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=-energy_per_atom&page=10213",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10211",
"results": [
{
"id": "mp-1216470",
"created_at": "2022-09-04T14:44:27.502958Z",
"structure_string": "V5 Fe5 Si6\n1.0\n3.462091 -5.925382 0.000000\n3.462091 5.925382 0.000000\n0.000000 0.000000 4.723201\nV Fe Si\n5 5 6\ndirect\n0.992769 0.771136 0.000000 V\n0.771136 0.992769 0.000000 V\n0.769216 0.769216 0.500000 V\n0.995247 0.222682 0.500000 V\n0.222682 0.995247 0.500000 V\n0.672149 0.336106 0.250259 Fe\n0.336106 0.672149 0.250259 Fe\n0.336106 0.672149 0.749741 Fe\n0.672149 0.336106 0.749741 Fe\n0.241365 0.241365 0.000000 Fe\n0.582063 0.582063 0.000000 Si\n0.007845 0.404456 0.000000 Si\n0.404456 0.007845 0.000000 Si\n0.404730 0.404730 0.500000 Si\n0.002323 0.589622 0.500000 Si\n0.589622 0.002323 0.500000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-V",
"density": 6.0192235892684804,
"density_atomic": 0.0825655211298561,
"volume": 193.78549037237676,
"volume_molar": 7.293771876675485,
"formula_full": "V5 Fe5 Si6",
"formula_reduced": "V5Fe5Si6",
"formula_anonymous": "A5B5C6",
"energy": -127.46124004,
"energy_per_atom": -7.9663275025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.88724004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8115465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.081000Z",
"spacegroup": 38
},
{
"id": "mp-726892",
"created_at": "2022-09-04T14:42:50.997640Z",
"structure_string": "Al4 Si8 O24\n1.0\n4.572716 2.639677 0.000000\n-4.572716 2.639677 0.000000\n0.000000 1.473777 19.303067\nAl Si O\n4 8 24\ndirect\n0.177983 0.355379 0.500044 Al\n0.644621 0.822017 0.999956 Al\n0.822017 0.644621 0.499956 Al\n0.355379 0.177983 0.000044 Al\n0.099188 0.613918 0.641037 Si\n0.386082 0.900812 0.858963 Si\n0.900812 0.386082 0.358963 Si\n0.613918 0.099188 0.141037 Si\n0.443898 0.303853 0.641176 Si\n0.696147 0.556102 0.858824 Si\n0.556102 0.696147 0.358824 Si\n0.303853 0.443898 0.141176 Si\n0.087652 0.587081 0.556292 O\n0.412919 0.912348 0.943708 O\n0.912348 0.412919 0.443708 O\n0.587081 0.087652 0.056292 O\n0.484266 0.379910 0.556367 O\n0.620090 0.515734 0.943633 O\n0.515734 0.620090 0.443633 O\n0.379910 0.484266 0.056367 O\n0.890572 0.986956 0.545028 O\n0.013044 0.109428 0.954972 O\n0.109428 0.013044 0.454972 O\n0.986956 0.890572 0.045028 O\n0.282738 0.953566 0.660033 O\n0.046434 0.717262 0.839967 O\n0.717262 0.046434 0.339967 O\n0.953566 0.282738 0.160033 O\n0.762876 0.466175 0.673642 O\n0.533825 0.237124 0.826358 O\n0.237124 0.533825 0.326358 O\n0.466175 0.762876 0.173642 O\n0.246512 0.433862 0.673852 O\n0.566138 0.753488 0.826148 O\n0.753488 0.566138 0.326148 O\n0.433862 0.246512 0.173852 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.553536070038153,
"density_atomic": 0.07725403453402921,
"volume": 465.99507996106735,
"volume_molar": 7.795244347202785,
"formula_full": "Al4 Si8 O24",
"formula_reduced": "Al(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -286.78813061,
