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=12139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12137",
"results": [
{
"id": "mp-1200711",
"created_at": "2022-09-04T14:43:08.071733Z",
"structure_string": "Sb8 H32 C12 S4 Cl24 O20\n1.0\n33.277729 0.000000 0.000000\n0.000000 6.553866 0.000000\n0.000000 3.296596 8.412322\nSb H C S Cl O\n8 32 12 4 24 20\ndirect\n0.105245 0.466644 0.418029 Sb\n0.605245 0.533356 0.081971 Sb\n0.894755 0.533356 0.581971 Sb\n0.394755 0.466644 0.918029 Sb\n0.170372 0.339025 0.699696 Sb\n0.670372 0.660975 0.800304 Sb\n0.829628 0.660975 0.300304 Sb\n0.329628 0.339025 0.199696 Sb\n0.085730 0.757040 0.750988 H\n0.585730 0.242960 0.749012 H\n0.914270 0.242960 0.249012 H\n0.414270 0.757040 0.250988 H\n0.076471 0.742347 0.950064 H\n0.576471 0.257653 0.549936 H\n0.923529 0.257653 0.049936 H\n0.423529 0.742347 0.450064 H\n0.003545 0.831872 0.888104 H\n0.503545 0.168128 0.611896 H\n0.996455 0.168128 0.111896 H\n0.496455 0.831872 0.388104 H\n0.017569 0.608822 0.830579 H\n0.517569 0.391178 0.669421 H\n0.982431 0.391178 0.169421 H\n0.482431 0.608822 0.330579 H\n0.011731 0.873741 0.683452 H\n0.511731 0.126259 0.816548 H\n0.988269 0.126259 0.316548 H\n0.488269 0.873741 0.183452 H\n0.194504 0.331231 0.295140 H\n0.694504 0.668769 0.204860 H\n0.805496 0.668769 0.704860 H\n0.305496 0.331231 0.795140 H\n0.167770 0.072410 0.358618 H\n0.667770 0.927590 0.141382 H\n0.832230 0.927590 0.641382 H\n0.332230 0.072410 0.858618 H\n0.209418 0.109065 0.472457 H\n0.709418 0.890935 0.027543 H\n0.790582 0.890935 0.527543 H\n0.290582 0.109065 0.972457 H\n0.183898 0.190239 0.397142 C\n0.683898 0.809761 0.102858 C\n0.816102 0.809761 0.602858 C\n0.316102 0.190239 0.897142 C\n0.066685 0.818105 0.825306 C\n0.566685 0.181895 0.674694 C\n0.933315 0.181895 0.174694 C\n0.433315 0.818105 0.325306 C\n0.022086 0.784245 0.805461 C\n0.522086 0.215755 0.694539 C\n0.977914 0.215755 0.194539 C\n0.477914 0.784245 0.305461 C\n0.079742 0.100404 0.773981 S\n0.579743 0.899596 0.726019 S\n0.920258 0.899596 0.226019 S\n0.420258 0.100404 0.273981 S\n0.142812 0.738134 0.220972 Cl\n0.642812 0.261866 0.279028 Cl\n0.857188 0.261866 0.779028 Cl\n0.357188 0.738134 0.720972 Cl\n0.086883 0.286248 0.246209 Cl\n0.586883 0.713752 0.253791 Cl\n0.913117 0.713752 0.753791 Cl\n0.413117 0.286248 0.746209 Cl\n0.047247 0.678869 0.386739 Cl\n0.547247 0.321131 0.113261 Cl\n0.952753 0.321131 0.613261 Cl\n0.452753 0.678869 0.886739 Cl\n0.222720 0.578059 0.566016 Cl\n0.722720 0.421941 0.933984 Cl\n0.777280 0.421941 0.433984 Cl\n0.277280 0.578059 0.066016 Cl\n0.170783 0.437567 0.923273 Cl\n0.670783 0.562433 0.576727 Cl\n0.829217 0.562433 0.076727 Cl\n0.329217 0.437567 0.423273 Cl\n0.213270 0.033204 0.797710 Cl\n0.713270 0.966796 0.702290 Cl\n0.786730 0.966796 0.202290 Cl\n0.286730 0.033204 0.297710 Cl\n0.125314 0.539744 0.599533 O\n0.625314 0.460256 0.900467 O\n0.874686 0.460256 0.400467 O\n0.374686 0.539744 0.099533 O\n0.124596 0.095054 0.809935 O\n0.624596 0.904946 0.690065 O\n0.875404 0.904946 0.190065 O\n0.375404 0.095054 0.309935 O\n0.073925 0.198920 0.594342 O\n0.573925 0.801080 0.905658 O\n0.926075 0.801080 0.405658 O\n0.426075 0.198920 0.094342 O\n0.156723 0.261770 0.494796 O\n0.656723 0.738230 0.005204 O\n0.843277 0.738230 0.505204 O\n0.343277 0.261770 0.994796 O\n0.055541 0.199262 0.861472 O\n0.555541 0.800738 0.638528 O\n0.944459 0.800738 0.138528 O\n0.444459 0.199262 0.361472 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-Sb",
