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=updated_at&page=11469",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=11467",
"results": [
{
"id": "mp-561067",
"created_at": "2022-09-04T14:48:06.899249Z",
"structure_string": "K1 Rb2 Fe1 F6\n1.0\n0.000000 4.514960 4.514960\n4.514960 0.000000 4.514960\n4.514960 4.514960 0.000000\nK Rb Fe F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.782502 0.217498 0.782502 F\n0.217498 0.217498 0.782502 F\n0.782502 0.782502 0.217498 F\n0.782502 0.217498 0.217498 F\n0.217498 0.782502 0.217498 F\n0.217498 0.782502 0.782502 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Fe",
"F"
],
"chemical_system": "F-Fe-K-Rb",
"density": 3.426822415513572,
"density_atomic": 0.05432606928176889,
"volume": 184.0736893393439,
"volume_molar": 11.085176674140403,
"formula_full": "K1 Rb2 Fe1 F6",
"formula_reduced": "KRb2FeF6",
"formula_anonymous": "ABC2D6",
"energy": -52.388547110000005,
"energy_per_atom": -5.238854711,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.36054711,
"band_gap": 4.140000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9998772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.587000Z",
"spacegroup": 225
},
{
"id": "mp-585354",
"created_at": "2022-09-04T14:48:08.263088Z",
"structure_string": "Li2 Cr4 P6 O20\n1.0\n8.657838 0.000000 0.000000\n0.000000 4.744090 0.000000\n0.000000 2.011973 9.277278\nLi Cr P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.935820 0.958314 0.330518 Cr\n0.564180 0.958314 0.330518 Cr\n0.435820 0.041686 0.669482 Cr\n0.064180 0.041686 0.669482 Cr\n0.750000 0.674916 0.824620 P\n0.250000 0.469122 0.865598 P\n0.250000 0.580205 0.450105 P\n0.750000 0.419795 0.549895 P\n0.750000 0.530878 0.134402 P\n0.250000 0.325084 0.175380 P\n0.898284 0.847027 0.815788 O\n0.601716 0.847027 0.815788 O\n0.250000 0.772652 0.764096 O\n0.397216 0.745623 0.465707 O\n0.102784 0.745623 0.465707 O\n0.750000 0.722129 0.448503 O\n0.750000 0.440292 0.973849 O\n0.897626 0.697963 0.143796 O\n0.602374 0.697963 0.143796 O\n0.750000 0.467516 0.714773 O\n0.250000 0.532484 0.285227 O\n0.397626 0.302037 0.856204 O\n0.102374 0.302037 0.856204 O\n0.250000 0.559708 0.026151 O\n0.250000 0.277871 0.551497 O\n0.897216 0.254377 0.534293 O\n0.602784 0.254377 0.534293 O\n0.750000 0.227348 0.235904 O\n0.398284 0.152973 0.184212 O\n0.101716 0.152973 0.184212 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1711495219487293,
"density_atomic": 0.08397829111222525,
"volume": 381.0508594088497,
"volume_molar": 7.171068475247074,
"formula_full": "Li2 Cr4 P6 O20",
"formula_reduced": "LiCr2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -255.9257374,
"energy_per_atom": -7.99767929375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.1897374,
"band_gap": 2.5486,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.588000Z",
"spacegroup": 11
},
{
"id": "mp-1196674",
"created_at": "2022-09-04T14:48:05.671063Z",
