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=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12",
"results": [
{
"id": "mp-757355",
"created_at": "2022-09-04T14:46:41.548650Z",
"structure_string": "Li4 Mn2 Cr2 P4 O16\n1.0\n0.061192 0.000004 4.783249\n10.421631 0.000018 0.133800\n0.000011 6.258385 0.000005\nLi Mn Cr P O\n4 2 2 4 16\ndirect\n0.999989 0.999981 0.999990 Li\n0.999988 0.999980 0.500008 Li\n0.499956 0.500020 0.999986 Li\n0.499955 0.500020 0.500012 Li\n0.027113 0.718345 0.750006 Mn\n0.972863 0.281603 0.249999 Mn\n0.452391 0.216415 0.750000 Cr\n0.547580 0.783678 0.249996 Cr\n0.418570 0.089474 0.250000 P\n0.581419 0.910501 0.750006 P\n0.908236 0.404215 0.749998 P\n0.091846 0.595828 0.250000 P\n0.696397 0.049580 0.750001 O\n0.303592 0.950370 0.250001 O\n0.739993 0.092230 0.249999 O\n0.260015 0.907781 0.750001 O\n0.232685 0.396062 0.749998 O\n0.767343 0.603970 0.249999 O\n0.210122 0.455254 0.249999 O\n0.789850 0.544734 0.749999 O\n0.281949 0.159554 0.053251 O\n0.281950 0.159554 0.446746 O\n0.718012 0.840419 0.553212 O\n0.718009 0.840422 0.946790 O\n0.781009 0.337761 0.549274 O\n0.781009 0.337761 0.950724 O\n0.219079 0.662244 0.049292 O\n0.219080 0.662244 0.450711 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P",
"density": 3.308666575316058,
"density_atomic": 0.08976528419494491,
"volume": 311.924595918305,
"volume_molar": 6.708763654021978,
"formula_full": "Li4 Mn2 Cr2 P4 O16",
"formula_reduced": "Li2MnCr(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -218.89862956,
"energy_per_atom": -7.817808198571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.57262956,
"band_gap": 1.9013,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.947000Z",
"spacegroup": 11
},
{
"id": "mp-752688",
"created_at": "2022-09-04T14:46:41.559924Z",
"structure_string": "Mn2 Cd2 O4\n1.0\n0.000000 4.661434 0.000000\n0.000000 0.000000 4.661434\n4.661649 2.330717 2.330717\nMn Cd O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.250000 0.250000 0.500000 O\n0.750000 0.750000 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"O"
],
"chemical_system": "Cd-Mn-O",
"density": 6.535999181423456,
"density_atomic": 0.07897894675787251,
"volume": 101.292816989897,
"volume_molar": 7.624995023625991,
"formula_full": "Mn2 Cd2 O4",
"formula_reduced": "MnCdO2",
"formula_anonymous": "ABC2",
"energy": -52.95912339,
"energy_per_atom": -6.61989042375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.87512339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.426000Z",
"spacegroup": 123
},
{
"id": "mp-1105196",
"created_at": "2022-09-04T14:46:41.614541Z",
"structure_string": "Zn2 Cu2 H6 Cl2 O6\n1.0\n-0.041777 0.000000 5.584975\n6.014637 0.000000 -0.125140\n0.000000 6.501565 0.000000\nZn Cu H Cl O\n2 2 6 2 6\ndirect\n0.007476 0.474335 0.250000 Zn\n0.992524 0.525665 0.750000 Zn\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.391791 0.801707 0.250000 H\n0.608209 0.198293 0.750000 H\n0.810563 0.804921 0.463186 H\n0.189437 0.195079 0.963186 H\n0.189437 0.195079 0.536814 H\n0.810563 0.804921 0.036814 H\n0.708927 0.156105 0.250000 Cl\n0.291073 0.843895 0.750000 Cl\n0.363964 0.640496 0.250000 O\n0.636036 0.359504 0.750000 O\n0.820232 0.644279 0.483448 O\n0.179768 0.355721 0.983448 O\n0.179768 0.355721 0.516552 O\n0.820232 0.644279 0.016552 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O-Zn",
"density": 3.2764560522176067,
"density_atomic": 0.08243118388284204,
"volume": 218.36396315238025,
"volume_molar": 7.305658461194929,
"formula_full": "Zn2 Cu2 H6 Cl2 O6",
