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=-formation_energy_per_atom&page=13",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=11",
"results": [
{
"id": "mp-1185804",
"created_at": "2022-09-04T14:44:22.344285Z",
"structure_string": "Mg5 Ge1\n1.0\n1.585631 -7.945802 0.000000\n1.585631 7.945802 0.000000\n0.000000 0.000000 5.123014\nMg Ge\n5 1\ndirect\n0.671108 0.328892 0.000000 Mg\n0.331948 0.668052 0.000000 Mg\n0.999367 0.000633 0.000000 Mg\n0.560319 0.439681 0.500000 Mg\n0.881025 0.118975 0.500000 Mg\n0.222897 0.777103 0.500000 Ge\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ge"
],
"chemical_system": "Ge-Mg",
"density": 2.4976100860796597,
"density_atomic": 0.04647890044188786,
"volume": 129.09083353858045,
"volume_molar": 12.95671950658434,
"formula_full": "Mg5 Ge1",
"formula_reduced": "Mg5Ge",
"formula_anonymous": "AB5",
"energy": -12.63451955,
"energy_per_atom": -2.1057532583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.63451955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.266000Z",
"spacegroup": 38
},
{
"id": "mp-1193161",
"created_at": "2022-09-04T14:44:20.813800Z",
"structure_string": "Yb2 Al20 Ru4\n1.0\n4.568341 -5.149152 0.000000\n4.568341 5.149152 0.000000\n0.000000 0.000000 9.105216\nYb Al Ru\n2 20 4\ndirect\n0.875374 0.124626 0.750000 Yb\n0.124626 0.875374 0.250000 Yb\n0.414572 0.140875 0.750000 Al\n0.140875 0.414572 0.250000 Al\n0.585428 0.859125 0.250000 Al\n0.859125 0.585428 0.750000 Al\n0.522497 0.780349 0.750000 Al\n0.780349 0.522497 0.250000 Al\n0.477503 0.219651 0.250000 Al\n0.219651 0.477503 0.750000 Al\n0.844192 0.155808 0.400741 Al\n0.155808 0.844192 0.599259 Al\n0.844192 0.155808 0.099259 Al\n0.155808 0.844192 0.900741 Al\n0.624288 0.375712 0.546254 Al\n0.375712 0.624288 0.453746 Al\n0.624288 0.375712 0.953746 Al\n0.375712 0.624288 0.046254 Al\n0.774605 0.774605 0.000000 Al\n0.774605 0.774605 0.500000 Al\n0.225395 0.225395 0.000000 Al\n0.225395 0.225395 0.500000 Al\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Ru"
],
"chemical_system": "Al-Ru-Yb",
"density": 5.0005897500779435,
"density_atomic": 0.06069583260384173,
"volume": 428.36548877581976,
"volume_molar": 9.921835654362258,
"formula_full": "Yb2 Al20 Ru4",
"formula_reduced": "Yb(Al5Ru)2",
"formula_anonymous": "AB2C10",
"energy": -127.31760377000002,
"energy_per_atom": -4.89683091423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.31760377000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051962,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.360000Z",
"spacegroup": 63
},
{
"id": "mp-631365",
"created_at": "2022-09-04T14:44:20.832815Z",
"structure_string": "Te1 Ru1 Pb1\n1.0\n0.000000 3.431355 3.431355\n3.431355 0.000000 3.431355\n3.431355 3.431355 0.000000\nTe Ru Pb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Pb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Te",
"Ru",
"Pb"
],
"chemical_system": "Pb-Ru-Te",
"density": 8.957341371792864,
"density_atomic": 0.037127380132802985,
"volume": 80.80290042737013,
"volume_molar": 16.220214672996235,
"formula_full": "Te1 Ru1 Pb1",
"formula_reduced": "TeRuPb",
"formula_anonymous": "ABC",
"energy": -13.06587502,
"energy_per_atom": -4.355291673333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.06587502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0151245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.589000Z",
"spacegroup": 216
},
{
"id": "mp-557418",
"created_at": "2022-09-04T14:44:20.841463Z",
