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=nelements&page=10377",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10375",
"results": [
{
"id": "mp-696797",
"created_at": "2022-09-04T14:47:58.545851Z",
"structure_string": "H4 Se4 N4 O16\n1.0\n4.656368 0.000000 0.000000\n0.000000 7.583207 0.000000\n0.000000 0.000000 12.627748\nH Se N O\n4 4 4 16\ndirect\n0.281817 0.826904 0.391170 H\n0.718183 0.326904 0.108830 H\n0.218183 0.173096 0.891170 H\n0.781817 0.673096 0.608830 H\n0.727585 0.954559 0.374547 Se\n0.272415 0.454559 0.125453 Se\n0.772415 0.045441 0.874547 Se\n0.227585 0.545441 0.625453 Se\n0.813515 0.445611 0.379016 N\n0.186485 0.945611 0.120984 N\n0.686485 0.554389 0.879016 N\n0.313515 0.054389 0.620984 N\n0.570797 0.077907 0.282412 O\n0.429203 0.577907 0.217588 O\n0.929203 0.922093 0.782412 O\n0.070797 0.422093 0.717588 O\n0.846050 0.092132 0.470105 O\n0.153950 0.592132 0.029895 O\n0.653950 0.907868 0.970105 O\n0.346050 0.407868 0.529895 O\n0.988917 0.826071 0.331964 O\n0.011083 0.326071 0.168036 O\n0.511083 0.173929 0.831964 O\n0.488917 0.673929 0.668036 O\n0.473959 0.815902 0.431184 O\n0.526041 0.315902 0.068816 O\n0.026041 0.184098 0.931184 O\n0.973959 0.684098 0.568816 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-O-Se",
"density": 2.3532266145346363,
"density_atomic": 0.06279599088081703,
"volume": 445.8883378899506,
"volume_molar": 9.590008335770442,
"formula_full": "H4 Se4 N4 O16",
"formula_reduced": "HSeNO4",
"formula_anonymous": "ABCD4",
"energy": -138.78901953,
"energy_per_atom": -4.9567506974999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.79701953,
"band_gap": 0.2029999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0020546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.764000Z",
"spacegroup": 19
},
{
"id": "mp-1041855",
"created_at": "2022-09-04T14:47:59.133612Z",
"structure_string": "Ca6 As8 W6 O32\n1.0\n5.214541 0.000000 0.000000\n0.000000 10.505402 0.000000\n0.000000 9.008691 15.124683\nCa As W O\n6 8 6 32\ndirect\n0.027907 0.729250 0.267855 Ca\n0.527907 0.270750 0.232145 Ca\n0.972093 0.270750 0.732145 Ca\n0.472093 0.729250 0.767855 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.510662 0.954098 0.164572 As\n0.887088 0.598408 0.116902 As\n0.387088 0.401592 0.383098 As\n0.612912 0.598408 0.616902 As\n0.489338 0.045902 0.835428 As\n0.112912 0.401592 0.883098 As\n0.989338 0.954098 0.664572 As\n0.010662 0.045902 0.335428 As\n0.956843 0.787844 0.897229 W\n0.043157 0.212156 0.102771 W\n0.456843 0.212156 0.602771 W\n0.543157 0.787844 0.397229 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.987497 0.200289 0.226990 O\n0.352556 0.221075 0.490941 O\n0.821741 0.667319 0.184999 O\n0.880368 0.899298 0.328460 O\n0.178259 0.332681 0.815001 O\n0.512503 0.200289 0.726990 O\n0.321741 0.332681 0.315001 O\n0.925002 0.515617 0.610838 O\n0.173542 0.903314 0.605959 O\n0.012503 0.799711 0.773010 O\n0.619632 0.899298 0.828460 O\n0.074998 0.484383 0.389162 O\n0.728320 0.322485 0.056743 O\n0.826458 0.096686 0.394041 O\n0.169625 0.002080 0.865847 O\n0.669625 0.997920 0.634153 O\n0.228320 0.677515 0.443257 O\n0.678259 0.667319 0.684999 O\n0.673542 0.096686 0.894041 O\n0.425002 0.484383 0.889162 O\n0.330375 0.002080 0.365847 O\n0.830375 0.997920 0.134153 O\n0.647444 0.778925 0.509059 O\n0.852556 0.778925 0.009059 O\n0.271680 0.677515 0.943257 O\n0.487497 0.799711 0.273010 O\n0.119632 0.100702 0.671540 O\n0.326458 0.903314 0.105959 O\n0.147444 0.221075 0.990941 O\n0.574998 0.515617 0.110838 O\n0.771680 0.322485 0.556743 O\n0.380368 0.100702 0.171540 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"As",
