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=volume&page=10255",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10253",
"results": [
{
"id": "mp-9737",
"created_at": "2022-09-04T14:39:38.492370Z",
"structure_string": "Ba8 Sm8 Zn6 Pt2 O30\n1.0\n5.910352 -10.237030 0.000000\n5.910352 10.237030 0.000000\n0.000000 0.000000 6.799502\nBa Sm Zn Pt O\n8 8 6 2 30\ndirect\n0.345377 0.172689 0.157187 Ba\n0.172689 0.345377 0.657187 Ba\n0.172689 0.827311 0.657187 Ba\n0.827311 0.172689 0.157187 Ba\n0.654623 0.827311 0.657187 Ba\n0.827311 0.654623 0.157187 Ba\n0.333333 0.666667 0.336494 Ba\n0.666667 0.333333 0.836494 Ba\n0.000000 0.000000 0.341583 Sm\n0.522603 0.477397 0.497770 Sm\n0.477397 0.954794 0.997770 Sm\n0.522603 0.045206 0.497770 Sm\n0.954794 0.477397 0.497770 Sm\n0.000000 0.000000 0.841583 Sm\n0.045206 0.522603 0.997770 Sm\n0.477397 0.522603 0.997770 Sm\n0.657442 0.828721 0.174398 Zn\n0.828721 0.657442 0.674398 Zn\n0.828721 0.171279 0.674398 Zn\n0.171279 0.828721 0.174398 Zn\n0.171279 0.342558 0.174398 Zn\n0.342558 0.171279 0.674398 Zn\n0.333333 0.666667 0.814473 Pt\n0.666667 0.333333 0.314473 Pt\n0.834617 0.917309 0.070543 O\n0.917309 0.834617 0.570543 O\n0.917309 0.082691 0.570543 O\n0.082691 0.917309 0.070543 O\n0.082691 0.165383 0.070543 O\n0.165383 0.082691 0.570543 O\n0.604183 0.660509 0.299181 O\n0.339491 0.943674 0.299181 O\n0.056326 0.395817 0.299181 O\n0.943674 0.604183 0.799181 O\n0.395817 0.339491 0.799181 O\n0.660509 0.056326 0.799181 O\n0.604183 0.943674 0.299181 O\n0.660509 0.604183 0.799181 O\n0.943674 0.339491 0.799181 O\n0.056326 0.660509 0.299181 O\n0.339491 0.395817 0.299181 O\n0.395817 0.056326 0.799181 O\n0.497971 0.748985 0.988030 O\n0.748985 0.497971 0.488030 O\n0.748985 0.251015 0.488030 O\n0.251015 0.748985 0.988030 O\n0.251015 0.502029 0.988030 O\n0.502029 0.251015 0.488030 O\n0.835305 0.417653 0.155405 O\n0.417653 0.835305 0.655405 O\n0.417653 0.582347 0.655405 O\n0.582347 0.417653 0.155405 O\n0.582347 0.164695 0.155405 O\n0.164695 0.582347 0.655405 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"Sm",
"Zn",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Sm-Zn",
"density": 7.192908802570919,
"density_atomic": 0.06562953626683596,
"volume": 822.8002675570845,
"volume_molar": 9.175961164063747,
"formula_full": "Ba8 Sm8 Zn6 Pt2 O30",
"formula_reduced": "Ba4Sm4Zn3PtO15",
"formula_anonymous": "AB3C4D4E15",
"energy": -374.12397209,
"energy_per_atom": -6.92822170537037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.51397209,
"band_gap": 2.4891000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.434000Z",
"spacegroup": 186
},
{
"id": "mp-977371",
"created_at": "2022-09-04T14:41:20.957487Z",
"structure_string": "P2 W8 Cl22\n1.0\n5.021214 -7.110090 0.000000\n5.021214 7.110090 0.000000\n0.000000 0.000000 11.523839\nP W Cl\n2 8 22\ndirect\n0.675836 0.324164 0.250000 P\n0.324164 0.675836 0.750000 P\n0.644661 0.094902 0.372148 W\n0.094902 0.644661 0.627852 W\n0.355339 0.905098 0.627852 W\n0.905098 0.355339 0.372148 W\n0.644661 0.094902 0.127852 W\n0.094902 0.644661 0.872148 W\n0.355339 0.905098 0.872148 W\n0.905098 0.355339 0.127852 W\n0.870012 0.129988 0.993920 Cl\n0.129988 0.870012 0.006080 Cl\n0.480292 0.178748 0.986543 Cl\n0.178748 0.480292 0.013457 Cl\n0.519708 0.821252 0.013457 Cl\n0.821252 0.519708 0.986543 Cl\n0.870012 0.129988 0.506080 Cl\n0.129988 0.870012 0.493920 Cl\n0.480292 0.178748 0.513457 Cl\n0.178748 0.480292 0.486543 Cl\n0.519708 0.821252 0.486543 Cl\n0.821252 0.519708 0.513457 Cl\n0.754990 0.931219 0.250000 Cl\n0.931219 0.754990 0.750000 Cl\n0.245010 0.068781 0.750000 Cl\n0.068781 0.245010 0.250000 Cl\n0.532103 0.467897 0.250000 Cl\n0.467897 0.532103 0.750000 Cl\n0.394911 0.989056 0.250000 Cl\n0.989056 0.394911 0.750000 Cl\n0.605089 0.010944 0.750000 Cl\n0.010944 0.605089 0.250000 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"P",
