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_gap_direct&page=35",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=33",
"results": [
{
"id": "mp-572159",
"created_at": "2022-09-04T14:39:20.081309Z",
"structure_string": "K2 Fe2 C12 N6 O6\n1.0\n12.636628 -3.600754 0.000000\n12.636628 3.600754 0.000000\n11.610609 0.000000 6.151713\nK Fe C N O\n2 2 12 6 6\ndirect\n0.333008 0.333008 0.333008 K\n0.666992 0.666992 0.666992 K\n0.094624 0.094624 0.094624 Fe\n0.905376 0.905376 0.905376 Fe\n0.152444 0.723002 0.934990 C\n0.658594 0.098076 0.886209 C\n0.723002 0.934990 0.152444 C\n0.113791 0.341406 0.901924 C\n0.886209 0.658594 0.098076 C\n0.847556 0.276998 0.065010 C\n0.341406 0.901924 0.113791 C\n0.901924 0.113791 0.341406 C\n0.098076 0.886209 0.658594 C\n0.934990 0.152444 0.723002 C\n0.276998 0.065010 0.847556 C\n0.065010 0.847556 0.276998 C\n0.301125 0.612184 0.953816 N\n0.387816 0.046184 0.698875 N\n0.953816 0.301125 0.612184 N\n0.612184 0.953816 0.301125 N\n0.698875 0.387816 0.046184 N\n0.046184 0.698875 0.387816 N\n0.499636 0.223746 0.877666 O\n0.122334 0.500364 0.776254 O\n0.500364 0.776254 0.122334 O\n0.776254 0.122334 0.500364 O\n0.223746 0.877666 0.499636 O\n0.877666 0.499636 0.223746 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"K",
"Fe",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-K-N-O",
"density": 1.5247726682646094,
"density_atomic": 0.050015811229257544,
"volume": 559.8229702134863,
"volume_molar": 12.04047402609608,
"formula_full": "K2 Fe2 C12 N6 O6",
"formula_reduced": "KFeC6(NO)3",
"formula_anonymous": "ABC3D3E6",
"energy": -218.8918008,
"energy_per_atom": -7.817564314285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.0918008,
"band_gap": 4.4461,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.953000Z",
"spacegroup": 148
},
{
"id": "mp-760774",
"created_at": "2022-09-04T14:39:20.074958Z",
"structure_string": "Li8 Ni12 Sn4 O32\n1.0\n8.415347 0.000000 0.000000\n0.000000 8.415347 0.000000\n0.000000 0.000000 8.134673\nLi Ni Sn O\n8 12 4 32\ndirect\n0.499871 0.748909 0.872575 Li\n0.748909 0.499871 0.127425 Li\n0.251091 0.500129 0.627425 Li\n0.500129 0.251091 0.372575 Li\n0.000129 0.248909 0.877425 Li\n0.751091 0.999871 0.622575 Li\n0.248909 0.000129 0.122575 Li\n0.999871 0.751091 0.377425 Li\n0.630474 0.630474 0.500000 Ni\n0.879592 0.625050 0.740268 Ni\n0.125050 0.620408 0.990268 Ni\n0.874950 0.379592 0.490268 Ni\n0.120408 0.374950 0.240268 Ni\n0.369526 0.369526 0.000000 Ni\n0.869526 0.130474 0.250000 Ni\n0.620408 0.125050 0.009732 Ni\n0.374950 0.120408 0.759732 Ni\n0.625050 0.879592 0.259732 Ni\n0.379592 0.874950 0.509732 Ni\n0.130474 0.869526 0.750000 Ni\n0.373119 0.626881 0.250000 Sn\n0.626881 0.373119 0.750000 Sn\n0.126881 0.126881 0.500000 Sn\n0.873119 0.873119 0.000000 Sn\n0.621789 0.644981 0.269950 O\n0.404313 0.632780 0.502326 O\n0.115427 0.642235 0.760095 O\n0.644981 0.621789 0.730050 O\n0.881773 0.627943 0.972656 O\n0.857765 0.615427 0.510095 O\n0.127943 0.618227 0.222656 O\n0.367220 0.595687 0.997674 O\n0.632780 0.404313 0.497674 O\n0.872057 0.381773 0.722656 