"structure_string": "Cs16 Er8 Si32 O80 F8\n1.0\n9.037261 0.000000 0.000000\n0.000000 12.133986 0.000000\n0.000000 0.000000 22.655088\nCs Er Si O F\n16 8 32 80 8\ndirect\n0.250000 0.557156 0.956134 Cs\n0.250000 0.942844 0.456134 Cs\n0.750000 0.442844 0.043866 Cs\n0.750000 0.057156 0.543866 Cs\n0.250000 0.952950 0.983968 Cs\n0.250000 0.547050 0.483968 Cs\n0.750000 0.047050 0.016032 Cs\n0.750000 0.452950 0.516032 Cs\n0.250000 0.821866 0.771745 Cs\n0.250000 0.678134 0.271745 Cs\n0.750000 0.178134 0.228255 Cs\n0.750000 0.321866 0.728255 Cs\n0.250000 0.377422 0.762741 Cs\n0.250000 0.122578 0.262741 Cs\n0.750000 0.622578 0.237259 Cs\n0.750000 0.877422 0.737259 Cs\n0.500107 0.096853 0.848972 Er\n0.999893 0.403147 0.348972 Er\n0.000107 0.903147 0.151028 Er\n0.499893 0.596853 0.651028 Er\n0.499893 0.903147 0.151028 Er\n0.000107 0.596853 0.651028 Er\n0.999893 0.096853 0.848972 Er\n0.500107 0.403147 0.348972 Er\n0.070341 0.304953 0.611774 Si\n0.429659 0.195047 0.111774 Si\n0.570341 0.695047 0.388226 Si\n0.929659 0.804953 0.888226 Si\n0.929659 0.695047 0.388226 Si\n0.570341 0.804953 0.888226 Si\n0.429659 0.304953 0.611774 Si\n0.070341 0.195047 0.111774 Si\n0.070431 0.089235 0.689910 Si\n0.429569 0.410765 0.189910 Si\n0.570431 0.910765 0.310090 Si\n0.929569 0.589235 0.810090 Si\n0.929569 0.910765 0.310090 Si\n0.570431 0.589235 0.810090 Si\n0.429569 0.089235 0.689910 Si\n0.070431 0.410765 0.189910 Si\n0.073137 0.249213 0.979184 Si\n0.426863 0.250787 0.479184 Si\n0.573137 0.750787 0.020816 Si\n0.926863 0.749213 0.520816 Si\n0.926863 0.750787 0.020816 Si\n0.573137 0.749213 0.520816 Si\n0.426863 0.249213 0.979184 Si\n0.073137 0.250787 0.479184 Si\n0.072102 0.875635 0.617535 Si\n0.427898 0.624365 0.117535 Si\n0.572102 0.124365 0.382465 Si\n0.927898 0.375635 0.882465 Si\n0.927898 0.124365 0.382465 Si\n0.572102 0.375635 0.882465 Si\n0.427898 0.875635 0.617535 Si\n0.072102 0.624365 0.117535 Si\n0.250000 0.318334 0.608542 O\n0.250000 0.181666 0.108542 O\n0.750000 0.681666 0.391458 O\n0.750000 0.818334 0.891458 O\n0.250000 0.077549 0.695336 O\n0.250000 0.422451 0.195336 O\n0.750000 0.922451 0.304664 O\n0.750000 0.577549 0.804664 O\n0.250000 0.276258 0.982386 O\n0.250000 0.223742 0.482386 O\n0.750000 0.723742 0.017614 O\n0.750000 0.776258 0.517614 O\n0.250000 0.886387 0.606264 O\n0.250000 0.613613 0.106264 O\n0.750000 0.113613 0.393736 O\n0.750000 0.386387 0.893736 O\n0.030911 0.211647 0.662498 O\n0.469089 0.288353 0.162498 O\n0.530911 0.788353 0.337502 O\n0.969089 0.711647 0.837502 O\n0.969089 0.788353 0.337502 O\n0.530911 0.711647 0.837502 O\n0.469089 0.211647 0.662498 O\n0.030911 0.288353 0.162498 O\n0.012029 0.252798 0.548199 O\n0.487971 0.247202 0.048199 O\n0.512029 0.747202 0.451801 O\n0.987971 0.752798 0.951801 O\n0.987971 0.747202 0.451801 O\n0.512029 0.752798 0.951801 O\n0.487971 0.252798 0.548199 O\n0.012029 0.247202 0.048199 O\n0.013406 0.998062 0.640144 O\n0.486594 0.501938 0.140144 O\n0.513406 0.001938 0.359856 O\n0.986594 0.498062 0.859856 O\n0.986594 0.001938 0.359856 O\n0.513406 0.498062 0.859856 O\n0.486594 0.998062 0.640144 O\n0.013406 0.501938 0.140144 O\n0.009445 0.918318 0.871638 O\n0.490555 0.581682 0.371638 O\n0.509445 0.081682 0.128362 O\n0.990555 0.418318 0.628362 O\n0.990555 0.081682 0.128362 O\n0.509445 0.418318 0.628362 O\n0.490555 0.918318 0.871638 O\n0.009445 0.581682 0.371638 O\n0.009412 0.572138 0.747876 O\n0.490588 0.927862 0.247876 O\n0.509412 0.427862 0.252124 O\n0.990588 0.072138 0.752124 O\n0.990588 0.427862 0.252124 O\n0.509412 0.072138 0.752124 