"W",
"Cl"
],
"chemical_system": "Cl-P-W",
"density": 4.667076369022135,
"density_atomic": 0.03889009207895062,
"volume": 822.8316851252738,
"volume_molar": 15.485025717538742,
"formula_full": "P2 W8 Cl22",
"formula_reduced": "PW4Cl11",
"formula_anonymous": "AB4C11",
"energy": -193.64551519,
"energy_per_atom": -6.0514223496875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.13751519,
"band_gap": 0.3659000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.925000Z",
"spacegroup": 63
},
{
"id": "mp-850888",
"created_at": "2022-09-04T14:47:09.378796Z",
"structure_string": "Li3 V6 P12 H6 O48\n1.0\n7.741418 0.000000 0.000000\n0.015577 7.895093 0.000000\n2.051032 0.008068 13.462817\nLi V P H O\n3 6 12 6 48\ndirect\n0.709281 0.130109 0.147790 Li\n0.128192 0.633832 0.517983 Li\n0.789643 0.630792 0.852635 Li\n0.832833 0.507232 0.167670 V\n0.324759 0.993903 0.166989 V\n0.509484 0.492294 0.496709 V\n0.000367 0.005828 0.501485 V\n0.668209 0.007896 0.829903 V\n0.174198 0.496809 0.834927 V\n0.720398 0.849366 0.045242 P\n0.223816 0.644229 0.047508 P\n0.948170 0.158017 0.289086 P\n0.886817 0.658127 0.378762 P\n0.443046 0.353299 0.283857 P\n0.389469 0.853372 0.381581 P\n0.610436 0.146027 0.619014 P\n0.551813 0.654706 0.710111 P\n0.113412 0.350332 0.621737 P\n0.058396 0.851936 0.715754 P\n0.778978 0.348968 0.954057 P\n0.278525 0.145100 0.953185 P\n0.495716 0.508334 0.003959 H\n0.667684 0.996815 0.334528 H\n0.168536 0.494167 0.331778 H\n0.827588 0.503530 0.668170 H\n0.335223 0.000238 0.665549 H\n0.006807 0.008820 0.995942 H\n0.875052 0.958959 0.062572 O\n0.796080 0.328842 0.065799 O\n0.727100 0.672811 0.091187 O\n0.554590 0.947283 0.099283 O\n0.386802 0.545970 0.063312 O\n0.942686 0.331430 0.239751 O\n0.297019 0.160804 0.064978 O\n0.865040 0.674068 0.268880 O\n0.233033 0.826122 0.094017 O\n0.785814 0.058797 0.271746 O\n0.057749 0.558767 0.100127 O\n0.607213 0.447852 0.233475 O\n0.446756 0.174970 0.234630 O\n0.973868 0.173721 0.398184 O\n0.365622 0.839821 0.268990 O\n0.275264 0.446913 0.273315 O\n0.889915 0.830912 0.428023 O\n0.114752 0.058557 0.234672 O\n0.717538 0.558715 0.430119 O\n0.556320 0.947044 0.392376 O\n0.464867 0.337967 0.396704 O\n0.386400 0.673733 0.429460 O\n0.955268 0.459597 0.607630 O\n0.224652 0.945523 0.434821 O\n0.777860 0.059177 0.565631 O\n0.047070 0.556790 0.397070 O\n0.602159 0.326979 0.568111 O\n0.532922 0.660269 0.598567 O\n0.447211 0.051121 0.603338 O\n0.275156 0.447900 0.565792 O\n0.889259 0.943967 0.765528 O\n0.104268 0.171943 0.581525 O\n0.714535 0.552827 0.727782 O\n0.634751 0.174856 0.727722 O\n0.038732 0.825673 0.604552 O\n0.560065 0.829600 0.754886 O\n0.386489 0.558528 0.764628 O\n0.945682 0.447942 0.902241 O\n0.222634 0.946485 0.729310 O\n0.773481 0.173580 0.907877 O\n0.136686 0.341408 0.734119 O\n0.700397 0.828827 0.934132 O\n0.052595 0.674303 0.769545 O\n0.624878 0.460200 0.936699 O\n0.443745 0.059993 0.898173 O\n0.267631 0.327829 0.908248 O\n0.207192 0.662604 0.935679 O\n0.115392 0.046993 0.937744 O\n",
"nsites": 75,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9709484455204413,
"density_atomic": 0.09114808587896138,
