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=energy_above_hull&page=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12191",
"results": [
{
"id": "mp-1226110",
"created_at": "2022-09-04T14:48:08.435459Z",
"structure_string": "Cr8 Co3 Ni1 S16\n1.0\n6.898935 0.000000 0.000000\n0.000000 6.898935 0.000000\n0.000000 0.000000 9.744333\nCr Co Ni S\n8 3 1 16\ndirect\n0.748905 0.000000 0.624558 Cr\n0.251302 0.500000 0.125442 Cr\n0.251095 0.000000 0.624558 Cr\n0.748698 0.500000 0.125442 Cr\n0.000000 0.251095 0.375442 Cr\n0.500000 0.748698 0.874558 Cr\n0.500000 0.251302 0.874558 Cr\n0.000000 0.748905 0.375442 Cr\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.249654 Co\n0.000000 0.500000 0.750346 Co\n0.500000 0.500000 0.500000 Ni\n0.760981 0.500000 0.369475 S\n0.260397 0.000000 0.869974 S\n0.239019 0.500000 0.369475 S\n0.739603 0.000000 0.869974 S\n0.500000 0.239019 0.630525 S\n0.000000 0.739603 0.130026 S\n0.500000 0.760981 0.630525 S\n0.000000 0.260397 0.130026 S\n0.241641 0.000000 0.379461 S\n0.740964 0.500000 0.878833 S\n0.758359 0.000000 0.379461 S\n0.259036 0.500000 0.878833 S\n0.500000 0.259036 0.121167 S\n0.000000 0.758359 0.620539 S\n0.500000 0.740964 0.121167 S\n0.000000 0.241641 0.620539 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cr",
"Co",
"Ni",
"S"
],
"chemical_system": "Co-Cr-Ni-S",
"density": 4.16939491826579,
"density_atomic": 0.060372868087451216,
"volume": 463.784492720165,
"volume_molar": 9.974912490950103,
"formula_full": "Cr8 Co3 Ni1 S16",
"formula_reduced": "Cr8Co3NiS16",
"formula_anonymous": "AB3C8D16",
"energy": -194.32902404,
"energy_per_atom": -6.940322287142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.28102404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6639404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.148000Z",
"spacegroup": 115
},
{
"id": "mp-1213966",
"created_at": "2022-09-04T14:48:08.445644Z",
"structure_string": "Cs6 Li4 Al2 Mo8 O32\n1.0\n-6.307362 6.307362 6.153223\n6.307362 -6.307362 6.153223\n6.307362 6.307362 -6.153223\nCs Li Al Mo O\n6 4 2 8 32\ndirect\n0.763000 0.375000 0.888000 Cs\n0.487000 0.875000 0.112000 Cs\n0.125000 0.237000 0.612000 Cs\n0.625000 0.513000 0.388000 Cs\n0.000000 0.000000 0.000000 Cs\n0.250000 0.750000 0.500000 Cs\n0.249424 0.375000 0.374424 Li\n0.000576 0.875000 0.625576 Li\n0.125000 0.750576 0.125576 Li\n0.625000 0.999424 0.874424 Li\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.381410 0.126348 0.443895 Mo\n0.682453 0.937516 0.556105 Mo\n0.062484 0.618590 0.744938 Mo\n0.868590 0.812484 0.244938 Mo\n0.873652 0.317547 0.255062 Mo\n0.567547 0.623652 0.755062 Mo\n0.187516 0.432453 0.056105 Mo\n0.376348 0.131410 0.943895 Mo\n0.245946 0.378960 0.193644 O\n0.185316 0.052302 0.806356 O\n0.947698 0.754054 0.133014 O\n0.004054 0.697698 0.633014 O\n0.621040 0.814684 0.866986 O\n0.064684 0.371040 0.366986 O\n0.302302 0.935316 0.306356 O\n0.628960 0.995946 0.693644 O\n0.269713 0.203030 0.380328 O\n0.822702 0.889385 0.619672 O\n0.110615 0.730287 0.933317 O\n0.980287 0.860615 0.433317 O\n0.796971 0.177298 0.066683 O\n0.427298 0.546971 0.566683 O\n0.139385 0.572702 0.119672 O\n0.453030 0.019713 0.880328 O\n0.521444 0.772196 0.395090 O\n0.377106 0.126355 0.604910 O\n0.873645 0.478556 0.250751 O\n0.728556 0.623645 0.750751 O\n0.227804 0.622894 0.749249 O\n0.872894 0.977804 0.249249 O\n0.376355 0.127106 0.104910 O\n0.022196 0.271444 0.895090 O\n0.585390 0.246383 0.498083 O\n0.748300 0.087307 0.501917 O\n0.912693 0.414610 0.660993 O\n0.664610 0.662693 0.160993 O\n0.753617 0.251700 0.339007 O\n0.501700 0.503617 0.839007 O\n0.337307 0.498300 0.001917 O\n0.496383 0.335390 0.998083 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Cs",
