605086 0.686582 0.032772 N\n0.037966 0.238097 0.761286 N\n0.537966 0.261903 0.238714 N\n0.962034 0.761903 0.238714 N\n0.462034 0.738097 0.761286 N\n0.894027 0.546496 0.750896 O\n0.394027 0.953504 0.249104 O\n0.105973 0.453504 0.249104 O\n0.605973 0.046496 0.750896 O\n0.892337 0.898948 0.752938 O\n0.392337 0.601052 0.247062 O\n0.107663 0.101052 0.247062 O\n0.607663 0.398948 0.752938 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.5690027652171987,
"density_atomic": 0.08880316176670087,
"volume": 990.9557075365075,
"volume_molar": 6.781448588307092,
"formula_full": "Co4 H36 C12 N28 O8",
"formula_reduced": "CoH9C3N7O2",
"formula_anonymous": "AB2C3D7E9",
"energy": -560.15013414,
"energy_per_atom": -6.365342433409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.99413414,
"band_gap": 1.7343,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.552000Z",
"spacegroup": 14
},
{
"id": "mp-863007",
"created_at": "2022-09-04T14:39:06.923645Z",
"structure_string": "K4 B24 H24 O24\n1.0\n10.983975 0.000000 0.000000\n0.000000 7.980547 0.000000\n0.000000 7.261224 10.046463\nK B H O\n4 24 24 24\ndirect\n0.044085 0.728318 0.014181 K\n0.455915 0.728318 0.514181 K\n0.955915 0.271682 0.985819 K\n0.544085 0.271682 0.485819 K\n0.111399 0.542528 0.338626 B\n0.388601 0.542528 0.838626 B\n0.888601 0.457472 0.661374 B\n0.611399 0.457472 0.161374 B\n0.048764 0.594218 0.435139 B\n0.451236 0.594218 0.935139 B\n0.951236 0.405782 0.564861 B\n0.548764 0.405782 0.064861 B\n0.249202 0.267760 0.591803 B\n0.250798 0.267760 0.091803 B\n0.750798 0.732240 0.408197 B\n0.749202 0.732240 0.908197 B\n0.087043 0.309449 0.551794 B\n0.412957 0.309449 0.051794 B\n0.912957 0.690551 0.448206 B\n0.587043 0.690551 0.948206 B\n0.852268 0.329131 0.497675 B\n0.647732 0.329131 0.997675 B\n0.147732 0.670869 0.502325 B\n0.352268 0.670869 0.002325 B\n0.909398 0.694405 0.301189 B\n0.590602 0.694405 0.801189 B\n0.090602 0.305595 0.698811 B\n0.409398 0.305595 0.198811 B\n0.638136 0.974702 0.330008 H\n0.861864 0.974702 0.830008 H\n0.361864 0.025298 0.669992 H\n0.138136 0.025298 0.169992 H\n0.371810 0.826547 0.215774 H\n0.128190 0.826547 0.715774 H\n0.628190 0.173453 0.784226 H\n0.871810 0.173453 0.284226 H\n0.282165 0.524305 0.198789 H\n0.217835 0.524305 0.698789 H\n0.717835 0.475695 0.801211 H\n0.782165 0.475695 0.301211 H\n0.582632 0.258755 0.760166 H\n0.917368 0.258755 0.260166 H\n0.417368 0.741245 0.239834 H\n0.082632 0.741245 0.739834 H\n0.934362 0.808021 0.477179 H\n0.565638 0.808021 0.977179 H\n0.065638 0.191979 0.522821 H\n0.434362 0.191979 0.022821 H\n0.719108 0.066129 0.146326 H\n0.780892 0.066129 0.646326 H\n0.280892 0.933871 0.853674 H\n0.219108 0.933871 0.353674 H\n0.661691 0.465382 0.247295 O\n0.838309 0.465382 0.747295 O\n0.338309 0.534618 0.752705 O\n0.161691 0.534618 0.252705 O\n0.922931 0.842340 0.176724 O\n0.577069 0.842340 0.676724 O\n0.077069 0.157660 0.823276 O\n0.422931 0.157660 0.323276 O\n0.324163 0.420923 0.519573 O\n0.175837 0.420923 0.019573 O\n0.675837 0.579077 0.480427 O\n0.824163 0.579077 0.980427 O\n0.720400 0.945044 0.315599 O\n0.779600 0.945044 0.815599 O\n0.279600 0.054956 0.684401 O\n0.220400 0.054956 0.184401 O\n0.784626 0.158964 0.546975 O\n0.715374 0.158964 0.046975 O\n0.215374 0.841036 0.453025 O\n0.284626 0.841036 0.953025 O\n0.855809 0.474547 0.354355 O\n0.644191 0.474547 0.854355 O\n0.144191 0.525453 0.645645 O\n0.355809 0.525453 0.145645 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 1.5537763504051967,