"volume": 822.8368075616534,
"volume_molar": 6.606985436860413,
"formula_full": "Li3 V6 P12 H6 O48",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -563.14413157,
"energy_per_atom": -7.508588420933333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.96813157,
"band_gap": 1.0127000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3644796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.681000Z",
"spacegroup": 1
},
{
"id": "mp-1181168",
"created_at": "2022-09-04T14:42:42.681507Z",
"structure_string": "K8 P8 H16 O32\n1.0\n7.304337 0.000000 -0.253520\n0.000000 14.956282 0.000000\n0.040885 0.000000 7.530666\nK P H O\n8 8 16 32\ndirect\n0.342929 0.710389 0.282308 K\n0.657071 0.210389 0.717692 K\n0.213829 0.903465 0.630198 K\n0.786171 0.403465 0.369802 K\n0.361213 0.199334 0.226292 K\n0.638787 0.699334 0.773708 K\n0.069598 0.434616 0.850732 K\n0.930402 0.934616 0.149268 K\n0.132133 0.687086 0.773236 P\n0.867867 0.187086 0.226764 P\n0.407553 0.945655 0.146245 P\n0.592447 0.445655 0.853755 P\n0.172684 0.175802 0.734971 P\n0.827316 0.675802 0.265029 P\n0.282673 0.437707 0.366803 P\n0.717327 0.937707 0.633197 P\n0.332928 0.591663 0.887202 H\n0.667072 0.091663 0.112798 H\n0.983919 0.608858 0.559403 H\n0.016081 0.108858 0.440597 H\n0.555332 0.878736 0.927784 H\n0.444668 0.378736 0.072216 H\n0.297628 0.044300 0.939608 H\n0.702372 0.544300 0.060392 H\n0.021554 0.246554 0.958566 H\n0.978446 0.746554 0.041434 H\n0.234119 0.295548 0.563616 H\n0.765881 0.795548 0.436384 H\n0.418227 0.520890 0.578513 H\n0.581773 0.020890 0.421487 H\n0.068526 0.531621 0.268070 H\n0.931474 0.031621 0.731930 H\n0.244991 0.638452 0.932596 O\n0.755009 0.138452 0.067404 O\n0.004206 0.608393 0.695362 O\n0.995794 0.108393 0.304638 O\n0.256014 0.723550 0.634678 O\n0.743986 0.223550 0.365322 O\n0.010322 0.755797 0.864332 O\n0.989678 0.255797 0.135668 O\n0.533783 0.870431 0.062308 O\n0.466217 0.370431 0.937692 O\n0.278492 0.979597 0.984451 O\n0.721508 0.479597 0.015549 O\n0.528349 0.024523 0.212299 O\n0.471651 0.524523 0.787701 O\n0.292752 0.902416 0.284831 O\n0.707248 0.402416 0.715169 O\n0.039139 0.246941 0.815732 O\n0.960861 0.746941 0.184268 O\n0.277917 0.230194 0.587113 O\n0.722083 0.730194 0.412887 O\n0.061296 0.101055 0.641076 O\n0.938704 0.601055 0.358924 O\n0.310954 0.140342 0.872963 O\n0.689046 0.640342 0.127037 O\n0.388763 0.523015 0.445395 O\n0.611237 0.023015 0.554605 O\n0.145947 0.480440 0.220524 O\n0.854053 0.980440 0.779476 O\n0.411986 0.377418 0.267163 O\n0.588014 0.877418 0.732837 O\n0.178415 0.391062 0.513160 O\n0.821585 0.891062 0.486840 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.197006843673711,
"density_atomic": 0.07777863407625561,
"volume": 822.8480836684945,
"volume_molar": 7.742667162418642,
"formula_full": "K8 P8 H16 O32",
"formula_reduced": "KP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -404.90440224,
"energy_per_atom": -6.326631285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.92040224,
"band_gap": 5.2889,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.72e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.653000Z",
"spacegroup": 4
},
{
"id": "mp-1201107",
"created_at": "2022-09-04T14:46:30.803597Z",
