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=10171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=10169",
"results": [
{
"id": "mp-17567",
"created_at": "2022-09-04T14:44:31.140779Z",
"structure_string": "Ce4 Zn6 Ge12\n1.0\n2.998676 -12.169324 0.000000\n2.998676 12.169324 0.000000\n0.000000 0.000000 5.994537\nCe Zn Ge\n4 6 12\ndirect\n0.106565 0.893435 0.750000 Ce\n0.893435 0.106565 0.250000 Ce\n0.605685 0.394315 0.250000 Ce\n0.394315 0.605685 0.750000 Ce\n0.768987 0.768987 0.000000 Zn\n0.660513 0.339487 0.750000 Zn\n0.768987 0.768987 0.500000 Zn\n0.231013 0.231013 0.000000 Zn\n0.339487 0.660513 0.250000 Zn\n0.231013 0.231013 0.500000 Zn\n0.983589 0.583787 0.033879 Ge\n0.016411 0.416213 0.533879 Ge\n0.416213 0.016411 0.033879 Ge\n0.583787 0.983589 0.533879 Ge\n0.016411 0.416213 0.966121 Ge\n0.983589 0.583787 0.466121 Ge\n0.583787 0.983589 0.966121 Ge\n0.442559 0.557441 0.250000 Ge\n0.927782 0.072218 0.750000 Ge\n0.072218 0.927782 0.250000 Ge\n0.557441 0.442559 0.750000 Ge\n0.416213 0.016411 0.466121 Ge\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Ge"
],
"chemical_system": "Ce-Ge-Zn",
"density": 6.925237201197312,
"density_atomic": 0.050285299622220364,
"volume": 437.50360771994906,
"volume_molar": 11.975946857715254,
"formula_full": "Ce4 Zn6 Ge12",
"formula_reduced": "Ce2(ZnGe2)3",
"formula_anonymous": "A2B3C6",
"energy": -95.38954036,
"energy_per_atom": -4.335888198181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.38954036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0115635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.504000Z",
"spacegroup": 63
},
{
"id": "mp-1195642",
"created_at": "2022-09-04T14:44:30.295805Z",
"structure_string": "Mg10 Si4 O16 F4\n1.0\n4.776557 0.000000 0.000000\n0.000000 7.901848 0.000000\n0.000000 3.399886 9.801454\nMg Si O F\n10 4 16 4\ndirect\n0.491353 0.421064 0.386424 Mg\n0.991353 0.578936 0.113576 Mg\n0.508647 0.578936 0.613576 Mg\n0.008647 0.421064 0.886424 Mg\n0.006913 0.197687 0.671975 Mg\n0.506913 0.802313 0.828025 Mg\n0.993087 0.802313 0.328025 Mg\n0.493087 0.197687 0.171975 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.076740 0.796653 0.642346 Si\n0.576740 0.203347 0.857654 Si\n0.923260 0.203347 0.357654 Si\n0.423260 0.796653 0.142346 Si\n0.775926 0.207177 0.501935 O\n0.275926 0.792823 0.998065 O\n0.224074 0.792823 0.498065 O\n0.724074 0.207177 0.001935 O\n0.270638 0.624729 0.258699 O\n0.770638 0.375271 0.241301 O\n0.729362 0.375271 0.741301 O\n0.229362 0.624729 0.758699 O\n0.224139 0.974112 0.666603 O\n0.724139 0.025888 0.833397 O\n0.775861 0.025888 0.333397 O\n0.275861 0.974112 0.166603 O\n0.735253 0.793343 0.644718 O\n0.235253 0.206657 0.855282 O\n0.264747 0.206657 0.355282 O\n0.764747 0.793343 0.144718 O\n0.273376 0.396239 0.558950 F\n0.773376 0.603761 0.941050 F\n0.726624 0.603761 0.441050 F\n0.226624 0.396239 0.058950 F\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-Mg-O-Si",
"density": 3.0853847457091206,
"density_atomic": 0.09190619261168648,