O\n0.490588 0.572138 0.747876 O\n0.009412 0.927862 0.247876 O\n0.029520 0.139553 0.944360 O\n0.470480 0.360447 0.444360 O\n0.529520 0.860447 0.055640 O\n0.970480 0.639553 0.555640 O\n0.970480 0.860447 0.055640 O\n0.529520 0.639553 0.555640 O\n0.470480 0.139553 0.944360 O\n0.029520 0.360447 0.444360 O\n0.024383 0.779764 0.662044 O\n0.475617 0.720236 0.162044 O\n0.524383 0.220236 0.337956 O\n0.975617 0.279764 0.837956 O\n0.975617 0.220236 0.337956 O\n0.524383 0.279764 0.837956 O\n0.475617 0.779764 0.662044 O\n0.024383 0.720236 0.162044 O\n0.000876 0.861971 0.550245 O\n0.499124 0.638029 0.050245 O\n0.500876 0.138029 0.449755 O\n0.999124 0.361971 0.949755 O\n0.999124 0.138029 0.449755 O\n0.500876 0.361971 0.949755 O\n0.499124 0.861971 0.550245 O\n0.000876 0.638029 0.050245 O\n0.250000 0.586226 0.645147 F\n0.250000 0.913774 0.145147 F\n0.750000 0.413774 0.354853 F\n0.750000 0.086226 0.854853 F\n0.250000 0.101145 0.841821 F\n0.250000 0.398855 0.341821 F\n0.750000 0.898855 0.158179 F\n0.750000 0.601145 0.658179 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.8735934717445986,
"density_atomic": 0.05796374324354213,
"volume": 2484.3116048417623,
"volume_molar": 10.389495955596242,
"formula_full": "Cs16 Er8 Si32 O80 F8",
"formula_reduced": "Cs2ErSi4O10F",
"formula_anonymous": "ABC2D4E10",
"energy": -1113.5791317,
"energy_per_atom": -7.733188414583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.9231317,
"band_gap": 4.809,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0176265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.592000Z",
"spacegroup": 62
},
{
"id": "mp-567818",
"created_at": "2022-09-04T14:48:06.893519Z",
"structure_string": "Sm1 Ni2 As2\n1.0\n-2.036918 2.036918 5.012694\n2.036918 -2.036918 5.012694\n2.036918 2.036918 -5.012694\nSm Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.369501 0.369501 0.000000 As\n0.630499 0.630499 0.000000 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Ni",
"As"
],
"chemical_system": "As-Ni-Sm",
"density": 8.335293761641587,
"density_atomic": 0.06010238789949746,
"volume": 83.19137017252865,
"volume_molar": 10.01980282392466,
"formula_full": "Sm1 Ni2 As2",
"formula_reduced": "Sm(NiAs)2",
"formula_anonymous": "AB2C2",
"energy": -29.55300905,
"energy_per_atom": -5.91060181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.55300905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.592000Z",
"spacegroup": 139
},
{
"id": "mp-1214378",
"created_at": "2022-09-04T14:48:10.583019Z",
"structure_string": "C32 S16\n1.0\n-5.074427 0.000000 0.191564\n-0.277546 0.000000 -11.395631\n0.000000 -16.699111 0.000000\nC S\n32 16\ndirect\n0.813275 0.884919 0.954035 C\n0.186725 0.115081 0.454035 C\n0.951700 0.401010 0.535629 C\n0.048300 0.598990 0.035629 C\n0.949822 0.186862 0.562764 C\n0.050178 0.813138 0.062764 C\n0.871095 0.988219 0.994897 C\n0.128905 0.011781 0.494897 C\n0.916156 0.784495 0.992685 C\n0.083844 0.215505 0.492685 C\n0.369161 0.976526 0.367959 C\n0.630839 0.023474 0.867959 C\n0.580057 0.832510 0.818801 C\n0.419943 0.167490 0.318801 C\n0.464750 0.683002 0.729413 C\n0.535250 0.316998 0.229413 C\n0.679419 0.610184 0.842432 C\n0.320581 0.389816 0.342432 C\n0.859744 0.471473 0.928913 C\n0.140256 0.528527 0.428913 