"W",
"O"
],
"chemical_system": "As-Ca-O-W",
"density": 4.919954276895462,
"density_atomic": 0.06276077536592332,
"volume": 828.5429824092644,
"volume_molar": 9.595389357266912,
"formula_full": "Ca6 As8 W6 O32",
"formula_reduced": "Ca3As4W3O16",
"formula_anonymous": "A3B3C4D16",
"energy": -389.10690817,
"energy_per_atom": -7.482825157115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.49490817,
"band_gap": 1.0980000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0011279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.529000Z",
"spacegroup": 14
},
{
"id": "mp-1182586",
"created_at": "2022-09-04T14:47:59.210859Z",
"structure_string": "Ba4 Te4 S16 O36\n1.0\n5.397361 0.000000 0.000000\n0.000000 11.067234 0.000000\n0.000000 4.659237 21.070845\nBa Te S O\n4 4 16 36\ndirect\n0.329521 0.145387 0.592647 Ba\n0.829521 0.854613 0.907353 Ba\n0.670479 0.854613 0.407353 Ba\n0.170479 0.145387 0.092647 Ba\n0.013469 0.603862 0.687811 Te\n0.513469 0.396138 0.812189 Te\n0.986531 0.396138 0.312189 Te\n0.486531 0.603862 0.187811 Te\n0.299240 0.672231 0.602389 S\n0.799240 0.327769 0.897611 S\n0.700760 0.327769 0.397611 S\n0.200760 0.672231 0.102389 S\n0.771400 0.464750 0.639525 S\n0.271400 0.535250 0.860475 S\n0.228600 0.535250 0.360475 S\n0.728600 0.464750 0.139525 S\n0.137793 0.831821 0.543141 S\n0.637793 0.168179 0.956859 S\n0.862207 0.168179 0.456859 S\n0.362207 0.831821 0.043141 S\n0.905866 0.284785 0.681446 S\n0.405866 0.715215 0.818554 S\n0.094134 0.715215 0.318554 S\n0.594134 0.284785 0.181446 S\n0.131019 0.930740 0.579065 O\n0.631019 0.069260 0.920935 O\n0.868981 0.069260 0.420935 O\n0.368981 0.930740 0.079065 O\n0.316499 0.857270 0.490275 O\n0.816499 0.142730 0.009725 O\n0.683501 0.142730 0.509725 O\n0.183501 0.857270 0.990275 O\n0.890844 0.799855 0.522807 O\n0.390844 0.200145 0.977193 O\n0.109156 0.200145 0.477193 O\n0.609156 0.799855 0.022807 O\n0.820814 0.251912 0.747109 O\n0.320814 0.748088 0.752891 O\n0.179186 0.748088 0.252891 O\n0.679186 0.251912 0.247109 O\n0.791981 0.209588 0.639196 O\n0.291981 0.790412 0.860804 O\n0.208019 0.790412 0.360804 O\n0.708019 0.209588 0.139196 O\n0.178742 0.284148 0.675328 O\n0.678742 0.715852 0.824672 O\n0.821258 0.715852 0.324672 O\n0.321258 0.284148 0.175328 O\n0.780831 0.921810 0.690543 O\n0.280831 0.078190 0.809457 O\n0.219169 0.078190 0.309457 O\n0.719169 0.921810 0.190543 O\n0.928695 0.957561 0.726360 O\n0.428695 0.042439 0.773640 O\n0.071305 0.042439 0.273640 O\n0.571305 0.957561 0.226360 O\n0.421728 0.463232 0.513629 O\n0.921728 0.536768 0.986371 O\n0.578272 0.536768 0.486371 O\n0.078272 0.463232 0.013629 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ba",
"Te",
"S",
"O"
],
"chemical_system": "Ba-O-S-Te",
"density": 2.834834475013509,
"density_atomic": 0.04767039371526787,
"volume": 1258.642845670125,
"volume_molar": 12.632873971987419,
"formula_full": "Ba4 Te4 S16 O36",
"formula_reduced": "BaTeS4O9",
"formula_anonymous": "ABC4D9",
"energy": -332.1391815,
