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_gap_direct&page=37",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=35",
"results": [
{
"id": "mp-29377",
"created_at": "2022-09-04T14:39:15.239783Z",
"structure_string": "K40 Ga8 Se32\n1.0\n12.782463 0.000000 0.000000\n0.000000 13.047158 0.000000\n0.000000 0.000000 15.909009\nK Ga Se\n40 8 32\ndirect\n0.054028 0.340011 0.278029 K\n0.554028 0.159989 0.721971 K\n0.945972 0.840011 0.221971 K\n0.445972 0.659989 0.778029 K\n0.945972 0.659989 0.721971 K\n0.445972 0.840011 0.278029 K\n0.054028 0.159989 0.778029 K\n0.554028 0.340011 0.221971 K\n0.386518 0.014141 0.058928 K\n0.886518 0.485859 0.941072 K\n0.613482 0.514141 0.441072 K\n0.113482 0.985859 0.558928 K\n0.613482 0.985859 0.941072 K\n0.113482 0.514141 0.058928 K\n0.386518 0.485859 0.558928 K\n0.886518 0.014141 0.441072 K\n0.058909 0.070384 0.109363 K\n0.558909 0.429616 0.890637 K\n0.941091 0.570384 0.390637 K\n0.441091 0.929616 0.609363 K\n0.941091 0.929616 0.890637 K\n0.441091 0.570384 0.109363 K\n0.058909 0.429616 0.609363 K\n0.558909 0.070384 0.390637 K\n0.179555 0.647494 0.268377 K\n0.679555 0.852506 0.731623 K\n0.820445 0.147494 0.231623 K\n0.320445 0.352506 0.768377 K\n0.820445 0.352506 0.731623 K\n0.320445 0.147494 0.268377 K\n0.179555 0.852506 0.768377 K\n0.679555 0.647494 0.231623 K\n0.271878 0.788573 0.984604 K\n0.771878 0.711427 0.015396 K\n0.728122 0.288573 0.515396 K\n0.228122 0.211427 0.484604 K\n0.728122 0.211427 0.015396 K\n0.228122 0.288573 0.984604 K\n0.271878 0.711427 0.484604 K\n0.771878 0.788573 0.515396 K\n0.164639 0.934709 0.335643 Ga\n0.664639 0.565291 0.664357 Ga\n0.835361 0.434709 0.164357 Ga\n0.335361 0.065291 0.835643 Ga\n0.835361 0.065291 0.664357 Ga\n0.335361 0.434709 0.335643 Ga\n0.164639 0.565291 0.835643 Ga\n0.664639 0.934709 0.164357 Ga\n0.069999 0.098423 0.321905 Se\n0.569999 0.401577 0.678095 Se\n0.930001 0.598423 0.178095 Se\n0.430001 0.901577 0.821905 Se\n0.930001 0.901577 0.678095 Se\n0.430001 0.598423 0.321905 Se\n0.069999 0.401577 0.821905 Se\n0.569999 0.098423 0.178095 Se\n0.319204 0.965248 0.427162 Se\n0.819204 0.534752 0.572838 Se\n0.680796 0.465248 0.072838 Se\n0.180796 0.034752 0.927162 Se\n0.680796 0.034752 0.572838 Se\n0.180796 0.465248 0.427162 Se\n0.319204 0.534752 0.927162 Se\n0.819204 0.965248 0.072838 Se\n0.214085 0.884801 0.191219 Se\n0.714085 0.615199 0.808781 Se\n0.785915 0.384801 0.308781 Se\n0.285915 0.115199 0.691219 Se\n0.785915 0.115199 0.808781 Se\n0.285915 0.384801 0.191219 Se\n0.214085 0.615199 0.691219 Se\n0.714085 0.884801 0.308781 Se\n0.054384 0.808404 0.408851 Se\n0.554384 0.691596 0.591149 Se\n0.945616 0.308404 0.091149 Se\n0.445616 0.191596 0.908851 Se\n0.945616 0.191596 0.591149 Se\n0.445616 0.308404 0.408851 Se\n0.054384 0.691596 0.908851 Se\n0.554384 0.808404 0.091149 Se\n",
"nsites": 80,
"nelements": 3,
"elements": [
"K",
"Ga",
"Se"
],
"chemical_system": "Ga-K-Se",
"density": 2.9092588216770627,
"density_atomic": 0.030152018678911426,
"volume": 2653.2220231062893,
"volume_molar": 19.972595613347558,
"formula_full": "K40 Ga8 Se32",
"formula_reduced": "K5GaSe4",
"formula_anonymous": "AB4C5",
"energy": -282.95929563,
"energy_per_atom": -3.5369911953749997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.85529563,
"band_gap": 2.4449,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009923,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.705000Z",
"spacegroup": 61
},
{
"id": "mp-1210323",
"created_at": "2022-09-04T14:39:15.274427Z",