"volume": 369.9424275320995,
"volume_molar": 6.552486387336478,
"formula_full": "Mg10 Si4 O16 F4",
"formula_reduced": "Mg5Si2(O4F)2",
"formula_anonymous": "A2B2C5D8",
"energy": -238.08864514000004,
"energy_per_atom": -7.002607210000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.24864514,
"band_gap": 4.9129000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.010000Z",
"spacegroup": 14
},
{
"id": "mp-545387",
"created_at": "2022-09-04T14:44:30.345896Z",
"structure_string": "K4 C1 O4\n1.0\n3.857002 -3.785440 0.000000\n3.857002 3.785440 0.000000\n0.141795 0.000000 5.402399\nK C O\n4 1 4\ndirect\n0.545889 0.576767 0.122425 K\n0.126309 0.126309 0.126309 K\n0.122425 0.545889 0.576767 K\n0.576767 0.122425 0.545889 K\n0.848889 0.848889 0.848889 C\n0.998256 0.690593 0.009320 O\n0.009320 0.998256 0.690593 O\n0.696712 0.696712 0.696712 O\n0.690593 0.009320 0.998256 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"C",
"O"
],
"chemical_system": "C-K-O",
"density": 2.4462742356192573,
"density_atomic": 0.0570505225250113,
"volume": 157.75490918692893,
"volume_molar": 10.555802985607812,
"formula_full": "K4 C1 O4",
"formula_reduced": "K4CO4",
"formula_anonymous": "AB4C4",
"energy": -47.35342143,
"energy_per_atom": -5.26149127,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.60542143000001,
"band_gap": 2.4594,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.010000Z",
"spacegroup": 146
},
{
"id": "mp-560032",
"created_at": "2022-09-04T14:44:30.346769Z",
"structure_string": "Na4 Nb8 As4 O32\n1.0\n8.759681 0.000000 0.000000\n0.000000 4.981661 0.000000\n0.000000 2.705463 15.111467\nNa Nb As O\n4 8 4 32\ndirect\n0.021910 0.463029 0.619274 Na\n0.521910 0.536971 0.880726 Na\n0.978090 0.536971 0.380726 Na\n0.478090 0.463029 0.119274 Na\n0.793048 0.948817 0.018965 Nb\n0.206952 0.051183 0.981035 Nb\n0.293048 0.051183 0.481035 Nb\n0.706952 0.948817 0.518965 Nb\n0.571242 0.545940 0.360664 Nb\n0.928758 0.545940 0.860664 Nb\n0.071242 0.454060 0.139336 Nb\n0.428758 0.454060 0.639336 Nb\n0.738917 0.109997 0.734408 As\n0.238917 0.890003 0.765592 As\n0.761083 0.109997 0.234408 As\n0.261083 0.890003 0.265592 As\n0.624700 0.777033 0.995563 O\n0.557634 0.229911 0.746324 O\n0.379207 0.673863 0.742436 O\n0.120793 0.673863 0.242436 O\n0.048230 0.185006 0.062479 O\n0.892239 0.652090 0.107354 O\n0.375300 0.222967 0.004437 O\n0.712866 0.303772 0.433399 O\n0.107761 0.347910 0.892646 O\n0.879207 0.326137 0.757564 O\n0.243987 0.205513 0.700792 O\n0.783379 0.102666 0.624593 O\n0.875300 0.777033 0.495563 O\n0.607761 0.652090 0.607354 O\n0.451770 0.185006 0.562479 O\n0.212866 0.696228 0.066601 O\n0.287134 0.696228 0.566601 O\n0.216621 0.897334 0.375407 O\n0.756013 0.794487 0.299208 O\n0.942366 0.229911 0.246324 O\n0.057634 0.770089 0.753676 O\n0.124700 0.222967 0.504437 O\n0.442366 0.770089 0.253676 O\n0.256013 0.205513 0.200792 O\n0.716621 0.102666 0.124593 O\n0.620793 0.326137 0.257564 O\n0.787134 0.303772 0.933399 O\n0.548230 0.814994 0.437521 O\n0.951770 0.814994 0.937521 O\n0.743987 0.794487 0.799208 O\n0.283379 0.897334 0.875407 O\n0.392239 0.347910 0.392646 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Nb",