"structure_string": "Zn2 B20 H52 O16\n1.0\n0.000000 -6.908729 0.000000\n-6.588888 -3.454365 0.000000\n-1.653679 -3.454365 -18.077648\nZn B H O\n2 20 52 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.346075 0.619972 0.345255 B\n0.311302 0.880028 0.154745 B\n0.653925 0.380028 0.654745 B\n0.688698 0.119972 0.845255 B\n0.200892 0.630423 0.278423 B\n0.109738 0.869577 0.221577 B\n0.799108 0.369577 0.721577 B\n0.890262 0.130423 0.778423 B\n0.501692 0.535267 0.263746 B\n0.300705 0.964733 0.236254 B\n0.498308 0.464733 0.736254 B\n0.699295 0.035267 0.763746 B\n0.469199 0.764869 0.298950 B\n0.533019 0.735131 0.201050 B\n0.530801 0.235131 0.701050 B\n0.466981 0.264869 0.798950 B\n0.341746 0.641183 0.186578 B\n0.169507 0.858817 0.313422 B\n0.658254 0.358817 0.813422 B\n0.830493 0.141183 0.686578 B\n0.570551 0.711207 0.056471 H\n0.338229 0.788793 0.443529 H\n0.429449 0.288793 0.943529 H\n0.661771 0.211207 0.556471 H\n0.553213 0.746847 0.970946 H\n0.271006 0.753153 0.529054 H\n0.446787 0.253153 0.029054 H\n0.728994 0.246847 0.470946 H\n0.897477 0.805262 0.417432 H\n0.120171 0.694738 0.082568 H\n0.102523 0.194738 0.582568 H\n0.879829 0.305262 0.917432 H\n0.807091 0.640942 0.443086 H\n0.891119 0.859058 0.056914 H\n0.192909 0.359058 0.556914 H\n0.108881 0.140942 0.943086 H\n0.416900 0.274513 0.372411 H\n0.063823 0.225487 0.127589 H\n0.583100 0.725487 0.627589 H\n0.936177 0.774513 0.872411 H\n0.458933 0.059946 0.351316 H\n0.870195 0.440054 0.148684 H\n0.541067 0.940054 0.648684 H\n0.129805 0.559946 0.851316 H\n0.730942 0.191488 0.086711 H\n0.009141 0.308512 0.413289 H\n0.269058 0.808512 0.913289 H\n0.990859 0.691488 0.586711 H\n0.600852 0.071602 0.129967 H\n0.802420 0.428398 0.370033 H\n0.399148 0.928398 0.870033 H\n0.197580 0.571602 0.629967 H\n0.356804 0.536737 0.406957 H\n0.300498 0.963263 0.093043 H\n0.643196 0.463263 0.593043 H\n0.699502 0.036737 0.906957 H\n0.087640 0.543843 0.289886 H\n0.921369 0.956157 0.210114 H\n0.912360 0.456157 0.710114 H\n0.078631 0.043843 0.789886 H\n0.651311 0.366255 0.262729 H\n0.280295 0.133745 0.237271 H\n0.348689 0.633745 0.737271 H\n0.719705 0.866255 0.762729 H\n0.591675 0.796326 0.327923 H\n0.715924 0.703674 0.172077 H\n0.408325 0.203674 0.672077 H\n0.284076 0.296326 0.827923 H\n0.358289 0.526316 0.144138 H\n0.028743 0.973684 0.355862 H\n0.641711 0.473684 0.855862 H\n0.971257 0.026316 0.644138 H\n0.656861 0.668996 0.008353 O\n0.334210 0.831004 0.491647 O\n0.343139 0.331004 0.991647 O\n0.665790 0.168996 0.508353 O\n0.802146 0.766805 0.456488 O\n0.025439 0.733195 0.043512 O\n0.197854 0.233195 0.543512 O\n0.974561 0.266805 0.956488 O\n0.401839 0.149721 0.391813 O\n0.943373 0.350279 0.108187 O\n0.598161 0.850279 0.608187 O\n0.056627 0.649721 0.891813 O\n0.661818 0.106880 0.080425 O\n0.849124 0.393120 0.419575 O\n0.338182 0.893120 0.919575 O\n0.150876 0.606880 0.580425 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Zn",
"B",
"H",
"O"
],
"chemical_system": "B-H-O-Zn",
"density": 1.322606579586619,
"density_atomic": 0.10936800769723784,
"volume": 822.909751169153,
"volume_molar": 5.5063092825746836,
"formula_full": "Zn2 B20 H52 O16",
"formula_reduced": "ZnB10(H13O4)2",
"formula_anonymous": "AB8C10D26",
"energy": -455.19250357,
"energy_per_atom": -5.057694484111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.20050357,
"band_gap": 4.006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0818866,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.408000Z",
"spacegroup": 15
},
{
"id": "mp-1194736",
"created_at": "2022-09-04T14:48:31.292441Z",