"structure_string": "Na2 Al10 Fe2 P8 H20 O48\n1.0\n0.000000 -5.098526 0.000000\n-11.814994 2.549264 4.540256\n-0.003902 0.000000 -13.650708\nNa Al Fe P H O\n2 10 2 8 20 48\ndirect\n0.853562 0.000000 0.750000 Na\n0.146438 0.000000 0.250000 Na\n0.635614 0.718293 0.650080 Al\n0.364386 0.281707 0.349920 Al\n0.917320 0.281707 0.849920 Al\n0.082680 0.718293 0.150080 Al\n0.828862 0.696463 0.891528 Al\n0.171138 0.303537 0.108472 Al\n0.132399 0.303537 0.608472 Al\n0.867601 0.696463 0.391528 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.356740 0.161767 0.894612 P\n0.643260 0.838233 0.105388 P\n0.194973 0.838233 0.605388 P\n0.805027 0.161767 0.394612 P\n0.482724 0.430944 0.826546 P\n0.517276 0.569056 0.173454 P\n0.051780 0.569056 0.673454 P\n0.948220 0.430944 0.326546 P\n0.429681 0.708002 0.803740 H\n0.570319 0.291998 0.196260 H\n0.721679 0.291998 0.696260 H\n0.278321 0.708002 0.303740 H\n0.548419 0.309384 0.522286 H\n0.451581 0.690616 0.477714 H\n0.239035 0.690616 0.977714 H\n0.760965 0.309384 0.022286 H\n0.304524 0.153032 0.627823 H\n0.695476 0.846968 0.372177 H\n0.151493 0.846968 0.872177 H\n0.848507 0.153032 0.127823 H\n0.534794 0.991943 0.905102 H\n0.465206 0.008057 0.094898 H\n0.542850 0.008057 0.594898 H\n0.457150 0.991943 0.405102 H\n0.646809 0.871151 0.860215 H\n0.353191 0.128849 0.139785 H\n0.775658 0.128849 0.639785 H\n0.224342 0.871151 0.360215 H\n0.212041 0.415945 0.878160 O\n0.787959 0.584055 0.121840 O\n0.796096 0.584055 0.621840 O\n0.203904 0.415945 0.378160 O\n0.590048 0.554806 0.842868 O\n0.409952 0.445194 0.157132 O\n0.035243 0.445194 0.657132 O\n0.964757 0.554806 0.342868 O\n0.463216 0.839885 0.658545 O\n0.536784 0.160115 0.341455 O\n0.623331 0.160115 0.841455 O\n0.376669 0.839885 0.158545 O\n0.618300 0.741980 0.796413 O\n0.381700 0.258020 0.203587 O\n0.876321 0.258020 0.703587 O\n0.123679 0.741980 0.296413 O\n0.245295 0.042388 0.901751 O\n0.754705 0.957612 0.098249 O\n0.202907 0.957612 0.598249 O\n0.797093 0.042388 0.401751 O\n0.800225 0.850026 0.433244 O\n0.199775 0.149974 0.566756 O\n0.950199 0.149974 0.066756 O\n0.049801 0.850026 0.933244 O\n0.692160 0.390052 0.879559 O\n0.307840 0.609948 0.120441 O\n0.302107 0.609948 0.620441 O\n0.697893 0.390052 0.379559 O\n0.697176 0.957914 0.897832 O\n0.302824 0.042086 0.102168 O\n0.739262 0.042086 0.602168 O\n0.260738 0.957914 0.397832 O\n0.431520 0.351526 0.709791 O\n0.568480 0.648474 0.290209 O\n0.079994 0.648474 0.790209 O\n0.920006 0.351526 0.209791 O\n0.147569 0.183480 0.826030 O\n0.852431 0.816520 0.173970 O\n0.964089 0.816520 0.673970 O\n0.035911 0.183480 0.326030 O\n0.592540 0.748015 0.993953 O\n0.407460 0.251985 0.006047 O\n0.844525 0.251985 0.506047 O\n0.155475 0.748015 0.493953 O\n0.619586 0.669102 0.493521 O\n0.380414 0.330898 0.506479 O\n0.950483 0.330898 0.006479 O\n0.049517 0.669102 0.993521 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"Na",
"Al",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Al-Fe-H-Na-O-P",
"density": 2.9548307859051803,
"density_atomic": 0.10943632148151422,
"volume": 822.3960635884736,
"volume_molar": 5.5028720615552205,
"formula_full": "Na2 Al10 Fe2 P8 H20 O48",
"formula_reduced": "NaAl5FeP4(H5O12)2",
"formula_anonymous": "ABC4D5E10F24",
"energy": -624.295312,
"energy_per_atom": -6.936614577777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.807312,
"band_gap": 4.577999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.780000Z",
"spacegroup": 15
},
{
"id": "mp-1041401",
"created_at": "2022-09-04T14:39:15.433027Z",