O\n0.142235 0.384573 0.010095 O\n0.118227 0.372057 0.472656 O\n0.355019 0.378211 0.230050 O\n0.884573 0.357765 0.260095 O\n0.595687 0.367220 0.002326 O\n0.378211 0.355019 0.769950 O\n0.878211 0.144981 0.480050 O\n0.095687 0.132780 0.247674 O\n0.384573 0.142235 0.989905 O\n0.855019 0.121789 0.019950 O\n0.618227 0.127943 0.777344 O\n0.642235 0.115427 0.239905 O\n0.372057 0.118227 0.527344 O\n0.132780 0.095687 0.752326 O\n0.867220 0.904313 0.252326 O\n0.627943 0.881773 0.027344 O\n0.357765 0.884573 0.739905 O\n0.381773 0.872057 0.277344 O\n0.144981 0.878211 0.519950 O\n0.615427 0.857765 0.489905 O\n0.904313 0.867220 0.747674 O\n0.121789 0.855019 0.980050 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.034724401150736,
"density_atomic": 0.09720841688392598,
"volume": 576.0818023285796,
"volume_molar": 6.195081612316431,
"formula_full": "Li8 Ni12 Sn4 O32",
"formula_reduced": "Li2Ni3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -341.30195511,
"energy_per_atom": -6.094677769821429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.82595511,
"band_gap": 0.5037000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9996385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.981000Z",
"spacegroup": 96
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
},
{
"id": "mp-1035174",
"created_at": "2022-09-04T14:39:06.537718Z",
"structure_string": "Li1 Mg14 Bi1 O16\n1.0\n8.677462 0.000000 0.000000\n0.000000 8.677462 0.000000\n0.000000 0.000000 4.370186\nLi Mg Bi O\n1 14 1 16\ndirect\n0.000000 -0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.241212 0.500000 Mg\n0.000000 0.758788 0.500000 Mg\n0.500000 0.233044 0.500000 Mg\n0.500000 0.766956 0.500000 Mg\n0.241212 -0.000000 0.500000 Mg\n0.233044 0.500000 0.500000 Mg\n0.758788 -0.000000 0.500000 Mg\n0.766956 0.500000 0.500000 Mg\n0.236855 0.236855 0.000000 Mg\n0.236855 0.763145 -0.000000 Mg\n0.763145 0.236855 0.000000 Mg\n0.763145 0.763145 -0.000000 Mg\n0.500000 0.500000 0.000000 Bi\n0.256154 -0.000000 0.000000 O\n0.233767 0.500000 0.000000 O\n0.743846 -0.000000 0.000000 O\n0.766233 0.500000 0.000000 O\n0.252233 0.252233 0.500000 O\n0.252233 0.747767 0.500000 O\n0.747767 0.252233 0.500000 O\n0.747767 0.747767 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.256154 0.000000 O\n0.000000 0.743846 -0.000000 O\n0.500000 0.233767 0.000000 O\n0.500000 0.766233 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Mg-O",
"density": 4.098424964725498,
"density_atomic": 0.09724440332114534,
"volume": 329.06778084000797,
"volume_molar": 6.192789049372997,
"formula_full": "Li1 Mg14 Bi1 O16",
"formula_reduced": "LiMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -197.62014494,
"energy_per_atom": -6.175629529375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.62814494,
"band_gap": 2.9757000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.929000Z",
"spacegroup": 123
},
{
"id": "mp-1523198",
"created_at": "2022-09-04T14:39:06.541303Z",