"formula_reduced": "ZnCuH3ClO3",
"formula_anonymous": "ABCD3E3",
"energy": -87.42604478999999,
"energy_per_atom": -4.8570024883333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.07604479,
"band_gap": 0.5298999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.864000Z",
"spacegroup": 11
},
{
"id": "mp-764052",
"created_at": "2022-09-04T14:46:41.176553Z",
"structure_string": "V8 O8 F8\n1.0\n3.101747 0.000000 0.000000\n0.000000 4.750470 0.000000\n0.000000 0.849997 18.946644\nV O F\n8 8 8\ndirect\n0.000000 0.968248 0.249957 V\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.031752 0.750043 V\n0.500000 0.427255 0.124866 V\n0.500000 0.572745 0.875134 V\n0.500000 0.485792 0.375102 V\n0.500000 0.514208 0.624898 V\n0.500000 0.814170 0.951930 O\n0.000000 0.738245 0.824192 O\n0.000000 0.707391 0.574693 O\n0.000000 0.679766 0.325140 O\n0.000000 0.261755 0.175808 O\n0.000000 0.292609 0.425307 O\n0.000000 0.320234 0.674860 O\n0.500000 0.185830 0.048070 O\n0.500000 0.769594 0.199637 F\n0.500000 0.800574 0.451031 F\n0.500000 0.827968 0.701377 F\n0.000000 0.678928 0.079260 F\n0.000000 0.321072 0.920740 F\n0.500000 0.172032 0.298623 F\n0.500000 0.199426 0.548969 F\n0.500000 0.230406 0.800363 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.089363034725324,
"density_atomic": 0.08596783627063596,
"volume": 279.1741777057809,
"volume_molar": 7.005109144589444,
"formula_full": "V8 O8 F8",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
"energy": -194.80027478,
"energy_per_atom": -8.116678115833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.00827478,
"band_gap": 0.6485000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.380000Z",
"spacegroup": 10
},
{
"id": "mp-863",
"created_at": "2022-09-04T14:46:41.188790Z",
"structure_string": "Pu2 Co4\n1.0\n0.000000 3.541802 3.541802\n3.541802 0.000000 3.541802\n3.541802 3.541802 0.000000\nPu Co\n2 4\ndirect\n0.500000 0.500000 0.500000 Pu\n0.750000 0.750000 0.750000 Pu\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pu",
"Co"
],
"chemical_system": "Co-Pu",
"density": 13.524602473663483,
"density_atomic": 0.06752248517547488,
"volume": 88.85928864151589,
"volume_molar": 8.918719067211297,
"formula_full": "Pu2 Co4",
"formula_reduced": "PuCo2",
"formula_anonymous": "AB2",
"energy": -57.97584621,
"energy_per_atom": -9.662641035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.97584621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2095802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.581000Z",
"spacegroup": 227
},
{
"id": "mp-780780",
"created_at": "2022-09-04T14:46:41.192038Z",
"structure_string": "Li4 Mn12 P12 O44\n1.0\n9.846012 0.000000 0.000000\n0.000000 10.126800 0.000000\n0.000000 5.691827 9.114671\nLi Mn P O\n4 12 12 44\ndirect\n0.804742 0.349986 0.115204 Li\n0.695258 0.349986 0.615204 Li\n0.304742 0.650014 0.384796 Li\n0.195258 0.650014 0.884796 Li\n0.882633 0.717182 0.651397 Mn\n0.639114 0.092560 0.390450 Mn\n0.364914 0.084021 0.229121 Mn\n0.382633 0.282818 0.848603 Mn\n0.864914 0.915979 0.270879 Mn\n0.860886 0.092560 0.890450 Mn\n0.139114 0.907440 0.109550 Mn\n0.135086 0.084021 0.729121 Mn\n0.617367 0.717182 0.151397 Mn\n0.635086 0.915979 0.770879 Mn\n0.360886 0.907440 0.609550 Mn\n0.117367 0.282818 0.348603 Mn\n0.564611 0.598886 0.760952 P\n0.064611 0.401114 0.739048 P\n0.069565 0.239817 0.059638 P\n0.654619 0.117250 0.057219 P\n0.154619 0.882750 0.442781 P\n0.430435 0.239817 0.559638 P\n0.569565 0.760183 0.440362 P\n0.845381 0.117250 0.557219 P\n0.345381 0.882750 0.942781 