"energy_per_atom": -7.966336961388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.30013061,
"band_gap": 2.9224,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0344135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.377000Z",
"spacegroup": 15
},
{
"id": "mp-1044331",
"created_at": "2022-09-04T14:42:50.539576Z",
"structure_string": "Ba1 V4 Zn1 O8\n1.0\n2.745192 -4.754812 0.000000\n2.745192 4.754812 0.000000\n0.000000 0.000000 7.415800\nBa V Zn O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.743966 V\n0.666667 0.333333 0.743966 V\n0.333333 0.666667 0.256034 V\n0.666667 0.333333 0.256034 V\n0.000000 0.000000 0.500000 Zn\n0.316773 0.316773 0.677659 O\n0.683227 0.000000 0.677659 O\n0.000000 0.683227 0.677659 O\n0.683227 0.683227 0.322341 O\n0.000000 0.316773 0.322341 O\n0.316773 0.000000 0.322341 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"V",
"Zn",
"O"
],
"chemical_system": "Ba-O-V-Zn",
"density": 4.584589474129531,
"density_atomic": 0.07231592683626578,
"volume": 193.59497433667858,
"volume_molar": 8.327544184886186,
"formula_full": "Ba1 V4 Zn1 O8",
"formula_reduced": "BaV4ZnO8",
"formula_anonymous": "ABC4D8",
"energy": -111.52892945,
"energy_per_atom": -7.966352103571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.23292945,
"band_gap": 0.9247000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0007949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.218000Z",
"spacegroup": 162
},
{
"id": "mp-1223068",
"created_at": "2022-09-04T14:39:24.770085Z",
"structure_string": "Li14 Eu16 Si8 Cl14 O32\n1.0\n9.556573 0.000000 0.000000\n0.000000 8.562466 0.000000\n0.000000 1.768290 16.786390\nLi Eu Si Cl O\n14 16 8 14 32\ndirect\n0.320341 0.778789 0.736863 Li\n0.820076 0.220901 0.763236 Li\n0.179924 0.220901 0.263236 Li\n0.679659 0.778789 0.236863 Li\n0.252294 0.823265 0.875563 Li\n0.751324 0.179246 0.624132 Li\n0.248676 0.179246 0.124132 Li\n0.747706 0.823265 0.375563 Li\n0.152101 0.761709 0.017009 Li\n0.649851 0.235828 0.484878 Li\n0.350149 0.235828 0.984878 Li\n0.847899 0.761709 0.517009 Li\n0.232158 0.496168 0.978583 Li\n0.767842 0.496168 0.478583 Li\n0.493107 0.843842 0.058023 Eu\n0.995650 0.153220 0.442799 Eu\n0.004350 0.153220 0.942799 Eu\n0.506893 0.843842 0.558023 Eu\n0.964250 0.611462 0.711823 Eu\n0.467065 0.389895 0.787435 Eu\n0.532935 0.389895 0.287435 Eu\n0.035750 0.611462 0.211823 Eu\n0.856951 0.666099 0.966616 Eu\n0.357769 0.335354 0.533563 Eu\n0.642231 0.335354 0.033564 Eu\n0.143049 0.666099 0.466616 Eu\n0.627777 0.864406 0.802999 Eu\n0.127852 0.134166 0.696124 Eu\n0.872148 0.134166 0.196124 Eu\n0.372223 0.864406 0.302999 Eu\n0.452541 0.620873 0.922656 Si\n0.952246 0.378483 0.577065 Si\n0.047754 0.378483 0.077065 Si\n0.547459 0.620873 0.422656 Si\n0.500912 0.114977 0.671756 Si\n0.001340 0.884801 0.828362 Si\n0.998660 0.884801 0.328362 Si\n0.499088 0.114977 0.171756 Si\n0.271175 0.612891 0.633338 Cl\n0.771551 0.386900 0.866996 Cl\n0.228449 0.386900 0.366996 Cl\n0.728825 0.612891 0.133338 Cl\n0.749342 0.999543 0.000187 Cl\n0.250658 0.999543 0.500187 Cl\n0.149291 