"structure_string": "K1 La1 Eu1 W1 O6\n1.0\n0.000000 -4.269888 -4.269888\n4.269888 0.000000 -4.269888\n4.269888 -4.269888 0.000000\nK La Eu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.730032 0.269968 0.269968 O\n0.269968 0.730032 0.730032 O\n0.730032 0.269968 0.730032 O\n0.269968 0.730032 0.269968 O\n0.730032 0.730032 0.269968 O\n0.269968 0.269968 0.730032 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-K-La-O-W",
"density": 6.503693125338188,
"density_atomic": 0.06422743136401621,
"volume": 155.69671381257444,
"volume_molar": 9.376275264487594,
"formula_full": "K1 La1 Eu1 W1 O6",
"formula_reduced": "KLaEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -86.40647519000001,
"energy_per_atom": -8.640647519000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.84647519,
"band_gap": 0.0421000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9573465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.580000Z",
"spacegroup": 216
},
{
"id": "mp-29208",
"created_at": "2022-09-04T14:39:06.548098Z",
"structure_string": "Ca1 Mg2 Bi2\n1.0\n2.401075 -4.158784 0.000000\n2.401075 4.158784 0.000000\n0.000000 0.000000 7.740185\nCa Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.371538 Mg\n0.333333 0.666667 0.628462 Mg\n0.333333 0.666667 0.239162 Bi\n0.666667 0.333333 0.760838 Bi\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Bi"
],
"chemical_system": "Bi-Ca-Mg",
"density": 5.442553274512852,
"density_atomic": 0.032345701721036284,
"volume": 154.58004414689233,
"volume_molar": 18.618055690791994,
"formula_full": "Ca1 Mg2 Bi2",
"formula_reduced": "Ca(MgBi)2",
"formula_anonymous": "AB2C2",
"energy": -15.629774780000002,
"energy_per_atom": -3.125954956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.629774780000002,
"band_gap": 0.4878,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.809000Z",
"spacegroup": 164
},
{
"id": "mp-768705",
"created_at": "2022-09-04T14:39:21.316429Z",
"structure_string": "Li24 Co8 B8 O32\n1.0\n-5.041881 5.041881 6.376332\n5.041881 -5.041881 6.376332\n5.041881 5.041881 -6.376332\nLi Co B O\n24 8 8 32\ndirect\n0.915494 0.097052 0.136142 Li\n0.834506 0.152948 0.363858 Li\n0.902948 0.039090 0.818442 Li\n0.529352 0.165494 0.318442 Li\n0.417386 0.269943 0.105047 Li\n0.721554 0.563901 0.142595 Li\n0.220648 0.084506 0.181558 Li\n0.847052 0.210910 0.681558 Li\n0.730057 0.835104 0.147444 Li\n0.436099 0.578694 0.157652 Li\n0.789090 0.470648 0.636142 Li\n0.960910 0.779352 0.863858 Li\n0.421042 0.278446 0.842348 Li\n0.313901 0.671306 0.342348 Li\n0.019943 0.414896 0.352556 Li\n0.687660 0.582614 0.852556 Li\n0.028446 0.686099 0.357405 Li\n0.421306 0.578958 0.857405 Li\n0.585104 0.937660 0.605047 Li\n0.332614 0.980057 0.394953 Li\n0.164896 0.312340 0.894953 Li\n0.328694 0.671042 0.642595 Li\n0.062340 0.667386 0.647444 Li\n0.328958 0.971554 0.657652 Li\n0.461000 0.916931 0.996199 Co\n0.535199 0.539000 0.455931 Co\n0.666931 0.170732 0.955931 Co\n0.829268 0.785199 0.496199 Co\n0.289000 0.333069 0.503801 Co\n0.083069 0.079268 0.544069 Co\n0.214801 0.711000 0.044069 Co\n0.920732 0.464801 0.003801 Co\n0.728387 0.394744 0.274926 B\n0.144744 0.369818 0.166357 B\n0.546539 0.271613 0.666357 B\n0.605256 0.880182 0.333643 