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=nelements&page=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12191",
"results": [
{
"id": "mp-1196358",
"created_at": "2022-09-04T14:39:27.564721Z",
"structure_string": "P4 H120 Pt8 C40 I8 N4 Cl8\n1.0\n0.000000 -9.379853 0.000000\n-10.703903 0.000000 0.175461\n0.153260 0.000000 -25.575644\nP H Pt C I N Cl\n4 120 8 40 8 4 8\ndirect\n0.506891 0.657400 0.131295 P\n0.006891 0.342600 0.368705 P\n0.493109 0.342600 0.868705 P\n0.993109 0.657400 0.631295 P\n0.370677 0.576343 0.190938 H\n0.870677 0.423657 0.309062 H\n0.629323 0.423657 0.809062 H\n0.129323 0.576343 0.690938 H\n0.274315 0.998943 0.197363 H\n0.774315 0.001057 0.302637 H\n0.725685 0.001057 0.802637 H\n0.225685 0.998943 0.697363 H\n0.368368 0.918620 0.146101 H\n0.868368 0.081380 0.353899 H\n0.631632 0.081380 0.853899 H\n0.131632 0.918620 0.646101 H\n0.192075 0.975202 0.134735 H\n0.692075 0.024798 0.365265 H\n0.807925 0.024798 0.865265 H\n0.307925 0.975202 0.634735 H\n0.326004 0.881221 0.263072 H\n0.826004 0.118779 0.236928 H\n0.673996 0.118779 0.736928 H\n0.173996 0.881221 0.763072 H\n0.184435 0.791398 0.290171 H\n0.684434 0.208602 0.209829 H\n0.815566 0.208602 0.709829 H\n0.315565 0.791398 0.790171 H\n0.342013 0.713948 0.266909 H\n0.842013 0.286052 0.233091 H\n0.657987 0.286052 0.733091 H\n0.157987 0.713948 0.766909 H\n0.956692 0.823655 0.245499 H\n0.456692 0.176345 0.254501 H\n0.043308 0.176345 0.754501 H\n0.543308 0.823655 0.745499 H\n0.053804 0.963535 0.232382 H\n0.553804 0.036465 0.267618 H\n0.946196 0.036465 0.767618 H\n0.446196 0.963535 0.732382 H\n0.941842 0.894967 0.182790 H\n0.441842 0.105033 0.317210 H\n0.058158 0.105033 0.817210 H\n0.558158 0.894967 0.682790 H\n0.232694 0.348186 0.032895 H\n0.732694 0.651814 0.467105 H\n0.767306 0.651814 0.967105 H\n0.267306 0.348186 0.532895 H\n0.235939 0.511512 0.020021 H\n0.735939 0.488488 0.479979 H\n0.764061 0.488488 0.979979 H\n0.264061 0.511512 0.520021 H\n0.385763 0.438185 0.050880 H\n0.885763 0.561815 0.449120 H\n0.614237 0.561815 0.949120 H\n0.114237 0.438185 0.550880 H\n0.056539 0.274300 0.082884 H\n0.556539 0.725700 0.417116 H\n0.943461 0.725700 0.917116 H\n0.443461 0.274300 0.582884 H\n0.941288 0.355735 0.127869 H\n0.441288 0.644265 0.372131 H\n0.058712 0.644265 0.872131 H\n0.558712 0.355735 0.627869 H\n0.962817 0.410303 0.062238 H\n0.462817 0.589697 0.437762 H\n0.037183 0.589697 0.937762 H\n0.537183 0.410303 0.562238 H\n0.281692 0.247921 0.119361 H\n0.781692 0.752079 0.380638 H\n0.718308 0.752079 0.880638 H\n0.218308 0.247921 0.619362 H\n0.382686 0.349034 0.162501 H\n0.882686 0.650966 0.337499 H\n0.617314 0.650966 0.837499 H\n0.117314 0.349034 0.662501 H\n0.212464 0.290989 0.182418 H\n0.712464 0.709011 0.317582 H\n0.787536 0.709011 0.817582 H\n0.287536 0.290989 0.682418 H\n0.622800 0.710482 0.211830 H\n0.122800 0.289518 0.288170 H\n0.377200 0.289518 0.788170 H\n0.877200 0.710482 0.711830 H\n0.720405 0.764834 0.156923 H\n0.220405 0.235166 0.343077 H\n0.279595 0.235166 0.843077 H\n0.779595 0.764834 0.656923 H\n0.564544 0.848431 0.179115 H\n0.064544 0.151569 0.320885 H\n0.435456 0.151569 0.820885 H\n0.935456 0.848431 0.679115 H\n0.396495 0.692119 0.048623 H\n0.896495 0.307881 0.451377 H\n0.603505 0.307881 0.951377 H\n0.103505 0.692119 0.548623 H\n0.459149 0.834930 0.077621 H\n0.959149 0.165070 0.422379 H\n0.540851 0.165070 0.922379 H\n0.040851 0.834930 0.577621 H\n0.582907 0.730217 0.047276 H\n0.082907 0.269784 0.452724 H\n0.417093 0.269784 0.952724 H\n0.917093 0.730217 0.547276 H\n0.633060 0.474396 0.156447 H\n0.133060 0.525604 0.343553 H\n0.366940 0.525604 0.843553 H\n0.866940 0.474396 0.656447 H\n0.576757 0.461196 0.089407 H\n0.076757 0.538804 0.410593 H\n0.423243 0.538804 0.910593 H\n0.923243 0.461196 0.589407 H\n0.726367 0.557814 0.107348 H\n0.226367 0.442186 0.392652 H\n0.273633 0.442186 0.892652 H\n0.773633 0.557814 0.607348 H\n0.851524 0.146951 0.028083 H\n0.351524 0.853049 0.471917 H\n0.148476 0.853049 0.971917 H\n0.648476 0.146951 0.528083 H\n0.875760 0.017902 0.071951 H\n0.375760 0.982098 0.428049 H\n0.124240 0.982098 0.928049 H\n0.624240 0.017902 0.571951 H\n0.178524 0.766218 0.187090 Pt\n0.678524 0.233782 0.312910 Pt\n0.821476 0.233782 0.812910 Pt\n0.321476 0.766218 0.687090 Pt\n0.180096 0.481465 0.120014 Pt\n0.680096 0.518535 0.379986 Pt\n0.819904 0.518535 0.879986 Pt\n0.319904 0.481465 0.620014 Pt\n0.263261 0.934046 0.163704 C\n0.763261 0.065954 0.336296 C\n0.736739 0.065954 0.836296 C\n0.236739 0.934046 0.663704 C\n0.268533 0.791972 0.260296 C\n0.768533 0.208028 0.239704 C\n0.731467 0.208028 0.739704 C\n0.231467 0.791972 0.760296 C\n0.013853 0.875101 0.215354 C\n0.513853 0.124899 0.284646 C\n0.986147 0.124899 0.784646 C\n0.486147 0.875101 0.715354 C\n0.269212 0.440003 0.047615 C\n0.769212 0.559997 0.452385 C\n0.730788 0.559997 0.952385 C\n0.230788 0.440003 0.547615 C\n0.016213 0.366683 0.095382 C\n0.516213 0.633317 0.404618 C\n0.983787 0.633317 0.904618 C\n0.483787 0.366683 0.595382 C\n0.275265 0.323348 0.149135 C\n0.775265 0.676652 0.350865 C\n0.724735 0.676652 0.850865 C\n0.224735 0.323348 0.649135 C\n0.613292 0.756043 0.173965 C\n0.113292 0.243957 0.326035 C\n0.386708 0.243957 0.826035 C\n0.886708 0.756043 0.673965 C\n0.484499 0.736074 0.070384 C\n0.984499 0.263926 0.429616 C\n0.515501 0.263926 0.929616 C\n0.015501 0.736074 0.570384 C\n0.621015 0.524058 0.119579 C\n0.121015 0.475942 0.380421 C\n0.378985 0.475942 0.880421 C\n0.878985 0.524058 0.619579 C\n0.803506 0.063785 0.044874 C\n0.303506 0.936215 0.455126 C\n0.196494 0.936215 0.955126 C\n0.696494 0.063785 0.544874 C\n0.055892 0.709967 0.086848 I\n0.555892 0.290033 0.413152 I\n0.944108 0.290033 0.913152 I\n0.444108 0.709967 0.586848 I\n0.054152 0.538788 0.218773 I\n0.554152 0.461212 0.281227 I\n0.945848 0.461212 0.781227 I\n0.445848 0.538788 0.718773 I\n0.350546 0.621256 0.156373 N\n0.850546 0.378744 0.343627 N\n0.649454 0.378744 0.843627 N\n0.149454 0.621256 0.656373 N\n0.648365 0.110428 0.080235 Cl\n0.148365 0.889572 0.419765 Cl\n0.351635 0.889572 0.919765 Cl\n0.851635 0.110428 0.580235 Cl\n0.764772 0.956782 0.992762 Cl\n0.264772 0.043218 0.507238 Cl\n0.235228 0.043218 0.007238 Cl\n0.735228 0.956782 0.492762 Cl\n",