"energy_per_atom": -5.535653025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.3431815,
"band_gap": 0.5570000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.996473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.877000Z",
"spacegroup": 14
},
{
"id": "mp-623028",
"created_at": "2022-09-04T14:47:59.292764Z",
"structure_string": "Cs4 Nb2 Ag2 S8\n1.0\n0.000000 7.256399 12.590333\n2.998090 0.000000 12.590333\n2.998090 7.256399 0.000000\nCs Nb Ag S\n4 2 2 8\ndirect\n0.821436 0.821436 0.178564 Cs\n0.178564 0.178564 0.821436 Cs\n0.428564 0.428564 0.071436 Cs\n0.071436 0.071436 0.428564 Cs\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Ag\n0.743528 0.363190 0.067474 S\n0.424191 0.182526 0.886810 S\n0.886810 0.506472 0.424191 S\n0.182526 0.424191 0.506472 S\n0.067474 0.825809 0.743528 S\n0.363190 0.743528 0.825809 S\n0.506472 0.886810 0.182526 S\n0.825809 0.067474 0.363190 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Nb",
"Ag",
"S"
],
"chemical_system": "Ag-Cs-Nb-S",
"density": 3.606203484120718,
"density_atomic": 0.029206999921188394,
"volume": 547.8138817124009,
"volume_molar": 20.618826912212924,
"formula_full": "Cs4 Nb2 Ag2 S8",
"formula_reduced": "Cs2NbAgS4",
"formula_anonymous": "ABC2D4",
"energy": -83.26654045000001,
"energy_per_atom": -5.2041587781250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.24254045,
"band_gap": 2.2195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 70
},
{
"id": "mp-765469",
"created_at": "2022-09-04T14:48:06.154318Z",
"structure_string": "Li1 Ni7 O7 F1\n1.0\n2.980979 0.000000 0.000000\n0.000000 5.192707 0.000000\n0.000000 1.633179 9.761825\nLi Ni O F\n1 7 7 1\ndirect\n0.500000 0.252018 0.268776 Li\n0.500000 0.997674 0.992805 Ni\n0.000000 0.000132 0.493609 Ni\n0.500000 0.750278 0.744053 Ni\n0.500000 0.495540 0.496685 Ni\n0.000000 0.728028 0.256379 Ni\n0.000000 0.513048 0.998635 Ni\n0.000000 0.252877 0.745270 Ni\n0.500000 0.866190 0.372562 O\n0.000000 0.878897 0.874474 O\n0.500000 0.645076 0.118572 O\n0.500000 0.370515 0.881399 O\n0.000000 0.623930 0.627740 O\n0.000000 0.372986 0.378718 O\n0.500000 0.121195 0.626311 O\n0.000000 0.131615 0.124013 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 6.030741942289087,
"density_atomic": 0.1058854362298968,
"volume": 151.10671089139257,
"volume_molar": 5.687411767303694,
"formula_full": "Li1 Ni7 O7 F1",
"formula_reduced": "LiNi7O7F",
"formula_anonymous": "ABC7D7",
"energy": -100.96693111,
"energy_per_atom": -6.310433194375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.90893111,
"band_gap": 2.2198,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0056825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.619000Z",
"spacegroup": 6
},
{
"id": "mp-1047769",
"created_at": "2022-09-04T14:48:08.645983Z",
"structure_string": "Mg6 Mn6 As8 O32\n1.0\n5.267858 0.000000 0.000000\n0.000000 8.713788 0.000000\n0.000000 6.281230 15.211014\nMg Mn As O\n6 6 8 32\ndirect\n0.551636 0.316724 0.210361 Mg\n0.051636 0.683276 0.289639 Mg\n0.448364 0.683276 0.789639 Mg\n0.948364 0.316724 0.710361 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.496897 0.195326 0.625436 Mn\n0.503103 0.804674 0.374564 Mn\n0.996897 0.804674 0.874564 Mn\n0.003103 0.195326 0.125436 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.982319 0.031923 0.352810 As\n0.503976 0.417072 0.392543 As\n0.003976 