C\n0.635217 0.507504 0.799307 C\n0.364783 0.492496 0.299307 C\n0.914467 0.662268 0.977530 C\n0.085533 0.337732 0.477530 C\n0.674924 0.905128 0.881778 C\n0.325076 0.094872 0.381778 C\n0.808519 0.589500 0.916253 C\n0.191481 0.410500 0.416253 C\n0.583452 0.710742 0.802201 C\n0.416548 0.289258 0.302201 C\n0.461469 0.896604 0.758169 C\n0.538531 0.103396 0.258169 C\n0.533081 0.952461 0.277181 S\n0.466919 0.047539 0.777181 S\n0.826294 0.310133 0.611501 S\n0.173706 0.689867 0.111501 S\n0.948751 0.036294 0.582592 S\n0.051249 0.963706 0.082592 S\n0.465145 0.532171 0.709692 S\n0.534855 0.467829 0.209692 S\n0.753234 0.383738 0.848913 S\n0.246766 0.616262 0.348913 S\n0.757464 0.112304 0.944717 S\n0.242536 0.887696 0.444717 S\n0.347957 0.807268 0.679986 S\n0.652043 0.192732 0.179986 S\n0.956105 0.552061 0.516161 S\n0.043895 0.447939 0.016161 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"C",
"S"
],
"chemical_system": "C-S",
"density": 1.5417316287738017,
"density_atomic": 0.04966190494930198,
"volume": 966.5356181765771,
"volume_molar": 12.12627821294367,
"formula_full": "C32 S16",
"formula_reduced": "C2S",
"formula_anonymous": "AB2",
"energy": -354.94697147,
"energy_per_atom": -7.394728572291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.89897147,
"band_gap": 2.5888,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.596000Z",
"spacegroup": 4
},
{
"id": "mp-1175422",
"created_at": "2022-09-04T14:47:58.882922Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.130775 0.000000 0.000000\n2.474692 7.315237 0.000000\n0.805890 1.008292 7.665484\nLi Mn Co O\n9 2 5 16\ndirect\n0.501366 0.686318 0.937978 Li\n0.494647 0.939810 0.191443 Li\n0.505810 0.562847 0.317983 Li\n0.504910 0.807616 0.562059 Li\n0.494190 0.437153 0.682017 Li\n0.498634 0.313682 0.062022 Li\n0.495090 0.192384 0.437941 Li\n0.505353 0.060190 0.808557 Li\n0.000000 0.500000 0.500000 Li\n0.009489 0.745752 0.748746 Mn\n0.990511 0.254248 0.251254 Mn\n0.000000 0.000000 0.000000 Co\n0.005737 0.622958 0.131693 Co\n0.994224 0.865407 0.376854 Co\n0.005776 0.134593 0.623146 Co\n0.994263 0.377042 0.868307 Co\n0.780176 0.591266 0.730611 O\n0.780767 0.829534 0.962450 O\n0.768532 0.458859 0.099475 O\n0.763686 0.732563 0.337047 O\n0.765425 0.331600 0.455663 O\n0.766642 0.208680 0.845760 O\n0.772074 0.099677 0.216465 O\n0.780289 0.955891 0.602751 O\n0.233358 0.791320 0.154240 O\n0.219711 0.044109 0.397249 O\n0.234575 0.668400 0.544337 O\n0.227926 0.900323 0.783535 O\n0.231468 0.541141 0.900525 O\n0.219824 0.408734 0.269389 O\n0.236314 0.267437 0.662953 O\n0.219233 0.170466 0.037550 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.172893706189859,
"density_atomic": 0.1112241321784994,
"volume": 287.7073470768413,
"volume_molar": 5.414419193071603,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.7340437,
"energy_per_atom": -6.522938865625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.2160437,
"band_gap": 0.5026000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.599000Z",
"spacegroup": 2
},
{
"id": "mp-972658",
"created_at": "2022-09-04T14:48:08.795648Z",
"structure_string": "Sm1 Bi3\n1.0\n-2.355719 2.355720 5.564622\n2.355719 -2.355720 5.564622\n2.355720 2.355720 -5.564622\nSm Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Bi\n0.250000 0.750000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Bi"
