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_theoretical&page=12110",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12108",
"results": [
{
"id": "mp-1188629",
"created_at": "2022-09-04T14:40:24.312375Z",
"structure_string": "Ca1 V4 Pd3 O12\n1.0\n-3.766912 3.766912 3.766912\n3.766912 -3.766912 3.766912\n3.766912 3.766912 -3.766912\nCa V Pd O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.181207 0.885474 0.704267 O\n0.818793 0.114526 0.295733 O\n0.818793 0.523060 0.704267 O\n0.181207 0.476940 0.295733 O\n0.885474 0.704267 0.181207 O\n0.114526 0.295733 0.818793 O\n0.523060 0.704267 0.818793 O\n0.476940 0.295733 0.181207 O\n0.704267 0.181207 0.885474 O\n0.295733 0.818793 0.114526 O\n0.704267 0.818793 0.523060 O\n0.295733 0.181207 0.476940 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"V",
"Pd",
"O"
],
"chemical_system": "Ca-O-Pd-V",
"density": 5.864558354423624,
"density_atomic": 0.0935434924840839,
"volume": 213.80429005687307,
"volume_molar": 6.437797649071792,
"formula_full": "Ca1 V4 Pd3 O12",
"formula_reduced": "CaV4(PdO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -152.56864981,
"energy_per_atom": -7.628432490500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.52464981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.363000Z",
"spacegroup": 204
},
{
"id": "mp-1079209",
"created_at": "2022-09-04T14:40:11.478481Z",
"structure_string": "Yb2 Cu1 Ge6\n1.0\n1.999537 -11.034671 0.000000\n1.999537 11.034671 0.000000\n0.000000 0.000000 4.096984\nYb Cu Ge\n2 1 6\ndirect\n0.003111 0.996889 0.000000 Yb\n0.669967 0.330033 0.000000 Yb\n0.223619 0.776381 0.500000 Cu\n0.284086 0.715914 0.000000 Ge\n0.397053 0.602947 0.000000 Ge\n0.550446 0.449554 0.500000 Ge\n0.117303 0.882697 0.500000 Ge\n0.899167 0.100833 0.500000 Ge\n0.786247 0.213753 0.500000 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Yb",
"density": 7.765369886730394,
"density_atomic": 0.04978051805130512,
"volume": 180.79361871494308,
"volume_molar": 12.097384671235083,
"formula_full": "Yb2 Cu1 Ge6",
"formula_reduced": "Yb2CuGe6",
"formula_anonymous": "AB2C6",
"energy": -37.71663674,
"energy_per_atom": -4.190737415555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.71663674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.559000Z",
"spacegroup": 38
},
{
"id": "mp-1019561",
"created_at": "2022-09-04T14:40:11.479979Z",
"structure_string": "Ca4 Ge2 O8\n1.0\n2.901616 -5.025746 0.000000\n2.901616 5.025746 0.000000\n0.000000 0.000000 6.860511\nCa Ge O\n4 2 8\ndirect\n0.666667 0.333333 0.365372 Ca\n0.333333 0.666667 0.634628 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.812295 Ge\n0.333333 0.666667 0.187705 Ge\n0.666667 0.333333 0.062009 O\n0.333333 0.666667 0.937991 O\n0.345886 0.172943 0.703905 O\n0.827057 0.654114 0.703905 O\n0.827057 0.172943 0.703905 O\n0.654114 0.827057 0.296095 O\n0.172943 0.345886 0.296095 O\n0.172943 0.827057 0.296095 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O",
"density": 3.5983103383872277,
"density_atomic": 0.06996826453545561,
"volume": 200.09071388222958,
"volume_molar": 8.606960312626233,
"formula_full": "Ca4 Ge2 O8",
"formula_reduced": "Ca2GeO4",
"formula_anonymous": "AB2C4",