"structure_string": "Zn20 S20\n1.0\n1.926782 -3.337284 0.000000\n1.926782 3.337284 0.000000\n0.000000 0.000000 63.004247\nZn S\n20 20\ndirect\n0.000000 0.000000 0.550009 Zn\n0.333333 0.666667 0.699998 Zn\n0.333333 0.666667 0.199998 Zn\n0.666667 0.333333 0.400000 Zn\n0.666667 0.333333 0.900003 Zn\n0.000000 0.000000 0.850002 Zn\n0.333333 0.666667 0.949998 Zn\n0.666667 0.333333 0.750000 Zn\n0.666667 0.333333 0.100002 Zn\n0.000000 0.000000 0.650014 Zn\n0.333333 0.666667 0.800014 Zn\n0.666667 0.333333 0.599999 Zn\n0.000000 0.000000 0.999999 Zn\n0.000000 0.000000 0.450009 Zn\n0.333333 0.666667 0.050014 Zn\n0.000000 0.000000 0.150003 Zn\n0.333333 0.666667 0.300014 Zn\n0.000000 0.000000 0.349997 Zn\n0.666667 0.333333 0.249999 Zn\n0.333333 0.666667 0.499999 Zn\n0.333333 0.666667 0.337494 S\n0.000000 0.000000 0.587465 S\n0.333333 0.666667 0.837495 S\n0.000000 0.000000 0.037528 S\n0.333333 0.666667 0.737467 S\n0.333333 0.666667 0.087495 S\n0.666667 0.333333 0.287528 S\n0.666667 0.333333 0.437527 S\n0.000000 0.000000 0.887497 S\n0.333333 0.666667 0.987467 S\n0.666667 0.333333 0.637528 S\n0.000000 0.000000 0.487466 S\n0.666667 0.333333 0.937497 S\n0.333333 0.666667 0.237467 S\n0.000000 0.000000 0.387466 S\n0.666667 0.333333 0.787528 S\n0.000000 0.000000 0.187497 S\n0.333333 0.666667 0.537527 S\n0.666667 0.333333 0.137497 S\n0.000000 0.000000 0.687494 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9952348527940162,
"density_atomic": 0.04936673710137682,
"volume": 810.2621795290663,
"volume_molar": 12.19878224407107,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.40109748,
"energy_per_atom": -3.760027437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.34109748,
"band_gap": 2.0182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.155000Z",
"spacegroup": 156
},
{
"id": "mp-1202380",
"created_at": "2022-09-04T14:44:21.034745Z",
"structure_string": "Dy2 Ni24 B12\n1.0\n3.681093 -4.786682 0.000000\n3.681093 4.786682 0.000000\n0.000000 0.000000 10.946348\nDy Ni B\n2 24 12\ndirect\n0.836740 0.836740 0.497137 Dy\n0.163260 0.163260 0.997137 Dy\n0.562806 0.562806 0.920633 Ni\n0.437194 0.437194 0.420633 Ni\n0.780149 0.780149 0.099835 Ni\n0.219851 0.219851 0.599835 Ni\n0.543529 0.804011 0.733729 Ni\n0.804011 0.543529 0.733729 Ni\n0.456471 0.195989 0.233729 Ni\n0.195989 0.456471 0.233729 Ni\n0.146532 0.881977 0.756028 Ni\n0.881977 0.146532 0.756028 Ni\n0.853468 0.118023 0.256028 Ni\n0.118023 0.853468 0.256028 Ni\n0.660896 0.270346 0.568131 Ni\n0.270346 0.660896 0.568131 Ni\n0.339104 0.729654 0.068131 Ni\n0.729654 0.339104 0.068131 Ni\n0.629312 0.993297 0.937277 Ni\n0.993297 0.629312 0.937277 Ni\n0.370688 0.006703 0.437277 Ni\n0.006703 0.370688 0.437277 Ni\n0.473407 0.213444 0.776228 Ni\n0.213444 0.473407 0.776228 Ni\n0.526593 0.786556 0.276228 Ni\n0.786556 0.526593 0.276228 Ni\n0.836101 0.836101 0.837459 B\n0.163899 0.163899 0.337459 B\n0.492687 0.492687 0.648380 B\n0.507313 0.507313 0.148380 B\n0.325022 0.754432 0.884709 B\n0.754432 0.325022 0.884709 B\n0.674978 0.245568 0.384709 B\n0.245568 0.674978 0.384709 B\n0.401284 0.990508 0.623675 B\n0.990508 0.401284 0.623675 B\n0.598716 0.009492 0.123675 B\n0.009492 0.598716 0.123675 B\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"B"
],
"chemical_system": "B-Dy-Ni",
"density": 8.021182969083585,
"density_atomic": 0.09850833621838946,
"volume": 385.754155016438,
"volume_molar": 6.113331105957499,
"formula_full": "Dy2 Ni24 B12",
"formula_reduced": "Dy(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -243.01507341,
"energy_per_atom": -6.395133510789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.01507341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002196,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.358000Z",