"Li",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Cs-Li-Mo-O",
"density": 3.660794071015282,
"density_atomic": 0.053106194659767264,
"volume": 979.1701388726068,
"volume_molar": 11.339808469768434,
"formula_full": "Cs6 Li4 Al2 Mo8 O32",
"formula_reduced": "Cs3Li2Al(MoO4)4",
"formula_anonymous": "AB2C3D4E16",
"energy": -386.0365816900001,
"energy_per_atom": -7.4237804171153865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.43658169,
"band_gap": 4.2898,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.678000Z",
"spacegroup": 122
},
{
"id": "mp-1096365",
"created_at": "2022-09-04T14:48:08.446813Z",
"structure_string": "Zn2 Co1 Cu1\n1.0\n-4.839654 5.054004 7.149338\n4.839654 -5.054004 7.149338\n4.839654 5.054004 -7.149338\nZn Co Cu\n2 1 1\ndirect\n0.000000 0.252264 0.252264 Zn\n0.000000 0.747736 0.747736 Zn\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Co",
"Cu"
],
"chemical_system": "Co-Cu-Zn",
"density": 0.6013173871479325,
"density_atomic": 0.005718528305205559,
"volume": 699.4806681919913,
"volume_molar": 105.30927606877566,
"formula_full": "Zn2 Co1 Cu1",
"formula_reduced": "Zn2CoCu",
"formula_anonymous": "ABC2",
"energy": -7.31549346,
"energy_per_atom": -1.828873365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.31549346,
"band_gap": 1.3969999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9998791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.497000Z",
"spacegroup": 71
},
{
"id": "mp-22919",
"created_at": "2022-09-04T14:48:08.447774Z",
"structure_string": "Ag1 I1\n1.0\n0.000000 3.084500 3.084500\n3.084500 0.000000 3.084500\n3.084500 3.084500 0.000000\nAg I\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 I\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ag",
"I"
],
"chemical_system": "Ag-I",
"density": 6.6422056414720885,
"density_atomic": 0.0340757698446197,
"volume": 58.69273120224999,
"volume_molar": 17.67279444443967,
"formula_full": "Ag1 I1",
"formula_reduced": "AgI",
"formula_anonymous": "AB",
"energy": -5.112435120000001,
"energy_per_atom": -2.5562175600000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.73343512,
"band_gap": 0.7684000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.276000Z",
"spacegroup": 225
},
{
"id": "mp-1222435",
"created_at": "2022-09-04T14:48:08.453160Z",
"structure_string": "Li1 V1 W1 O6\n1.0\n0.000000 -3.760749 0.000000\n-4.371003 -1.880375 1.769678\n-0.010686 0.000000 -6.662312\nLi V W O\n1 1 1 6\ndirect\n0.000421 0.999159 0.005693 Li\n0.182445 0.635109 0.350566 V\n0.821213 0.357574 0.635298 W\n0.013851 0.972297 0.303621 O\n0.985728 0.028543 0.712958 O\n0.322238 0.355524 0.111774 O\n0.666770 0.666461 0.888969 O\n0.695176 0.609647 0.430517 O\n0.312158 0.375685 0.560603 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Li",
"V",
"W",
"O"
],
"chemical_system": "Li-O-V-W",
"density": 5.117314511498381,
"density_atomic": 0.08212590258014961,
"volume": 109.58783669033747,
"volume_molar": 7.3328153125900535,
"formula_full": "Li1 V1 W1 O6",
"formula_reduced": "LiVWO6",
"formula_anonymous": "ABCD6",
"energy": -73.92256643,
"energy_per_atom": -8.213618492222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.66256643,
"band_gap": 2.7219,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.133000Z",
"spacegroup": 8
},
{
"id": "mp-558550",
"created_at": "2022-09-04T14:48:08.456618Z",