"nsites": 192,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P-Pt",
"density": 2.3546584026874933,
"density_atomic": 0.07477890751518702,
"volume": 2567.56893594636,
"volume_molar": 8.053261220454377,
"formula_full": "P4 H120 Pt8 C40 I8 N4 Cl8",
"formula_reduced": "PH30Pt2C10I2NCl2",
"formula_anonymous": "ABC2D2E2F10G30",
"energy": -945.1811690000002,
"energy_per_atom": -4.922818588541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.793169,
"band_gap": 3.1727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.063000Z",
"spacegroup": 14
},
{
"id": "mp-1212142",
"created_at": "2022-09-04T14:40:26.669815Z",
"structure_string": "K4 Cu8 H8 C8 Br4 N8 O4\n1.0\n-7.817089 0.000000 0.000000\n0.000000 0.000000 -9.341957\n0.000000 -10.675804 0.000000\nK Cu H C Br N O\n4 8 8 8 4 8 4\ndirect\n0.560974 0.420307 0.750000 K\n0.439026 0.579693 0.250000 K\n0.939026 0.920307 0.250000 K\n0.060974 0.079693 0.750000 K\n0.745663 0.775855 0.935388 Cu\n0.254337 0.224145 0.064612 Cu\n0.754337 0.275855 0.064612 Cu\n0.254337 0.224145 0.435388 Cu\n0.245663 0.724145 0.935388 Cu\n0.745663 0.775855 0.564612 Cu\n0.245663 0.724145 0.564612 Cu\n0.754337 0.275855 0.435388 Cu\n0.963434 0.417942 0.821503 H\n0.036566 0.582058 0.178497 H\n0.536566 0.917942 0.178497 H\n0.036566 0.582058 0.321503 H\n0.463434 0.082058 0.821503 H\n0.963434 0.417942 0.678497 H\n0.463434 0.082058 0.678497 H\n0.536566 0.917942 0.321503 H\n0.741713 0.593017 0.499690 C\n0.258287 0.406983 0.500310 C\n0.758287 0.093017 0.500310 C\n0.258287 0.406983 0.999690 C\n0.241713 0.906983 0.499690 C\n0.741713 0.593017 0.000310 C\n0.241713 0.906983 0.000310 C\n0.758287 0.093017 0.999690 C\n0.999759 0.733636 0.750000 Br\n0.000241 0.266364 0.250000 Br\n0.500241 0.233636 0.250000 Br\n0.499759 0.766364 0.750000 Br\n0.759018 0.972925 0.965545 N\n0.240982 0.027075 0.034455 N\n0.740982 0.472925 0.034455 N\n0.240982 0.027075 0.465545 N\n0.259018 0.527075 0.965545 N\n0.759018 0.972925 0.534455 N\n0.259018 0.527075 0.534455 N\n0.740982 0.472925 0.465545 N\n0.929905 0.359125 0.750000 O\n0.070095 0.640875 0.250000 O\n0.570095 0.859125 0.250000 O\n0.429905 0.140875 0.750000 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"K",
"Cu",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Cu-H-K-N-O",
"density": 2.6934631754474756,
"density_atomic": 0.056437681473348905,
"volume": 779.6209704464517,
"volume_molar": 10.670425507900756,
"formula_full": "K4 Cu8 H8 C8 Br4 N8 O4",
"formula_reduced": "KCu2H2C2BrN2O",
"formula_anonymous": "ABCD2E2F2G2",
"energy": -256.52018654,
"energy_per_atom": -5.830004239545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.74818654,
"band_gap": 2.058,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.123000Z",
"spacegroup": 62
},
{
"id": "mp-1235507",
"created_at": "2022-09-04T14:40:31.070442Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.946281 0.076258 0.079396\n0.069040 4.345103 0.184971\n0.227390 0.544342 12.284561\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.510406 0.577640 0.812991 Ba\n0.456666 0.483310 0.220365 Sr\n0.243632 0.170177 0.455943 Li\n0.612849 0.626031 0.523041 Nd\n0.982302 0.074189 0.011995 Tl\n0.033111 0.100841 0.654909 Cu\n0.935676 0.943773 0.327167 Cu\n0.528655 0.114506 0.598434 O\n0.067224 0.607050 0.636691 O\n0.434563 0.919656 0.355472 O\n0.933313 0.412017 0.376297 O\n0.992189 0.033147 0.833821 O\n0.951933 0.829170 0.169002 O\n0.467482 0.356159 0.018665 O\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Ba",
"Sr",
"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.477491367905798,
"density_atomic": 0.06663206128416832,
"volume": 210.10906356766694,
"volume_molar": 9.037902541116273,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.03633165,
"energy_per_atom": -6.002595117857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.22733165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.079000Z",
"spacegroup": 1
},
{
"id": "mp-721086",
"created_at": "2022-09-04T14:40:24.688612Z",