"structure_string": "Mg4 Cu8 W8 O32\n1.0\n8.658390 0.000000 0.000000\n0.000000 6.676839 0.000000\n0.000000 0.446076 12.678522\nMg Cu W O\n4 8 8 32\ndirect\n0.838101 0.889949 0.052594 Mg\n0.161899 0.110051 0.947406 Mg\n0.338101 0.110051 0.447406 Mg\n0.661899 0.889949 0.552594 Mg\n0.814975 0.230122 0.866518 Cu\n0.948039 0.624395 0.617554 Cu\n0.051961 0.375605 0.382446 Cu\n0.185025 0.769878 0.133482 Cu\n0.685025 0.230122 0.366518 Cu\n0.551961 0.624395 0.117554 Cu\n0.314975 0.769878 0.633482 Cu\n0.448039 0.375605 0.882446 Cu\n0.543874 0.902585 0.844417 W\n0.956126 0.902585 0.344417 W\n0.921782 0.387773 0.129696 W\n0.043874 0.097415 0.655583 W\n0.078218 0.612227 0.870304 W\n0.421782 0.612227 0.370304 W\n0.578218 0.387773 0.629696 W\n0.456126 0.097415 0.155583 W\n0.765392 0.955859 0.403570 O\n0.987304 0.340301 0.602431 O\n0.431955 0.821266 0.464111 O\n0.931955 0.178734 0.035889 O\n0.734608 0.955859 0.903570 O\n0.234608 0.044141 0.596430 O\n0.891391 0.920971 0.613821 O\n0.111203 0.494756 0.135974 O\n0.388797 0.494756 0.635974 O\n0.128730 0.701713 0.736638 O\n0.628730 0.298287 0.763362 O\n0.888797 0.505244 0.864026 O\n0.108609 0.079029 0.386179 O\n0.449004 0.118689 0.298605 O\n0.707458 0.589293 0.582910 O\n0.792542 0.589293 0.082910 O\n0.949004 0.881311 0.201395 O\n0.611203 0.505244 0.364026 O\n0.550996 0.881311 0.701395 O\n0.568045 0.178734 0.535889 O\n0.512696 0.340301 0.102431 O\n0.871270 0.298287 0.263362 O\n0.265392 0.044141 0.096430 O\n0.608609 0.920971 0.113821 O\n0.068045 0.821266 0.964111 O\n0.207458 0.410707 0.917090 O\n0.012696 0.659699 0.397569 O\n0.487304 0.659699 0.897569 O\n0.391391 0.079029 0.886179 O\n0.292542 0.410707 0.417090 O\n0.371270 0.701713 0.236638 O\n0.050996 0.118689 0.798605 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Mg-O-W",
"density": 5.863881077117895,
"density_atomic": 0.07094579621263315,
"volume": 732.9539278712117,
"volume_molar": 8.488368700452547,
"formula_full": "Mg4 Cu8 W8 O32",
"formula_reduced": "MgCu2(WO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -397.22897403,
"energy_per_atom": -7.639018731346154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.74097403,
"band_gap": 1.3334999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.789000Z",
"spacegroup": 14
},
{
"id": "mp-1539667",
"created_at": "2022-09-04T14:39:15.546071Z",
"structure_string": "Cs2 Pb2 Cl6\n1.0\n5.810999 0.000000 0.000000\n0.000000 7.970349 7.970349\n0.000000 0.002149 7.968200\nCs Pb Cl\n2 2 6\ndirect\n0.500000 0.492587 0.500000 Cs\n0.500000 0.994287 0.500000 Cs\n0.000000 0.992645 0.000255 Pb\n0.000000 0.492901 0.999745 Pb\n0.000000 0.183483 0.118688 Cl\n0.500000 0.492175 0.000857 Cl\n0.500000 0.993032 0.999143 Cl\n0.000000 0.301362 0.500000 Cl\n0.000000 0.683356 0.500000 Cl\n0.000000 0.802171 0.881312 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Pb",
"Cl"
],
"chemical_system": "Cl-Cs-Pb",
"density": 4.018784855809509,
"density_atomic": 0.02710371227900749,
"volume": 368.95314918706737,
"volume_molar": 22.218877982497993,
"formula_full": "Cs2 Pb2 Cl6",
"formula_reduced": "CsPbCl3",
"formula_anonymous": "ABC3",
"energy": -39.20044919,
"energy_per_atom": -3.920044919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.51644919,
"band_gap": 2.7365000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.032000Z",
"spacegroup": 127
},
{
"id": "mp-1246099",
"created_at": "2022-09-04T14:39:15.463102Z",