"structure_string": "Ag16 Mo8 Se12 O64\n1.0\n5.784979 0.000000 0.000000\n0.000000 16.107797 0.000000\n0.000000 0.000000 16.161415\nAg Mo Se O\n16 8 12 64\ndirect\n0.821646 0.250000 0.160267 Ag\n0.167930 0.076851 0.497322 Ag\n0.832070 0.076851 0.997322 Ag\n0.167930 0.423149 0.497322 Ag\n0.694718 0.750000 0.000652 Ag\n0.694718 0.250000 0.499348 Ag\n0.832070 0.423149 0.997322 Ag\n0.305282 0.750000 0.500652 Ag\n0.821646 0.750000 0.339733 Ag\n0.832070 0.576851 0.502678 Ag\n0.305282 0.250000 0.999348 Ag\n0.167930 0.576851 0.002678 Ag\n0.178354 0.750000 0.839733 Ag\n0.832070 0.923149 0.502678 Ag\n0.167930 0.923149 0.002678 Ag\n0.178354 0.250000 0.660267 Ag\n0.359744 0.411638 0.827280 Mo\n0.640256 0.911638 0.172720 Mo\n0.359744 0.588362 0.672720 Mo\n0.359744 0.911638 0.672720 Mo\n0.640256 0.588362 0.172720 Mo\n0.359744 0.088362 0.827280 Mo\n0.640256 0.088362 0.327280 Mo\n0.640256 0.411638 0.327280 Mo\n0.245324 0.750000 0.135883 Se\n0.754676 0.250000 0.864117 Se\n0.245324 0.250000 0.364117 Se\n0.330396 0.601083 0.360519 Se\n0.669604 0.898917 0.860519 Se\n0.330396 0.101083 0.139481 Se\n0.669604 0.398917 0.639481 Se\n0.754676 0.750000 0.635883 Se\n0.669604 0.601083 0.860519 Se\n0.669604 0.101083 0.639481 Se\n0.330396 0.398917 0.139481 Se\n0.330396 0.898917 0.360519 Se\n0.178426 0.162189 0.783131 O\n0.453067 0.850647 0.911093 O\n0.560556 0.667339 0.604440 O\n0.799064 0.554168 0.086188 O\n0.560556 0.832661 0.604440 O\n0.200936 0.445832 0.913812 O\n0.799064 0.945832 0.086188 O\n0.651853 0.121787 0.741861 O\n0.348147 0.378213 0.241861 O\n0.178426 0.662189 0.716869 O\n0.310521 0.000000 0.750000 O\n0.453067 0.649353 0.911093 O\n0.921195 0.138005 0.604145 O\n0.821574 0.162189 0.283131 O\n0.078805 0.861995 0.395855 O\n0.453067 0.350647 0.588907 O\n0.658971 0.497173 0.876529 O\n0.921195 0.861995 0.895855 O\n0.921195 0.361995 0.604145 O\n0.651853 0.878213 0.758139 O\n0.439444 0.332661 0.395560 O\n0.658971 0.997173 0.623471 O\n0.439444 0.167339 0.395560 O\n0.348147 0.878213 0.258139 O\n0.651853 0.378213 0.741861 O\n0.453067 0.149353 0.588907 O\n0.200936 0.945832 0.586188 O\n0.799064 0.054168 0.413812 O\n0.178426 0.837811 0.716869 O\n0.310521 0.500000 0.750000 O\n0.200936 0.554168 0.586188 O\n0.689479 0.500000 0.250000 O\n0.546933 0.850647 0.411093 O\n0.341029 0.997173 0.123471 O\n0.439444 0.667339 0.104440 O\n0.658971 0.502827 0.623471 O\n0.920854 0.250000 0.948266 O\n0.920854 0.750000 0.551734 O\n0.821574 0.662189 0.216869 O\n0.546933 0.350647 0.088907 O\n0.560556 0.332661 0.895560 O\n0.078805 0.138005 0.104145 O\n0.200936 0.054168 0.913812 O\n0.560556 0.167339 0.895560 O\n0.079146 0.250000 0.448266 O\n0.341029 0.002827 0.376529 O\n0.799064 0.445832 0.413812 O\n0.821574 0.837811 0.216869 O\n0.078805 0.638005 0.395855 O\n0.341029 0.497173 0.376529 O\n0.078805 0.361995 0.104145 O\n0.341029 0.502827 0.123471 O\n0.921195 0.638005 0.895855 O\n0.546933 0.649353 0.411093 O\n0.689479 0.000000 0.250000 O\n0.439444 0.832661 0.104440 O\n0.348147 0.121787 0.241861 O\n0.658971 0.002827 0.876529 O\n0.651853 0.621787 0.758139 O\n0.079146 0.750000 0.051734 O\n0.348147 0.621787 0.258139 O\n0.546933 0.149353 0.088907 O\n0.821574 0.337811 0.283131 O\n0.178426 0.337811 0.783131 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ag",
"Mo",
"Se",
"O"
],
"chemical_system": "Ag-Mo-O-Se",
"density": 4.923147149080397,
"density_atomic": 0.06640223282449365,
"volume": 1505.9734552045547,
"volume_molar": 9.069184128065384,
"formula_full": "Ag16 Mo8 Se12 O64",
"formula_reduced": "Ag4Mo2Se3O16",
"formula_anonymous": "A2B3C4D16",
"energy": -613.59531049,