B\n0.630182 0.796539 0.774926 B\n0.021613 0.855256 0.225074 B\n0.119818 0.453461 0.725074 B\n0.203461 0.978387 0.833643 B\n0.799491 0.259820 0.228986 O\n0.320505 0.049491 0.039671 O\n0.599148 0.355564 0.085049 O\n0.883022 0.681231 0.112316 O\n0.866978 0.568769 0.387684 O\n0.644114 0.383633 0.369937 O\n0.429495 0.200509 0.460329 O\n0.318769 0.431085 0.201791 O\n0.520706 0.133022 0.701791 O\n0.950509 0.990180 0.271014 O\n0.133633 0.263696 0.239519 O\n0.725824 0.355886 0.739519 O\n0.644436 0.729485 0.243584 O\n0.105564 0.520515 0.256416 O\n0.485901 0.400852 0.756416 O\n0.616367 0.986304 0.260481 O\n0.719166 0.679495 0.728986 O\n0.229294 0.116978 0.798209 O\n0.431231 0.818915 0.298209 O\n0.740180 0.969166 0.539671 O\n0.479485 0.735901 0.585049 O\n0.105886 0.866367 0.130063 O\n0.013696 0.274176 0.630063 O\n0.181085 0.479294 0.612316 O\n0.568915 0.770706 0.887684 O\n0.736304 0.975824 0.869937 O\n0.270515 0.514099 0.914951 O\n0.150852 0.894436 0.414951 O\n0.009820 0.280834 0.960329 O\n0.030834 0.570505 0.771014 O\n0.264099 0.849148 0.743584 O\n0.024176 0.894114 0.760481 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Li-O",
"density": 3.166894322854264,
"density_atomic": 0.11104944726758485,
"volume": 648.3598232281943,
"volume_molar": 5.422936275845699,
"formula_full": "Li24 Co8 B8 O32",
"formula_reduced": "Li3CoBO4",
"formula_anonymous": "ABC3D4",
"energy": -469.78366358,
"energy_per_atom": -6.524773105277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.69566358,
"band_gap": 1.7308000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.511000Z",
"spacegroup": 88
},
{
"id": "mp-28518",
"created_at": "2022-09-04T14:39:21.126116Z",
"structure_string": "Tl12 S2 Br8\n1.0\n9.008798 0.000000 0.000000\n0.000000 9.008798 0.000000\n0.000000 0.000000 9.567341\nTl S Br\n12 2 8\ndirect\n0.686818 0.894184 0.500000 Tl\n0.313182 0.105816 0.500000 Tl\n0.605816 0.813182 0.000000 Tl\n0.105816 0.686818 0.500000 Tl\n0.894184 0.313182 0.500000 Tl\n0.186818 0.605816 0.000000 Tl\n0.813182 0.394184 0.000000 Tl\n0.394184 0.186818 0.000000 Tl\n0.000000 0.000000 0.800402 Tl\n0.500000 0.500000 0.699598 Tl\n0.000000 0.000000 0.199598 Tl\n0.500000 0.500000 0.300402 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.169931 0.330069 0.750000 Br\n0.669931 0.169931 0.750000 Br\n0.330069 0.830069 0.750000 Br\n0.830069 0.669931 0.750000 Br\n0.830069 0.669931 0.250000 Br\n0.330069 0.830069 0.250000 Br\n0.669931 0.169931 0.250000 Br\n0.169931 0.330069 0.250000 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tl",
"S",
"Br"
],
"chemical_system": "Br-S-Tl",
"density": 6.749255300525397,
"density_atomic": 0.028333337138756493,
"volume": 776.470483948279,
"volume_molar": 21.254611592372076,
"formula_full": "Tl12 S2 Br8",
"formula_reduced": "Tl6SBr4",
"formula_anonymous": "AB4C6",
"energy": -71.17885868,
"energy_per_atom": -3.2354026672727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.90085868,
"band_gap": 1.8121,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.466000Z",
"spacegroup": 128
},
{
"id": "mp-1245958",