"As",
"O"
],
"chemical_system": "As-Na-Nb-O",
"density": 4.147068957287623,
"density_atomic": 0.07279007197796743,
"volume": 659.4305884809257,
"volume_molar": 8.273299636003687,
"formula_full": "Na4 Nb8 As4 O32",
"formula_reduced": "NaNb2AsO8",
"formula_anonymous": "ABC2D8",
"energy": -386.75658302,
"energy_per_atom": -8.057428812916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.77258302,
"band_gap": 2.6985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.579000Z",
"spacegroup": 14
},
{
"id": "mp-1179025",
"created_at": "2022-09-04T14:44:30.364189Z",
"structure_string": "Ti3 Bi4 O12\n1.0\n2.704791 2.760429 0.000000\n-2.704791 2.760429 0.000000\n0.000000 2.392897 16.809409\nTi Bi O\n3 4 12\ndirect\n0.364722 0.364722 0.257035 Ti\n0.635278 0.635278 0.742965 Ti\n0.500000 0.500000 0.000000 Ti\n0.860444 0.860444 0.132461 Bi\n0.222244 0.222244 0.576506 Bi\n0.777756 0.777756 0.423494 Bi\n0.139556 0.139556 0.867539 Bi\n0.465008 0.465008 0.118477 O\n0.534992 0.534992 0.881523 O\n0.589141 0.106691 0.767379 O\n0.249733 0.750267 0.500000 O\n0.410859 0.893309 0.232621 O\n0.750267 0.249733 0.500000 O\n0.106691 0.589141 0.767379 O\n0.000000 0.500000 0.000000 O\n0.677075 0.677075 0.636732 O\n0.322925 0.322925 0.363268 O\n0.893309 0.410859 0.232621 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ti",
"density": 7.750047518997614,
"density_atomic": 0.07569389735484511,
"volume": 251.01098852038203,
"volume_molar": 7.955913185139393,
"formula_full": "Ti3 Bi4 O12",
"formula_reduced": "Ti3(BiO3)4",
"formula_anonymous": "A3B4C12",
"energy": -146.31131938,
"energy_per_atom": -7.700595756842104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.06731938,
"band_gap": 1.5420000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.007000Z",
"spacegroup": 12
},
{
"id": "mp-540839",
"created_at": "2022-09-04T14:44:30.367453Z",
"structure_string": "Cs4 Pb4 I12\n1.0\n4.878714 0.000000 0.000000\n0.000000 10.811909 0.000000\n0.000000 0.000000 18.213174\nCs Pb I\n4 4 12\ndirect\n0.750000 0.581606 0.172203 Cs\n0.250000 0.418394 0.827797 Cs\n0.750000 0.081606 0.327797 Cs\n0.250000 0.918394 0.672203 Cs\n0.250000 0.661221 0.439206 Pb\n0.750000 0.338779 0.560794 Pb\n0.250000 0.161221 0.060794 Pb\n0.750000 0.838779 0.939206 Pb\n0.750000 0.836222 0.500604 I\n0.250000 0.163778 0.499396 I\n0.750000 0.336222 0.999396 I\n0.250000 0.663778 0.000604 I\n0.250000 0.528690 0.611645 I\n0.750000 0.471310 0.388355 I\n0.250000 0.028690 0.888355 I\n0.750000 0.971310 0.111645 I\n0.250000 0.797225 0.288475 I\n0.750000 0.202775 0.711525 I\n0.250000 0.297225 0.211525 I\n0.750000 0.702775 0.788475 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cs",
"Pb",
"I"
],
"chemical_system": "Cs-I-Pb",
"density": 4.983584807356961,
"density_atomic": 0.020817885599278437,
"volume": 960.7123597937926,