"structure_string": "Li2 Cu1 P6 H20 C2 N6 O22\n1.0\n7.627932 0.000000 0.000000\n-2.894884 -8.886093 0.000000\n-3.187426 0.202329 -9.025989\nLi Cu P H C N O\n2 1 6 20 2 6 22\ndirect\n0.173786 0.941032 0.848616 Li\n0.826214 0.058968 0.151384 Li\n0.500000 0.500000 0.500000 Cu\n0.326299 0.201621 0.655451 P\n0.673701 0.798379 0.344549 P\n0.569571 0.003197 0.797104 P\n0.430429 0.996803 0.202896 P\n0.723517 0.820114 0.656076 P\n0.276483 0.179886 0.343924 P\n0.859129 0.709206 0.953496 H\n0.140871 0.290794 0.046504 H\n0.190778 0.274087 0.883902 H\n0.809222 0.725913 0.116098 H\n0.678763 0.509545 0.235344 H\n0.321237 0.490455 0.764656 H\n0.633540 0.331563 0.164618 H\n0.366460 0.668437 0.835382 H\n0.721918 0.308449 0.955788 H\n0.278082 0.691551 0.044212 H\n0.795589 0.464916 0.855699 H\n0.204411 0.535084 0.144301 H\n0.795137 0.228568 0.410590 H\n0.204863 0.771432 0.589410 H\n0.078498 0.803321 0.430745 H\n0.921502 0.196679 0.569255 H\n0.163019 0.597182 0.397133 H\n0.836981 0.402818 0.602867 H\n0.100551 0.424987 0.368980 H\n0.899449 0.575013 0.631020 H\n0.757700 0.508505 0.050721 C\n0.242300 0.491495 0.949279 C\n0.812460 0.658614 0.039053 N\n0.187540 0.341386 0.960947 N\n0.302306 0.554857 0.836240 N\n0.697694 0.445143 0.163760 N\n0.765987 0.421756 0.950128 N\n0.234013 0.578244 0.049872 N\n0.805761 0.864235 0.254292 O\n0.194239 0.135765 0.745708 O\n0.383109 0.370913 0.641742 O\n0.616891 0.629087 0.358258 O\n0.526024 0.156291 0.717958 O\n0.473976 0.843709 0.282042 O\n0.779414 0.878406 0.506954 O\n0.220586 0.121594 0.493046 O\n0.379729 0.883820 0.788423 O\n0.620271 0.116180 0.211577 O\n0.271760 0.949754 0.059153 O\n0.728240 0.050246 0.940847 O\n0.658176 0.962410 0.678659 O\n0.341824 0.037590 0.321341 O\n0.095119 0.187557 0.223356 O\n0.904881 0.812443 0.776644 O\n0.453735 0.317644 0.379205 O\n0.546265 0.682356 0.620795 O\n0.105919 0.722090 0.497414 O\n0.894081 0.277910 0.502586 O\n0.186727 0.519049 0.346836 O\n0.813273 0.480951 0.653164 O\n",
"nsites": 59,
"nelements": 7,
"elements": [
"Li",
"Cu",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-Li-N-O-P",
"density": 2.017923134669542,
"density_atomic": 0.09643607915131562,
"volume": 611.804218081331,
"volume_molar": 6.244696811605953,
"formula_full": "Li2 Cu1 P6 H20 C2 N6 O22",
"formula_reduced": "Li2CuP6H20C2(N3O11)2",
"formula_anonymous": "AB2C2D6E6F20G22",
"energy": -378.28981228,
"energy_per_atom": -6.411691733559322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.00981228,
"band_gap": 0.4524,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0149838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.804000Z",
"spacegroup": 2
},
{
"id": "mp-1202301",
"created_at": "2022-09-04T14:40:07.413009Z",
"structure_string": "P4 H72 Pt4 C24 S12 Cl4 F24\n1.0\n25.112824 0.000000 0.000000\n0.000000 8.747135 0.000000\n0.000000 2.113189 8.564123\nP H Pt C S Cl F\n4 72 4 24 12 4 24\ndirect\n0.337890 0.985719 0.024295 P\n0.837890 0.514281 0.975705 P\n0.662110 0.014281 0.975705 P\n0.162110 0.485719 0.024295 P\n0.489420 0.046186 0.659241 H\n0.989420 0.453814 0.340759 H\n0.510580 0.953814 0.340759 H\n0.010580 0.546186 0.659241 H\n0.527707 0.064689 0.825985 H\n0.027707 0.435311 0.174015 H\n0.472293 0.935311 0.174015 H\n0.972293 0.564689 0.825985 H\n0.455582 0.058081 0.836320 H\n0.955582 0.441919 0.163680 H\n0.544418 0.941919 0.163680 H\n0.044418 0.558081 0.836320 H\n0.502813 0.490968 0.845896 H\n0.002813 0.009032 0.154104 H\n0.497187 0.509032 0.154104 H\n0.997187 0.990968 0.845896 H\n0.463758 0.324606 0.949001 H\n0.963758 0.175394 0.050999 H\n0.536242 0.675394 0.050999 H\n0.036242 0.824606 0.949001 H\n0.534693 0.305897 0.927278 H\n0.034693 0.194103 0.072722 H\n0.465307 0.694103 0.072722 H\n0.965307 0.805897 0.927278 H\n0.362742 0.588616 0.177948 H\n0.862742 0.911384 0.822052 H\n0.637258 0.411384 0.822052 H\n0.137258 0.088616 0.177948 H\n0.369879 0.380392 0.188262 H\n0.869879 0.119608 0.811738 H\n0.630121 0.619608 0.811738 H\n0.130121 0.880392 0.188262 H\n0.304975 0.472685 0.162200 H\n0.804975 0.027315 0.837800 H\n0.695025 0.527315 0.837800 H\n0.195025 0.972685 0.162200 H\n0.421896 0.781611 0.558895 H\n0.921896 0.718389 0.441105 H\n0.578104 0.218389 0.441105 H\n0.078104 0.281611 0.558895 H\n0.354813 0.750026 0.502672 H\n0.854813 0.749974 0.497328 H\n0.645187 0.249974 0.497328 H\n0.145187 0.250026 0.502672 H\n0.367214 0.813828 0.679489 H\n0.867214 0.686172 0.320511 H\n0.632786 0.186172 0.320511 H\n0.132786 0.313828 0.679489 H\n0.316060 0.392566 0.856462 H\n0.816060 0.107434 0.143538 H\n0.683940 0.607434 0.143538 H\n0.183940 0.892566 0.856462 H\n0.308961 0.600102 0.843808 H\n0.808961 0.899898 0.156192 H\n0.691039 0.399898 0.156192 H\n0.191039 0.100102 0.843808 H\n0.292954 0.522732 0.678397 H\n0.792954 0.977268 0.321603 H\n0.707046 0.477268 0.321603 H\n0.207046 0.022732 0.678397 H\n0.291124 0.201952 0.573945 H\n0.791124 0.298048 0.426055 H\n0.708876 0.798048 0.426055 H\n0.208876 0.701952 0.573945 H\n0.265392 0.262620 0.376160 H\n0.765392 0.237380 0.623840 H\n0.734608 0.737380 0.623840 H\n0.234608 0.762620 0.376160 H\n0.328015 0.160326 0.413517 H\n0.828015 0.339674 0.586483 H\n0.671985 0.839674 0.586483 H\n0.171985 0.660326 0.413517 H\n0.412287 0.382058 0.560532 Pt\n0.912287 0.117942 0.439468 Pt\n0.587713 0.617942 0.439468 Pt\n0.087713 0.882058 0.560532 Pt\n0.490200 0.096174 0.761675 C\n0.990200 0.403826 0.238325 C\n0.509800 0.903826 0.238325 C\n0.009800 0.596174 0.761675 C\n0.498174 0.363098 0.872769 C\n0.998174 0.136902 0.127231 C\n0.501826 0.636902 0.127231 C\n0.001826 0.863098 0.872769 C\n0.344537 0.472178 0.215515 C\n0.844537 0.027822 0.784485 C\n0.655463 0.527822 0.784485 C\n0.155463 0.972178 0.215515 C\n0.381952 0.742394 0.601411 C\n0.881952 0.757606 0.398589 C\n0.618048 0.257606 0.398589 C\n0.118048 0.242394 0.601411 C\n0.319223 0.510687 0.779890 C\n0.819223 0.989313 0.220110 C\n0.680777 0.489313 0.220110 C\n0.180777 0.010687 0.779890 C\n0.301228 0.243445 0.450145 C\n0.801228 0.256555 0.549855 C\n0.698772 0.756555 0.549855 C\n0.198772 0.743445 0.450145 C\n0.492538 