0.582928 0.107457 As\n0.996024 0.417072 0.892543 As\n0.017681 0.968077 0.647190 As\n0.496024 0.582928 0.607457 As\n0.517681 0.031923 0.852810 As\n0.482319 0.968077 0.147190 As\n0.390531 0.820091 0.248130 O\n0.954242 0.751961 0.012248 O\n0.421129 0.394920 0.299195 O\n0.401133 0.162572 0.150309 O\n0.578871 0.605080 0.700805 O\n0.109469 0.820091 0.748130 O\n0.921129 0.605080 0.200805 O\n0.700414 0.504680 0.890131 O\n0.687101 0.072416 0.928465 O\n0.609469 0.179909 0.751870 O\n0.098867 0.162572 0.650309 O\n0.299586 0.495320 0.109869 O\n0.294320 0.569351 0.401885 O\n0.312899 0.927584 0.071535 O\n0.693923 0.977456 0.629212 O\n0.193923 0.022544 0.870788 O\n0.794320 0.430649 0.098115 O\n0.078871 0.394920 0.799195 O\n0.187101 0.927584 0.571535 O\n0.200414 0.495320 0.609869 O\n0.806077 0.977456 0.129212 O\n0.306077 0.022544 0.370788 O\n0.045758 0.248039 0.987752 O\n0.454242 0.248039 0.487752 O\n0.705680 0.430649 0.598115 O\n0.890531 0.179909 0.251870 O\n0.598867 0.837428 0.849691 O\n0.812899 0.072416 0.428465 O\n0.545758 0.751961 0.512248 O\n0.799586 0.504680 0.390131 O\n0.205680 0.569351 0.901885 O\n0.901133 0.837428 0.349691 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"As",
"O"
],
"chemical_system": "As-Mg-Mn-O",
"density": 3.773769087071594,
"density_atomic": 0.0744739053148529,
"volume": 698.2311425748375,
"volume_molar": 8.086242737694809,
"formula_full": "Mg6 Mn6 As8 O32",
"formula_reduced": "Mg3Mn3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -372.73749821,
"energy_per_atom": -7.168028811730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.74549821,
"band_gap": 1.8856,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9995833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.126000Z",
"spacegroup": 14
},
{
"id": "mp-1040270",
"created_at": "2022-09-04T14:48:08.153528Z",
"structure_string": "K1 Mg30 Si1 O32\n1.0\n8.597740 0.000000 0.000000\n0.000000 8.597740 0.000000\n0.000000 0.000000 8.608622\nK Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249216 0.249216 0.000000 Mg\n0.249216 0.750784 0.000000 Mg\n0.750784 0.249216 0.000000 Mg\n0.750784 0.750784 0.000000 Mg\n0.248970 0.248970 0.500000 Mg\n0.248970 0.751030 0.500000 Mg\n0.751030 0.248970 0.500000 Mg\n0.751030 0.751030 0.500000 Mg\n0.000000 0.250337 0.252432 Mg\n0.000000 0.749663 0.252432 Mg\n0.500000 0.248456 0.252017 Mg\n0.500000 0.751544 0.252017 Mg\n0.000000 0.250337 0.747568 Mg\n0.000000 0.749663 0.747568 Mg\n0.500000 0.248456 0.747983 Mg\n0.500000 0.751544 0.747983 Mg\n0.250337 0.000000 0.252432 Mg\n0.248456 0.500000 0.252017 Mg\n0.749663 0.000000 0.252432 Mg\n0.751544 0.500000 0.252017 Mg\n0.250337 0.000000 0.747568 Mg\n0.248456 0.500000 0.747983 Mg\n0.749663 0.000000 0.747568 Mg\n0.751544 0.500000 0.747983 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.273575 O\n0.000000 0.500000 0.250774 O\n0.500000 0.000000 0.250774 O\n0.500000 0.500000 0.223829 O\n0.000000 0.000000 0.726425 O\n0.000000 0.500000 0.749226 O\n0.500000 0.000000 0.749226 O\n0.500000 0.500000 0.776171 O\n0.251160 0.251160 0.248609 O\n0.251160 0.748840 0.248609 O\n0.748840 0.251160 0.248609 O\n0.748840 0.748840 0.248609 O\n0.251160 0.251160 0.751391 O\n0.251160 0.748840 0.751391 O\n0.748840 0.251160 0.751391 O\n0.748840 0.748840 0.751391 O\n0.000000 0.276288 0.000000 O\n0.000000 0.723712 0.000000 O\n0.500000 0.283105 0.000000 O\n0.500000 0.716895 0.000000 O\n0.000000 0.255875 0.500000 O\n0.000000 0.744125 0.500000 O\n0.500000 0.255449 0.500000 O\n0.500000 0.744551 0.500000 O\n0.276288 0.000000 0.000000 O\n0.283105 0.500000 0.000000 O\n0.723712 0.000000 0.000000 O\n0.716895 0.500000 0.000000 O\n0.255875 0.000000 0.500000 O\n0.255449 0.500000 0.500000 O\n0.744125 0.000000 0.500000 O\n0.744551 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 3.4139647402002407,