"volume_molar": 28.92772530274992,
"formula_full": "Cs4 Pb4 I12",
"formula_reduced": "CsPbI3",
"formula_anonymous": "ABC3",
"energy": -62.03518484,
"energy_per_atom": -3.101759242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.48718484,
"band_gap": 2.5181,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.869000Z",
"spacegroup": 62
},
{
"id": "mp-1247364",
"created_at": "2022-09-04T14:44:30.389250Z",
"structure_string": "Li12 Cu4 N8\n1.0\n5.988551 0.000000 -0.252714\n0.000000 7.336699 0.000000\n-3.406579 0.000000 5.659261\nLi Cu N\n12 4 8\ndirect\n0.258070 0.997766 0.912415 Li\n0.741930 0.497766 0.587585 Li\n0.741930 0.002234 0.087585 Li\n0.258070 0.502234 0.412415 Li\n0.258014 0.502264 0.845445 Li\n0.741986 0.002264 0.654555 Li\n0.741986 0.497736 0.154555 Li\n0.258014 0.997736 0.345445 Li\n0.657813 0.280626 0.829120 Li\n0.342187 0.780626 0.670880 Li\n0.342187 0.719374 0.170880 Li\n0.657813 0.219374 0.329120 Li\n0.146132 0.196795 0.572948 Cu\n0.853868 0.696795 0.927052 Cu\n0.853868 0.803205 0.427052 Cu\n0.146132 0.303205 0.072948 Cu\n0.450668 0.045781 0.725306 N\n0.549332 0.545781 0.774694 N\n0.549332 0.954219 0.274694 N\n0.450668 0.454219 0.225306 N\n0.992819 0.250013 0.746247 N\n0.007181 0.750013 0.753753 N\n0.007181 0.749987 0.253753 N\n0.992819 0.249987 0.246247 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Cu",
"N"
],
"chemical_system": "Cu-Li-N",
"density": 3.08034709158042,
"density_atomic": 0.09903837494962456,
"volume": 242.33030895556894,
"volume_molar": 6.080613462269686,
"formula_full": "Li12 Cu4 N8",
"formula_reduced": "Li3CuN2",
"formula_anonymous": "AB2C3",
"energy": -110.52345875,
"energy_per_atom": -4.605144114583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.63545875,
"band_gap": 0.0154,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.824000Z",
"spacegroup": 64
},
{
"id": "mp-1226001",
"created_at": "2022-09-04T14:44:30.809373Z",
"structure_string": "Co1 Pd1\n1.0\n4.363667 -1.345933 0.000000\n4.363667 1.345933 0.000000\n3.948526 0.000000 2.293963\nCo Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Co",
"Pd"
],
"chemical_system": "Co-Pd",
"density": 10.189907488813713,
"density_atomic": 0.07422300760529091,
"volume": 26.945822656982067,
"volume_molar": 8.11357684671716,
"formula_full": "Co1 Pd1",
"formula_reduced": "CoPd",
"formula_anonymous": "AB",
"energy": -12.09427922,
"energy_per_atom": -6.04713961,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.09427922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.108182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.247000Z",
"spacegroup": 166
},
{
"id": "mp-1028269",
"created_at": "2022-09-04T14:44:30.845235Z",