"spacegroup": 36
},
{
"id": "mp-1102846",
"created_at": "2022-09-04T14:44:21.043566Z",
"structure_string": "H4 Se2 O6\n1.0\n5.021724 -0.035082 -0.092942\n-0.845566 5.008897 -1.129806\n0.050940 -0.002773 5.983759\nH Se O\n4 2 6\ndirect\n0.729360 0.537368 0.180856 H\n0.169580 0.222608 0.890124 H\n0.815860 0.396452 0.706354 H\n0.331959 0.794770 0.394735 H\n0.802923 0.174356 0.330045 Se\n0.297373 0.799404 0.781470 Se\n0.112084 0.538902 0.856611 O\n0.089141 0.037264 0.901699 O\n0.172604 0.741326 0.487857 O\n0.599860 0.880618 0.246137 O\n0.656968 0.300377 0.597563 O\n0.644187 0.345955 0.153250 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se",
"density": 2.849028001008191,
"density_atomic": 0.07981718958033396,
"volume": 150.34355460389028,
"volume_molar": 7.544917068194778,
"formula_full": "H4 Se2 O6",
"formula_reduced": "H2SeO3",
"formula_anonymous": "AB2C3",
"energy": -64.73002487,
"energy_per_atom": -5.394168739166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.60802487,
"band_gap": 4.4331000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.324000Z",
"spacegroup": 1
},
{
"id": "mp-1025568",
"created_at": "2022-09-04T14:44:21.055889Z",
"structure_string": "Mn1 Ag2 Ge1 Te4\n1.0\n-3.139412 3.139412 6.487101\n3.139412 -3.139412 6.487101\n3.139412 3.139412 -6.487101\nMn Ag Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Ge\n0.374838 0.864501 0.000000 Te\n0.864501 0.374838 0.000000 Te\n0.135499 0.135499 0.510337 Te\n0.625162 0.625162 0.489663 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Mn",
"Ag",
"Ge",
"Te"
],
"chemical_system": "Ag-Ge-Mn-Te",
"density": 5.543122142240874,
"density_atomic": 0.03128114980130922,
"volume": 255.74507493535845,
"volume_molar": 19.251660499218456,
"formula_full": "Mn1 Ag2 Ge1 Te4",
"formula_reduced": "MnAg2GeTe4",
"formula_anonymous": "ABC2D4",
"energy": -34.411474000000005,
"energy_per_atom": -4.301434250000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.723474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9179104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.992000Z",
"spacegroup": 121
},
{
"id": "mp-1037248",
"created_at": "2022-09-04T14:44:21.059146Z",
"structure_string": "Mg30 Cd1 Cu1 O32\n1.0\n8.576277 0.000000 0.000000\n0.000000 8.576277 0.000000\n0.000000 0.000000 8.519824\nMg Cd Cu O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252899 0.000000 0.245916 Mg\n0.252899 0.000000 0.754084 Mg\n0.747101 0.000000 0.245916 Mg\n0.747101 0.000000 0.754084 Mg\n0.250279 0.500000 0.249201 Mg\n0.250279 0.500000 0.750799 Mg\n0.749721 0.500000 0.249201 Mg\n0.749721 0.500000 0.750799 Mg\n0.000000 0.252899 0.245916 Mg\n0.000000 0.252899 0.754084 Mg\n0.500000 0.250279 0.249201 Mg\n0.500000 0.250279 0.750799 Mg\n0.000000 0.747101 0.245916 Mg\n0.000000 0.747101 0.754084 Mg\n0.500000 0.749721 0.249201 Mg\n0.500000 0.749721 0.750799 Mg\n0.249340 0.249340 0.000000 Mg\n0.252267 0.252267 0.500000 Mg\n0.750660 0.249340 0.000000 Mg\n0.747733 0.252267 0.500000 Mg\n0.249340 0.750660 0.000000 Mg\n0.252267 0.747733 0.500000 Mg\n0.750660 0.750660 0.000000 Mg\n0.747733 0.747733 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cu\n0.000000 0.259655 0.000000 O\n0.000000 0.261720 0.500000 O\n0.500000 0.251278 0.000000 O\n0.500000 0.251730 0.500000 O\n0.000000 0.740345 0.000000 O\n0.000000 0.738280 0.500000 O\n0.500000 0.748722 0.000000 O\n0.500000 0.748270 0.500000 O\n0.249228 0.249228 0.250325 O\n0.249228 0.249228 0.749675 O\n0.750772 0.249228 0.250325 O\n0.750772 0.249228 0.749675 