"created_at": "2022-09-04T14:39:21.160330Z",
"structure_string": "Sr28 Ru4 N24\n1.0\n11.883962 0.000000 0.000000\n0.000000 6.693126 0.000000\n0.000000 0.000000 13.968846\nSr Ru N\n28 4 24\ndirect\n0.036052 0.732737 0.981012 Sr\n0.463948 0.767263 0.481012 Sr\n0.536052 0.767263 0.018988 Sr\n0.963948 0.732737 0.518988 Sr\n0.963948 0.267263 0.018988 Sr\n0.536052 0.232737 0.518988 Sr\n0.463948 0.232737 0.981012 Sr\n0.036052 0.267263 0.481012 Sr\n0.218712 0.867154 0.625805 Sr\n0.281288 0.632846 0.125805 Sr\n0.718712 0.632846 0.374195 Sr\n0.781288 0.867154 0.874195 Sr\n0.781288 0.132846 0.374195 Sr\n0.718712 0.367154 0.874195 Sr\n0.281288 0.367154 0.625805 Sr\n0.218712 0.132846 0.125805 Sr\n0.289164 0.607201 0.878504 Sr\n0.210836 0.892799 0.378504 Sr\n0.789164 0.892799 0.121496 Sr\n0.710836 0.607201 0.621496 Sr\n0.710836 0.392799 0.121496 Sr\n0.789164 0.107201 0.621496 Sr\n0.210836 0.107201 0.878504 Sr\n0.289164 0.392799 0.378504 Sr\n0.000000 0.432543 0.750000 Sr\n0.500000 0.067457 0.250000 Sr\n0.000000 0.567457 0.250000 Sr\n0.500000 0.932543 0.750000 Sr\n0.000000 0.923988 0.750000 Ru\n0.500000 0.576012 0.250000 Ru\n0.000000 0.076012 0.250000 Ru\n0.500000 0.423988 0.750000 Ru\n0.123003 0.756377 0.793285 N\n0.376997 0.743623 0.293285 N\n0.623003 0.743623 0.206715 N\n0.876997 0.756377 0.706715 N\n0.876997 0.243623 0.206715 N\n0.623003 0.256377 0.706715 N\n0.376997 0.256377 0.793285 N\n0.123003 0.243623 0.293285 N\n0.166963 0.594041 0.504409 N\n0.333037 0.905959 0.004409 N\n0.666963 0.905959 0.495591 N\n0.833037 0.594041 0.995591 N\n0.833037 0.405959 0.495591 N\n0.666963 0.094041 0.995591 N\n0.333037 0.094041 0.504409 N\n0.166963 0.405959 0.004409 N\n0.465900 0.590366 0.641120 N\n0.034100 0.909634 0.141120 N\n0.965900 0.909634 0.358880 N\n0.534100 0.590366 0.858880 N\n0.534100 0.409634 0.358880 N\n0.965900 0.090366 0.858880 N\n0.034100 0.090366 0.641120 N\n0.465900 0.409634 0.141120 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Ru",
"N"
],
"chemical_system": "N-Ru-Sr",
"density": 4.7731616001154755,
"density_atomic": 0.05040077822070565,
"volume": 1111.0939548348895,
"volume_molar": 11.948507488572833,
"formula_full": "Sr28 Ru4 N24",
"formula_reduced": "Sr7RuN6",
"formula_anonymous": "AB6C7",
"energy": -318.40071211,
"energy_per_atom": -5.685727001964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.73671211,
"band_gap": 0.0427000000000008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.409000Z",
"spacegroup": 60
},
{
"id": "mp-753798",
"created_at": "2022-09-04T14:39:21.162290Z",
"structure_string": "Rb4 Sn2 O6\n1.0\n3.766595 -5.488796 0.000000\n3.766595 5.488796 0.000000\n0.000000 0.000000 5.873003\nRb Sn O\n4 2 6\ndirect\n0.805824 0.482144 0.255216 Rb\n0.517856 0.194176 0.755216 Rb\n0.194176 0.517856 0.755216 Rb\n0.482144 0.805824 0.255216 Rb\n0.912783 0.912783 0.737887 Sn\n0.087217 0.087217 0.237887 Sn\n0.887619 0.134536 0.493524 O\n0.865464 0.112381 0.993524 O\n0.654098 0.654098 0.704630 O\n0.345902 0.345902 0.204630 O\n0.112381 0.865464 0.993524 O\n0.134536 0.887619 0.493524 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"O"