"structure_string": "Mg14 Al1 V1\n1.0\n6.253314 0.021263 0.000000\n-3.108242 5.383633 0.000000\n0.000000 0.000000 10.286929\nMg Al V\n14 1 1\ndirect\n0.167152 0.333575 0.625000 Mg\n0.167091 0.833545 0.625000 Mg\n0.667537 0.335068 0.125000 Mg\n0.665745 0.332884 0.625000 Mg\n0.667537 0.832468 0.125000 Mg\n0.665745 0.832860 0.625000 Mg\n0.329539 0.163630 0.368222 Mg\n0.329539 0.163630 0.881778 Mg\n0.329539 0.665909 0.368222 Mg\n0.329539 0.665909 0.881778 Mg\n0.836087 0.168044 0.373989 Mg\n0.836087 0.168044 0.876011 Mg\n0.837557 0.668779 0.372690 Mg\n0.837557 0.668779 0.877310 Mg\n0.168129 0.334064 0.125000 Al\n0.165622 0.832811 0.125000 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Al",
"V"
],
"chemical_system": "Al-Mg-V",
"density": 2.001256342074472,
"density_atomic": 0.046110178910013226,
"volume": 346.99496679952074,
"volume_molar": 13.060328331739004,
"formula_full": "Mg14 Al1 V1",
"formula_reduced": "Mg14AlV",
"formula_anonymous": "ABC14",
"energy": -34.06594465,
"energy_per_atom": -2.129121540625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.06594465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6136984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.538000Z",
"spacegroup": 38
},
{
"id": "mp-818409",
"created_at": "2022-09-04T14:44:30.563549Z",
"structure_string": "Mo8 P6 O49\n1.0\n8.677956 0.000000 0.000000\n4.190304 9.895176 0.000000\n1.845960 0.264358 13.416290\nMo P O\n8 6 49\ndirect\n0.699392 0.408050 0.828698 Mo\n0.300608 0.591950 0.171302 Mo\n0.378662 0.872671 0.743683 Mo\n0.621338 0.127329 0.256317 Mo\n0.727642 0.793060 0.475529 Mo\n0.272358 0.206940 0.524471 Mo\n0.842557 0.608128 0.049372 Mo\n0.157443 0.391872 0.950628 Mo\n0.790570 0.657889 0.695908 P\n0.209430 0.342111 0.304092 P\n0.462186 0.700936 0.957433 P\n0.537814 0.299064 0.042567 P\n0.101803 0.193930 0.764541 P\n0.898197 0.806070 0.235459 P\n0.575318 0.366672 0.763531 O\n0.424682 0.633328 0.236469 O\n0.776876 0.516707 0.733931 O\n0.223124 0.483293 0.266069 O\n0.532709 0.574193 0.889080 O\n0.467291 0.425807 0.110920 O\n0.907402 0.252075 0.797268 O\n0.092598 0.747925 0.202732 O\n0.909688 0.495725 0.935575 O\n0.090312 0.504275 0.064425 O\n0.624903 0.764094 0.749122 O\n0.375097 0.235906 0.250878 O\n0.313364 0.759596 0.699580 O\n0.686636 0.240404 0.300420 O\n0.418174 0.963083 0.639944 O\n0.581826 0.036917 0.360056 O\n0.366623 0.827592 0.898805 O\n0.633377 0.172408 0.101195 O\n0.586984 0.048032 0.815468 O\n0.413016 0.951968 0.184532 O\n0.722402 0.928708 0.535568 O\n0.277598 0.071292 0.464432 O\n0.530871 0.816549 0.450762 O\n0.469129 0.183451 0.549238 O\n0.767702 0.655135 0.580449 O\n0.232298 0.344865 0.419551 O\n0.873070 0.773674 0.023636 O\n0.126930 0.226326 0.976364 O\n0.609537 0.711171 0.001502 O\n0.390463 0.288829 0.998498 O\n0.756446 0.529046 0.142166 O\n0.243554 0.470954 0.857834 O\n0.186647 0.267788 0.815842 O\n0.813353 0.732212 0.184158 O\n0.167768 0.040852 0.786272 O\n0.832232 0.959148 0.213728 O\n0.120282 0.227627 0.649941 O\n0.879718 0.772373 0.350059 O\n0.948705 0.667612 0.712858 O\n0.051295 0.332388 0.287142 O\n0.331770 0.677385 0.040843 O\n0.668230 0.322615 0.959157 O\n0.220795 0.598903 0.549877 O\n0.779205 0.401097 0.450123 O\n0.740777 0.001995 0.792603 O\n0.259223 0.998005 0.207397 O\n0.167889 0.714397 0.514320 O\n0.832111 0.285603 0.485680 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 2.504141152074054,