0.307615 0.689663 S\n0.992538 0.192385 0.310337 S\n0.507462 0.692385 0.310337 S\n0.007462 0.807615 0.689663 S\n0.387855 0.543366 0.719985 S\n0.887855 0.956634 0.280015 S\n0.612145 0.456634 0.280015 S\n0.112145 0.043366 0.719985 S\n0.333093 0.433299 0.422815 S\n0.833093 0.066701 0.577185 S\n0.666907 0.566701 0.577185 S\n0.166907 0.933299 0.422815 S\n0.443161 0.228818 0.394517 Cl\n0.943161 0.271182 0.605483 Cl\n0.556839 0.771182 0.605483 Cl\n0.056839 0.728818 0.394517 Cl\n0.383579 0.869231 0.975685 F\n0.883579 0.630769 0.024315 F\n0.616421 0.130769 0.024315 F\n0.116421 0.369231 0.975685 F\n0.384331 0.119011 0.022614 F\n0.884331 0.380989 0.977386 F\n0.615669 0.880989 0.977386 F\n0.115669 0.619011 0.022614 F\n0.292513 0.852125 0.024252 F\n0.792513 0.647875 0.975748 F\n0.707487 0.147875 0.975748 F\n0.207487 0.352125 0.024252 F\n0.293367 0.101577 0.072398 F\n0.793367 0.398423 0.927602 F\n0.706633 0.898423 0.927602 F\n0.206633 0.601577 0.072398 F\n0.326413 0.063171 0.837870 F\n0.826413 0.436829 0.162130 F\n0.673587 0.936829 0.162130 F\n0.173587 0.563171 0.837870 F\n0.350274 0.907296 0.209720 F\n0.850274 0.592704 0.790280 F\n0.649726 0.092704 0.790280 F\n0.149726 0.407296 0.209720 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-P-Pt-S",
"density": 1.983930225415507,
"density_atomic": 0.07654524434133768,
"volume": 1881.2403205333278,
"volume_molar": 7.867426398360569,
"formula_full": "P4 H72 Pt4 C24 S12 Cl4 F24",
"formula_reduced": "PH18PtC6S3ClF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -734.8966062100001,
"energy_per_atom": -5.103448654236112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.31660621,
"band_gap": 3.2089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.019434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.124000Z",
"spacegroup": 14
},
{
"id": "mp-1195311",
"created_at": "2022-09-04T14:40:05.667285Z",
"structure_string": "Ca2 La2 Mg2 Al4 Si6 H2 O26\n1.0\n5.743275 0.000000 0.000000\n0.000000 8.992159 0.000000\n0.000000 4.202626 9.261953\nCa La Mg Al Si H O\n2 2 2 4 6 2 26\ndirect\n0.750000 0.238188 0.152212 Ca\n0.250000 0.761812 0.847788 Ca\n0.750000 0.406370 0.427962 La\n0.250000 0.593630 0.572038 La\n0.250000 0.703975 0.209183 Mg\n0.750000 0.296025 0.790817 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.750000 0.663485 0.038847 Si\n0.250000 0.336515 0.961153 Si\n0.250000 0.313655 0.282367 Si\n0.750000 0.686345 0.717633 Si\n0.750000 0.814705 0.319725 Si\n0.250000 0.185295 0.680275 Si\n0.250000 0.940836 0.317888 H\n0.750000 0.059164 0.682112 H\n0.992379 0.765255 0.032727 O\n0.492379 0.234745 0.967273 O\n0.007621 0.234745 0.967273 O\n0.507621 0.765255 0.032727 O\n0.974587 0.690836 0.359348 O\n0.474587 0.309164 0.640652 O\n0.025413 0.309164 0.640652 O\n0.525413 0.690836 0.359348 O\n0.011434 0.203882 0.341300 O\n0.511434 0.796118 0.658700 O\n0.988566 0.796118 0.658700 O\n0.488566 0.203882 0.341300 O\n0.250000 0.950041 0.125286 O\n0.750000 0.049959 0.874714 O\n0.750000 0.954917 0.149055 O\n0.250000 0.045083 0.850945 O\n0.750000 0.933315 0.409768 O\n0.250000 0.066685 0.590232 O\n0.750000 0.489837 0.177564 O\n0.250000 0.510163 0.822436 O\n0.250000 0.461784 0.331800 O\n0.750000 0.538216 0.668200 O\n0.250000 0.381258 0.104323 O\n0.750000 0.618742 0.895677 O\n0.250000 0.919053 0.422713 O\n0.750000 0.080947 0.577287 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"Ca",
"La",
"Mg",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-La-Mg-O-Si",
"density": 3.822229088433628,
"density_atomic": 0.09198701252309059,
"volume": 478.32839433670176,
"volume_molar": 6.546729364091829,
"formula_full": "Ca2 La2 Mg2 Al4 Si6 H2 O26",
"formula_reduced": "CaLaMgAl2Si3HO13",
"formula_anonymous": "ABCDE2F3G13",
"energy": -346.15706613000003,
"energy_per_atom": -7.867206048409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.29506613,
"band_gap": 4.446700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.911000Z",
"spacegroup": 11
},
{
"id": "mp-1195359",
"created_at": "2022-09-04T14:39:06.492495Z",
"structure_string": "Er4 H40 C24 S24 N12 O68 F72\n1.0\n-13.221076 0.000000 1.020929\n-0.027599 0.000000 -13.260915\n0.000000 -18.819057 0.000000\nEr H C S N O F\n4 40 24 24 12 68 72\ndirect\n0.151497 0.213954 0.254092 Er\n0.651497 0.713954 0.245908 Er\n0.848503 0.786046 0.745908 Er\n0.348503 0.286046 0.754092 Er\n0.345624 0.107592 0.235098 H\n0.845624 0.607592 0.264902 H\n0.654376 0.892408 0.764902 H\n0.154376 0.392408 0.735098 H\n0.360102 0.220966 0.205807 H\n0.860102 0.720966 0.294193 H\n0.639898 0.779034 0.794193 H\n0.139898 0.279034 0.705807 H\n0.107146 0.188868 0.411167 H\n0.607146 0.688868 0.088833 H\n0.892854 0.811132 0.588833 H\n0.392854 0.311132 0.911167 H\n0.215543 0.245457 0.403112 H\n0.715543 0.745457 0.096888 H\n0.784457 0.754543 0.596888 H\n0.284457 0.254543 0.903112 H\n0.182363 0.990839 0.253189 H\n0.682363 0.490839 0.246811 H\n0.817637 0.009161 0.746811 H\n0.317637 0.509161 0.753189 H\n0.130161 0.012723 0.327554 H\n0.630161 0.512723 0.172446 H\n0.869839 0.987277 0.672446 H\n0.369839 0.487277 0.827554 H\n0.965133 0.077047 0.276673 H\n0.465133 0.577047 0.223327 H\n0.034867 0.922953 0.723327 H\n0.534867 0.422953 0.776673 H\n0.935868 0.185873 0.301988 H\n0.435868 0.685873 0.198012 H\n0.064132 0.814127 0.698012 H\n0.564132 0.314127 0.801988 H\n0.094515 0.146958 0.107159 H\n0.594515 0.646958 0.392841 H\n0.905485 0.853042 0.892841 H\n0.405485 0.353042 