"structure_string": "Ca12 In8 N16\n1.0\n5.996384 0.000000 0.000000\n0.000000 11.118972 0.000000\n0.000000 0.000000 9.067885\nCa In N\n12 8 16\ndirect\n0.611999 0.161397 0.404955 Ca\n0.888001 0.838603 0.404955 Ca\n0.611999 0.338603 0.095045 Ca\n0.888001 0.661397 0.095045 Ca\n0.388001 0.838603 0.595045 Ca\n0.111999 0.161397 0.595045 Ca\n0.388001 0.661397 0.904955 Ca\n0.111999 0.338603 0.904955 Ca\n0.750000 0.500000 0.401679 Ca\n0.750000 0.000000 0.098321 Ca\n0.250000 0.500000 0.598321 Ca\n0.250000 0.000000 0.901679 Ca\n0.750000 0.500000 0.749889 In\n0.750000 0.000000 0.750111 In\n0.250000 0.500000 0.250111 In\n0.250000 0.000000 0.249889 In\n0.649752 0.250000 0.750000 In\n0.850248 0.750000 0.750000 In\n0.350248 0.750000 0.250000 In\n0.149752 0.250000 0.250000 In\n0.926062 0.358979 0.625943 N\n0.573938 0.641021 0.625943 N\n0.926062 0.141021 0.874057 N\n0.573938 0.858979 0.874057 N\n0.073938 0.641021 0.374057 N\n0.426062 0.358979 0.374057 N\n0.073938 0.858979 0.125943 N\n0.426062 0.141021 0.125943 N\n0.475748 0.399365 0.853242 N\n0.024252 0.600635 0.853242 N\n0.475748 0.100635 0.646758 N\n0.024252 0.899365 0.646758 N\n0.524252 0.600635 0.146758 N\n0.975748 0.399365 0.146758 N\n0.524252 0.899365 0.353242 N\n0.975748 0.100635 0.353242 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"In",
"N"
],
"chemical_system": "Ca-In-N",
"density": 4.4592789376520585,
"density_atomic": 0.059544605707489796,
"volume": 604.5887712624782,
"volume_molar": 10.11366300682802,
"formula_full": "Ca12 In8 N16",
"formula_reduced": "Ca3(InN2)2",
"formula_anonymous": "A2B3C4",
"energy": -198.01748231000005,
"energy_per_atom": -5.500485619722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.24148231,
"band_gap": 0.8331999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.954000Z",
"spacegroup": 52
},
{
"id": "mp-1517190",
"created_at": "2022-09-04T14:39:06.631256Z",
"structure_string": "Eu2 Y1 Sb1 O6\n1.0\n-0.000000 -4.193838 -4.193838\n4.193838 0.000000 -4.193838\n4.193838 -4.193838 -0.000000\nEu Y Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Sb\n0.762818 0.237182 0.237182 O\n0.237182 0.762818 0.762818 O\n0.762818 0.237182 0.762818 O\n0.237182 0.762818 0.237182 O\n0.762818 0.762818 0.237182 O\n0.237182 0.237182 0.762818 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Y",
"Sb",
"O"
],
"chemical_system": "Eu-O-Sb-Y",
"density": 6.8728048973272395,
"density_atomic": 0.06778522670813224,
"volume": 147.52477030220354,
"volume_molar": 8.884149323465374,
"formula_full": "Eu2 Y1 Sb1 O6",
"formula_reduced": "Eu2YSbO6",
"formula_anonymous": "ABC2D6",
"energy": -90.65125677,
"energy_per_atom": -9.065125677000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.52925677,
"band_gap": 0.2538999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.590000Z",
"spacegroup": 225
},
{
"id": "mp-29743",
"created_at": "2022-09-04T14:39:15.512338Z",
"structure_string": "Sr20 U12 O56\n1.0\n11.215305 0.000000 0.000000\n0.000000 11.333565 0.000000\n0.000000 0.000000 11.334541\nSr U O\n20 12 56\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.257135 0.261537 0.019784 Sr\n0.757135 0.238463 0.980216 Sr\n0.742865 0.761537 0.480216 Sr\n0.242865 0.738463 0.519784 Sr\n0.742865 0.738463 0.980216 Sr\n0.242865 0.761537 0.019784 Sr\n0.257135 0.238463 0.519784 Sr\n0.757135 0.261537 0.480216 Sr\n0.276070 0.504199 0.250651 Sr\n0.776070 0.995801 0.749349 Sr\n0.723930 0.004199 0.249349 Sr\n0.223930 0.495801 0.750651 Sr\n0.723930 0.495801 0.749349 Sr\n0.223930 0.004199 0.250651 Sr\n0.276070 0.995801 0.750651 Sr\n0.776070 0.504199 0.249349 Sr\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.001106 0.251620 0.243963 U\n0.501106 0.248380 0.756037 U\n0.998894 0.751620 0.256037 U\n0.498894 0.748380 0.743963 U\n0.998894 0.748380 0.756037 U\n0.498894 0.751620 0.243963 U\n0.001106 0.248380 0.743963 U\n0.501106 0.251620 0.256037 U\n0.159600 0.975010 0.932985 O\n0.659600 0.524990 0.067015 O\n0.840400 0.475010 0.567015 O\n0.340400 0.024990 0.432985 O\n0.840400 0.024990 0.067015 O\n0.340400 0.475010 0.932985 O\n0.159600 