"energy": -96.06738068,
"energy_per_atom": -6.861955762857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.57138068,
"band_gap": 3.5628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.519000Z",
"spacegroup": 164
},
{
"id": "mp-1102042",
"created_at": "2022-09-04T14:40:11.493343Z",
"structure_string": "Ti4 Cu4 Ge4\n1.0\n3.804736 0.000000 0.000000\n0.000000 6.297714 0.000000\n0.000000 0.000000 7.340178\nTi Cu Ge\n4 4 4\ndirect\n0.250000 0.024969 0.819284 Ti\n0.250000 0.524969 0.680716 Ti\n0.750000 0.975031 0.180716 Ti\n0.750000 0.475031 0.319284 Ti\n0.250000 0.149387 0.437328 Cu\n0.250000 0.649387 0.062672 Cu\n0.750000 0.850613 0.562672 Cu\n0.750000 0.350613 0.937328 Cu\n0.250000 0.761082 0.376557 Ge\n0.250000 0.261082 0.123443 Ge\n0.750000 0.238918 0.623443 Ge\n0.750000 0.738918 0.876557 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Ti",
"density": 6.950850313532915,
"density_atomic": 0.06822871510529727,
"volume": 175.87902661629226,
"volume_molar": 8.82640212512582,
"formula_full": "Ti4 Cu4 Ge4",
"formula_reduced": "TiCuGe",
"formula_anonymous": "ABC",
"energy": -71.5511908,
"energy_per_atom": -5.962599233333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.5511908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0164186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.640000Z",
"spacegroup": 62
},
{
"id": "mp-582182",
"created_at": "2022-09-04T14:40:11.574390Z",
"structure_string": "Cs40 In24 As32\n1.0\n12.551468 0.000000 0.000000\n0.000000 17.352583 0.000000\n0.000000 8.494934 16.510988\nCs In As\n40 24 32\ndirect\n0.365140 0.784216 0.405075 Cs\n0.635128 0.440508 0.137370 Cs\n0.135128 0.559492 0.362630 Cs\n0.413278 0.251003 0.310955 Cs\n0.381738 0.207971 0.106360 Cs\n0.854663 0.646835 0.037366 Cs\n0.875445 0.763237 0.787431 Cs\n0.618262 0.792029 0.893640 Cs\n0.881738 0.792029 0.393640 Cs\n0.337807 0.750676 0.186867 Cs\n0.864872 0.440508 0.637370 Cs\n0.127760 0.098761 0.461460 Cs\n0.627760 0.901239 0.038540 Cs\n0.375445 0.236763 0.712569 Cs\n0.145337 0.353165 0.962634 Cs\n0.624399 0.079621 0.466489 Cs\n0.397374 0.641974 0.034890 Cs\n0.118262 0.207971 0.606360 Cs\n0.124399 0.920379 0.033511 Cs\n0.837807 0.249324 0.313133 Cs\n0.586722 0.748997 0.689045 Cs\n0.662193 0.249324 0.813133 Cs\n0.645337 0.646835 0.537366 Cs\n0.602626 0.358026 0.965110 Cs\n0.162193 0.750676 0.686867 Cs\n0.875601 0.079621 0.966489 Cs\n0.913278 0.748997 0.189045 Cs\n0.124555 0.236763 0.212569 Cs\n0.375601 0.920379 0.533511 Cs\n0.372240 0.098761 0.961460 Cs\n0.102626 0.641974 0.534890 Cs\n0.134860 0.784216 0.905075 Cs\n0.634860 0.215784 0.594925 Cs\n0.897374 0.358026 0.465110 Cs\n0.364872 0.559492 0.862630 Cs\n0.872240 0.901239 0.538540 Cs\n0.354663 0.353165 0.462634 Cs\n0.865140 0.215784 0.094925 Cs\n0.624555 0.763237 0.287431 Cs\n0.086722 0.251003 0.810955 Cs\n0.993915 0.996241 0.200914 In\n0.506085 0.996241 0.700914 In\n0.006085 0.003759 0.799086 In\n0.493915 0.003759 0.299086 In\n0.125126 0.914685 0.396289 In\n0.625126 0.085315 0.103711 In\n0.876588 0.495056 0.948149 In\n0.765320 0.531882 0.278703 In\n0.022115 0.523511 0.775331 In\n0.374874 0.914685 0.896289 In\n0.977885 0.476489 0.224669 In\n0.234680 0.468118 0.721297 In\n0.734680 0.531882 