"energy_per_atom": -6.1359531049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.01131049,
"band_gap": 1.5276999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1901368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.726000Z",
"spacegroup": 57
},
{
"id": "mp-1071956",
"created_at": "2022-09-04T14:48:08.458261Z",
"structure_string": "Ti2 N2 F2\n1.0\n3.062004 0.000000 0.000000\n0.000000 3.964387 0.000000\n0.000000 0.000000 7.870826\nTi N F\n2 2 2\ndirect\n0.500000 0.000000 0.895914 Ti\n0.000000 0.500000 0.104086 Ti\n0.500000 0.500000 0.939316 N\n0.000000 0.000000 0.060684 N\n0.000000 0.000000 0.724624 F\n0.500000 0.500000 0.275376 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"N",
"F"
],
"chemical_system": "F-N-Ti",
"density": 2.8110962917939206,
"density_atomic": 0.0627984814111299,
"volume": 95.54371164995415,
"volume_molar": 9.589628004814596,
"formula_full": "Ti2 N2 F2",
"formula_reduced": "TiNF",
"formula_anonymous": "ABC",
"energy": -51.06340954000001,
"energy_per_atom": -8.510568256666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.41740954,
"band_gap": 0.6517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.864000Z",
"spacegroup": 59
},
{
"id": "mp-864613",
"created_at": "2022-09-04T14:48:08.461095Z",
"structure_string": "Np1 Au3\n1.0\n0.000000 3.490050 3.490050\n3.490050 0.000000 3.490050\n3.490050 3.490050 0.000000\nNp Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Np",
"Au"
],
"chemical_system": "Au-Np",
"density": 16.1696970801742,
"density_atomic": 0.047047337291554886,
"volume": 85.02075208235026,
"volume_molar": 12.80017341402441,
"formula_full": "Np1 Au3",
"formula_reduced": "NpAu3",
"formula_anonymous": "AB3",
"energy": -23.49058039,
"energy_per_atom": -5.8726450975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.49058039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0611693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.868000Z",
"spacegroup": 225
},
{
"id": "mp-753578",
"created_at": "2022-09-04T14:48:08.462180Z",
"structure_string": "Sr2 La6 Mn2 O16\n1.0\n2.672629 -6.398601 0.000000\n2.672629 6.398601 0.000000\n0.000000 0.000000 10.886732\nSr La Mn O\n2 6 2 16\ndirect\n0.361887 0.638113 0.750000 Sr\n0.638113 0.361887 0.250000 Sr\n0.133942 0.866058 0.001838 La\n0.634606 0.365394 0.750000 La\n0.866058 0.133942 0.998162 La\n0.365394 0.634606 0.250000 La\n0.133942 0.866058 0.498162 La\n0.866058 0.133942 0.501838 La\n0.999354 0.000646 0.750000 Mn\n0.000646 0.999354 0.250000 Mn\n0.757005 0.752624 0.872304 O\n0.158810 0.841190 0.750000 O\n0.309639 0.690361 0.018620 O\n0.841255 0.158745 0.750000 O\n0.247376 0.242995 0.872304 O\n0.752624 0.757005 0.127696 O\n0.242995 0.247376 0.127696 O\n0.690361 0.309639 0.981380 O\n0.158745 0.841255 0.250000 O\n0.752624 0.757005 0.372304 O\n0.309639 0.690361 0.481380 O\n0.841190 0.158810 0.250000 O\n0.242995 0.247376 0.372304 O\n0.757005 0.752624 0.627696 O\n0.690361 0.309639 0.518620 O\n0.247376 0.242995 0.627696 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 6.12992312894919,
"density_atomic": 0.0698267958975279,
"volume": 372.3498932724262,
"volume_molar": 8.624397958682799,
"formula_full": "Sr2 La6 Mn2 O16",
"formula_reduced": "SrLa3MnO8",
"formula_anonymous": "ABC3D8",
"energy": -211.29030651,
"energy_per_atom": -8.126550250384614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.96230651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6533376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.735000Z",
"spacegroup": 63
},
{
"id": "mp-1111063",