0.524990 0.432985 O\n0.659600 0.975010 0.567015 O\n0.082076 0.130677 0.111648 O\n0.582076 0.369323 0.888352 O\n0.917924 0.630677 0.388352 O\n0.417924 0.869323 0.611648 O\n0.917924 0.869323 0.888352 O\n0.417924 0.630677 0.111648 O\n0.082076 0.369323 0.611648 O\n0.582076 0.130677 0.388352 O\n0.067325 0.621678 0.628681 O\n0.567325 0.878322 0.371319 O\n0.932675 0.121678 0.871319 O\n0.432675 0.378322 0.128681 O\n0.932675 0.378322 0.371319 O\n0.432675 0.121678 0.628681 O\n0.067325 0.878322 0.128681 O\n0.567325 0.621678 0.871319 O\n0.112464 0.167867 0.362844 O\n0.612464 0.332133 0.637156 O\n0.887536 0.667867 0.137156 O\n0.387536 0.832133 0.862844 O\n0.887536 0.832133 0.637156 O\n0.387536 0.667867 0.362844 O\n0.112464 0.332133 0.862844 O\n0.612464 0.167867 0.137156 O\n0.112807 0.661012 0.871985 O\n0.612807 0.838988 0.128015 O\n0.887193 0.161012 0.628015 O\n0.387193 0.338988 0.371985 O\n0.887193 0.338988 0.128015 O\n0.387193 0.161012 0.871985 O\n0.112807 0.838988 0.371985 O\n0.612807 0.661012 0.628015 O\n0.875801 0.146517 0.321377 O\n0.375801 0.353483 0.678623 O\n0.124199 0.646517 0.178623 O\n0.624199 0.853483 0.821377 O\n0.124199 0.853483 0.678623 O\n0.624199 0.646517 0.321377 O\n0.875801 0.353483 0.821377 O\n0.375801 0.146517 0.178623 O\n0.875067 0.636161 0.827776 O\n0.375067 0.863839 0.172224 O\n0.124933 0.136161 0.672224 O\n0.624933 0.363839 0.327776 O\n0.124933 0.363839 0.172224 O\n0.624933 0.136161 0.827776 O\n0.875067 0.863839 0.327776 O\n0.375067 0.636161 0.672224 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Sr",
"U",
"O"
],
"chemical_system": "O-Sr-U",
"density": 6.344570645683303,
"density_atomic": 0.06108029219381772,
"volume": 1440.7265721775145,
"volume_molar": 9.85938433446056,
"formula_full": "Sr20 U12 O56",
"formula_reduced": "Sr5U3O14",
"formula_anonymous": "A3B5C14",
"energy": -765.8183368599999,
"energy_per_atom": -8.702481100681817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.34633686,
"band_gap": 2.0422,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.351000Z",
"spacegroup": 61
},
{
"id": "mp-28597",
"created_at": "2022-09-04T14:39:15.587166Z",
"structure_string": "Na40 In8 Te32\n1.0\n7.492579 0.000000 0.000000\n0.000000 17.797279 0.000000\n0.000000 0.000000 20.438448\nNa In Te\n40 8 32\ndirect\n0.674872 0.331157 0.003262 Na\n0.000000 0.750000 0.127520 Na\n0.834614 0.085638 0.617616 Na\n0.977223 0.991846 0.234734 Na\n0.326578 0.676821 0.257476 Na\n0.325128 0.168843 0.003262 Na\n0.674872 0.831157 0.996738 Na\n0.665386 0.085638 0.117616 Na\n0.174872 0.668843 0.496738 Na\n0.173422 0.676821 0.757476 Na\n0.165386 0.414362 0.617616 Na\n0.173422 0.176821 0.242524 Na\n0.500000 0.750000 0.627520 Na\n0.165386 0.914362 0.382384 Na\n0.326578 0.176821 0.742524 Na\n0.834614 0.585638 0.382384 Na\n0.334614 0.414362 0.117616 Na\n0.022777 0.008154 0.765266 Na\n0.522777 0.991846 0.734734 Na\n0.522777 0.491846 0.265266 Na\n0.665386 0.585638 0.882384 Na\n0.477223 0.008154 0.265266 Na\n0.000000 0.250000 0.872480 Na\n0.825128 0.331157 0.503262 Na\n0.022777 0.508154 0.234734 Na\n0.500000 0.000000 0.500000 Na\n0.325128 0.668843 0.996738 Na\n0.977223 0.491846 0.765266 Na\n0.334614 0.914362 0.882384 Na\n0.673422 0.323179 0.742524 Na\n0.825128 0.831157 0.496738 Na\n0.673422 0.823179 0.257476 Na\n0.826578 0.823179 0.757476 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.250000 0.372480 Na\n0.826578 0.323179 0.242524 Na\n0.174872 0.168843 0.503262 Na\n0.500000 0.500000 0.500000 Na\n0.477223 0.508154 0.734734 Na\n0.000000 0.500000 0.000000 Na\n0.637061 0.088095 0.878634 In\n0.862939 0.088095 0.378634 In\n0.137061 0.911905 0.621366 