0.399643 0.824661 Cl\n0.649431 0.604330 0.678409 Cl\n0.350569 0.604330 0.178409 Cl\n0.850709 0.399643 0.324661 Cl\n0.889463 0.937657 0.614237 Cl\n0.389180 0.062113 0.885909 Cl\n0.610820 0.062113 0.385909 Cl\n0.110537 0.937657 0.114237 Cl\n0.941839 0.570057 0.555324 O\n0.439416 0.428509 0.941110 O\n0.560584 0.428509 0.441110 O\n0.058161 0.570057 0.055324 O\n0.633940 0.153241 0.728904 O\n0.134106 0.846613 0.771017 O\n0.865894 0.846613 0.271017 O\n0.366060 0.153241 0.228904 O\n0.325857 0.700109 0.972040 O\n0.828547 0.296589 0.526170 O\n0.171453 0.296589 0.026170 O\n0.674143 0.700109 0.472040 O\n0.871211 0.761741 0.820092 O\n0.370948 0.238310 0.679979 O\n0.629052 0.238310 0.179979 O\n0.128789 0.761741 0.320092 O\n0.428118 0.674572 0.827168 O\n0.927264 0.326871 0.672358 O\n0.072736 0.326871 0.172358 O\n0.571882 0.674572 0.327168 O\n0.602757 0.686729 0.951079 O\n0.104010 0.311562 0.550214 O\n0.895990 0.311562 0.050214 O\n0.397243 0.686729 0.451079 O\n0.054259 0.860301 0.922666 O\n0.553908 0.138784 0.577549 O\n0.446092 0.138784 0.077549 O\n0.945741 0.860301 0.422666 O\n0.546498 0.931324 0.192260 O\n0.045778 0.068529 0.307650 O\n0.954222 0.068529 0.807650 O\n0.453502 0.931324 0.692260 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"Eu",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-Eu-Li-O-Si",
"density": 4.547407910359626,
"density_atomic": 0.06115344613708742,
"volume": 1373.593890550298,
"volume_molar": 9.847590185678486,
"formula_full": "Li14 Eu16 Si8 Cl14 O32",
"formula_reduced": "Li7Eu8Si4Cl7O16",
"formula_anonymous": "A4B7C7D8E16",
"energy": -669.17646589,
"energy_per_atom": -7.966386498690476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -638.59646589,
"band_gap": 0.2913999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0572118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.185000Z",
"spacegroup": 7
},
{
"id": "mp-743603",
"created_at": "2022-09-04T14:46:56.152266Z",
"structure_string": "Li3 Ti3 Fe1 P6 O24\n1.0\n7.488635 -0.038550 4.368364\n2.467761 7.142317 4.388311\n-0.049811 -0.009990 8.714659\nLi Ti Fe P O\n3 3 1 6 24\ndirect\n0.269270 0.873588 0.663578 Li\n0.787055 0.200557 0.934966 Li\n0.943523 0.780112 0.199011 Li\n0.139690 0.145515 0.139259 Ti\n0.362894 0.367481 0.368514 Ti\n0.852158 0.856295 0.856121 Ti\n0.641183 0.635447 0.641437 Fe\n0.041702 0.751636 0.463354 P\n0.454955 0.038337 0.751224 P\n0.745878 0.461904 0.043898 P\n0.243068 0.541572 0.972855 P\n0.533343 0.978311 0.248577 P\n0.966891 0.250255 0.535612 P\n0.141280 0.283340 0.503645 O\n0.281409 0.513214 0.140752 O\n0.070411 0.913723 0.274746 O\n0.509898 0.150457 0.275873 O\n0.008545 0.799237 0.629435 O\n0.219765 0.579994 0.450958 O\n0.274906 0.075040 0.917850 O\n0.447071 0.219876 0.580925 O\n0.189962 0.379003 0.011156 O\n0.577696 0.452152 0.227015 O\n0.072042 0.729615 0.951461 O\n0.374000 0.016906 0.190367 O\n0.631945 0.987009 0.796158 O\n0.909087 0.274692 0.070027 O\n0.400414 0.575823 0.782101 O\n0.800163 0.629177 0.995637 O\n0.539201 0.801962 0.423213 O\n0.729181 0.946676 0.084686 O\n0.785684 0.415724 0.560038 O\n0.002413 0.194293 0.376881 O\n0.469908 0.878088 0.712959 O\n0.943339 0.081441 0.727401 O\n0.702388 0.481215 0.882344 O\n0.872682 0.715334 0.486966 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.799048022674219,