0.778703 In\n0.746430 0.006538 0.799927 In\n0.253570 0.993462 0.200073 In\n0.265320 0.468118 0.221297 In\n0.376588 0.504944 0.551851 In\n0.623412 0.495056 0.448149 In\n0.246430 0.993462 0.700073 In\n0.874874 0.085315 0.603711 In\n0.123412 0.504944 0.051851 In\n0.522115 0.476489 0.724669 In\n0.477885 0.523511 0.275331 In\n0.753570 0.006538 0.299927 In\n0.127298 0.609362 0.131740 As\n0.813749 0.579000 0.399799 As\n0.880655 0.639860 0.664417 As\n0.437665 0.590227 0.390225 As\n0.623444 0.150989 0.228260 As\n0.457614 0.955678 0.177176 As\n0.937665 0.409773 0.109775 As\n0.313749 0.421000 0.100201 As\n0.372702 0.609362 0.631740 As\n0.562335 0.409773 0.609775 As\n0.627298 0.390638 0.368260 As\n0.376556 0.849011 0.771740 As\n0.119345 0.360140 0.335583 As\n0.123444 0.849011 0.271740 As\n0.186251 0.421000 0.600201 As\n0.876556 0.150989 0.728260 As\n0.042386 0.955678 0.677176 As\n0.377433 0.106316 0.577769 As\n0.790540 0.955056 0.180179 As\n0.957614 0.044322 0.322824 As\n0.877433 0.893684 0.922231 As\n0.872702 0.390638 0.868260 As\n0.619345 0.639860 0.164417 As\n0.062335 0.590227 0.890225 As\n0.122567 0.106316 0.077769 As\n0.709460 0.955056 0.680179 As\n0.209460 0.044944 0.819821 As\n0.290540 0.044944 0.319821 As\n0.380655 0.360140 0.835583 As\n0.622567 0.893684 0.422231 As\n0.542386 0.044322 0.822824 As\n0.686251 0.579000 0.899799 As\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Cs",
"In",
"As"
],
"chemical_system": "As-Cs-In",
"density": 4.8343349686117,
"density_atomic": 0.02669558963486927,
"volume": 3596.0996296784033,
"volume_molar": 22.55856058011169,
"formula_full": "Cs40 In24 As32",
"formula_reduced": "Cs5In3As4",
"formula_anonymous": "A3B4C5",
"energy": -291.15344256,
"energy_per_atom": -3.0328483599999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.15344256,
"band_gap": 0.9739000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3589968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.382000Z",
"spacegroup": 14
},
{
"id": "mp-1194918",
"created_at": "2022-09-04T14:40:11.859180Z",
"structure_string": "Bi36 Ir9\n1.0\n8.076378 -13.328614 0.000000\n8.076378 13.328614 0.000000\n-13.920109 0.000000 7.007880\nBi Ir\n36 9\ndirect\n0.750994 0.633067 0.049413 Bi\n0.049413 0.750994 0.633067 Bi\n0.633067 0.049413 0.750994 Bi\n0.049413 0.633067 0.750994 Bi\n0.750994 0.049413 0.633067 Bi\n0.633067 0.750994 0.049413 Bi\n0.249006 0.366933 0.950587 Bi\n0.950587 0.249006 0.366933 Bi\n0.366933 0.950587 0.249006 Bi\n0.950587 0.366933 0.249006 Bi\n0.249006 0.950587 0.366933 Bi\n0.366933 0.249006 0.950587 Bi\n0.818583 0.693566 0.329565 Bi\n0.329565 0.818583 0.693566 Bi\n0.693566 0.329565 0.818583 Bi\n0.329565 0.693566 0.818583 Bi\n0.818583 0.329565 0.693566 Bi\n0.693566 0.818583 0.329565 Bi\n0.181417 0.306434 0.670435 Bi\n0.670435 0.181417 0.306434 Bi\n0.306434 0.670435 0.181417 Bi\n0.670435 0.306434 0.181417 Bi\n0.181417 0.670435 0.306434 Bi\n0.306434 0.181417 0.670435 Bi\n0.381017 0.201438 0.381017 Bi\n0.381017 0.381017 0.201438 Bi\n0.201438 0.381017 0.381017 Bi\n0.618983 0.798562 0.618983 Bi\n0.618983 0.618983 0.798562 Bi\n0.798562 0.618983 0.618983 Bi\n0.167858 0.428338 0.167858 Bi\n0.167858 0.167858 0.428338 Bi\n0.428338 0.167858 0.167858 Bi\n0.832142 0.571662 0.832142 Bi\n0.832142 0.832142 0.571662 Bi\n0.571662 0.832142 0.832142 Bi\n0.330783 0.669217 0.500000 Ir\n0.500000 0.330783 0.669217 Ir\n0.669217 0.500000 0.330783 Ir\n0.500000 0.669217 0.330783 Ir\n0.330783 0.500000 0.669217 Ir\n0.669217 0.330783 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n",