In\n0.137061 0.411905 0.378634 In\n0.362939 0.911905 0.121366 In\n0.862939 0.588095 0.621366 In\n0.362939 0.411905 0.878634 In\n0.637061 0.588095 0.121366 In\n0.260960 0.346753 0.258967 Te\n0.775228 0.661452 0.011262 Te\n0.224772 0.838548 0.011262 Te\n0.240047 0.564221 0.874587 Te\n0.759953 0.935779 0.874587 Te\n0.239040 0.846753 0.241033 Te\n0.724772 0.661452 0.511262 Te\n0.758861 0.913316 0.627573 Te\n0.740047 0.435779 0.625413 Te\n0.758861 0.413316 0.372427 Te\n0.240047 0.064221 0.125413 Te\n0.760960 0.653247 0.241033 Te\n0.739040 0.653247 0.741033 Te\n0.239040 0.346753 0.758967 Te\n0.759953 0.435779 0.125413 Te\n0.740047 0.935779 0.374587 Te\n0.275228 0.838548 0.511262 Te\n0.258861 0.586684 0.127573 Te\n0.259953 0.064221 0.625413 Te\n0.259953 0.564221 0.374587 Te\n0.775228 0.161452 0.988738 Te\n0.258861 0.086684 0.872427 Te\n0.724772 0.161452 0.488738 Te\n0.739040 0.153247 0.258967 Te\n0.241139 0.586684 0.627573 Te\n0.241139 0.086684 0.372427 Te\n0.260960 0.846753 0.741033 Te\n0.760960 0.153247 0.758967 Te\n0.741139 0.913316 0.127573 Te\n0.224772 0.338548 0.988738 Te\n0.741139 0.413316 0.872427 Te\n0.275228 0.338548 0.488738 Te\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"In",
"Te"
],
"chemical_system": "In-Na-Te",
"density": 3.607745210456372,
"density_atomic": 0.02935331350865577,
"volume": 2725.416330814217,
"volume_molar": 20.516050967207423,
"formula_full": "Na40 In8 Te32",
"formula_reduced": "Na5InTe4",
"formula_anonymous": "AB4C5",
"energy": -253.40191423,
"energy_per_atom": -3.167523927875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.89791423,
"band_gap": 1.2854,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1328968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.605000Z",
"spacegroup": 60
},
{
"id": "mp-850025",
"created_at": "2022-09-04T14:39:15.667877Z",
"structure_string": "Co24 P24 O96\n1.0\n5.191049 -8.991160 0.000000\n5.191049 8.991160 0.000000\n0.000000 0.000000 24.727893\nCo P O\n24 24 96\ndirect\n0.304930 0.114739 0.153552 Co\n0.148245 0.315155 0.316218 Co\n0.315155 0.166910 0.482884 Co\n0.190191 0.304930 0.986885 Co\n0.165260 0.367296 0.622458 Co\n0.367296 0.202035 0.789125 Co\n0.114739 0.809809 0.320218 Co\n0.797965 0.165260 0.455791 Co\n0.833090 0.148245 0.149551 Co\n0.653936 0.334419 0.344409 Co\n0.319517 0.653936 0.177742 Co\n0.334419 0.680483 0.511076 Co\n0.665581 0.319517 0.011076 Co\n0.680483 0.346064 0.677742 Co\n0.346064 0.665581 0.844409 Co\n0.166910 0.851755 0.649551 Co\n0.202035 0.834740 0.955791 Co\n0.885261 0.190191 0.820218 Co\n0.632704 0.797965 0.289125 Co\n0.834740 0.632704 0.122458 Co\n0.809809 0.695070 0.486885 Co\n0.684845 0.833090 0.982884 Co\n0.851755 0.684845 0.816218 Co\n0.695070 0.885261 0.653552 Co\n0.325373 0.115895 0.026807 P\n0.305188 0.144246 0.356774 P\n0.160943 0.305188 0.190107 P\n0.130968 0.345333 0.496088 P\n0.209478 0.325373 0.860141 P\n0.345333 0.214365 0.662755 P\n0.115895 0.790522 0.193474 P\n0.785635 0.130968 0.329422 P\n0.646323 0.318411 0.145220 P\n0.327912 0.646323 0.978554 P\n0.144246 0.839057 0.523440 P\n0.318411 0.672088 0.311887 P\n0.681589 0.327912 0.811887 P\n0.855754 0.160943 0.023440 P\n0.672088 0.353677 0.478554 P\n0.353677 0.681589 0.645220 P\n0.214365 0.869032 0.829422 P\n0.884105 0.209478 0.693474 P\n0.654667 0.785635 0.162755 P\n0.790522 0.674627 0.360141 P\n0.869032 0.654667 0.996088 P\n0.839057 0.694812 0.690107 P\n0.694812 0.855754 0.856774 P\n0.674627 0.884105 0.526807 P\n0.182246 0.012884 0.324170 O\n0.200742 0.992609 0.992230 O\n0.221713 0.049242 0.660962 O\n0.995346 0.264760 0.194755 O\n0.169362 0.182246 0.157503 O\n0.000029 