"density_atomic": 0.07893733659859907,
"volume": 468.72622759173066,
"volume_molar": 7.629014379624859,
"formula_full": "Li3 Ti3 Fe1 P6 O24",
"formula_reduced": "Li3Ti3Fe(PO4)6",
"formula_anonymous": "AB3C3D6E24",
"energy": -294.75782618999995,
"energy_per_atom": -7.9664277348648636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.01382619,
"band_gap": 2.4446000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9989568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.559000Z",
"spacegroup": 1
},
{
"id": "mp-14929",
"created_at": "2022-09-04T14:47:14.157660Z",
"structure_string": "K4 V12 P16 O68\n1.0\n7.980873 0.000000 0.000000\n0.000000 10.133574 0.000000\n0.000000 0.000000 16.630495\nK V P O\n4 12 16 68\ndirect\n0.994746 0.550206 0.821152 K\n0.505254 0.449794 0.321152 K\n0.005254 0.050206 0.678848 K\n0.494746 0.949794 0.178848 K\n0.209233 0.748056 0.993576 V\n0.713419 0.815787 0.347774 V\n0.786581 0.184213 0.847774 V\n0.286581 0.315787 0.152226 V\n0.213419 0.684213 0.652226 V\n0.709233 0.751944 0.006424 V\n0.790767 0.248056 0.506424 V\n0.290767 0.251944 0.493576 V\n0.712475 0.682611 0.653210 V\n0.212475 0.817389 0.346790 V\n0.287525 0.182611 0.846790 V\n0.787525 0.317389 0.153210 V\n0.309165 0.367012 0.685569 P\n0.190835 0.632988 0.185569 P\n0.690835 0.867012 0.814431 P\n0.809165 0.132988 0.314431 P\n0.305233 0.934719 0.534414 P\n0.805233 0.565281 0.465586 P\n0.694767 0.434719 0.965586 P\n0.194767 0.065281 0.034414 P\n0.309445 0.866165 0.815504 P\n0.809445 0.633835 0.184496 P\n0.690555 0.366165 0.684496 P\n0.190555 0.133835 0.315504 P\n0.307867 0.433247 0.967049 P\n0.807867 0.066753 0.032951 P\n0.692133 0.933247 0.532951 P\n0.192133 0.566753 0.467049 P\n0.501710 0.401756 0.977151 O\n0.001710 0.098244 0.022849 O\n0.498290 0.901756 0.522849 O\n0.998290 0.598244 0.477151 O\n0.500512 0.380326 0.712652 O\n0.000512 0.119674 0.287348 O\n0.499488 0.880326 0.787348 O\n0.999488 0.619674 0.212652 O\n0.246494 0.870222 0.612292 O\n0.746494 0.629778 0.387708 O\n0.753506 0.370222 0.887708 O\n0.253506 0.129778 0.112292 O\n0.228438 0.756238 0.767248 O\n0.728438 0.743762 0.232752 O\n0.771562 0.256238 0.732752 O\n0.271562 0.243762 0.267248 O\n0.274248 0.612293 0.544317 O\n0.774248 0.887707 0.455683 O\n0.725752 0.112293 0.955683 O\n0.225752 0.387707 0.044317 O\n0.229937 0.500709 0.701174 O\n0.729937 0.999291 0.298826 O\n0.770063 0.000709 0.798826 O\n0.270063 0.499291 0.201174 O\n0.017720 0.742135 0.960460 O\n0.317502 0.829493 0.905943 O\n0.682498 0.329493 0.594057 O\n0.182498 0.170507 0.405943 O\n0.290763 0.583457 0.952713 O\n0.790763 0.916543 0.047287 O\n0.709237 0.083457 0.547287 O\n0.209237 0.416543 0.452713 O\n0.994514 0.318101 0.162176 O\n0.494514 0.181899 0.837824 O\n0.005486 0.818101 0.337824 O\n0.505486 0.681899 0.662176 