"nsites": 45,
"nelements": 2,
"elements": [
"Bi",
"Ir"
],
"chemical_system": "Bi-Ir",
"density": 10.18415477988732,
"density_atomic": 0.029825946437232655,
"volume": 1508.7534638573984,
"volume_molar": 20.190946069970725,
"formula_full": "Bi36 Ir9",
"formula_reduced": "Bi4Ir",
"formula_anonymous": "AB4",
"energy": -220.00206626,
"energy_per_atom": -4.888934805777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.00206626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3629393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.068000Z",
"spacegroup": 166
},
{
"id": "mp-728449",
"created_at": "2022-09-04T14:40:11.765355Z",
"structure_string": "S28 N4\n1.0\n8.134116 0.000000 0.000000\n0.000000 8.655308 0.000000\n0.000000 0.000000 13.830841\nS N\n28 4\ndirect\n0.245315 0.680156 0.140768 S\n0.254685 0.180156 0.359232 S\n0.754685 0.319844 0.640768 S\n0.745315 0.819844 0.859232 S\n0.754685 0.319844 0.859232 S\n0.745315 0.819844 0.640768 S\n0.245315 0.680156 0.359232 S\n0.254685 0.180156 0.140768 S\n0.006988 0.724415 0.090451 S\n0.493012 0.224415 0.409549 S\n0.993012 0.275585 0.590451 S\n0.506988 0.775585 0.909549 S\n0.993012 0.275585 0.909549 S\n0.506988 0.775585 0.590451 S\n0.006988 0.724415 0.409549 S\n0.493012 0.224415 0.090451 S\n0.847650 0.549390 0.130313 S\n0.652350 0.049390 0.369687 S\n0.152350 0.450610 0.630313 S\n0.347650 0.950610 0.869687 S\n0.152350 0.450610 0.869687 S\n0.347650 0.950610 0.630313 S\n0.847650 0.549390 0.369687 S\n0.652350 0.049390 0.130313 S\n0.722644 0.625812 0.250000 S\n0.777356 0.125812 0.250000 S\n0.277356 0.374188 0.750000 S\n0.222644 0.874188 0.750000 S\n0.288852 0.729630 0.250000 N\n0.211148 0.229630 0.250000 N\n0.711148 0.270370 0.750000 N\n0.788852 0.770370 0.750000 N\n",
"nsites": 32,
"nelements": 2,
"elements": [
"S",
"N"
],
"chemical_system": "N-S",
"density": 1.6266205226745276,
"density_atomic": 0.03286309794498982,
"volume": 973.7365617071591,
"volume_molar": 18.324933242996682,
"formula_full": "S28 N4",
"formula_reduced": "S7N",
"formula_anonymous": "AB7",
"energy": -143.06750234999998,
"energy_per_atom": -4.4708594484374995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.62350235,
"band_gap": 0.6464,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.450000Z",
"spacegroup": 62
},
{
"id": "mp-680539",
"created_at": "2022-09-04T14:40:11.641484Z",
"structure_string": "K22 In12 Bi18\n1.0\n12.286482 0.000000 0.000000\n3.226188 13.177382 0.000000\n6.128470 1.768143 12.412730\nK In Bi\n22 12 18\ndirect\n0.450789 0.254465 0.709388 K\n0.549211 0.745535 0.290612 K\n0.700572 0.691607 0.513912 K\n0.203405 0.456045 0.193490 K\n0.796595 0.543955 0.806510 K\n0.939160 0.011359 0.381545 K\n0.940857 0.284758 0.220876 K\n0.957700 0.256343 0.714070 K\n0.609926 0.990203 0.072362 K\n0.390074 0.009797 0.927638 K\n0.593873 0.978594 0.591047 K\n0.299428 0.308393 0.486088 K\n0.375959 