P\n0.930435 0.760183 0.940362 P\n0.935389 0.598886 0.260952 P\n0.435389 0.401114 0.239048 P\n0.211998 0.767620 0.596156 O\n0.716804 0.576588 0.787209 O\n0.530947 0.616995 0.600346 O\n0.470797 0.467169 0.863453 O\n0.478259 0.241468 0.264296 O\n0.010272 0.285158 0.163191 O\n0.970797 0.532831 0.636547 O\n0.030947 0.383005 0.899654 O\n0.216804 0.423412 0.712791 O\n0.212786 0.048822 0.396760 O\n0.223876 0.218219 0.059949 O\n0.716194 0.147960 0.175328 O\n0.711998 0.232380 0.903844 O\n0.497503 0.119754 0.057291 O\n0.498623 0.910553 0.417929 O\n0.998623 0.089447 0.082071 O\n0.021741 0.241468 0.764296 O\n0.997504 0.880246 0.442709 O\n0.489728 0.285158 0.663191 O\n0.216194 0.852040 0.324672 O\n0.287214 0.048822 0.896760 O\n0.276124 0.218219 0.559949 O\n0.723876 0.781781 0.440051 O\n0.712786 0.951178 0.103240 O\n0.783806 0.147960 0.675328 O\n0.510272 0.714842 0.336809 O\n0.002497 0.119754 0.557291 O\n0.978259 0.758532 0.235704 O\n0.001377 0.910553 0.917929 O\n0.501377 0.089447 0.582071 O\n0.502497 0.880246 0.942709 O\n0.288002 0.767620 0.096156 O\n0.283806 0.852040 0.824672 O\n0.776124 0.781781 0.940051 O\n0.787214 0.951178 0.603240 O\n0.783196 0.576588 0.287209 O\n0.969053 0.616995 0.100346 O\n0.029203 0.467169 0.363453 O\n0.989728 0.714842 0.836809 O\n0.521741 0.758532 0.735704 O\n0.529203 0.532831 0.136547 O\n0.469053 0.383005 0.399654 O\n0.283196 0.423412 0.212791 O\n0.788002 0.232380 0.403844 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2206891271332463,
"density_atomic": 0.07922439030400738,
"volume": 908.8110331138521,
"volume_molar": 7.601372174517554,
"formula_full": "Li4 Mn12 P12 O44",
"formula_reduced": "LiMn3P3O11",
"formula_anonymous": "AB3C3D11",
"energy": -583.49172606,
"energy_per_atom": -8.104051750833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.24772606,
"band_gap": 3.2093000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.320000Z",
"spacegroup": 14
},
{
"id": "mp-1352363",
"created_at": "2022-09-04T14:46:41.214984Z",
"structure_string": "Li3 Cu9 C9 O27\n1.0\n3.200357 0.000000 0.000000\n-0.683181 13.834498 0.000000\n-0.271769 -6.923229 12.179173\nLi Cu C O\n3 9 9 27\ndirect\n0.997589 0.178249 0.570428 Li\n0.988493 0.519937 0.896256 Li\n0.025381 0.873552 0.227438 Li\n0.489405 0.120898 0.109284 Cu\n0.498858 0.449105 0.738037 Cu\n0.552762 0.108989 0.429191 Cu\n0.423066 0.441124 0.129418 Cu\n0.510215 0.110641 0.799639 Cu\n0.486327 0.794521 0.466212 Cu\n0.471054 0.758391 0.799730 Cu\n0.566785 0.444943 0.441967 Cu\n0.509858 0.781980 0.089408 Cu\n0.001922 0.005403 0.332761 C\n0.462380 0.335059 0.982527 C\n0.535259 0.686569 0.329918 C\n0.994815 0.333703 0.336370 C\n0.983411 0.662427 0.670604 C\n0.007798 0.652189 0.009603 C\n0.989472 0.332891 0.652601 C\n0.488644 0.989957 0.681756 C\n0.021993 0.997323 0.004594 C\n0.072531 0.013023 0.088635 O\n0.829633 0.078532 0.242785 O\n0.074296 0.344317 0.737947 O\n0.054441 0.025403 0.415506 O\n0.489383 0.250466 0.969433 O\n0.420691 0.322996 0.077810 O\n0.523448 0.682251 0.422933 O\n0.475030 0.435286 0.895358 O\n0.485953 0.087162 0.591545 O\n0.505402 0.784392 0.237777 O\n0.918237 0.566817 0.676862 O\n0.971161 0.228505 0.411134 O\n0.927812 0.363693 0.233027 O\n0.062072 0.079460 0.905804 O\n0.077284 0.666267 0.760416 O\n0.964847 0.752740 0.576439 O\n0.967862 0.550204 0.022654 O\n0.857843 0.236529 0.666243 O\n0.086775 0.405416 0.367202 O\n0.116932 0.910582 0.345826 O\n0.899914 0.736774 0.916515 O\n0.031251 0.417000 0.554325 O\n0.160658 0.661850 0.091146 O\n0.511549 0.902569 0.673477 O\n0.579987 0.600904 0.321944 O\n0.466635 0.984335 0.775094 O\n0.931972 0.898597 0.020233 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 3.4884239748097277,