O\n0.732168 0.243865 0.264878 O\n0.232168 0.256135 0.735122 O\n0.267832 0.743865 0.235122 O\n0.767832 0.756135 0.764878 O\n0.494254 0.316790 0.147934 O\n0.994254 0.183210 0.852066 O\n0.505746 0.816790 0.352066 O\n0.005746 0.683210 0.647934 O\n0.745458 0.134705 0.109140 O\n0.245458 0.365295 0.890860 O\n0.254542 0.634705 0.390860 O\n0.754542 0.865295 0.609140 O\n0.729778 0.498890 0.197769 O\n0.229778 0.001110 0.802231 O\n0.270222 0.998890 0.302231 O\n0.770222 0.501110 0.697769 O\n0.780960 0.388585 0.041034 O\n0.280960 0.111415 0.958966 O\n0.219040 0.888585 0.458966 O\n0.719040 0.611415 0.541034 O\n0.309055 0.330819 0.595436 O\n0.809055 0.169181 0.404564 O\n0.690945 0.830819 0.904564 O\n0.190945 0.669181 0.095436 O\n0.287691 0.085747 0.548044 O\n0.787691 0.414253 0.451956 O\n0.712309 0.585747 0.951956 O\n0.212309 0.914253 0.048044 O\n0.482280 0.257865 0.460460 O\n0.982280 0.242135 0.539540 O\n0.517720 0.757865 0.039540 O\n0.817502 0.670507 0.094057 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"K",
"V",
"P",
"O"
],
"chemical_system": "K-O-P-V",
"density": 2.9028600732316923,
"density_atomic": 0.07435013831951014,
"volume": 1344.9874103833256,
"volume_molar": 8.099703505756274,
"formula_full": "K4 V12 P16 O68",
"formula_reduced": "KV3P4O17",
"formula_anonymous": "AB3C4D17",
"energy": -796.6462192299999,
"energy_per_atom": -7.966462192299999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -729.53021923,
"band_gap": 1.3954,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.863000Z",
"spacegroup": 19
},
{
"id": "mp-771652",
"created_at": "2022-09-04T14:44:10.351676Z",
"structure_string": "Ti8 Sb8 O28\n1.0\n5.677502 0.000000 0.000000\n0.000000 7.764410 0.000000\n0.000000 1.788025 13.142955\nTi Sb O\n8 8 28\ndirect\n0.241690 0.935817 0.313515 Ti\n0.754880 0.971621 0.122628 Ti\n0.745349 0.597154 0.663442 Ti\n0.265457 0.534042 0.885859 Ti\n0.765457 0.465958 0.114141 Ti\n0.245349 0.402846 0.336558 Ti\n0.254880 0.028379 0.877372 Ti\n0.741690 0.064183 0.686485 Ti\n0.721092 0.800140 0.925599 Sb\n0.244635 0.865451 0.565040 Sb\n0.248502 0.665913 0.135143 Sb\n0.665996 0.652755 0.396804 Sb\n0.165996 0.347245 0.603196 Sb\n0.748502 0.334087 0.864857 Sb\n0.744635 0.134549 0.434960 Sb\n0.221092 0.199860 0.074401 Sb\n0.503695 0.969568 0.201362 O\n0.526664 0.917257 0.413853 O\n0.713225 0.822940 0.692890 O\n0.360016 0.775384 0.892146 O\n0.060401 0.880067 0.434640 O\n0.101510 0.985700 0.013009 O\n0.006669 0.901565 0.219315 O\n0.045134 0.624464 0.604767 O\n0.990235 0.544534 0.817893 O\n0.342178 0.666297 0.322753 O\n0.753067 0.726645 0.084065 O\n0.562955 0.606989 0.546531 O\n0.628633 0.485561 0.976423 O\n0.516358 0.499051 0.780794 O\n0.016358 0.500949 0.219206 O\n0.128633 0.514439 0.023577 O\n0.062955 0.393011 0.453469 O\n0.253067 0.273355 0.915935 O\n0.842178 0.333703 0.677247 O\n0.490235 0.455466 0.182107 O\n0.545134 0.375536 0.395233 O\n0.506669 0.098435 0.780685 O\n0.601510 0.014300 0.986991 O\n0.560401 0.119933 0.565360 O\n0.860016 0.224616 0.107854 O\n0.213225 0.177060 0.307110 O\n0.026664 0.082743 0.586147 O\n0.003695 0.030432 0.798638 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ti",