],
"chemical_system": "O-Rb-Sn",
"density": 4.61765666431557,
"density_atomic": 0.04941570689016711,
"volume": 242.83776870118592,
"volume_molar": 12.186693541357199,
"formula_full": "Rb4 Sn2 O6",
"formula_reduced": "Rb2SnO3",
"formula_anonymous": "AB2C3",
"energy": -64.70759669,
"energy_per_atom": -5.392299724166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.58559669,
"band_gap": 2.1213,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.439000Z",
"spacegroup": 36
},
{
"id": "mp-651231",
"created_at": "2022-09-04T14:39:06.638852Z",
"structure_string": "Te8 Ru16 C44 O44\n1.0\n6.990378 0.000000 0.000000\n0.000000 16.510067 0.000000\n0.000000 0.000000 18.164508\nTe Ru C O\n8 16 44 44\ndirect\n0.995087 0.292108 0.735488 Te\n0.504913 0.292108 0.235488 Te\n0.004913 0.707892 0.264512 Te\n0.504913 0.207892 0.735488 Te\n0.495087 0.792108 0.264512 Te\n0.495087 0.707892 0.764512 Te\n0.004913 0.792108 0.764512 Te\n0.995087 0.207892 0.235488 Te\n0.173372 0.669532 0.849436 Ru\n0.671063 0.334823 0.811096 Ru\n0.173372 0.830468 0.349436 Ru\n0.328937 0.834823 0.688904 Ru\n0.826628 0.330468 0.150564 Ru\n0.328937 0.665177 0.188904 Ru\n0.828937 0.334823 0.311096 Ru\n0.826628 0.169532 0.650564 Ru\n0.673372 0.330468 0.650564 Ru\n0.171063 0.834823 0.188904 Ru\n0.326628 0.830468 0.849436 Ru\n0.828937 0.165177 0.811096 Ru\n0.171063 0.665177 0.688904 Ru\n0.673372 0.169532 0.150564 Ru\n0.671063 0.165177 0.311096 Ru\n0.326628 0.669532 0.349436 Ru\n0.560211 0.860704 0.893411 C\n0.088410 0.929658 0.241127 C\n0.439789 0.139296 0.106589 C\n0.411590 0.570342 0.241127 C\n0.205521 0.919078 0.895154 C\n0.705521 0.080922 0.604846 C\n0.173337 0.887091 0.617691 C\n0.467895 0.169079 0.380144 C\n0.826663 0.387091 0.882309 C\n0.750000 0.250000 0.067931 C\n0.911590 0.070342 0.758873 C\n0.060211 0.139296 0.606589 C\n0.939789 0.639296 0.893411 C\n0.588410 0.429658 0.758873 C\n0.205521 0.580922 0.395154 C\n0.326663 0.612909 0.617691 C\n0.673337 0.387091 0.382309 C\n0.032105 0.169079 0.880144 C\n0.088410 0.570342 0.741127 C\n0.294479 0.919078 0.395154 C\n0.560211 0.639296 0.393411 C\n0.532105 0.830921 0.619856 C\n0.826663 0.112909 0.382309 C\n0.939789 0.860704 0.393411 C\n0.032105 0.330921 0.380144 C\n0.173337 0.612909 0.117691 C\n0.467895 0.330921 0.880144 C\n0.588410 0.070342 0.258873 C\n0.750000 0.250000 0.567931 C\n0.294479 0.580922 0.895154 C\n0.794479 0.419078 0.604846 C\n0.673337 0.112909 0.882309 C\n0.411590 0.929658 0.741127 C\n0.326663 0.887091 0.117691 C\n0.911590 0.429658 0.258873 C\n0.967895 0.669079 0.619856 C\n0.250000 0.750000 0.432069 C\n0.250000 0.750000 0.932069 C\n0.705521 0.419078 0.104846 C\n0.794479 0.080922 0.104846 C\n0.967895 0.830921 0.119856 C\n0.439789 0.360704 0.606589 C\n0.060211 0.360704 0.106589 C\n0.532105 0.669079 0.119856 C\n0.131617 0.973831 0.923540 O\n0.250000 0.750000 0.497282 O\n0.421758 0.919382 0.074410 O\n0.750000 0.250000 0.002718 O\n0.295468 0.378972 0.579415 O\n0.652233 0.828512 0.575935 O\n0.204532 0.378972 0.079415 O\n0.473457 0.505322 0.251168 O\n0.526543 0.005322 0.248832 O\n0.152233 0.328512 