0.607159 H\n0.069626 0.050881 0.154036 H\n0.569626 0.550881 0.345964 H\n0.930374 0.949119 0.845964 H\n0.430374 0.449119 0.654036 H\n0.277872 0.527056 0.363453 C\n0.777872 0.027056 0.136547 C\n0.722128 0.472944 0.636547 C\n0.222128 0.972944 0.863453 C\n0.518774 0.236753 0.404213 C\n0.018774 0.736753 0.095787 C\n0.481226 0.763247 0.595787 C\n0.981226 0.263247 0.904213 C\n0.258989 0.483903 0.090831 C\n0.758989 0.983903 0.409169 C\n0.741011 0.516097 0.909169 C\n0.241011 0.016097 0.590831 C\n0.561178 0.253288 0.115524 C\n0.061178 0.753288 0.384476 C\n0.438822 0.746712 0.884476 C\n0.938822 0.246712 0.615524 C\n0.914995 0.383790 0.145204 C\n0.414995 0.883790 0.354796 C\n0.085005 0.616210 0.854796 C\n0.585005 0.116210 0.645204 C\n0.854985 0.428940 0.417806 C\n0.354985 0.928940 0.082194 C\n0.145015 0.571060 0.582194 C\n0.645015 0.071060 0.917806 C\n0.338221 0.413598 0.329065 S\n0.838221 0.913598 0.170935 S\n0.661779 0.586402 0.670935 S\n0.161779 0.086402 0.829065 S\n0.461732 0.351200 0.440829 S\n0.961732 0.851200 0.059171 S\n0.538268 0.648800 0.559171 S\n0.038268 0.148800 0.940829 S\n0.275815 0.344632 0.092643 S\n0.775815 0.844632 0.407357 S\n0.724185 0.655368 0.907357 S\n0.224185 0.155368 0.592643 S\n0.488117 0.355629 0.077597 S\n0.988117 0.855629 0.422403 S\n0.511883 0.644371 0.922403 S\n0.011883 0.144371 0.577597 S\n0.982830 0.427907 0.228312 S\n0.482830 0.927907 0.271688 S\n0.017170 0.572093 0.771688 S\n0.517170 0.072093 0.728312 S\n0.821720 0.382241 0.326314 S\n0.321720 0.882241 0.173686 S\n0.178280 0.617759 0.673686 S\n0.678280 0.117759 0.826314 S\n0.356331 0.348114 0.397127 N\n0.856331 0.848114 0.102873 N\n0.643669 0.651886 0.602873 N\n0.143669 0.151886 0.897127 N\n0.385795 0.334463 0.123520 N\n0.885795 0.834463 0.376480 N\n0.614205 0.665537 0.876480 N\n0.114205 0.165537 0.623520 N\n0.893925 0.457370 0.278773 N\n0.393925 0.957370 0.221227 N\n0.106075 0.542630 0.721227 N\n0.606075 0.042630 0.778773 N\n0.316865 0.173817 0.234764 O\n0.816865 0.673817 0.265236 O\n0.683135 0.826183 0.765236 O\n0.183135 0.326183 0.734764 O\n0.155820 0.218663 0.376463 O\n0.655820 0.718663 0.123537 O\n0.844180 0.781337 0.623537 O\n0.344180 0.281337 0.876463 O\n0.165081 0.044722 0.286358 O\n0.665081 0.544722 0.213642 O\n0.834919 0.955278 0.713642 O\n0.334919 0.455278 0.786358 O\n0.992532 0.144009 0.292207 O\n0.492532 0.644009 0.207793 O\n0.007468 0.855991 0.707793 O\n0.507468 0.355991 0.792207 O\n0.097802 0.121236 0.156150 O\n0.597802 0.621236 0.343850 O\n0.902198 0.878764 0.843850 O\n0.402198 0.378764 0.656150 O\n0.256824 0.360712 0.288061 O\n0.756824 0.860712 0.211939 O\n0.743176 0.639288 0.711939 O\n0.243176 0.139288 0.788061 O\n0.425289 0.455327 0.289538 O\n0.925289 0.955327 0.210462 O\n0.574711 0.544673 0.710462 O\n0.074711 0.044672 0.789538 O\n0.438817 0.326073 0.513881 O\n0.938817 0.826073 0.986119 O\n0.561183 0.673927 0.486119 O\n0.061183 0.173927 0.013881 O\n0.533116 0.435420 0.424482 O\n0.033116 0.935420 0.075518 O\n0.466884 0.564580 0.575518 O\n0.966884 0.064580 0.924482 O\n0.204506 0.304711 0.146892 O\n0.704506 0.804711 0.353108 O\n0.795494 0.695289 0.853108 O\n0.295494 0.195289 0.646892 O\n0.257465 0.313110 0.020313 O\n0.757465 0.813110 0.479687 O\n0.742535 0.686890 0.979687 O\n0.242535 0.186890 0.520313 O\n0.478878 0.335030 0.002277 O\n0.978878 0.835030 0.497723 O\n0.521122 0.664970 0.997723 O\n0.021122 0.164970 0.502277 O\n0.544968 0.447551 0.100030 O\n0.044968 0.947551 0.399970 O\n0.455032 0.552449 0.899970 O\n0.955032 0.052449 0.600030 O\n0.033544 0.338307 0.250496 O\n0.533544 0.838307 0.249504 O\n0.966456 0.661693 0.749504 O\n0.466456 0.161693 0.750496 O\n0.044523 0.517412 0.210226 O\n0.544523 0.017412 0.289774 O\n0.955477 0.482588 0.789774 O\n0.455477 0.982588 0.710226 O\n0.843423 0.276812 0.326401 O\n0.343423 0.776812 0.173599 O\n0.156577 0.723188 0.673599 O\n0.656577 0.223188 0.826401 O\n0.718296 0.406975 0.315722 O\n0.218296 0.906975 0.184278 O\n0.281704 0.593025 0.684278 O\n0.781704 0.093025 0.815722 O\n0.260900 0.588434 0.308154 F\n0.760900 0.088434 0.191846 F\n0.739100 0.411566 0.691846 F\n0.239100 0.911566 0.808154 F\n0.189444 0.499926 0.396060 F\n0.689444 0.999926 0.103940 F\n0.810556 0.500074 0.603940 F\n0.310556 0.000074 0.896060 F\n0.341119 0.576592 0.409972 F\n0.841119 0.076592 0.090028 F\n0.658881 0.423408 0.590028 F\n0.158881 0.923408 0.909972 F\n0.458686 0.152901 0.418944 F\n0.958686 0.652901 0.081056 F\n0.541314 0.847099 0.581056 F\n0.041314 0.347099 0.918944 F\n0.610142 0.229682 0.434686 F\n0.110142 0.729682 0.065314 F\n0.389858 0.770318 0.565314 F\n0.889858 0.270318 0.934686 F\n0.530307 0.245302 0.333248 F\n0.030307 0.745302 0.166752 F\n0.469693 0.754698 0.666752 F\n0.969693 0.254698 0.833248 F\n0.269740 0.524547 0.156265 F\n0.769740 0.024547 0.343735 F\n0.730260 0.475453 0.843735 F\n0.230260 0.975453 0.656265 F\n0.329999 0.528796 0.047411 F\n0.829999 0.028796 0.452589 F\n0.670001 0.471204 0.952589 F\n0.170001 0.971204 0.547411 F\n0.166592 0.499066 0.065227 F\n0.666592 0.999066 0.434773 F\n0.833408 0.500934 0.934773 F\n0.333408 0.000934 0.565227 F\n0.514418 0.160935 0.103371 F\n0.014418 0.660935 0.396629 F\n0.485582 0.839065 0.896629 F\n0.985582 0.339065 0.603371 F\n0.572714 0.266402 0.186355 F\n0.072714 0.766402 0.313645 F\n0.427286 0.733598 0.813645 F\n0.927286 0.233598 0.686355 F\n0.652938 0.259285 0.084252 F\n0.152938 0.759285 0.415748 F\n0.347062 0.740715 0.915748 F\n0.847062 0.240715 0.584252 F\n0.852649 0.300552 0.158773 F\n0.352649 0.800552 0.341227 F\n0.147351 0.699448 0.841227 F\n0.647351 0.199448 0.658773 F\n0.859656 0.457447 0.120578 F\n0.359656 0.957447 0.379422 F\n0.140344 0.542553 0.879422 F\n0.640344 0.042553 0.620578 F\n0.983664 0.361043 0.096304 F\n0.483664 0.861043 0.403696 F\n0.016336 0.638957 0.903696 F\n0.516336 0.138957 0.596304 F\n0.954498 0.421945 0.430292 F\n0.454498 0.921945 0.069708 F\n0.045502 0.578055 0.569708 F\n0.545502 0.078055 0.930292 F\n0.800553 0.371038 0.464781 F\n0.300553 0.871038 0.035219 F\n0.199447 0.628962 0.535219 F\n0.699447 0.128962 0.964781 F\n0.832993 0.526172 0.424944 F\n0.332993 0.026172 0.075056 F\n0.167007 0.473828 0.575056 F\n0.667007 0.973828 0.924944 F\n",