"Sb",
"O"
],
"chemical_system": "O-Sb-Ti",
"density": 5.173296072055938,
"density_atomic": 0.0759440754651336,
"volume": 579.3737000617076,
"volume_molar": 7.929704487303692,
"formula_full": "Ti8 Sb8 O28",
"formula_reduced": "Ti2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -350.52490418,
"energy_per_atom": -7.966475095000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.28890418,
"band_gap": 1.8340000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.748000Z",
"spacegroup": 4
},
{
"id": "mp-1209310",
"created_at": "2022-09-04T14:46:06.347914Z",
"structure_string": "Pr2 Si4 Ir6\n1.0\n-2.820208 3.633920 4.908358\n2.820208 -3.633920 4.908358\n2.820208 3.633920 -4.908358\nPr Si Ir\n2 4 6\ndirect\n0.250000 0.970711 0.720711 Pr\n0.750000 0.029289 0.279289 Pr\n0.079332 0.280605 0.201273 Si\n0.920668 0.719395 0.798727 Si\n0.420668 0.621941 0.201273 Si\n0.579332 0.378059 0.798727 Si\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.280799 0.000000 0.280799 Ir\n0.719201 0.000000 0.719201 Ir\n0.219201 0.500000 0.719201 Ir\n0.780799 0.500000 0.280799 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Si",
"Ir"
],
"chemical_system": "Ir-Pr-Si",
"density": 12.77072661183914,
"density_atomic": 0.05963874846250286,
"volume": 201.21146585671318,
"volume_molar": 10.097698082625508,
"formula_full": "Pr2 Si4 Ir6",
"formula_reduced": "PrSi2Ir3",
"formula_anonymous": "AB2C3",
"energy": -95.59773116,
"energy_per_atom": -7.9664775966666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.59773116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.918000Z",
"spacegroup": 74
},
{
"id": "mp-555286",
"created_at": "2022-09-04T14:40:56.635538Z",
"structure_string": "Cs1 Nb1 P2 O8\n1.0\n2.658881 4.417056 0.000000\n-2.658881 4.417056 0.000000\n0.000000 0.518283 8.979929\nCs Nb P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Nb\n0.643748 0.643748 0.692216 P\n0.356252 0.356252 0.307784 P\n0.215686 0.686255 0.351498 O\n0.211255 0.211255 0.417909 O\n0.321182 0.321182 0.147519 O\n0.686255 0.215686 0.351498 O\n0.678818 0.678818 0.852481 O\n0.788745 0.788745 0.582091 O\n0.313745 0.784314 0.648502 O\n0.784314 0.313745 0.648502 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Nb",
"P",
"O"
],
"chemical_system": "Cs-Nb-O-P",
"density": 3.2730407312031415,
"density_atomic": 0.056891389567082534,
"volume": 210.9282281785436,
"volume_molar": 10.585329002904901,
"formula_full": "Cs1 Nb1 P2 O8",
"formula_reduced": "CsNb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -95.59813034,
"energy_per_atom": -7.966510861666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.10213034,
"band_gap": 2.5389,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.04e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.427000Z",
"spacegroup": 12
},
{
"id": "mp-771821",
"created_at": "2022-09-04T14:46:02.836953Z",