"density_atomic": 0.10057214665533229,
"volume": 636.3590927350137,
"volume_molar": 5.987881297431478,
"formula_full": "K1 Mg30 Si1 O32",
"formula_reduced": "KMg30SiO32",
"formula_anonymous": "ABC30D32",
"energy": -399.80102508,
"energy_per_atom": -6.246891016875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.81702508,
"band_gap": 0.3368000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.020247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.908000Z",
"spacegroup": 123
},
{
"id": "mp-1112470",
"created_at": "2022-09-04T14:47:57.946579Z",
"structure_string": "K2 Ga1 Ag1 Br6\n1.0\n0.000000 5.410677 5.410677\n5.410677 0.000000 5.410677\n5.410677 5.410677 0.000000\nK Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.760820 0.239180 0.239180 Br\n0.239180 0.239180 0.760820 Br\n0.239180 0.760820 0.760820 Br\n0.239180 0.760820 0.239180 Br\n0.760820 0.239180 0.760820 Br\n0.760820 0.760820 0.239180 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ga",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ga-K",
"density": 3.8536897192378468,
"density_atomic": 0.031565682083224446,
"volume": 316.79974390017986,
"volume_molar": 19.078126504988347,
"formula_full": "K2 Ga1 Ag1 Br6",
"formula_reduced": "K2GaAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.572084360000005,
"energy_per_atom": -3.1572084360000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.36808436,
"band_gap": 0.0236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.917000Z",
"spacegroup": 225
},
{
"id": "mp-6224",
"created_at": "2022-09-04T14:47:59.156871Z",
"structure_string": "Li4 Sc4 Si4 O16\n1.0\n4.864246 0.000000 0.000000\n0.000000 6.032788 0.000000\n0.000000 0.000000 10.529915\nLi Sc Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.505435 0.250000 0.225312 Sc\n0.994565 0.250000 0.725312 Sc\n0.494565 0.750000 0.774688 Sc\n0.005435 0.750000 0.274688 Sc\n0.566257 0.750000 0.091542 Si\n0.433743 0.250000 0.908458 Si\n0.933743 0.750000 0.591542 Si\n0.066257 0.250000 0.408458 Si\n0.784387 0.539583 0.668777 O\n0.215613 0.460417 0.331223 O\n0.715613 0.539583 0.168777 O\n0.784387 0.960417 0.668777 O\n0.284387 0.039583 0.831223 O\n0.766448 0.250000 0.899152 O\n0.284387 0.460417 0.831223 O\n0.215613 0.039583 0.331223 O\n0.233552 0.750000 0.100848 O\n0.733552 0.250000 0.399152 O\n0.804481 0.750000 0.448097 O\n0.266448 0.750000 0.600848 O\n0.695519 0.750000 0.948097 O\n0.304481 0.250000 0.051903 O\n0.195519 0.250000 0.551903 O\n0.715613 0.960417 0.168777 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Sc",
"Si",
"O"
],
"chemical_system": "Li-O-Sc-Si",
"density": 3.094944278671294,
"density_atomic": 0.09061489082157677,
"volume": 308.9999860523231,
"volume_molar": 6.645862181589737,
"formula_full": "Li4 Sc4 Si4 O16",
"formula_reduced": "LiScSiO4",
"formula_anonymous": "ABCD4",
"energy": -228.30606088,