"nsites": 244,
"nelements": 7,
"elements": [
"Er",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-Er-F-H-N-O-S",
"density": 2.2096016829181484,
"density_atomic": 0.07394041518145782,
"volume": 3299.954421424298,
"volume_molar": 8.144586076803884,
"formula_full": "Er4 H40 C24 S24 N12 O68 F72",
"formula_reduced": "ErH10C6S6N3O17F18",
"formula_anonymous": "AB3C6D6E10F17G18",
"energy": -1435.4051167900002,
"energy_per_atom": -5.882807855696722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1351.09311679,
"band_gap": 5.6435,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.291000Z",
"spacegroup": 14
},
{
"id": "mp-1195191",
"created_at": "2022-09-04T14:48:25.383778Z",
"structure_string": "Mo4 H66 C26 S4 N8 Cl6 O10\n1.0\n9.137122 0.000000 0.000000\n2.532176 12.228904 0.000000\n3.713647 3.676626 14.037422\nMo H C S N Cl O\n4 66 26 4 8 6 10\ndirect\n0.241223 0.797855 0.747021 Mo\n0.758777 0.202145 0.252979 Mo\n0.289444 0.542965 0.692947 Mo\n0.710556 0.457035 0.307053 Mo\n0.974693 0.901322 0.916718 H\n0.025307 0.098678 0.083282 H\n0.760808 0.955262 0.002284 H\n0.239192 0.044738 0.997716 H\n0.597562 0.911345 0.984221 H\n0.402438 0.088655 0.015779 H\n0.672793 0.842254 0.088983 H\n0.327207 0.157746 0.911017 H\n0.724982 0.645729 0.037641 H\n0.275018 0.354271 0.962359 H\n0.630230 0.727120 0.943265 H\n0.369770 0.272880 0.056735 H\n0.821731 0.656905 0.915937 H\n0.178269 0.343095 0.084063 H\n0.139012 0.304138 0.774641 H\n0.860988 0.695862 0.225359 H\n0.840214 0.489234 0.888123 H\n0.159786 0.510766 0.111877 H\n0.699165 0.422883 0.867376 H\n0.300835 0.577117 0.132624 H\n0.770536 0.368542 0.975303 H\n0.229464 0.631458 0.024697 H\n0.990147 0.176291 0.821595 H\n0.009853 0.823709 0.178405 H\n0.849650 0.179201 0.929345 H\n0.150350 0.820799 0.070655 H\n0.796467 0.236630 0.816073 H\n0.203533 0.763370 0.183927 H\n0.309798 0.529043 0.476964 H\n0.690202 0.470957 0.523036 H\n0.029310 0.336641 0.600134 H\n0.970690 0.663359 0.399866 H\n0.024994 0.304744 0.490963 H\n0.975006 0.695256 0.509037 H\n0.171223 0.233328 0.556008 H\n0.828777 0.766672 0.443992 H\n0.320896 0.336604 0.366029 H\n0.679104 0.663396 0.633971 H\n0.142377 0.421161 0.347019 H\n0.857623 0.578839 0.652981 H\n0.303270 0.485644 0.345090 H\n0.696730 0.514356 0.654910 H\n0.170313 0.051949 0.398508 H\n0.829687 0.948051 0.601492 H\n0.270958 0.986269 0.494462 H\n0.729042 0.013731 0.505538 H\n0.356206 0.086673 0.390889 H\n0.643794 0.913327 0.609111 H\n0.321943 0.763539 0.370784 H\n0.678057 0.236461 0.629216 H\n0.258335 0.797927 0.484467 H\n0.741665 0.202073 0.515533 H\n0.150129 0.861700 0.391940 H\n0.849871 0.138300 0.608060 H\n0.581581 0.955174 0.361145 H\n0.418419 0.044826 0.638855 H\n0.503937 0.853434 0.467013 H\n0.496063 0.146566 0.532987 H\n0.564823 0.815970 0.354550 H\n0.435177 0.184030 0.645450 H\n0.250069 0.999141 0.251587 H\n0.749931 0.000859 0.748413 H\n0.437037 0.037936 0.236775 H\n0.562963 0.962064 0.763225 H\n0.419920 0.899217 0.231404 H\n0.580080 0.100783 0.768596 H\n0.942887 0.821329 0.915216 C\n0.057113 0.178671 0.084784 C\n0.056782 0.367576 0.806056 C\n0.943218 0.632424 0.193944 C\n0.232520 0.468714 0.522846 C\n0.767480 0.531286 0.477154 C\n0.703157 0.882366 0.012376 C\n0.296843 0.117634 0.987624 C\n0.741204 0.701495 0.965124 C\n0.258796 0.298505 0.034876 C\n0.800546 0.408681 0.898696 C\n0.199454 0.591319 0.101304 C\n0.888367 0.225144 0.855052 C\n0.111633 0.774856 0.144948 C\n0.098280 0.314438 0.535311 C\n0.901720 0.685562 0.464689 C\n0.242213 0.412468 0.378407 C\n0.757787 0.587532 0.621593 C\n0.282674 0.020061 0.417174 C\n0.717326 0.979939 0.582826 C\n0.264568 0.829839 0.407328 C\n0.735432 0.170161 0.592672 C\n0.514705 0.884620 0.389618 C\n0.485295 0.115380 0.610382 C\n0.366541 0.969409 0.264077 C\n0.633459 0.030591 0.735923 C\n0.351479 0.606894 0.811409 S\n0.648521 0.393106 0.188591 S\n0.105306 0.711176 0.672993 S\n0.894694 0.288824 0.327007 S\n0.802373 0.802047 0.962544 N\n0.197627 0.197953 0.037456 N\n0.922239 0.335162 0.852422 N\n0.077761 0.664838 0.147578 N\n0.190621 0.403341 0.480307 N\n0.809379 0.596659 0.519693 N\n0.356921 0.926142 0.369715 N\n0.643079 0.073858 0.630285 N\n0.317255 0.858359 0.871766 Cl\n0.682745 0.141641 0.128234 Cl\n0.066431 0.982841 0.709756 Cl\n0.933569 0.017159 0.290244 Cl\n0.432873 0.349320 0.751341 Cl\n0.567127 0.650680 0.248659 Cl\n0.388060 0.842650 0.653175 O\n0.611940 0.157350 0.346825 O\n0.425910 0.584150 0.591793 O\n0.574090 0.415850 0.408207 O\n0.034170 0.755134 0.871382 O\n0.965830 0.244866 0.128618 O\n0.091635 0.463010 0.797795 O\n0.908365 0.536990 0.202205 O\n0.187907 0.461948 0.610955 O\n0.812093 0.538052 0.389045 O\n",
"nsites": 124,
"nelements": 7,