"density": 2.2170426020284206,
"density_atomic": 0.0545045644878459,
"volume": 1834.7087246665228,
"volume_molar": 11.048874193541884,
"formula_full": "Sb8 H32 C12 S4 Cl24 O20",
"formula_reduced": "Sb2H8C3SCl6O5",
"formula_anonymous": "AB2C3D5E6F8",
"energy": -504.54991934,
"energy_per_atom": -5.0454991933999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.07391934,
"band_gap": 2.5541,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.682000Z",
"spacegroup": 14
},
{
"id": "mp-705041",
"created_at": "2022-09-04T14:43:13.728932Z",
"structure_string": "Fe8 P12 C32 N12 Cl16 O32\n1.0\n16.974997 0.000000 0.000000\n0.000000 8.247626 0.000000\n0.000000 2.048338 15.591255\nFe P C N Cl O\n8 12 32 12 16 32\ndirect\n0.498044 0.899689 0.898942 Fe\n0.490438 0.361756 0.255098 Fe\n0.416082 0.689877 0.803117 Fe\n0.916082 0.310123 0.196883 Fe\n0.990438 0.638244 0.744902 Fe\n0.901326 0.604048 0.597724 Fe\n0.401326 0.395952 0.402276 Fe\n0.998044 0.100311 0.101058 Fe\n0.734478 0.952692 0.083541 P\n0.637990 0.646733 0.446775 P\n0.033970 0.580434 0.615805 P\n0.234478 0.047308 0.916459 P\n0.157002 0.683543 0.499084 P\n0.258385 0.785761 0.041604 P\n0.866821 0.159935 0.096907 P\n0.758385 0.214239 0.958396 P\n0.657002 0.316457 0.500916 P\n0.137990 0.353267 0.553225 P\n0.366821 0.840065 0.903093 P\n0.533970 0.419566 0.384195 P\n0.481936 0.579487 0.221533 C\n0.305032 0.357059 0.356574 C\n0.981936 0.420513 0.778467 C\n0.499030 0.021667 0.984177 C\n0.412886 0.180478 0.441870 C\n0.519367 0.722426 0.975419 C\n0.896684 0.564052 0.489752 C\n0.805032 0.642941 0.643426 C\n0.477216 0.082008 0.824665 C\n0.401794 0.862683 0.720682 C\n0.396684 0.435948 0.510248 C\n0.096035 0.117440 0.147010 C\n0.079745 0.640242 0.803687 C\n0.579745 0.359758 0.196313 C\n0.019367 0.277574 0.024581 C\n0.888487 0.386253 0.629561 C\n0.977216 0.917992 0.175335 C\n0.502485 0.617690 0.749911 C\n0.330071 0.599670 0.764366 C\n0.924986 0.483515 0.114061 C\n0.002485 0.382310 0.250089 C\n0.504624 0.146259 0.292504 C\n0.901794 0.137317 0.279318 C\n0.830071 0.400330 0.235634 C\n0.907716 0.679600 0.813335 C\n0.596035 0.882560 0.852990 C\n0.912886 0.819522 0.558130 C\n0.424986 0.516485 0.885939 C\n0.004624 0.853741 0.707496 C\n0.388487 0.613747 0.370439 C\n0.999030 0.978333 0.015823 C\n0.407716 0.320400 0.186665 C\n0.834041 0.264793 0.007820 N\n0.703852 0.066318 0.999667 N\n0.203852 0.933682 0.000333 N\n0.085986 0.722909 0.558213 N\n0.810572 0.003658 0.131785 N\n0.683666 0.501466 0.504179 N\n0.183666 0.498534 0.495821 N\n0.334041 0.735207 0.992180 N\n0.310572 0.996342 0.868215 N\n0.585986 0.277091 0.441787 N\n0.069752 0.395772 0.615254 N\n0.569752 0.604228 0.384746 N\n0.247600 0.277388 0.947364 Cl\n0.290486 0.828773 0.161214 Cl\n0.186283 0.590291 0.070315 Cl\n0.790486 0.171227 0.838786 Cl\n0.686283 0.409709 0.929685 Cl\n0.644018 0.917880 0.167100 Cl\n0.096414 0.194487 0.475302 Cl\n0.747600 0.722612 0.052636 Cl\n0.753766 0.188533 0.473092 Cl\n0.596414 0.805513 0.524698 Cl\n0.144018 0.082120 0.832900 Cl\n0.136594 0.787031 