"structure_string": "Na10 Mn6 S8 O32 F8\n1.0\n-0.010283 -0.013886 9.106094\n6.341506 6.759796 -1.357578\n-7.035408 6.754993 0.256764\nNa Mn S O F\n10 6 8 32 8\ndirect\n0.000000 0.250000 0.750001 Na\n0.999999 0.750000 0.250000 Na\n0.018109 0.851308 0.886809 Na\n0.018110 0.351308 0.386809 Na\n0.981891 0.148693 0.113190 Na\n0.981890 0.648691 0.613188 Na\n0.339361 0.377156 0.116905 Na\n0.339364 0.877152 0.616904 Na\n0.660636 0.622846 0.883093 Na\n0.660637 0.122847 0.383094 Na\n0.000043 0.499961 0.000021 Mn\n0.357011 0.283738 0.555734 Mn\n0.642980 0.716258 0.444274 Mn\n0.999997 0.000034 0.499964 Mn\n0.357022 0.783743 0.055731 Mn\n0.642986 0.216245 0.944291 Mn\n0.298184 0.588954 0.366296 S\n0.298186 0.088954 0.866290 S\n0.701814 0.411045 0.633704 S\n0.701814 0.911046 0.133709 S\n0.280621 0.546533 0.798714 S\n0.280621 0.046546 0.298721 S\n0.719373 0.453461 0.201289 S\n0.719376 0.953456 0.701279 S\n0.217487 0.661984 0.729660 O\n0.217490 0.161977 0.229662 O\n0.782512 0.338019 0.270337 O\n0.782510 0.838024 0.770337 O\n0.315152 0.434558 0.392935 O\n0.315156 0.934551 0.892944 O\n0.684847 0.565443 0.607064 O\n0.684844 0.065450 0.107056 O\n0.337142 0.618326 0.218335 O\n0.337142 0.118318 0.718340 O\n0.662859 0.381674 0.781666 O\n0.662858 0.881683 0.281660 O\n0.599500 0.811706 0.047484 O\n0.599507 0.311701 0.547486 O\n0.400497 0.188295 0.952515 O\n0.400491 0.688300 0.452515 O\n0.349724 0.453776 0.704118 O\n0.349729 0.953762 0.204104 O\n0.650275 0.546225 0.295881 O\n0.650270 0.046238 0.795894 O\n0.154446 0.445505 0.873522 O\n0.154448 0.945497 0.373519 O\n0.845547 0.554502 0.126482 O\n0.845550 0.054504 0.626482 O\n0.388944 0.605552 0.904137 O\n0.388944 0.105543 0.404132 O\n0.611057 0.394450 0.095860 O\n0.611055 0.894458 0.595866 O\n0.141324 0.107808 0.898403 O\n0.141323 0.607814 0.398404 O\n0.858676 0.892192 0.101596 O\n0.858676 0.392187 0.601597 O\n0.918552 0.601265 0.859343 F\n0.918555 0.101257 0.359350 F\n0.081439 0.398744 0.140647 F\n0.081448 0.898737 0.640657 F\n0.121597 0.709756 0.047482 F\n0.121587 0.209755 0.547485 F\n0.878401 0.290244 0.952517 F\n0.878411 0.790245 0.452515 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Na",
"Mn",
"S",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-S",
"density": 2.9864606998208867,
"density_atomic": 0.07777174802165264,
"volume": 822.9209401617356,
"volume_molar": 7.7433527125086075,
"formula_full": "Na10 Mn6 S8 O32 F8",
"formula_reduced": "Na5Mn3S4(O4F)4",
"formula_anonymous": "A3B4C4D5E16",
"energy": -421.80205782,
"energy_per_atom": -6.5906571534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.11405782,
"band_gap": 1.7777,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:57.731000Z",
"spacegroup": 2
},
{
"id": "mp-1093589",
"created_at": "2022-09-04T14:45:30.582378Z",
"structure_string": "Zn1 Sb1 Ru2\n1.0\n-5.022262 5.383708 7.608898\n5.022262 -5.383708 7.608898\n5.022262 5.383708 -7.608898\nZn Sb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.257555 0.257555 Ru\n0.000000 0.742445 0.742445 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"Ru"
],
"chemical_system": "Ru-Sb-Zn",
"density": 0.7855628296683416,
"density_atomic": 0.004860683865743161,
"volume": 822.9294705197683,
"volume_molar": 123.89492767555788,
"formula_full": "Zn1 Sb1 Ru2",
"formula_reduced": "ZnSbRu2",
"formula_anonymous": "ABC2",
"energy": -13.00575927,
"energy_per_atom": -3.2514398175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.00575927,
"band_gap": 0.0113000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3810123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.884000Z",
"spacegroup": 71
},
{
"id": "mp-1209096",
"created_at": "2022-09-04T14:39:30.367061Z",