"elements": [
"Mo",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O-S",
"density": 1.456307580180515,
"density_atomic": 0.0790564611163521,
"volume": 1568.4992503965213,
"volume_molar": 7.617518764388982,
"formula_full": "Mo4 H66 C26 S4 N8 Cl6 O10",
"formula_reduced": "Mo2H33C13S2N4Cl3O5",
"formula_anonymous": "A2B2C3D4E5F13G33",
"energy": -702.58760325,
"energy_per_atom": -5.666029058467742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -680.89760325,
"band_gap": 2.2261,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2570381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:32.724000Z",
"spacegroup": 2
},
{
"id": "mp-1222063",
"created_at": "2022-09-04T14:39:45.595115Z",
"structure_string": "Na15 Y2 C9 S1 Cl1 O30 F1\n1.0\n4.450906 -7.709195 0.000000\n4.450906 7.709195 0.000000\n0.000000 0.000000 10.829827\nNa Y C S Cl O F\n15 2 9 1 1 30 1\ndirect\n0.333333 0.666667 0.800884 Na\n0.333333 0.666667 0.200418 Na\n0.000000 0.000000 0.499786 Na\n0.905443 0.559679 0.733731 Na\n0.654236 0.094557 0.733731 Na\n0.440321 0.345764 0.733731 Na\n0.912219 0.563106 0.258369 Na\n0.650887 0.087781 0.258369 Na\n0.436894 0.349113 0.258369 Na\n0.127745 0.681896 0.500902 Na\n0.554150 0.872255 0.500902 Na\n0.318104 0.445850 0.500902 Na\n0.975787 0.358682 0.997928 Na\n0.382895 0.024213 0.997928 Na\n0.641318 0.617105 0.997928 Na\n0.000000 0.000000 0.822200 Y\n0.000000 0.000000 0.176875 Y\n0.250399 0.934362 0.299147 C\n0.683962 0.749601 0.299147 C\n0.065638 0.316038 0.299147 C\n0.245947 0.929932 0.701301 C\n0.683986 0.754053 0.701301 C\n0.070068 0.316014 0.701301 C\n0.643512 0.928311 0.000075 C\n0.284798 0.356488 0.000075 C\n0.071689 0.715202 0.000075 C\n0.666667 0.333333 0.455594 S\n0.666667 0.333333 0.050785 Cl\n0.809925 0.971093 0.001261 O\n0.161167 0.190075 0.001261 O\n0.028907 0.838833 0.001261 O\n0.490422 0.302844 0.484960 O\n0.812422 0.509578 0.484960 O\n0.697156 0.187578 0.484960 O\n0.753685 0.705846 0.209649 O\n0.952161 0.246315 0.209649 O\n0.294154 0.047839 0.209649 O\n0.752990 0.715039 0.793888 O\n0.962049 0.247010 0.793888 O\n0.284961 0.037951 0.793888 O\n0.339430 0.438431 0.102789 O\n0.099001 0.660570 0.102789 O\n0.561569 0.900999 0.102789 O\n0.345858 0.433573 0.896577 O\n0.087715 0.654142 0.896577 O\n0.566427 0.912285 0.896577 O\n0.534734 0.643417 0.345043 O\n0.108683 0.465266 0.345043 O\n0.356583 0.891317 0.345043 O\n0.534964 0.646925 0.655734 O\n0.111962 0.465036 0.655734 O\n0.353075 0.888038 0.655734 O\n0.774249 0.910549 0.338581 O\n0.136300 0.225751 0.338581 O\n0.089451 0.863700 0.338581 O\n0.775605 0.913273 0.658021 O\n0.137668 0.224395 0.658021 O\n0.086727 0.862332 0.658021 O\n0.666667 0.333333 0.706290 F\n",
"nsites": 59,
"nelements": 7,
"elements": [
"Na",
"Y",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-Na-O-S-Y",
"density": 2.6750138954424836,
"density_atomic": 0.07938583980495531,
"volume": 743.2055911351231,
"volume_molar": 7.585913022770711,
"formula_full": "Na15 Y2 C9 S1 Cl1 O30 F1",
"formula_reduced": "Na15Y2C9SClO30F",
"formula_anonymous": "ABCD2E9F15G30",
"energy": -404.5315214,
"energy_per_atom": -6.856466464406779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.8455214,
"band_gap": 1.0961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9544793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.453000Z",
"spacegroup": 143
},
{
"id": "mp-1202327",
"created_at": "2022-09-04T14:39:42.906468Z",
"structure_string": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26\n1.0\n3.604819 9.417895 0.000000\n-3.604819 9.417895 0.000000\n0.000000 4.756056 9.529689\nAl Cu Sb Pb S Cl O\n1 4 1 6 2 4 26\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.112126 0.112126 0.609956 Cu\n0.887874 0.887874 0.390044 Cu\n0.000000 0.000000 0.000000 Sb\n0.190466 0.190466 0.823951 Pb\n0.809534 0.809534 0.176049 Pb\n0.174888 0.699218 0.790709 Pb\n0.699218 0.174888 0.790709 Pb\n0.825112 0.300782 0.209291 Pb\n0.300782 0.825112 0.209291 Pb\n0.265219 0.265219 0.076619 S\n0.734781 0.734781 0.923381 S\n0.342242 0.342242 0.656672 Cl\n0.657758 0.657758 0.343328 Cl\n0.466693 0.466693 0.201205 Cl\n0.533307 0.533307 0.798795 Cl\n0.980463 0.980463 0.198943 O\n0.019537 0.019537 0.801057 O\n0.232193 0.232193 0.449627 O\n0.767807 0.767807 0.550373 O\n0.092336 0.092336 0.309708 O\n0.907664 0.907664 0.690292 O\n0.899657 0.271612 0.972462 O\n0.271612 0.899657 0.972462 O\n0.100343 0.728388 0.027538 O\n0.728388 0.100343 0.027538 O\n0.878248 0.225783 0.561474 O\n0.225783 0.878248 0.561474 O\n0.121752 0.774217 0.438526 O\n0.774217 0.121752 0.438526 O\n0.980597 0.350862 0.666764 O\n0.350862 0.980597 0.666764 O\n0.019403 0.649138 0.333236 O\n0.649138 0.019403 0.333236 O\n0.197864 0.197864 0.031640 O\n0.802136 0.802136 0.968360 O\n0.342572 0.342572 0.943110 O\n0.657428 0.657428 0.056890 O\n0.086747 0.426272 0.156671 O\n0.426272 0.086747 0.156671 O\n0.913253 0.573728 0.843329 O\n0.573728 0.913253 0.843329 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"Al",
"Cu",
"Sb",
"Pb",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Cu-O-Pb-S-Sb",
"density": 5.82044329016386,
"density_atomic": 0.0679996450063396,
"volume": 647.0622015144032,
"volume_molar": 8.856135586352776,
"formula_full": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26",
"formula_reduced": "AlCu4SbPb6S2(Cl2O13)2",
"formula_anonymous": "ABC2D4E4F6G26",
"energy": -245.99467706,