"created_at": "2022-09-04T14:48:08.778958Z",
"structure_string": "Na2 Hg1 Mo1 F6\n1.0\n6.805263 0.000000 0.000000\n3.402632 5.893531 0.000000\n3.402632 1.964510 5.556474\nNa Hg Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Mo\n0.205721 0.794279 0.205721 F\n0.794279 0.794279 0.205721 F\n0.794279 0.205721 0.794279 F\n0.794279 0.205721 0.205721 F\n0.205721 0.794279 0.794279 F\n0.205721 0.205721 0.794279 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Hg",
"Mo",
"F"
],
"chemical_system": "F-Hg-Mo-Na",
"density": 3.4014967982691413,
"density_atomic": 0.04487249598326234,
"volume": 222.8536608199831,
"volume_molar": 13.420561143392353,
"formula_full": "Na2 Hg1 Mo1 F6",
"formula_reduced": "Na2HgMoF6",
"formula_anonymous": "ABC2D6",
"energy": -47.62824635,
"energy_per_atom": -4.762824634999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.65424635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.762000Z",
"spacegroup": 225
},
{
"id": "mp-558545",
"created_at": "2022-09-04T14:48:08.462608Z",
"structure_string": "C8 S4 N12 Cl12\n1.0\n7.765921 0.000000 0.000000\n0.000000 8.326056 0.000000\n0.000000 1.264525 12.512182\nC S N Cl\n8 4 12 12\ndirect\n0.025341 0.351251 0.159997 C\n0.769347 0.398471 0.239448 C\n0.474659 0.851251 0.159997 C\n0.730653 0.898471 0.239448 C\n0.230653 0.601529 0.760552 C\n0.974659 0.648749 0.840003 C\n0.525341 0.148749 0.840003 C\n0.269347 0.101529 0.760552 C\n0.037122 0.458339 0.339521 S\n0.462878 0.958339 0.339521 S\n0.537122 0.041661 0.660479 S\n0.962878 0.541661 0.660479 S\n0.372232 0.913610 0.229990 N\n0.830566 0.468552 0.321966 N\n0.354073 0.166622 0.838296 N\n0.645927 0.833378 0.161704 N\n0.330566 0.031448 0.678034 N\n0.169434 0.531448 0.678034 N\n0.145927 0.666622 0.838296 N\n0.669434 0.968552 0.321966 N\n0.854073 0.333378 0.161704 N\n0.127768 0.413610 0.229990 N\n0.872232 0.586390 0.770010 N\n0.627768 0.086390 0.770010 N\n0.451675 0.602411 0.771150 Cl\n0.068537 0.236973 0.445113 Cl\n0.048325 0.102411 0.771150 Cl\n0.548325 0.397589 0.228850 Cl\n0.628048 0.209724 0.950191 Cl\n0.931463 0.763027 0.554887 Cl\n0.431463 0.736973 0.445113 Cl\n0.371952 0.790276 0.049809 Cl\n0.128048 0.290276 0.049809 Cl\n0.871952 0.709724 0.950191 Cl\n0.951675 0.897589 0.228850 Cl\n0.568537 0.263027 0.554887 Cl\n",
"nsites": 36,
"nelements": 4,
"elements": [
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-S",
"density": 1.6786640079214665,
"density_atomic": 0.04449765781096615,
"volume": 809.0313461651018,
"volume_molar": 13.533612905162581,
"formula_full": "C8 S4 N12 Cl12",
"formula_reduced": "C2S(NCl)3",
"formula_anonymous": "AB2C3D3",
"energy": -219.76329983,
"energy_per_atom": -6.104536106388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.06329983,
"band_gap": 3.0037000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.341000Z",
"spacegroup": 14
},
{
"id": "mp-867163",
"created_at": "2022-09-04T14:48:08.470213Z",
"structure_string": "Sr2 Ag1 Pt1\n1.0\n0.000000 3.801523 3.801523\n3.801523 0.000000 3.801523\n3.801523 3.801523 0.000000\nSr Ag Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Ag",
"Pt"
],
"chemical_system": "Ag-Pt-Sr",
"density": 7.226844705704507,
"density_atomic": 0.036404672500683424,
"volume": 109.8760056123265,
"volume_molar": 16.542219298599502,
"formula_full": "Sr2 Ag1 Pt1",
"formula_reduced": "Sr2AgPt",
"formula_anonymous": "ABC2",
"energy": -14.36132713,
"energy_per_atom": -3.5903317825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.36132713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.190000Z",
"spacegroup": 225
}
]
}