"density_atomic": 0.054684865124553464,
"volume": 1152.055506702037,
"volume_molar": 11.012445118559986,
"formula_full": "Mo8 P6 O49",
"formula_reduced": "Mo8P6O49",
"formula_anonymous": "A6B8C49",
"energy": -448.83805804,
"energy_per_atom": -7.12441361968254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.33305804,
"band_gap": 0.0148999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0019424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.972000Z",
"spacegroup": 2
},
{
"id": "mp-1212280",
"created_at": "2022-09-04T14:44:30.573350Z",
"structure_string": "Na8 U4 Mo8 H12 O44\n1.0\n-7.139125 0.000000 2.377749\n0.000000 -12.256488 0.000000\n8.178241 0.000000 11.810520\nNa U Mo H O\n8 4 8 12 44\ndirect\n0.161355 0.916781 0.363435 Na\n0.838645 0.083219 0.636565 Na\n0.338645 0.416781 0.136565 Na\n0.661355 0.583219 0.863435 Na\n0.260652 0.591550 0.363544 Na\n0.739348 0.408450 0.636456 Na\n0.239348 0.091550 0.136456 Na\n0.760652 0.908450 0.863544 Na\n0.794413 0.700238 0.343788 U\n0.205587 0.299762 0.656212 U\n0.705587 0.200238 0.156212 U\n0.294413 0.799762 0.843788 U\n0.611413 0.882150 0.088714 Mo\n0.388587 0.117850 0.911286 Mo\n0.888587 0.382150 0.411286 Mo\n0.111413 0.617850 0.588714 Mo\n0.868498 0.506998 0.131919 Mo\n0.131502 0.493002 0.868081 Mo\n0.631502 0.006998 0.368081 Mo\n0.368498 0.993002 0.631919 Mo\n0.400233 0.236901 0.450254 H\n0.599767 0.763099 0.549746 H\n0.099767 0.736901 0.049746 H\n0.900233 0.263099 0.950254 H\n0.022477 0.939023 0.140854 H\n0.977523 0.060977 0.859146 H\n0.477523 0.439023 0.359146 H\n0.522477 0.560977 0.640854 H\n0.184171 0.264002 0.241758 H\n0.815829 0.735998 0.758242 H\n0.315829 0.764002 0.258242 H\n0.684171 0.235998 0.741758 H\n0.451797 0.598169 0.158461 O\n0.548203 0.401831 0.841539 O\n0.048203 0.098169 0.341539 O\n0.951797 0.901831 0.658461 O\n0.950452 0.521614 0.388599 O\n0.049548 0.478386 0.611401 O\n0.549548 0.021614 0.111401 O\n0.450452 0.978386 0.888599 O\n0.756636 0.373519 0.107514 O\n0.243364 0.626481 0.892486 O\n0.743364 0.873519 0.392486 O\n0.256636 0.126481 0.607514 O\n0.795128 0.885688 0.034831 O\n0.204872 0.114312 0.965169 O\n0.704872 0.385688 0.465169 O\n0.295128 0.614312 0.534831 O\n0.838528 0.574582 0.021137 O\n0.161472 0.425418 0.978863 O\n0.661472 0.074582 0.478863 O\n0.338528 0.925418 0.521137 O\n0.568104 0.653152 0.353088 O\n0.431896 0.346848 0.646912 O\n0.931896 0.153152 0.146912 O\n0.068104 0.846848 0.853088 O\n0.107916 0.496355 0.194860 O\n0.892084 0.503645 0.805140 O\n0.392084 0.996355 0.305140 O\n0.607916 0.003645 0.694860 O\n0.028769 0.740772 0.338840 O\n0.971231 0.259228 0.661160 O\n0.471231 0.240772 0.161160 O\n0.528769 0.759228 0.838840 O\n0.412699 0.811488 0.010362 O\n0.587301 0.188512 0.989638 O\n0.087301 0.311488 0.489638 O\n0.912699 0.688512 0.510362 O\n0.686873 0.813308 0.203614 O\n0.313127 0.186692 0.796386 O\n0.813127 0.313308 0.296386 O\n0.186873 0.686692 0.703614 O\n0.757562 0.588926 0.207675 O\n0.242438 0.411074 0.792325 O\n0.742438 0.088926 0.292325 O\n0.257562 0.911074 0.707675 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Na",