O\n0.249228 0.750772 0.250325 O\n0.249228 0.750772 0.749675 O\n0.750772 0.750772 0.250325 O\n0.750772 0.750772 0.749675 O\n0.000000 0.000000 0.231319 O\n0.000000 0.000000 0.768681 O\n0.500000 0.000000 0.249621 O\n0.500000 0.000000 0.750379 O\n0.000000 0.500000 0.249621 O\n0.000000 0.500000 0.750379 O\n0.500000 0.500000 0.249906 O\n0.500000 0.500000 0.750094 O\n0.259655 0.000000 0.000000 O\n0.261720 0.000000 0.500000 O\n0.740345 0.000000 0.000000 O\n0.738280 0.000000 0.500000 O\n0.251278 0.500000 0.000000 O\n0.251730 0.500000 0.500000 O\n0.748722 0.500000 0.000000 O\n0.748270 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Cu",
"O"
],
"chemical_system": "Cd-Cu-Mg-O",
"density": 3.755066513538924,
"density_atomic": 0.10212962834007537,
"volume": 626.6545863350271,
"volume_molar": 5.896565823139228,
"formula_full": "Mg30 Cd1 Cu1 O32",
"formula_reduced": "Mg30CdCuO32",
"formula_anonymous": "ABC30D32",
"energy": -397.81479252,
"energy_per_atom": -6.215856133125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.83079252,
"band_gap": 0.4237000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0086271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.673000Z",
"spacegroup": 123
},
{
"id": "mp-1047736",
"created_at": "2022-09-04T14:44:21.110216Z",
"structure_string": "Ca2 Co4 O8\n1.0\n-2.889080 2.889080 4.805475\n2.889080 -2.889080 4.805475\n2.889080 2.889080 -4.805475\nCa Co O\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.875000 0.125000 0.250000 Co\n0.875000 0.625000 0.750000 Co\n0.875000 0.125000 0.750000 Co\n0.375000 0.125000 0.250000 Co\n0.835762 0.923271 0.363181 O\n0.527419 0.164238 0.087509 O\n0.076729 0.439910 0.912491 O\n0.189910 0.777419 0.863181 O\n0.673271 0.810090 0.587509 O\n0.222581 0.085762 0.412491 O\n0.560090 0.472581 0.636819 O\n0.914238 0.326729 0.136819 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 4.594128301086926,
"density_atomic": 0.08725947314315895,
"volume": 160.44103288397616,
"volume_molar": 6.901417740764952,
"formula_full": "Ca2 Co4 O8",
"formula_reduced": "Ca(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -98.14697744,
"energy_per_atom": -7.0104983885714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.09897744,
"band_gap": 1.0792000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.999000Z",
"spacegroup": 88
},
{
"id": "mp-1200118",
"created_at": "2022-09-04T14:44:20.816488Z",
"structure_string": "V8 As4 O24\n1.0\n4.842459 0.000000 0.000000\n0.000000 9.034675 0.000000\n0.000000 0.000000 9.643771\nV As O\n8 4 24\ndirect\n0.102551 0.667541 0.891022 V\n0.397449 0.332459 0.391022 V\n0.602551 0.832459 0.108978 V\n0.897449 0.167541 0.608978 V\n0.113409 0.006118 0.904369 V\n0.386591 0.993882 0.404369 V\n0.613409 0.493882 0.095631 V\n0.886591 0.506118 0.595631 V\n0.886194 0.158918 0.190982 As\n0.613806 0.841082 0.690982 As\n0.386194 0.341082 0.809018 As\n0.113806 0.658918 0.309018 As\n0.917795 0.154323 0.015414 O\n0.582205 0.845677 0.515414 O\n0.417795 0.345677 0.984586 O\n0.082205 0.654323 0.484586 O\n0.712039 0.322079 0.233948 O\n0.787961 0.677921 0.733948 O\n0.212039 0.177921 0.766052 O\n0.287961 0.822079 0.266052 O\n0.712457 0.001328 0.248015 O\n0.787543 0.998672 0.748015 O\n0.212457 0.498672 0.751985 O\n0.287543 0.501328 0.251985 O\n0.206320 0.162370 0.272033 O\n0.293680 0.837630 0.772033 O\n0.706320 0.337630 0.727967 O\n0.793680 0.662370 0.227967 O\n0.413498 0.662044 0.018535 O\n0.086502 0.337956 0.518535 O\n0.913498 0.837956 0.981465 O\n0.586502 0.162044 0.481465 O\n0.395421 0.985042 0.006278 O\n0.104579 0.014958 0.506278 O\n0.895421 0.514958 0.993722 O\n0.604579 0.485042 0.493722 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"As",