"structure_string": "Sc24 Cu4 Te8\n1.0\n3.815645 0.000000 0.000000\n0.000000 10.730005 0.000000\n0.000000 0.000000 20.100274\nSc Cu Te\n24 4 8\ndirect\n0.250000 0.749528 0.270411 Sc\n0.750000 0.250472 0.729589 Sc\n0.750000 0.249528 0.229589 Sc\n0.250000 0.750472 0.770411 Sc\n0.250000 0.610398 0.007190 Sc\n0.750000 0.389602 0.992810 Sc\n0.750000 0.110398 0.492810 Sc\n0.250000 0.889602 0.507190 Sc\n0.250000 0.380202 0.475644 Sc\n0.750000 0.619798 0.524356 Sc\n0.750000 0.880202 0.024356 Sc\n0.250000 0.119798 0.975644 Sc\n0.250000 0.040474 0.155104 Sc\n0.750000 0.959526 0.844896 Sc\n0.750000 0.540474 0.344896 Sc\n0.250000 0.459526 0.655104 Sc\n0.250000 0.066806 0.361678 Sc\n0.750000 0.933194 0.638322 Sc\n0.750000 0.566806 0.138322 Sc\n0.250000 0.433194 0.861678 Sc\n0.250000 0.322931 0.107200 Sc\n0.750000 0.677069 0.892800 Sc\n0.750000 0.822931 0.392800 Sc\n0.250000 0.177069 0.607200 Sc\n0.250000 0.643175 0.424536 Cu\n0.750000 0.356825 0.575464 Cu\n0.750000 0.143175 0.075464 Cu\n0.250000 0.856825 0.924536 Cu\n0.250000 0.773988 0.125639 Te\n0.750000 0.226012 0.874361 Te\n0.750000 0.273988 0.374361 Te\n0.250000 0.726012 0.625639 Te\n0.250000 0.465958 0.237148 Te\n0.750000 0.534042 0.762852 Te\n0.750000 0.965958 0.262852 Te\n0.250000 0.034042 0.737148 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"Te"
],
"chemical_system": "Cu-Sc-Te",
"density": 4.749763859935173,
"density_atomic": 0.0437454246580899,
"volume": 822.9432056351628,
"volume_molar": 13.766332838390486,
"formula_full": "Sc24 Cu4 Te8",
"formula_reduced": "Sc6CuTe2",
"formula_anonymous": "AB2C6",
"energy": -218.46646382,
"energy_per_atom": -6.068512883888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.09046382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4461241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.415000Z",
"spacegroup": 62
},
{
"id": "mp-8975",
"created_at": "2022-09-04T14:45:41.730097Z",
"structure_string": "Hg12 As8 O32\n1.0\n12.034530 0.000000 0.000000\n0.000000 6.676884 0.000000\n0.000000 1.684573 10.241901\nHg As O\n12 8 32\ndirect\n0.171149 0.089165 0.658018 Hg\n0.671149 0.410835 0.341982 Hg\n0.828851 0.910835 0.341982 Hg\n0.328851 0.589165 0.658018 Hg\n0.897934 0.675821 0.700960 Hg\n0.397934 0.824179 0.299040 Hg\n0.102066 0.324179 0.299040 Hg\n0.602066 0.175821 0.700960 Hg\n0.118982 0.830246 0.045566 Hg\n0.618982 0.669754 0.954434 Hg\n0.881018 0.169754 0.954434 Hg\n0.381018 0.330246 0.045566 Hg\n0.366956 0.906090 0.901875 As\n0.866956 0.593910 0.098125 As\n0.633044 0.093910 0.098125 As\n0.133044 0.406090 0.901875 As\n0.905220 0.198735 0.606024 As\n0.405220 0.301265 0.393976 As\n0.094780 0.801265 0.393976 As\n0.594780 0.698735 0.606024 As\n0.445606 0.119504 0.870492 O\n0.945606 0.380496 0.129508 O\n0.554394 0.880496 0.129508 O\n0.054394 0.619504 0.870492 O\n0.442136 0.680801 0.914023 O\n0.942136 0.819199 0.085977 O\n0.557864 0.319199 0.085977 O\n0.057864 0.180801 0.914023 O\n0.273179 0.869464 0.779644 O\n0.773179 0.630536 0.220356 O\n0.726821 0.130536 0.220356 O\n0.226821 0.369464 0.779644 O\n0.291024 0.915312 0.044436 O\n0.791024 0.584688 0.955564 O\n0.708976 0.084688 0.955564 O\n0.208976 0.415312 0.044436 O\n0.813677 0.181850 0.483830 O\n0.313677 0.318150 0.516170 O\n0.186323 0.818150 0.516170 O\n0.686323 0.681850 0.483830 O\n0.461306 0.761411 0.547193 O\n0.961306 0.738589 0.452807 O\n0.538694 0.238589 0.452807 O\n0.038694 0.261411 0.547193 O\n0.582690 0.480783 0.723262 O\n0.082690 0.019217 0.276738 O\n0.417310 0.519217 0.276738 O\n0.917310 0.980783 0.723262 O\n0.643093 0.867210 0.706345 O\n0.143093 0.632790 0.293655 O\n0.356907 0.132790 0.293655 O\n0.856907 0.367210 0.706345 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Hg",