],
"chemical_system": "Bi-Sm",
"density": 10.449500470413126,
"density_atomic": 0.03238300042570924,
"volume": 123.5215992161231,
"volume_molar": 18.596611434494974,
"formula_full": "Sm1 Bi3",
"formula_reduced": "SmBi3",
"formula_anonymous": "AB3",
"energy": -18.01179277,
"energy_per_atom": -4.5029481925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.01179277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.602000Z",
"spacegroup": 139
},
{
"id": "mp-1181082",
"created_at": "2022-09-04T14:48:10.536387Z",
"structure_string": "Hg4 S4 N4 Cl4\n1.0\n6.702208 0.000000 0.000000\n0.000000 6.355057 0.000000\n0.000000 0.000000 12.423276\nHg S N Cl\n4 4 4 4\ndirect\n0.616380 0.750000 0.877244 Hg\n0.116380 0.750000 0.622756 Hg\n0.383620 0.250000 0.122756 Hg\n0.883620 0.250000 0.377244 Hg\n0.677344 0.750000 0.086435 S\n0.177344 0.750000 0.413565 S\n0.322656 0.250000 0.913565 S\n0.822656 0.250000 0.586435 S\n0.892679 0.750000 0.114636 N\n0.392679 0.750000 0.385364 N\n0.107321 0.250000 0.885364 N\n0.607321 0.250000 0.614636 N\n0.542799 0.750000 0.679444 Cl\n0.042799 0.750000 0.820556 Cl\n0.457201 0.250000 0.320556 Cl\n0.957201 0.250000 0.179444 Cl\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Hg",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-Hg-N-S",
"density": 3.5412885830284613,
"density_atomic": 0.03023754285210689,
"volume": 529.143524599756,
"volume_molar": 19.91610492113908,
"formula_full": "Hg4 S4 N4 Cl4",
"formula_reduced": "HgSNCl",
"formula_anonymous": "ABCD",
"energy": -55.89503702,
"energy_per_atom": -3.49343981375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.99503702,
"band_gap": 0.6272000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.051558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.606000Z",
"spacegroup": 62
},
{
"id": "mp-677072",
"created_at": "2022-09-04T14:48:08.161420Z",
"structure_string": "Ca1 In2 Te4\n1.0\n-4.142352 4.142352 3.559977\n4.142352 -4.142352 3.559977\n4.142352 4.142352 -3.559977\nCa In Te\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.560631 0.060631 0.121263 Te\n0.439369 0.560631 0.500000 Te\n0.060631 0.939369 0.500000 Te\n0.939369 0.439369 0.878737 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ca",
"In",
"Te"
],
"chemical_system": "Ca-In-Te",
"density": 5.301588121314889,
"density_atomic": 0.028648168024666697,
"volume": 244.3437218733445,
"volume_molar": 21.021032670622454,
"formula_full": "Ca1 In2 Te4",
"formula_reduced": "Ca(InTe2)2",
"formula_anonymous": "AB2C4",
"energy": -26.14035772,
"energy_per_atom": -3.7343368171428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.45235772,
"band_gap": 0.6854999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.612000Z",
"spacegroup": 97
},
{
"id": "mp-1542940",
"created_at": "2022-09-04T14:48:10.254730Z",