"density_atomic": 0.08901467414977142,
"volume": 539.2369343422829,
"volume_molar": 6.765334836666886,
"formula_full": "Li3 Cu9 C9 O27",
"formula_reduced": "LiCu3(CO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -166.80044598,
"energy_per_atom": -3.47500929125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.45344598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5157684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.031000Z",
"spacegroup": 1
},
{
"id": "mp-10183",
"created_at": "2022-09-04T14:46:41.243486Z",
"structure_string": "Mg1 Sb1 Pd1\n1.0\n0.000000 3.176646 3.176646\n3.176646 0.000000 3.176646\n3.176646 3.176646 0.000000\nMg Sb Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"Pd"
],
"chemical_system": "Mg-Pd-Sb",
"density": 6.5395553862307985,
"density_atomic": 0.046793421063398996,
"volume": 64.11157662388887,
"volume_molar": 12.869631292486144,
"formula_full": "Mg1 Sb1 Pd1",
"formula_reduced": "MgSbPd",
"formula_anonymous": "ABC",
"energy": -12.79118922,
"energy_per_atom": -4.26372974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.79118922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.500000Z",
"spacegroup": 216
},
{
"id": "mp-7099",
"created_at": "2022-09-04T14:46:41.250508Z",
"structure_string": "Nd1 B2 Ru3\n1.0\n2.785389 -4.824436 0.000000\n2.785389 4.824436 0.000000\n0.000000 0.000000 3.048895\nNd B Ru\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"B",
"Ru"
],
"chemical_system": "B-Nd-Ru",
"density": 9.505732516395893,
"density_atomic": 0.07322280824828621,
"volume": 81.94168106275042,
"volume_molar": 8.224405624515157,
"formula_full": "Nd1 B2 Ru3",
"formula_reduced": "NdB2Ru3",
"formula_anonymous": "AB2C3",
"energy": -48.39538523,
"energy_per_atom": -8.065897538333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.39538523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.910000Z",
"spacegroup": 191
},
{
"id": "mp-777737",
"created_at": "2022-09-04T14:46:41.261676Z",
"structure_string": "Fe10 O4 F16\n1.0\n-4.819391 0.000000 0.000000\n0.000000 4.770437 -6.406772\n0.000000 -9.555963 -3.219319\nFe O F\n10 4 16\ndirect\n0.463475 0.308712 0.887945 Fe\n0.522212 0.101604 0.294464 Fe\n0.493007 0.915633 0.701511 Fe\n0.484848 0.687285 0.089800 Fe\n0.525455 0.506965 0.496750 Fe\n0.022212 0.598396 0.805536 Fe\n0.025455 0.193035 0.603250 Fe\n0.993007 0.784367 0.398489 Fe\n0.963475 0.391288 0.212055 Fe\n0.984848 0.012715 0.010200 Fe\n0.810622 0.550919 0.368492 O\n0.792422 0.168937 0.190808 O\n0.310622 0.149081 0.731508 O\n0.292422 0.531063 0.909192 O\n0.801696 0.751777 0.974385 F\n0.813376 0.957977 0.574537 F\n0.795254 0.376766 0.780195 F\n0.701650 0.081611 0.888906 F\n0.711196 0.668707 0.691497 F\n0.706887 0.443709 0.064923 F\n0.685447 0.865543 0.273290 F\n0.692451 0.244377 0.479728 F\n0.313376 0.742023 0.525463 F\n0.295254 0.323234 0.319805 F\n0.301696 0.948223 0.125615 F\n0.192451 0.455623 0.620272 F\n0.211196 0.031293 0.408503 F\n0.185447 0.834457 0.826710 F\n0.206887 0.256291 0.035077 F\n0.201650 0.618389 0.211094 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.1681946517365,
"density_atomic": 0.08128516009737737,
"volume": 369.07105754679986,
"volume_molar": 7.408659529962964,
"formula_full": "Fe10 O4 F16",
"formula_reduced": "Fe5(OF4)2",
"formula_anonymous": "A2B5C8",
"energy": -205.00490926,
"energy_per_atom": -6.8334969753333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.30490926,