"structure_string": "Li4 Nb4 Co4 O16\n1.0\n6.095082 0.000000 0.000000\n0.000000 6.095082 0.000000\n0.000000 0.000000 8.661360\nLi Nb Co O\n4 4 4 16\ndirect\n0.000000 0.238102 0.000000 Li\n0.000000 0.761898 0.500000 Li\n0.238102 0.000000 0.250000 Li\n0.761898 0.000000 0.750000 Li\n0.251757 0.251757 0.625000 Nb\n0.251757 0.748243 0.875000 Nb\n0.748243 0.251757 0.375000 Nb\n0.748243 0.748243 0.125000 Nb\n0.247038 0.500000 0.250000 Co\n0.500000 0.247038 0.000000 Co\n0.500000 0.752962 0.500000 Co\n0.752962 0.500000 0.750000 Co\n0.002682 0.256001 0.254497 O\n0.002682 0.743999 0.245503 O\n0.256001 0.002682 0.995503 O\n0.256001 0.997318 0.504497 O\n0.255487 0.498457 0.006300 O\n0.255487 0.501543 0.493700 O\n0.498457 0.255487 0.243700 O\n0.498457 0.744513 0.256300 O\n0.501543 0.255487 0.756300 O\n0.501543 0.744513 0.743700 O\n0.744513 0.501543 0.506300 O\n0.744513 0.498457 0.993700 O\n0.743999 0.002682 0.004497 O\n0.743999 0.997318 0.495503 O\n0.997318 0.256001 0.745503 O\n0.997318 0.743999 0.754497 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Li-Nb-O",
"density": 4.598715420222367,
"density_atomic": 0.08701874907509452,
"volume": 321.76973695446776,
"volume_molar": 6.920509458028495,
"formula_full": "Li4 Nb4 Co4 O16",
"formula_reduced": "LiNbCoO4",
"formula_anonymous": "ABCD4",
"energy": -223.06389315,
"energy_per_atom": -7.9665676125000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.51989315,
"band_gap": 1.9463000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.074000Z",
"spacegroup": 95
},
{
"id": "mp-6174",
"created_at": "2022-09-04T14:42:14.796701Z",
"structure_string": "Mg4 Al8 Si10 O36\n1.0\n4.915120 -8.633584 0.000000\n4.915120 8.633584 0.000000\n0.000000 0.000000 9.440160\nMg Al Si O\n4 8 10 36\ndirect\n0.337469 0.662531 0.250000 Mg\n0.662531 0.337469 0.250000 Mg\n0.662531 0.337469 0.750000 Mg\n0.337469 0.662531 0.750000 Mg\n0.000000 0.500000 0.249924 Al\n0.500000 0.000000 0.250076 Al\n0.500000 0.000000 0.749924 Al\n0.000000 0.500000 0.750076 Al\n0.257615 0.358387 0.500000 Al\n0.742385 0.641613 0.500000 Al\n0.358387 0.257615 0.000000 Al\n0.641613 0.742385 0.000000 Al\n0.113488 0.729109 0.500000 Si\n0.886512 0.270891 0.500000 Si\n0.270891 0.886512 0.000000 Si\n0.729109 0.113488 0.000000 Si\n0.500000 0.500000 0.750000 Si\n0.500000 0.500000 0.250000 Si\n0.898461 0.627906 0.000000 Si\n0.101539 0.372094 0.000000 Si\n0.627906 0.898461 0.500000 Si\n0.372094 0.101539 0.500000 Si\n0.353793 0.478727 0.348938 O\n0.136589 0.483457 0.858195 O\n0.483457 0.136589 0.358195 O\n0.516543 0.863411 0.358195 O\n0.243006 0.914582 0.500000 O\n0.756994 0.085418 0.500000 O\n0.914582 0.243006 0.000000 O\n0.085418 0.756994 0.000000 O\n0.291905 0.205022 0.500000 O\n0.708095 0.794978 0.500000 O\n0.205022 0.291905 0.000000 O\n0.794978 0.708095 0.000000 O\n0.063193 0.307155 0.500000 O\n0.936807 0.692845 0.500000 O\n0.307155 0.063193 0.000000 O\n0.692845 0.936807 0.000000 O\n0.516543 0.863411 0.641805 O\n0.483457 0.136589 0.641805 O\n0.649901 0.144150 0.141512 O\n0.136589 0.483457 0.141805 O\n0.144150 0.649901 0.358488 O\n0.855850 0.350099 0.358488 O\n0.350099 