0.546840 0.809366 K\n0.410163 0.718946 0.070556 K\n0.060840 0.988641 0.618455 K\n0.624041 0.453160 0.190634 K\n0.059143 0.715242 0.779124 K\n0.406127 0.021406 0.408953 K\n0.000000 0.500000 0.000000 K\n0.589837 0.281054 0.929444 K\n0.042300 0.743657 0.285930 K\n0.000000 0.000000 0.000000 K\n0.707311 0.144741 0.204902 In\n0.122128 0.242655 0.888193 In\n0.292689 0.855259 0.795098 In\n0.628198 0.447382 0.459993 In\n0.208589 0.785570 0.452555 In\n0.791411 0.214430 0.547445 In\n0.066199 0.550644 0.537831 In\n0.263923 0.152785 0.206919 In\n0.736077 0.847215 0.793081 In\n0.371802 0.552618 0.540007 In\n0.877872 0.757345 0.111807 In\n0.933801 0.449356 0.462169 In\n0.634989 0.229512 0.419917 Bi\n0.154593 0.721584 0.000657 Bi\n0.456430 0.252588 0.214105 Bi\n0.273480 0.927500 0.237829 Bi\n0.693063 0.410392 0.654694 Bi\n0.266343 0.283704 0.997666 Bi\n0.306937 0.589608 0.345306 Bi\n0.365011 0.770488 0.580083 Bi\n0.066670 0.229100 0.424977 Bi\n0.156725 0.449262 0.720942 Bi\n0.726520 0.072500 0.762171 Bi\n0.843275 0.550738 0.279058 Bi\n0.933330 0.770900 0.575023 Bi\n0.758065 0.917974 0.272887 Bi\n0.543570 0.747412 0.785895 Bi\n0.241935 0.082026 0.727113 Bi\n0.845407 0.278416 0.999343 Bi\n0.733657 0.716296 0.002334 Bi\n",
"nsites": 52,
"nelements": 3,
"elements": [
"K",
"In",
"Bi"
],
"chemical_system": "Bi-In-K",
"density": 4.957346414961774,
"density_atomic": 0.025874939928745174,
"volume": 2009.6665013792665,
"volume_molar": 23.27402798454361,
"formula_full": "K22 In12 Bi18",
"formula_reduced": "K11(In2Bi3)3",
"formula_anonymous": "A6B9C11",
"energy": -144.67025927,
"energy_per_atom": -2.7821203705769233,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.67025927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.940000Z",
"spacegroup": 2
},
{
"id": "mp-1080127",
"created_at": "2022-09-04T14:40:11.723655Z",
"structure_string": "Yb3 Cd3 Pb3\n1.0\n3.901283 -6.757221 0.000000\n3.901283 6.757221 0.000000\n0.000000 0.000000 4.793107\nYb Cd Pb\n3 3 3\ndirect\n0.426227 0.426227 0.500000 Yb\n0.573773 0.000000 0.500000 Yb\n0.000000 0.573773 0.500000 Yb\n0.750377 0.750377 0.000000 Cd\n0.249623 0.000000 0.000000 Cd\n0.000000 0.249623 0.000000 Cd\n0.666667 0.333333 0.000000 Pb\n0.333333 0.666667 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Yb",
"Cd",
"Pb"
],
"chemical_system": "Cd-Pb-Yb",
"density": 9.71151583546596,
"density_atomic": 0.03561392265986827,
"volume": 252.71015737173192,
"volume_molar": 16.909512657492456,
"formula_full": "Yb3 Cd3 Pb3",
"formula_reduced": "YbCdPb",
"formula_anonymous": "ABC",
"energy": -22.15242897,
"energy_per_atom": -2.4613809966666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.15242897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004645,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.594000Z",
"spacegroup": 189
},
{
"id": "mp-561703",
"created_at": "2022-09-04T14:40:11.885108Z",
"structure_string": "Au2 C2 Cl2 O2\n1.0\n2.236469 -8.346698 0.000000\n2.236469 8.346698 0.000000\n0.000000 0.000000 5.580896\nAu C Cl O\n2 2 2 2\ndirect\n0.764008 0.235992 0.250000 Au\n0.235992 0.764008 0.750000 Au\n0.878623 0.121377 0.250000 C\n0.121377 0.878623 0.750000 C\n0.371918 0.628082 0.750000 Cl\n0.628082 0.371918 0.250000 Cl\n0.947220 0.052780 0.250000 O\n0.052780 0.947220 0.750000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Au",