"band_gap": 1.2575999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 43.9999963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.321000Z",
"spacegroup": 4
},
{
"id": "mp-1031470",
"created_at": "2022-09-04T14:46:41.384885Z",
"structure_string": "Mg6 V1 Bi1 O8\n1.0\n8.829297 0.000000 0.000000\n0.000000 4.551140 0.000000\n0.000000 0.000000 4.551140\nMg V Bi O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.265129 0.000000 0.500000 Mg\n0.734871 0.000000 0.500000 Mg\n0.265129 0.500000 0.000000 Mg\n0.734871 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Bi\n0.257722 0.000000 0.000000 O\n0.742278 0.000000 0.000000 O\n0.274232 0.500000 0.500000 O\n0.725768 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"V",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-V",
"density": 4.84638720547314,
"density_atomic": 0.08748900275477497,
"volume": 182.8801277441324,
"volume_molar": 6.883311696762167,
"formula_full": "Mg6 V1 Bi1 O8",
"formula_reduced": "Mg6VBiO8",
"formula_anonymous": "ABC6D8",
"energy": -100.77898827,
"energy_per_atom": -6.298686766875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.58298827,
"band_gap": 0.1001999999999991,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.7748433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.773000Z",
"spacegroup": 123
},
{
"id": "mp-684606",
"created_at": "2022-09-04T14:46:39.920501Z",
"structure_string": "Cu27 Se20\n1.0\n3.483285 0.000000 2.011076\n1.161095 3.284073 2.011076\n0.349469 0.247112 79.837720\nCu Se\n27 20\ndirect\n0.246033 0.246033 0.063095 Cu\n0.754599 0.754599 0.036810 Cu\n0.244569 0.244569 0.163315 Cu\n0.744557 0.744557 0.088316 Cu\n0.755151 0.755151 0.136727 Cu\n0.744246 0.744246 0.188363 Cu\n0.741866 0.741866 0.238720 Cu\n0.749880 0.749880 0.287518 Cu\n0.749572 0.749572 0.337564 Cu\n0.749430 0.749430 0.387585 Cu\n0.749533 0.749533 0.437570 Cu\n0.749589 0.749589 0.487562 Cu\n0.749316 0.749316 0.537603 Cu\n0.246036 0.246036 0.663095 Cu\n0.749777 0.749777 0.587533 Cu\n0.763088 0.763088 0.635537 Cu\n0.744134 0.744134 0.688380 Cu\n0.245535 0.245535 0.763170 Cu\n0.754652 0.754652 0.736802 Cu\n0.743814 0.743814 0.788428 Cu\n0.253941 0.253941 0.861909 Cu\n0.754320 0.754320 0.836852 Cu\n0.249985 0.249985 0.912502 Cu\n0.243685 0.243685 0.963447 Cu\n0.758113 0.758113 0.886283 Cu\n0.749357 0.749357 0.937597 Cu\n0.735213 0.735213 0.989718 Cu\n0.997674 0.997674 0.000349 Se\n0.007979 0.007979 0.048803 Se\n0.997426 0.997426 0.100386 Se\n0.007410 0.007410 0.148888 Se\n0.994297 0.994297 0.200855 Se\n0.000830 0.000830 0.249875 Se\n0.999901 0.999901 0.300015 Se\n0.000316 0.000316 0.349953 Se\n0.000506 0.000506 0.399924 Se\n0.000176 0.000176 0.449974 Se\n0.000450 0.000450 0.499932 Se\n0.000903 0.000903 0.549865 Se\n0.005147 0.005147 0.599228 Se\n0.006587 0.006587 0.649012 Se\n0.997410 0.997410 0.700388 Se\n0.007775 0.007775 0.748834 Se\n0.997027 0.997027 0.800446 Se\n0.009068 0.009068 0.848640 Se\n0.000200 0.000200 0.899970 Se\n0.998925 0.998925 0.950161 Se\n",
"nsites": 47,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 6.013625619575909,
"density_atomic": 0.05165797451556177,
"volume": 909.8304848526616,
"volume_molar": 11.657717547918674,
"formula_full": "Cu27 Se20",
"formula_reduced": "Cu27Se20",
"formula_anonymous": "A20B27",
"energy": -193.5981117,
"energy_per_atom": -4.119108759574468,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.1581117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.251000Z",
"spacegroup": 160
}
]
}