0.308369 0.457016 O\n0.172471 0.221713 0.494295 O\n0.325409 0.056473 0.084457 O\n0.208133 0.200742 0.825564 O\n0.048078 0.296492 0.865315 O\n0.314721 0.091055 0.414575 O\n0.085755 0.361959 0.554658 O\n0.223666 0.314721 0.247909 O\n0.264760 0.269414 0.361422 O\n0.268936 0.325409 0.917790 O\n0.296492 0.248414 0.031982 O\n0.476171 0.163609 0.998432 O\n0.308369 0.308339 0.623683 O\n0.455923 0.202368 0.327335 O\n0.191819 0.510549 0.321850 O\n0.361959 0.276204 0.721325 O\n0.496084 0.230818 0.644304 O\n0.691661 0.000029 0.290349 O\n0.221950 0.493558 0.004289 O\n0.730586 0.995346 0.028089 O\n0.253555 0.455923 0.160668 O\n0.232819 0.531300 0.670003 O\n0.265266 0.496084 0.477637 O\n0.056473 0.731064 0.251124 O\n0.493558 0.271608 0.170956 O\n0.723796 0.085755 0.387992 O\n0.751586 0.048078 0.698649 O\n0.312562 0.476171 0.831766 O\n0.163609 0.687438 0.165099 O\n0.681270 0.191819 0.155183 O\n0.992609 0.791867 0.158897 O\n0.091055 0.776334 0.581242 O\n0.510549 0.318730 0.488516 O\n0.531300 0.298481 0.836669 O\n0.701519 0.232819 0.503336 O\n0.012884 0.830638 0.490836 O\n0.290678 0.643182 0.917517 O\n0.647496 0.290678 0.750850 O\n0.049242 0.827529 0.827629 O\n0.202368 0.746445 0.494001 O\n0.230818 0.734734 0.810970 O\n0.728392 0.221950 0.837623 O\n0.643182 0.352504 0.084184 O\n0.356818 0.647496 0.584184 O\n0.271608 0.778050 0.337623 O\n0.769182 0.265266 0.310970 O\n0.797632 0.253555 0.994001 O\n0.950758 0.172471 0.327629 O\n0.352504 0.709322 0.250850 O\n0.709322 0.356818 0.417517 O\n0.987116 0.169362 0.990836 O\n0.298481 0.767181 0.003336 O\n0.468700 0.701519 0.336669 O\n0.489451 0.681270 0.988516 O\n0.908945 0.223666 0.081242 O\n0.007391 0.208133 0.658897 O\n0.318730 0.808181 0.655183 O\n0.836391 0.312562 0.665099 O\n0.687438 0.523829 0.331766 O\n0.248414 0.951922 0.198649 O\n0.276204 0.914245 0.887992 O\n0.506442 0.728392 0.670956 O\n0.943527 0.268936 0.751124 O\n0.734734 0.503916 0.977637 O\n0.767181 0.468700 0.170003 O\n0.746445 0.544077 0.660668 O\n0.269414 0.004654 0.528089 O\n0.778050 0.506442 0.504289 O\n0.308339 0.999971 0.790349 O\n0.503916 0.769182 0.144304 O\n0.638041 0.723796 0.221325 O\n0.808181 0.489451 0.821850 O\n0.544077 0.797632 0.827335 O\n0.691631 0.691661 0.123683 O\n0.523829 0.836391 0.498432 O\n0.703508 0.751586 0.531982 O\n0.731064 0.674591 0.417790 O\n0.735240 0.730586 0.861422 O\n0.776334 0.685279 0.747909 O\n0.914245 0.638041 0.054658 O\n0.685279 0.908945 0.914575 O\n0.951922 0.703508 0.365315 O\n0.791867 0.799258 0.325564 O\n0.674591 0.943527 0.584457 O\n0.827529 0.778287 0.994295 O\n0.999971 0.691631 0.957016 O\n0.830638 0.817754 0.657503 O\n0.004654 0.735240 0.694755 O\n0.778287 0.950758 0.160962 O\n0.799258 0.007391 0.492230 O\n0.817754 0.987116 0.824170 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.657197623708058,
"density_atomic": 0.06238418836150795,
"volume": 2308.277205844844,
"volume_molar": 9.65331267131746,
"formula_full": "Co24 P24 O96",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -1073.64835946,
"energy_per_atom": -7.455891385138888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.38435946,
"band_gap": 1.0632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 95.9855152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.216000Z",
"spacegroup": 170
},
{
"id": "mp-1070",
"created_at": "2022-09-04T14:39:15.556549Z",
"structure_string": "Cd2 Se2\n1.0\n2.196975 -3.805273 0.000000\n2.196975 3.805273 0.000000\n0.000000 0.000000 7.170578\nCd Se\n2 2\ndirect\n0.666667 0.333333 0.499969 Cd\n0.333333 0.666667 0.999969 Cd\n0.666667 0.333333 0.875891 Se\n0.333333 0.666667 0.375891 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Se"