"C",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-O",
"density": 4.151050759618522,
"density_atomic": 0.038395336569684795,
"volume": 208.35863713502215,
"volume_molar": 15.684563017360833,
"formula_full": "Au2 C2 Cl2 O2",
"formula_reduced": "AuCClO",
"formula_anonymous": "ABCD",
"energy": -44.82445406,
"energy_per_atom": -5.6030567575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.22245406,
"band_gap": 3.0723,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.155000Z",
"spacegroup": 63
},
{
"id": "mp-561126",
"created_at": "2022-09-04T14:40:11.899548Z",
"structure_string": "Nd6 Si4 S16 I2\n1.0\n3.934587 8.012710 0.000000\n-3.934587 8.012710 0.000000\n0.000000 1.543354 10.772639\nNd Si S I\n6 4 16 2\ndirect\n0.400452 0.599548 0.750000 Nd\n0.677364 0.923890 0.681447 Nd\n0.923890 0.677364 0.181447 Nd\n0.076110 0.322636 0.818553 Nd\n0.322636 0.076110 0.318553 Nd\n0.599548 0.400452 0.250000 Nd\n0.696678 0.622422 0.471091 Si\n0.377578 0.303322 0.028909 Si\n0.622422 0.696678 0.971091 Si\n0.303322 0.377578 0.528909 Si\n0.550591 0.747931 0.162827 S\n0.712674 0.850776 0.414015 S\n0.747931 0.550591 0.662827 S\n0.890450 0.399096 0.352515 S\n0.252069 0.449409 0.337173 S\n0.413342 0.723281 0.458082 S\n0.109550 0.600904 0.647485 S\n0.850776 0.712675 0.914015 S\n0.449409 0.252069 0.837173 S\n0.149224 0.287326 0.085985 S\n0.586658 0.276719 0.541918 S\n0.723281 0.413342 0.958082 S\n0.600904 0.109550 0.147485 S\n0.399096 0.890450 0.852515 S\n0.287326 0.149224 0.585985 S\n0.276719 0.586658 0.041918 S\n0.986366 0.013634 0.750000 I\n0.013634 0.986366 0.250000 I\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nd",
"Si",
"S",
"I"
],
"chemical_system": "I-Nd-S-Si",
"density": 4.26505833031464,
"density_atomic": 0.041221837945932975,
"volume": 679.2516150474686,
"volume_molar": 14.609102990261393,
"formula_full": "Nd6 Si4 S16 I2",
"formula_reduced": "Nd3Si2S8I",
"formula_anonymous": "AB2C3D8",
"energy": -168.79145815,
"energy_per_atom": -6.0282663625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.98545815,
"band_gap": 2.3333,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.357000Z",
"spacegroup": 15
},
{
"id": "mp-680956",
"created_at": "2022-09-04T14:40:11.655519Z",
"structure_string": "Gd12 Ta8 Al86\n1.0\n5.457498 -9.452665 0.000000\n5.457498 9.452665 0.000000\n0.000000 0.000000 17.261090\nGd Ta Al\n12 8 86\ndirect\n0.529977 0.000000 0.094896 Gd\n0.529977 0.529977 0.594896 Gd\n0.529977 0.529977 0.905104 Gd\n0.470023 0.000000 0.905104 Gd\n0.470023 0.470023 0.405104 Gd\n0.000000 0.470023 0.594896 Gd\n0.470023 0.470023 0.094896 Gd\n0.470023 0.000000 0.594896 Gd\n0.000000 0.529977 0.094896 Gd\n0.529977 0.000000 0.405104 Gd\n0.000000 0.529977 0.405104 Gd\n0.000000 0.470023 0.905104 Gd\n0.727828 0.000000 0.250000 Ta\n0.727828 0.727828 0.750000 Ta\n0.272172 0.000000 0.750000 Ta\n0.000000 0.727828 0.250000 Ta\n0.000000 0.000000 0.000000 Ta\n0.272172 0.272172 0.250000 Ta\n0.000000 0.272172 0.750000 Ta\n0.000000 0.000000 0.500000 Ta\n0.763044 0.604916 0.336852 Al\n0.236956 0.841873 0.336852 Al\n0.753164 0.246836 