"structure_string": "Ti2 Tl2 P2 S10\n1.0\n6.681281 0.063654 -1.073416\n-0.461164 6.705136 -2.365399\n-0.242797 -0.320698 9.818619\nTi Tl P S\n2 2 2 10\ndirect\n0.499999 0.276313 0.000061 Ti\n0.500001 0.723687 0.999939 Ti\n0.722096 0.713773 0.427954 Tl\n0.277904 0.286227 0.572046 Tl\n0.280542 0.868328 0.736391 P\n0.719458 0.131672 0.263609 P\n0.174054 0.681956 0.830980 S\n0.347307 0.560946 0.123075 S\n0.413193 0.082805 0.166827 S\n0.586807 0.917195 0.833173 S\n0.174035 0.148331 0.831090 S\n0.777142 0.241892 0.485030 S\n0.652693 0.439054 0.876925 S\n0.222858 0.758108 0.514970 S\n0.825965 0.851669 0.168910 S\n0.825946 0.318044 0.169020 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ti",
"Tl",
"P",
"S"
],
"chemical_system": "P-S-Ti-Tl",
"density": 3.400311642483385,
"density_atomic": 0.03693328580814937,
"volume": 433.2135538417105,
"volume_molar": 16.305456252341372,
"formula_full": "Ti2 Tl2 P2 S10",
"formula_reduced": "TiTlPS5",
"formula_anonymous": "ABCD5",
"energy": -89.2468113,
"energy_per_atom": -5.57792570625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.2168113,
"band_gap": 1.1811,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.613000Z",
"spacegroup": 12
},
{
"id": "mp-1232051",
"created_at": "2022-09-04T14:48:04.593983Z",
"structure_string": "Nd8 Mg4 Se16\n1.0\n6.966365 0.000000 0.000000\n0.000000 8.565181 0.000000\n0.000000 0.000000 14.629458\nNd Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000841 0.750000 0.233364 Nd\n0.999159 0.250000 0.766636 Nd\n0.500841 0.250000 0.266636 Nd\n0.499159 0.750000 0.733364 Nd\n0.917177 0.250000 0.092544 Mg\n0.082823 0.750000 0.907456 Mg\n0.417177 0.750000 0.407456 Mg\n0.582823 0.250000 0.592544 Mg\n0.745764 0.013020 0.168787 Se\n0.254236 0.986980 0.831213 Se\n0.245764 0.986980 0.331213 Se\n0.754236 0.013020 0.668787 Se\n0.754236 0.486980 0.668787 Se\n0.245764 0.513020 0.331213 Se\n0.254236 0.513020 0.831213 Se\n0.745764 0.486980 0.168787 Se\n0.244869 0.750000 0.069083 Se\n0.755131 0.250000 0.930917 Se\n0.744869 0.250000 0.430917 Se\n0.255131 0.750000 0.569083 Se\n0.282705 0.250000 0.091850 Se\n0.717295 0.750000 0.908150 Se\n0.782705 0.750000 0.408150 Se\n0.217295 0.250000 0.591850 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Se"
],
"chemical_system": "Mg-Nd-Se",
"density": 4.783353684236589,
"density_atomic": 0.03207650369439599,
"volume": 872.9130913632526,
"volume_molar": 18.774305383700884,
"formula_full": "Nd8 Mg4 Se16",
"formula_reduced": "Nd2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -154.53012833,
"energy_per_atom": -5.518933154642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.97812833,
"band_gap": 2.0479000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.621000Z",
"spacegroup": 62
},
{
"id": "mp-1093803",
"created_at": "2022-09-04T14:48:04.619068Z",
"structure_string": "Ti2 Mo1 Ru1\n1.0\n-4.375652 5.340793 7.713705\n4.375652 -5.340793 7.713705\n4.375652 5.340793 -7.713705\nTi Mo Ru\n2 1 1\ndirect\n0.000000 0.256593 0.256593 Ti\n0.000000 0.743407 0.743407 Ti\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mo",
"Ru"
],
"chemical_system": "Mo-Ru-Ti",
"density": 0.6741640071759089,
"density_atomic": 0.005547386860795769,
"volume": 721.0602217538876,
"volume_molar": 108.55815379596814,
"formula_full": "Ti2 Mo1 Ru1",
"formula_reduced": "Ti2MoRu",
"formula_anonymous": "ABC2",
"energy": -22.17587007,
"energy_per_atom": -5.5439675175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.17587007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.621000Z",
"spacegroup": 71
}
]
}