"density_atomic": 0.08629948574107377,
"volume": 880.6541469786328,
"volume_molar": 6.978188465767178,
"formula_full": "K4 B24 H24 O24",
"formula_reduced": "KB6(HO)6",
"formula_anonymous": "AB6C6D6",
"energy": -459.57075393,
"energy_per_atom": -6.046983604342105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.08275393,
"band_gap": 3.7131,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.539000Z",
"spacegroup": 14
},
{
"id": "mp-9086",
"created_at": "2022-09-04T14:39:06.926214Z",
"structure_string": "Cs1 Dy1 S2\n1.0\n8.144968 -2.053861 0.000000\n8.144968 2.053861 0.000000\n7.627060 0.000000 3.519490\nCs Dy S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Dy\n0.772859 0.772859 0.772859 S\n0.227141 0.227141 0.227141 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Dy",
"S"
],
"chemical_system": "Cs-Dy-S",
"density": 5.070148222503485,
"density_atomic": 0.03396955278727148,
"volume": 117.75250693023004,
"volume_molar": 17.728054289418022,
"formula_full": "Cs1 Dy1 S2",
"formula_reduced": "CsDyS2",
"formula_anonymous": "ABC2",
"energy": -22.04887768,
"energy_per_atom": -5.51221942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.04287768,
"band_gap": 2.1424000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.09e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.970000Z",
"spacegroup": 166
},
{
"id": "mp-22566",
"created_at": "2022-09-04T14:39:06.935729Z",
"structure_string": "Tl1 In1 S2\n1.0\n7.613645 -1.954753 0.000000\n7.613645 1.954753 0.000000\n7.111775 0.000000 3.348328\nTl In S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.769313 0.769313 0.769313 S\n0.230687 0.230687 0.230687 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"In",
"S"
],
"chemical_system": "In-S-Tl",
"density": 6.386764132518998,
"density_atomic": 0.04013446605611422,
"volume": 99.66496114355623,
"volume_molar": 15.004910621160656,
"formula_full": "Tl1 In1 S2",
"formula_reduced": "TlInS2",
"formula_anonymous": "ABC2",
"energy": -16.43709907,
"energy_per_atom": -4.1092747675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.43109907,
"band_gap": 0.6884000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.238000Z",
"spacegroup": 166
},
{
"id": "mp-1172825",
"created_at": "2022-09-04T14:39:07.664153Z",
"structure_string": "Zr2 Br2 N2\n1.0\n1.748235 -3.028032 0.000000\n1.748235 3.028032 0.000000\n0.000000 0.000000 13.873535\nZr Br N\n2 2 2\ndirect\n0.000000 0.000000 0.836203 Zr\n0.000000 0.000000 0.163797 Zr\n0.666667 0.333333 0.310589 Br\n0.333333 0.666667 0.689411 Br\n0.666667 0.333333 0.879084 N\n0.333333 0.666667 0.120916 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Br",
"N"
],
"chemical_system": "Br-N-Zr",
"density": 4.185906457375889,
"density_atomic": 0.04084828706323872,
"volume": 146.8849842029161,
"volume_molar": 14.742700840005616,
"formula_full": "Zr2 Br2 N2",
"formula_reduced": "ZrBrN",
"formula_anonymous": "ABC",
"energy": -46.92258034,
"energy_per_atom": -7.820430056666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.13258034,
"band_gap": 2.784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.514000Z",
"spacegroup": 164
}
]
}