0.500000 Al\n0.553714 0.404357 0.250000 Al\n0.745131 0.745131 0.030171 Al\n0.493671 0.246836 0.500000 Al\n0.236956 0.841873 0.163148 Al\n0.850644 0.404357 0.750000 Al\n0.395084 0.236956 0.836852 Al\n0.753164 0.506329 0.500000 Al\n0.158688 0.000000 0.615347 Al\n0.604916 0.841873 0.836852 Al\n0.841312 0.000000 0.384653 Al\n0.745131 0.000000 0.530171 Al\n0.604916 0.763044 0.336852 Al\n0.000000 0.158688 0.884653 Al\n0.000000 0.254869 0.030171 Al\n0.246836 0.753164 0.500000 Al\n0.763044 0.158127 0.663148 Al\n0.333333 0.666667 0.374380 Al\n0.148795 0.000000 0.250000 Al\n0.604916 0.763044 0.163148 Al\n0.158688 0.000000 0.884653 Al\n0.333333 0.666667 0.874380 Al\n0.149356 0.595643 0.250000 Al\n0.841312 0.000000 0.115347 Al\n0.763044 0.158127 0.836852 Al\n0.604916 0.841873 0.663148 Al\n0.493671 0.246836 0.000000 Al\n0.841873 0.236956 0.163148 Al\n0.000000 0.158688 0.615347 Al\n0.254869 0.254869 0.530171 Al\n0.745131 0.000000 0.969829 Al\n0.753164 0.246836 0.000000 Al\n0.753164 0.506329 0.000000 Al\n0.446286 0.850644 0.250000 Al\n0.000000 0.745131 0.969829 Al\n0.395084 0.236956 0.663148 Al\n0.000000 0.254869 0.469829 Al\n0.506329 0.753164 0.000000 Al\n0.333333 0.666667 0.125620 Al\n0.404357 0.850644 0.750000 Al\n0.246836 0.493671 0.500000 Al\n0.254869 0.000000 0.469829 Al\n0.000000 0.841312 0.115347 Al\n0.158688 0.158688 0.384653 Al\n0.246836 0.753164 0.000000 Al\n0.595643 0.149356 0.250000 Al\n0.395084 0.158127 0.163148 Al\n0.149356 0.553714 0.750000 Al\n0.158127 0.395084 0.163148 Al\n0.553714 0.149356 0.750000 Al\n0.395084 0.158127 0.336852 Al\n0.158127 0.763044 0.836852 Al\n0.841873 0.604916 0.836852 Al\n0.841873 0.236956 0.336852 Al\n0.158127 0.395084 0.336852 Al\n0.666667 0.333333 0.374380 Al\n0.666667 0.333333 0.125620 Al\n0.236956 0.395084 0.663148 Al\n0.745131 0.745131 0.469829 Al\n0.000000 0.745131 0.530171 Al\n0.850644 0.446286 0.250000 Al\n0.666667 0.333333 0.874380 Al\n0.841312 0.841312 0.884653 Al\n0.841312 0.841312 0.615347 Al\n0.666667 0.333333 0.625620 Al\n0.246836 0.493671 0.000000 Al\n0.404357 0.553714 0.250000 Al\n0.236956 0.395084 0.836852 Al\n0.148795 0.148795 0.750000 Al\n0.851205 0.000000 0.750000 Al\n0.763044 0.604916 0.163148 Al\n0.841873 0.604916 0.663148 Al\n0.333333 0.666667 0.625620 Al\n0.158127 0.763044 0.663148 Al\n0.254869 0.000000 0.030171 Al\n0.595643 0.446286 0.750000 Al\n0.158688 0.158688 0.115347 Al\n0.000000 0.851205 0.750000 Al\n0.000000 0.841312 0.384653 Al\n0.000000 0.148795 0.250000 Al\n0.254869 0.254869 0.969829 Al\n0.506329 0.753164 0.500000 Al\n0.446286 0.595643 0.750000 Al\n0.851205 0.851205 0.250000 Al\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Gd",
"Ta",
"Al"
],
"chemical_system": "Al-Gd-Ta",
"density": 5.272726995724264,
"density_atomic": 0.05951957212703003,
"volume": 1780.9267810892325,
"volume_molar": 10.117916753748172,
"formula_full": "Gd12 Ta8 Al86",
"formula_reduced": "Gd6Ta4Al43",
"formula_anonymous": "A4B6C43",
"energy": -616.16949949,
"energy_per_atom": -5.812919806509434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.16949949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.5973641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.277000Z",
"spacegroup": 193
}
]
}