"energy_per_atom": -5.590788115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.67667706,
"band_gap": 0.1848,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.695000Z",
"spacegroup": 12
},
{
"id": "mp-1210421",
"created_at": "2022-09-04T14:45:12.209635Z",
"structure_string": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4\n1.0\n10.052662 0.000000 0.000000\n0.000000 7.281622 0.000000\n0.000000 3.389316 10.410943\nNa Ca Zr Fe Si O F\n4 4 4 4 8 32 4\ndirect\n0.882750 0.662088 0.428278 Na\n0.117250 0.337912 0.571722 Na\n0.382750 0.337912 0.071722 Na\n0.617250 0.662088 0.928278 Na\n0.607044 0.474628 0.304161 Ca\n0.392956 0.525372 0.695839 Ca\n0.107044 0.525372 0.195839 Ca\n0.892956 0.474628 0.804161 Ca\n0.599662 0.978885 0.287167 Zr\n0.400338 0.021115 0.712833 Zr\n0.099662 0.021115 0.212833 Zr\n0.900338 0.978885 0.787167 Zr\n0.372528 0.866285 0.057823 Fe\n0.627472 0.133715 0.942177 Fe\n0.872528 0.133715 0.442177 Fe\n0.127472 0.866285 0.557823 Fe\n0.827996 0.329599 0.117507 Si\n0.172004 0.670401 0.882493 Si\n0.327996 0.670401 0.382493 Si\n0.672004 0.329599 0.617507 Si\n0.830626 0.780553 0.120136 Si\n0.169374 0.219447 0.879864 Si\n0.330626 0.219447 0.379864 Si\n0.669374 0.780553 0.620136 Si\n0.720132 0.907454 0.478662 O\n0.279868 0.092546 0.521338 O\n0.220132 0.092546 0.021338 O\n0.779868 0.907454 0.978662 O\n0.246357 0.794156 0.253171 O\n0.753643 0.205844 0.746829 O\n0.746357 0.205844 0.246829 O\n0.253643 0.794156 0.753171 O\n0.485813 0.730378 0.375483 O\n0.514187 0.269622 0.624517 O\n0.985813 0.269622 0.124517 O\n0.014187 0.730378 0.875483 O\n0.734400 0.783375 0.240979 O\n0.265600 0.216625 0.759021 O\n0.234400 0.216625 0.259021 O\n0.765600 0.783375 0.740979 O\n0.984024 0.821903 0.153424 O\n0.015976 0.178097 0.846576 O\n0.484024 0.178097 0.346576 O\n0.515976 0.821903 0.653424 O\n0.828741 0.549370 0.130341 O\n0.171259 0.450630 0.869659 O\n0.328741 0.450630 0.369659 O\n0.671259 0.549370 0.630341 O\n0.242681 0.663538 0.016665 O\n0.757319 0.336462 0.983335 O\n0.742681 0.336462 0.483335 O\n0.257319 0.663538 0.516665 O\n0.487289 0.958682 0.882710 O\n0.512711 0.041318 0.117290 O\n0.987289 0.041318 0.617290 O\n0.012711 0.958682 0.382710 O\n0.503637 0.589528 0.116709 F\n0.496363 0.410472 0.883291 F\n0.003637 0.410472 0.383291 F\n0.996363 0.589528 0.616709 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Zr",
"Fe",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Fe-Na-O-Si-Zr",
"density": 3.602273280013547,
"density_atomic": 0.07873212454711245,
"volume": 762.0777458392686,
"volume_molar": 7.648899092512632,
"formula_full": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4",
"formula_reduced": "NaCaZrFeSi2O8F",
"formula_anonymous": "ABCDEF2G8",
"energy": -481.02136845,
"energy_per_atom": -8.0170228075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.16536845,
"band_gap": 3.7187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.724000Z",
"spacegroup": 14
},
{
"id": "mp-863003",
"created_at": "2022-09-04T14:39:28.127261Z",
"structure_string": "Na1 Al6 Fe3 Si6 B3 H3 O30 F1\n1.0\n5.234752 -8.037285 0.000000\n5.234752 8.037285 0.000000\n-7.105459 0.000000 6.443060\nNa Al Fe Si B H O F\n1 6 3 6 3 3 30 1\ndirect\n0.219193 0.219193 0.219193 Na\n0.906405 0.572860 0.349263 Al\n0.349263 0.906405 0.572860 Al\n0.572860 0.349263 0.906405 Al\n0.349263 0.572860 0.906405 Al\n0.906405 0.349263 0.572860 Al\n0.572860 0.906405 0.349263 Al\n0.576693 0.743648 0.576693 Fe\n0.576693 0.576693 0.743648 Fe\n0.743648 0.576693 0.576693 Fe\n0.187735 0.994072 0.805322 Si\n0.805322 0.187735 0.994072 Si\n0.994072 0.805322 0.187735 Si\n0.805322 0.994072 0.187735 Si\n0.187735 0.805322 0.994072 Si\n0.994072 0.187735 0.805322 Si\n0.560193 0.226575 0.560193 B\n0.560193 0.560193 0.226575 B\n0.226575 0.560193 0.560193 B\n0.245066 0.642834 0.245066 H\n0.245066 0.245066 0.642834 H\n0.642834 0.245066 0.245066 H\n0.528304 0.342087 0.528303 O\n0.528304 0.528304 0.342087 O\n0.342087 0.528304 0.528304 O\n0.375594 0.781934 0.375594 O\n0.375594 0.375594 0.781934 O\n0.781934 0.375594 0.375594 O\n0.160213 0.880705 0.160213 O\n0.160213 0.160213 0.880705 O\n0.880705 0.160213 0.160213 O\n0.993169 0.273166 0.993169 O\n0.993169 0.993169 0.273166 O\n0.273166 0.993169 0.993169 O\n0.969220 0.765451 0.585356 O\n0.585356 0.969220 0.765451 O\n0.765451 0.585356 0.969220 O\n0.585356 0.765451 0.969220 O\n0.969220 0.585356 0.765451 O\n0.765451 0.969220 0.585356 O\n0.364178 0.078736 0.793006 O\n0.793006 0.364178 0.078736 O\n0.078736 0.793006 0.364178 O\n0.793006 0.078736 0.364178 O\n0.364178 0.793006 0.078736 O\n0.078736 0.364178 0.793006 O\n0.651842 0.502606 0.168369 O\n0.168369 0.651842 0.502606 O\n0.502606 0.168369 0.651842 O\n0.168369 0.502606 0.651842 O\n0.651842 0.168369 0.502606 O\n0.502606 0.651842 0.168369 O\n0.849422 0.849422 0.849422 F\n",
"nsites": 53,
"nelements": 8,
"elements": [
"Na",
"Al",
"Fe",
"Si",
"B",
"H",
"O",
"F"
],
"chemical_system": "Al-B-F-Fe-H-Na-O-Si",
"density": 3.232390442334303,
"density_atomic": 0.0977570794302541,
"volume": 542.160223166379,
"volume_molar": 6.160311657322541,
"formula_full": "Na1 Al6 Fe3 Si6 B3 H3 O30 F1",
"formula_reduced": "NaAl6Fe3Si6B3H3O30F",
"formula_anonymous": "ABC3D3E3F6G6H30",
"energy": -415.61433921,
"energy_per_atom": -7.84177998509434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.77433921,
"band_gap": 0.7949000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.182000Z",
"spacegroup": 160
}
]
}