0.855850 0.858488 O\n0.649901 0.144150 0.858488 O\n0.855850 0.350099 0.641512 O\n0.144150 0.649901 0.641512 O\n0.521273 0.646207 0.151062 O\n0.478727 0.353793 0.151062 O\n0.646207 0.521273 0.348938 O\n0.350099 0.855850 0.141512 O\n0.478727 0.353793 0.848938 O\n0.521273 0.646207 0.848938 O\n0.353793 0.478727 0.651062 O\n0.646207 0.521273 0.651062 O\n0.863411 0.516543 0.141805 O\n0.863411 0.516543 0.858195 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mg-O-Si",
"density": 2.4247410371781166,
"density_atomic": 0.07239247062420262,
"volume": 801.1882934771554,
"volume_molar": 8.31873910100624,
"formula_full": "Mg4 Al8 Si10 O36",
"formula_reduced": "Mg2Al4Si5O18",
"formula_anonymous": "A2B4C5D18",
"energy": -462.06159832,
"energy_per_atom": -7.9665792813793095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.32959832,
"band_gap": 4.8175,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.764000Z",
"spacegroup": 66
},
{
"id": "mp-758019",
"created_at": "2022-09-04T14:39:07.277999Z",
"structure_string": "Li4 P8 W4 O28\n1.0\n8.298821 0.000000 0.000000\n0.000000 7.374563 0.000000\n0.000000 3.525058 9.230458\nLi P W O\n4 8 4 28\ndirect\n0.521840 0.701393 0.773187 Li\n0.978160 0.701393 0.273187 Li\n0.021840 0.298607 0.726813 Li\n0.478160 0.298607 0.226813 Li\n0.742823 0.917428 0.958215 P\n0.757177 0.917428 0.458215 P\n0.283653 0.666261 0.549666 P\n0.783653 0.333739 0.950334 P\n0.216347 0.666261 0.049666 P\n0.716347 0.333739 0.450334 P\n0.242823 0.082572 0.541785 P\n0.257177 0.082572 0.041785 P\n0.998759 0.744078 0.748542 W\n0.501241 0.744078 0.248542 W\n0.498759 0.255922 0.751458 W\n0.001241 0.255922 0.251458 W\n0.587362 0.955343 0.866107 O\n0.872270 0.814586 0.906338 O\n0.912638 0.955343 0.366107 O\n0.325028 0.873102 0.566282 O\n0.209129 0.683881 0.891398 O\n0.781518 0.814444 0.620911 O\n0.627730 0.814586 0.406338 O\n0.112216 0.605783 0.608618 O\n0.174972 0.873102 0.066282 O\n0.290871 0.683881 0.391398 O\n0.916669 0.451633 0.849753 O\n0.718482 0.814444 0.120911 O\n0.416669 0.548367 0.650247 O\n0.612216 0.394217 0.891382 O\n0.387784 0.605783 0.108618 O\n0.583331 0.451633 0.349753 O\n0.281518 0.185556 0.879089 O\n0.083331 0.548367 0.150247 O\n0.709129 0.316119 0.608602 O\n0.825028 0.126898 0.933718 O\n0.887784 0.394217 0.391382 O\n0.372270 0.185414 0.593662 O\n0.218482 0.185556 0.379089 O\n0.790871 0.316119 0.108602 O\n0.674972 0.126898 0.433718 O\n0.087362 0.044657 0.633893 O\n0.127730 0.185414 0.093662 O\n0.412638 0.044657 0.133893 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.288425590478969,
"density_atomic": 0.07788910949885734,
"volume": 564.9056753004153,
"volume_molar": 7.731685210868082,
"formula_full": "Li4 P8 W4 O28",
"formula_reduced": "LiP2WO7",
"formula_anonymous": "ABC2D7",
"energy": -350.53349048,
"energy_per_atom": -7.966670238181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.54549048,
"band_gap": 3.504,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0016239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.873000Z",
"spacegroup": 14
}
]
}