],
"chemical_system": "Cd-Se",
"density": 5.3010283248814725,
"density_atomic": 0.033362984732499004,
"volume": 119.89334983280395,
"volume_molar": 18.050365722026697,
"formula_full": "Cd2 Se2",
"formula_reduced": "CdSe",
"formula_anonymous": "AB",
"energy": -12.25541974,
"energy_per_atom": -3.063854935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.31141974,
"band_gap": 0.5724,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.651000Z",
"spacegroup": 186
},
{
"id": "mp-1028642",
"created_at": "2022-09-04T14:39:16.901978Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n1.644882 -2.849018 0.000000\n1.644882 2.849018 0.000000\n0.000000 0.000000 37.893927\nMo W Se S\n1 3 6 2\ndirect\n0.666667 0.333333 0.281799 Mo\n0.333333 0.666667 0.093893 W\n0.333333 0.666667 0.469667 W\n0.666667 0.333333 0.657535 W\n0.333333 0.666667 0.326299 Se\n0.333333 0.666667 0.702275 Se\n0.666667 0.333333 0.049191 Se\n0.666667 0.333333 0.138657 Se\n0.333333 0.666667 0.237315 Se\n0.333333 0.666667 0.612792 Se\n0.666667 0.333333 0.429022 S\n0.666667 0.333333 0.510305 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.541995265862785,
"density_atomic": 0.033787160511726894,
"volume": 355.1645009007201,
"volume_molar": 17.823755144827363,
"formula_full": "Mo1 W3 Se6 S2",
"formula_reduced": "MoW3(Se3S)2",
"formula_anonymous": "AB2C3D6",
"energy": -90.49851586,
"energy_per_atom": -7.541542988333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.66051586,
"band_gap": 0.6557000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.571000Z",
"spacegroup": 156
},
{
"id": "mp-1356833",
"created_at": "2022-09-04T14:39:19.628970Z",
"structure_string": "Al10 Fe6 O24\n1.0\n2.890315 4.986009 0.000000\n-2.890315 4.986009 0.000000\n0.000000 0.042483 13.880146\nAl Fe O\n10 6 24\ndirect\n0.004204 0.004204 0.620443 Al\n0.672745 0.672745 0.294969 Al\n0.329682 0.329682 0.953041 Al\n0.658664 0.658664 0.657368 Al\n0.341336 0.341336 0.342632 Al\n0.167886 0.167886 0.164137 Al\n0.832114 0.832114 0.835863 Al\n0.995796 0.995796 0.379557 Al\n0.670318 0.670318 0.046959 Al\n0.327255 0.327255 0.705031 Al\n0.000000 0.500000 0.500000 Fe\n0.676454 0.168458 0.161214 Fe\n0.323546 0.831542 0.838786 Fe\n0.500000 0.000000 0.500000 Fe\n0.168458 0.676454 0.161214 Fe\n0.831542 0.323546 0.838786 Fe\n0.827070 0.827070 0.584071 O\n0.494809 0.494809 0.255495 O\n0.164375 0.164375 0.909884 O\n0.677904 0.677904 0.421993 O\n0.329652 0.329652 0.084466 O\n0.990149 0.990149 0.753805 O\n0.846710 0.347765 0.588495 O\n0.481166 0.025964 0.249654 O\n0.154234 0.658698 0.905936 O\n0.347765 0.846710 0.588495 O\n0.025964 0.481166 0.249654 O\n0.658698 0.154234 0.905936 O\n0.652235 0.153290 0.411505 O\n0.341302 0.845766 0.094064 O\n0.974036 0.518834 0.750346 O\n0.153290 0.652235 0.411505 O\n0.845766 0.341302 0.094064 O\n0.518834 0.974036 0.750346 O\n0.322096 0.322096 0.578007 O\n0.009851 0.009851 0.246195 O\n0.670348 0.670348 0.915534 O\n0.172930 0.172930 0.415929 O\n0.835625 0.835625 0.090116 O\n0.505191 0.505191 0.744505 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.104558664983901,
"density_atomic": 0.09998566201942476,
"volume": 400.05736014658765,
"volume_molar": 6.023004337191914,
"formula_full": "Al10 Fe6 O24",
"formula_reduced": "Al5(FeO4)3",
"formula_anonymous": "A3B5C12",
"energy": -314.29493683,
"energy_per_atom": -7.857373420749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.27093683,
"band_gap": 0.9984000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0014364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.863000Z",
"spacegroup": 12
}
]
}