"As",
"O"
],
"chemical_system": "As-Hg-O",
"density": 7.099290019846841,
"density_atomic": 0.06318584605770249,
"volume": 822.9691179969742,
"volume_molar": 9.530838210982362,
"formula_full": "Hg12 As8 O32",
"formula_reduced": "Hg3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -263.90168478,
"energy_per_atom": -5.0750323996153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.91768478,
"band_gap": 0.9869,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.773000Z",
"spacegroup": 14
},
{
"id": "mp-1201852",
"created_at": "2022-09-04T14:41:56.753571Z",
"structure_string": "Nb16 O40\n1.0\n1.895203 14.689766 0.000000\n-1.895203 14.689766 0.000000\n0.000000 10.387095 14.780521\nNb O\n16 40\ndirect\n0.060883 0.060883 0.898169 Nb\n0.939117 0.939117 0.101831 Nb\n0.660134 0.660134 0.898380 Nb\n0.339866 0.339866 0.101620 Nb\n0.794263 0.794263 0.900247 Nb\n0.205737 0.205737 0.099753 Nb\n0.924824 0.924824 0.903149 Nb\n0.075176 0.075176 0.096851 Nb\n0.023407 0.023407 0.626693 Nb\n0.976593 0.976593 0.373307 Nb\n0.155111 0.155111 0.627714 Nb\n0.844889 0.844889 0.372286 Nb\n0.753137 0.753137 0.634163 Nb\n0.246863 0.246863 0.365837 Nb\n0.889446 0.889446 0.633746 Nb\n0.110554 0.110554 0.366254 Nb\n0.574058 0.574058 0.912520 O\n0.425942 0.425942 0.087480 O\n0.131885 0.131885 0.923988 O\n0.868115 0.868115 0.076012 O\n0.273952 0.273952 0.937938 O\n0.726048 0.726048 0.062062 O\n0.410921 0.410921 0.946468 O\n0.589079 0.589079 0.053532 O\n0.515815 0.515815 0.657502 O\n0.484185 0.484185 0.342498 O\n0.669361 0.669361 0.640108 O\n0.330639 0.330639 0.359892 O\n0.229719 0.229719 0.642596 O\n0.770281 0.770281 0.357404 O\n0.371287 0.371287 0.643652 O\n0.628713 0.628713 0.356348 O\n0.718284 0.718284 0.908936 O\n0.281716 0.281716 0.091064 O\n0.854017 0.854017 0.917055 O\n0.145983 0.145983 0.082945 O\n0.985119 0.985119 0.938735 O\n0.014881 0.014881 0.061265 O\n0.102355 0.102355 0.776137 O\n0.897645 0.897645 0.223863 O\n0.694977 0.694977 0.776443 O\n0.305023 0.305023 0.223557 O\n0.837641 0.837641 0.777351 O\n0.162359 0.162359 0.222649 O\n0.972862 0.972862 0.783882 O\n0.027138 0.027138 0.216118 O\n0.090410 0.090410 0.634600 O\n0.909590 0.909590 0.365400 O\n0.809913 0.809913 0.644742 O\n0.190087 0.190087 0.355258 O\n0.953412 0.953412 0.636111 O\n0.046588 0.046588 0.363889 O\n0.070638 0.070638 0.497906 O\n0.929362 0.929362 0.502094 O\n0.204840 0.204840 0.498985 O\n0.795160 0.795160 0.501015 O\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Nb",
"O"
],
"chemical_system": "Nb-O",
"density": 4.290616083045181,
"density_atomic": 0.06804522830803152,
"volume": 822.9820281665542,
"volume_molar": 8.850202886730846,
"formula_full": "Nb16 O40",
"formula_reduced": "Nb2O5",
"formula_anonymous": "A2B5",
"energy": -529.14647234,
"energy_per_atom": -9.44904414892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.6664723399999,
"band_gap": 1.9717,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.147000Z",
"spacegroup": 12
},
{
"id": "mp-775484",
"created_at": "2022-09-04T14:39:43.251468Z",