"U",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-Na-O-U",
"density": 3.4204324648881683,
"density_atomic": 0.05975947505611927,
"volume": 1271.7648528309442,
"volume_molar": 10.077298628116619,
"formula_full": "Na8 U4 Mo8 H12 O44",
"formula_reduced": "Na2UMo2H3O11",
"formula_anonymous": "AB2C2D3E11",
"energy": -513.74299577,
"energy_per_atom": -6.759776260131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.89899577,
"band_gap": 0.5059,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9992157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.043000Z",
"spacegroup": 14
},
{
"id": "mp-1100362",
"created_at": "2022-09-04T14:44:30.577315Z",
"structure_string": "Ca12 Sn8 S28\n1.0\n2.653260 -5.952894 0.000000\n-13.175990 -5.872661 0.000000\n5.261365 5.912778 -13.915902\nCa Sn S\n12 8 28\ndirect\n0.500000 0.506597 0.000000 Ca\n0.000000 0.006597 0.000000 Ca\n0.258053 0.973716 0.500000 Ca\n0.741947 0.473716 0.500000 Ca\n0.332779 0.321736 0.658340 Ca\n0.667221 0.663396 0.341660 Ca\n0.174439 0.163396 0.341660 Ca\n0.825561 0.821736 0.658340 Ca\n0.894099 0.166836 0.786438 Ca\n0.105901 0.380398 0.213562 Ca\n0.607661 0.880398 0.213562 Ca\n0.392339 0.666836 0.786438 Ca\n0.676844 0.155807 0.500000 Sn\n0.323156 0.655807 0.500000 Sn\n0.332390 0.978868 0.788298 Sn\n0.667610 0.190570 0.211702 Sn\n0.044091 0.690570 0.211702 Sn\n0.955909 0.478868 0.788298 Sn\n0.500000 0.266240 0.000000 Sn\n0.000000 0.766240 0.000000 Sn\n0.573606 0.146213 0.633211 S\n0.426394 0.513002 0.366789 S\n0.440396 0.013002 0.366789 S\n0.559604 0.646213 0.633211 S\n0.507678 0.306487 0.500000 S\n0.492322 0.806487 0.500000 S\n0.042853 0.152165 0.500000 S\n0.957147 0.652165 0.500000 S\n0.088200 0.988365 0.657021 S\n0.911800 0.331344 0.342979 S\n0.931178 0.831344 0.342979 S\n0.068822 0.488365 0.657021 S\n0.139564 0.344041 0.809469 S\n0.860436 0.534572 0.190531 S\n0.830096 0.034572 0.190531 S\n0.169904 0.844041 0.809469 S\n0.209541 0.124890 0.921443 S\n0.790459 0.203447 0.078557 S\n0.788099 0.703447 0.078557 S\n0.211901 0.624890 0.921443 S\n0.703787 0.001830 0.810360 S\n0.296213 0.191470 0.189640 S\n0.393428 0.691470 0.189640 S\n0.606572 0.501830 0.810360 S\n0.658239 0.313873 0.903137 S\n0.341761 0.410736 0.096863 S\n0.255102 0.910736 0.096863 S\n0.744898 0.813873 0.903137 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 2.9552606986549916,
"density_atomic": 0.03668796582622134,
"volume": 1308.3309177554295,
"volume_molar": 16.41448530704829,
"formula_full": "Ca12 Sn8 S28",
"formula_reduced": "Ca3Sn2S7",
"formula_anonymous": "A2B3C7",
"energy": -245.10344382,
"energy_per_atom": -5.10632174625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.01944382,
"band_gap": 2.0608000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0137678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.230000Z",
"spacegroup": 46
}
]
}