"O"
],
"chemical_system": "As-O-V",
"density": 4.294668737122704,
"density_atomic": 0.0853251626471893,
"volume": 421.91539849570836,
"volume_molar": 7.057871995979578,
"formula_full": "V8 As4 O24",
"formula_reduced": "V2AsO6",
"formula_anonymous": "AB2C6",
"energy": -289.33277291,
"energy_per_atom": -8.037021469722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.24477291,
"band_gap": 1.4248000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.997585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.131000Z",
"spacegroup": 19
},
{
"id": "mp-1079597",
"created_at": "2022-09-04T14:44:20.828506Z",
"structure_string": "Sc3 Ge3 Rh3\n1.0\n3.367740 -5.833097 0.000000\n3.367740 5.833097 0.000000\n0.000000 0.000000 3.833412\nSc Ge Rh\n3 3 3\ndirect\n0.417655 0.417655 0.500000 Sc\n0.582345 0.000000 0.500000 Sc\n0.000000 0.582345 0.500000 Sc\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.754432 0.754432 0.000000 Rh\n0.245568 0.000000 0.000000 Rh\n0.000000 0.245568 0.000000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sc",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Sc",
"density": 7.293373918291364,
"density_atomic": 0.05975706545558322,
"volume": 150.6098054076903,
"volume_molar": 10.077704977792445,
"formula_full": "Sc3 Ge3 Rh3",
"formula_reduced": "ScGeRh",
"formula_anonymous": "ABC",
"energy": -63.8698287,
"energy_per_atom": -7.096647633333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.8698287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.021000Z",
"spacegroup": 189
},
{
"id": "mp-777383",
"created_at": "2022-09-04T14:44:20.440479Z",
"structure_string": "Li4 Cr2 P8 O24\n1.0\n6.389341 5.049938 0.000000\n-6.389341 5.049938 0.000000\n0.000000 1.554879 8.066924\nLi Cr P O\n4 2 8 24\ndirect\n0.447230 0.818231 0.932606 Li\n0.818231 0.447230 0.432606 Li\n0.176357 0.547934 0.569038 Li\n0.547934 0.176357 0.069038 Li\n0.818742 0.108201 0.742286 Cr\n0.108201 0.818742 0.242286 Cr\n0.926326 0.757827 0.688059 P\n0.757827 0.926326 0.188059 P\n0.821225 0.447914 0.927094 P\n0.447914 0.821225 0.427094 P\n0.492181 0.144800 0.575885 P\n0.144800 0.492181 0.075885 P\n0.175536 0.021681 0.817272 P\n0.021681 0.175536 0.317272 P\n0.832814 0.890305 0.643774 O\n0.970155 0.648484 0.560535 O\n0.890305 0.832814 0.143774 O\n0.648484 0.970155 0.060535 O\n0.813818 0.638513 0.853139 O\n0.638513 0.813818 0.353139 O\n0.276573 0.983931 0.953411 O\n0.781021 0.337000 0.795438 O\n0.983931 0.276573 0.453411 O\n0.393989 0.709267 0.590909 O\n0.337000 0.781021 0.295438 O\n0.709267 0.393989 0.090909 O\n0.102509 0.840887 0.753148 O\n0.321604 0.574395 0.993049 O\n0.840887 0.102509 0.253148 O\n0.574395 0.321604 0.493049 O\n0.567937 0.055651 0.709549 O\n0.023664 0.468644 0.932155 O\n0.055651 0.567937 0.209549 O\n0.468644 0.023664 0.432155 O\n0.297974 0.135261 0.653725 O\n0.135261 0.297974 0.153725 O\n0.037310 0.112775 0.848310 O\n0.112775 0.037310 0.348310 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.435545275352396,
"density_atomic": 0.07299674960305297,
"volume": 520.5711241478444,
"volume_molar": 8.249875224236195,
"formula_full": "Li4 Cr2 P8 O24",
"formula_reduced": "Li2Cr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -286.77760676,
"energy_per_atom": -7.546779125263159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.29160676,
"band_gap": 3.491,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9974261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.504000Z",
"spacegroup": 9
}
]
}