"energy_per_atom": -8.153787888571427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.31406088,
"band_gap": 4.612299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.068000Z",
"spacegroup": 62
},
{
"id": "mp-1518664",
"created_at": "2022-09-04T14:47:59.162277Z",
"structure_string": "K1 La1 Nb2 O6\n1.0\n0.000000 -4.077794 -4.077794\n4.077794 0.000000 -4.077794\n4.077794 -4.077794 0.000000\nK La Nb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"La",
"Nb",
"O"
],
"chemical_system": "K-La-Nb-O",
"density": 5.630207925133265,
"density_atomic": 0.07373847587308434,
"volume": 135.61441135848256,
"volume_molar": 8.166890742853248,
"formula_full": "K1 La1 Nb2 O6",
"formula_reduced": "KLaNb2O6",
"formula_anonymous": "ABC2D6",
"energy": -86.44711213,
"energy_per_atom": -8.644711212999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.32511212999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.998000Z",
"spacegroup": 225
},
{
"id": "mp-725644",
"created_at": "2022-09-04T14:48:06.091205Z",
"structure_string": "As2 Pb4 Cl4 O6\n1.0\n5.702944 0.000000 0.000000\n0.000000 6.910647 0.000000\n0.000000 0.058275 9.115516\nAs Pb Cl O\n2 4 4 6\ndirect\n0.250000 0.733394 0.286294 As\n0.750000 0.266606 0.713706 As\n0.250000 0.293340 0.449510 Pb\n0.750000 0.706660 0.550490 Pb\n0.250000 0.577588 0.858162 Pb\n0.750000 0.422412 0.141838 Pb\n0.250000 0.270766 0.100255 Cl\n0.750000 0.729234 0.899745 Cl\n0.250000 0.891368 0.639205 Cl\n0.750000 0.108632 0.360795 Cl\n0.250000 0.728324 0.099157 O\n0.750000 0.271676 0.900843 O\n0.486557 0.586425 0.351285 O\n0.986557 0.413575 0.648715 O\n0.513443 0.413575 0.648715 O\n0.013443 0.586425 0.351285 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"As",
"Pb",
"Cl",
"O"
],
"chemical_system": "As-Cl-O-Pb",
"density": 5.622699286401808,
"density_atomic": 0.04453699473526414,
"volume": 359.25190047300816,
"volume_molar": 13.521659455912285,
"formula_full": "As2 Pb4 Cl4 O6",
"formula_reduced": "AsPb2Cl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -85.21719032,
"energy_per_atom": -5.326074395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.63919032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.368000Z",
"spacegroup": 11
},
{
"id": "mp-1218407",
"created_at": "2022-09-04T14:47:59.169158Z",
"structure_string": "Sr4 Mn1 Ru1 O8\n1.0\n3.926943 0.000000 0.000000\n0.000000 3.926943 0.000000\n0.000000 0.000000 12.680844\nSr Mn Ru O\n4 1 1 8\ndirect\n0.500000 0.500000 0.137708 Sr\n0.000000 0.000000 0.652078 Sr\n0.000000 0.000000 0.347922 Sr\n0.500000 0.500000 0.862292 Sr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.338886 O\n0.000000 0.000000 0.841903 O\n0.000000 0.000000 0.158097 O\n0.500000 0.500000 0.661114 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Ru",
"O"
],
"chemical_system": "Mn-O-Ru-Sr",
"density": 5.387805392783498,
"density_atomic": 0.07159301970796535,
"volume": 195.54979042799584,
"volume_molar": 8.411631168184941,
"formula_full": "Sr4 Mn1 Ru1 O8",
"formula_reduced": "Sr4MnRuO8",
"formula_anonymous": "ABC4D8",
"energy": -101.12684975,
"energy_per_atom": -7.223346410714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.96284975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0146498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.351000Z",
"spacegroup": 123
}
]
}