"structure_string": "Ba6 Li2 Ti16 O39\n1.0\n5.906726 7.662750 0.000000\n-5.906726 7.662750 0.000000\n0.000000 1.396229 9.091765\nBa Li Ti O\n6 2 16 39\ndirect\n0.949111 0.949111 0.771522 Ba\n0.713741 0.392551 0.232138 Ba\n0.392551 0.713741 0.232138 Ba\n0.607449 0.286259 0.767862 Ba\n0.286259 0.607449 0.767862 Ba\n0.050889 0.050889 0.228478 Ba\n0.738568 0.738568 0.230688 Li\n0.261432 0.261432 0.769312 Li\n0.989787 0.667263 0.436597 Ti\n0.667263 0.989787 0.436597 Ti\n0.925795 0.588675 0.769659 Ti\n0.588675 0.925795 0.769659 Ti\n0.665649 0.665649 0.555809 Ti\n0.959699 0.282696 0.903225 Ti\n0.282696 0.959699 0.903225 Ti\n0.621898 0.621898 0.913717 Ti\n0.378102 0.378102 0.086283 Ti\n0.717304 0.040301 0.096775 Ti\n0.040301 0.717304 0.096775 Ti\n0.334351 0.334351 0.444191 Ti\n0.411325 0.074205 0.230341 Ti\n0.074205 0.411325 0.230341 Ti\n0.010213 0.332737 0.563403 Ti\n0.332737 0.010213 0.563403 Ti\n0.877081 0.877081 0.101572 O\n0.801619 0.801619 0.437486 O\n0.739424 0.739424 0.762295 O\n0.936301 0.592671 0.241521 O\n0.592671 0.936301 0.241521 O\n0.868315 0.534821 0.570084 O\n0.534821 0.868315 0.570084 O\n0.804651 0.468913 0.884655 O\n0.468913 0.804651 0.884655 O\n0.002055 0.335222 0.086389 O\n0.335222 0.002055 0.086389 O\n0.661828 0.661828 0.082088 O\n0.964922 0.300107 0.381795 O\n0.300107 0.964922 0.381795 O\n0.619896 0.619896 0.392037 O\n0.571534 0.571534 0.701385 O\n0.906787 0.237522 0.703017 O\n0.237522 0.906787 0.703017 O\n0.172132 0.827868 0.000000 O\n0.500000 0.500000 0.000000 O\n0.827868 0.172132 0.000000 O\n0.762478 0.093213 0.296983 O\n0.428466 0.428466 0.298615 O\n0.093213 0.762478 0.296983 O\n0.035078 0.699893 0.618205 O\n0.699893 0.035078 0.618205 O\n0.380104 0.380104 0.607963 O\n0.664778 0.997945 0.913611 O\n0.338172 0.338172 0.917912 O\n0.997945 0.664778 0.913611 O\n0.195349 0.531087 0.115345 O\n0.531087 0.195349 0.115345 O\n0.131685 0.465179 0.429916 O\n0.465179 0.131685 0.429916 O\n0.063699 0.407329 0.758479 O\n0.407329 0.063699 0.758479 O\n0.260576 0.260576 0.237705 O\n0.198381 0.198381 0.562514 O\n0.122919 0.122919 0.898428 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ti",
"O"
],
"chemical_system": "Ba-Li-O-Ti",
"density": 4.494637595424239,
"density_atomic": 0.07654747505440182,
"volume": 823.0186554844074,
"volume_molar": 7.867197129258806,
"formula_full": "Ba6 Li2 Ti16 O39",
"formula_reduced": "Ba6Li2Ti16O39",
"formula_anonymous": "A2B6C16D39",
"energy": -553.03175848,
"energy_per_atom": -8.778281880634921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.23875848,
"band_gap": 2.1144,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.329000Z",
"spacegroup": 12
},
{
"id": "mp-755684",
"created_at": "2022-09-04T14:46:06.100803Z",
"structure_string": "Sr2 Ca4 I12\n1.0\n7.563865 0.000000 0.000000\n0.000000 7.563865 0.000000\n0.000000 0.000000 14.385752\nSr Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.332895 Ca\n0.000000 0.000000 0.667105 Ca\n0.500000 0.500000 0.167105 Ca\n0.500000 0.500000 0.832895 Ca\n0.201468 0.798532 0.172265 I\n0.201468 0.798532 0.827735 I\n0.190899 0.809101 0.500000 I\n0.309101 0.309101 0.000000 I\n0.298532 0.298532 0.327735 I\n0.298532 0.298532 0.672265 I\n0.701468 0.701468 0.327735 I\n0.701468 0.701468 0.672265 I\n0.690899 0.690899 0.000000 I\n0.809101 0.190899 0.500000 I\n0.798532 0.201468 0.172265 I\n0.798532 0.201468 0.827735 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 3.7494667381080298,
"density_atomic": 0.021870182046654727,
"volume": 823.0384164887777,
"volume_molar": 27.535851083238473,
"formula_full": "Sr2 Ca4 I12",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
"energy": -63.52129111,
"energy_per_atom": -3.5289606172222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.97329111,
"band_gap": 3.5008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.490000Z",
"spacegroup": 136
}
]
}