0.424065 O\n0.250000 0.750000 0.997282 O\n0.578242 0.419382 0.425590 O\n0.868383 0.473831 0.576460 O\n0.078242 0.580618 0.074410 O\n0.795468 0.878972 0.420585 O\n0.921758 0.419382 0.925590 O\n0.750000 0.250000 0.502718 O\n0.704532 0.878972 0.920585 O\n0.578242 0.080618 0.925590 O\n0.368383 0.526169 0.923540 O\n0.973457 0.005322 0.748832 O\n0.131617 0.526169 0.423540 O\n0.526543 0.494678 0.748832 O\n0.347767 0.328512 0.924065 O\n0.631617 0.026169 0.576460 O\n0.295468 0.121028 0.079415 O\n0.847767 0.671488 0.575935 O\n0.631617 0.473831 0.076460 O\n0.868383 0.026169 0.076460 O\n0.368383 0.973831 0.423540 O\n0.847767 0.828512 0.075935 O\n0.421758 0.580618 0.574410 O\n0.704532 0.621028 0.420585 O\n0.795468 0.621028 0.920585 O\n0.973457 0.494678 0.248832 O\n0.473457 0.994678 0.751168 O\n0.078242 0.919382 0.574410 O\n0.347767 0.171488 0.424065 O\n0.026543 0.505322 0.751168 O\n0.026543 0.994678 0.251168 O\n0.152233 0.171488 0.924065 O\n0.921758 0.080618 0.425590 O\n0.204532 0.121028 0.579415 O\n0.652233 0.671488 0.075935 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Te",
"Ru",
"C",
"O"
],
"chemical_system": "C-O-Ru-Te",
"density": 3.065687043464316,
"density_atomic": 0.05342504384656409,
"volume": 2096.395097431502,
"volume_molar": 11.272130683309305,
"formula_full": "Te8 Ru16 C44 O44",
"formula_reduced": "Te2Ru4(CO)11",
"formula_anonymous": "A2B4C11D11",
"energy": -903.84223508,
"energy_per_atom": -8.070019956071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -870.23823508,
"band_gap": 1.6783,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0394667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.069000Z",
"spacegroup": 56
},
{
"id": "mp-777541",
"created_at": "2022-09-04T14:39:27.374995Z",
"structure_string": "Fe8 O4 F12\n1.0\n4.939652 0.000000 0.000000\n0.000000 6.051501 0.000000\n0.000000 0.000000 10.528280\nFe O F\n8 4 12\ndirect\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.487534 0.250000 0.739720 Fe\n0.012466 0.250000 0.239720 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.987534 0.750000 0.760280 Fe\n0.512466 0.750000 0.260280 Fe\n0.331141 0.250000 0.924018 O\n0.168859 0.250000 0.424018 O\n0.831141 0.750000 0.575982 O\n0.668859 0.750000 0.075982 O\n0.239153 0.750000 0.415382 F\n0.233203 0.007313 0.663426 F\n0.233203 0.492687 0.663426 F\n0.266797 0.492687 0.163426 F\n0.266797 0.007313 0.163426 F\n0.260847 0.750000 0.915382 F\n0.739153 0.250000 0.084618 F\n0.733203 0.507313 0.836574 F\n0.733203 0.992687 0.836574 F\n0.766797 0.992687 0.336574 F\n0.766797 0.507313 0.336574 F\n0.760847 0.250000 0.584618 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 3.8978300979410654,
"density_atomic": 0.07625956997927633,
"volume": 314.7145991843652,
"volume_molar": 7.896898397980118,
"formula_full": "Fe8 O4 F12",
"formula_reduced": "Fe2OF3",
"formula_anonymous": "AB2C3",
"energy": -164.85569601,
"energy_per_atom": -6.86898733375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.51569601,
"band_gap": 1.632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.454000Z",
"spacegroup": 62
}
]
}