0.375921 Cl\n0.220922 0.212336 0.619395 Cl\n0.720922 0.787664 0.380605 Cl\n0.636594 0.212969 0.624079 Cl\n0.253766 0.811467 0.526908 Cl\n0.537546 0.615476 0.026787 O\n0.999207 0.901023 0.959386 O\n0.138174 0.642187 0.841708 O\n0.638174 0.357813 0.158292 O\n0.417192 0.045601 0.472365 O\n0.889798 0.033648 0.334791 O\n0.375861 0.752158 0.355134 O\n0.895500 0.535433 0.419443 O\n0.467347 0.204924 0.781391 O\n0.557671 0.569013 0.718318 O\n0.037546 0.384524 0.973213 O\n0.478606 0.717243 0.196035 O\n0.917192 0.954399 0.527635 O\n0.774638 0.458147 0.262408 O\n0.967347 0.795076 0.218609 O\n0.875861 0.247842 0.644866 O\n0.657429 0.868011 0.823183 O\n0.978606 0.282757 0.803965 O\n0.499207 0.098977 0.040614 O\n0.389798 0.966352 0.665209 O\n0.057671 0.430987 0.281682 O\n0.355376 0.294318 0.143316 O\n0.855376 0.705682 0.856684 O\n0.517141 0.009019 0.312967 O\n0.395500 0.464567 0.580557 O\n0.745134 0.668666 0.673839 O\n0.017141 0.990981 0.687033 O\n0.429898 0.398972 0.934535 O\n0.274638 0.541853 0.737592 O\n0.245134 0.331334 0.326161 O\n0.929898 0.601028 0.065465 O\n0.157429 0.131989 0.176817 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Fe",
"P",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-N-O-P",
"density": 1.8638570072061704,
"density_atomic": 0.05130955910009252,
"volume": 2182.829125105424,
"volume_molar": 11.736878791439745,
"formula_full": "Fe8 P12 C32 N12 Cl16 O32",
"formula_reduced": "Fe2P3C8N3(ClO2)4",
"formula_anonymous": "A2B3C3D4E8F8",
"energy": -793.8656536,
"energy_per_atom": -7.088086192857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -739.6776536,
"band_gap": 2.1143,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0559355,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.883000Z",
"spacegroup": 4
},
{
"id": "mp-1194924",
"created_at": "2022-09-04T14:43:12.380007Z",
"structure_string": "Ca4 H48 C8 N28 Cl4 O24\n1.0\n8.612129 0.000000 0.000000\n0.000000 11.636859 0.000000\n-6.925815 0.000000 12.717268\nCa H C N Cl O\n4 48 8 28 4 24\ndirect\n0.869973 0.144367 0.953932 Ca\n0.869973 0.355633 0.453932 Ca\n0.130027 0.855633 0.046068 Ca\n0.130027 0.644367 0.546068 Ca\n0.900141 0.664121 0.065586 H\n0.900141 0.835879 0.565586 H\n0.099859 0.335879 0.934414 H\n0.099859 0.164121 0.434414 H\n0.883689 0.650784 0.947400 H\n0.883689 0.849216 0.447400 H\n0.116311 0.349216 0.052600 H\n0.116311 0.150784 0.552600 H\n0.601665 0.711641 0.930435 H\n0.601665 0.788359 0.430435 H\n0.398335 0.288359 0.069565 H\n0.398335 0.211641 0.569565 H\n0.514599 0.007430 0.886455 H\n0.514599 0.492570 0.386455 H\n0.485401 0.992570 0.113545 H\n0.485401 0.507430 0.613545 H\n0.427511 0.868069 0.861381 H\n0.427511 0.631931 0.361381 H\n0.572489 0.131931 0.138619 H\n0.572489 0.368069 0.638619 H\n0.788728 0.390816 0.017387 H\n0.788728 0.109184 0.517387 H\n0.211272 0.609184 0.982613 H\n0.211272 0.890816 0.482613 H\n0.793462 0.408413 0.905276 H\n0.793462 0.091587 0.405276 H\n0.206538 0.591587 0.094724 H\n0.206538 0.908413 0.594724 H\n0.494861 0.431189 0.875736 H\n0.494861 0.068811 0.375736 H\n0.505139 0.568811 0.124264 H\n0.505139 0.931189 0.624264 H\n0.229499 0.184824 0.771253 H\n0.229499 0.315176 0.271253 H\n0.770501 0.815176 0.228747 H\n0.770501 0.684824 0.728747 H\n0.232548 0.334016 0.773731 H\n0.232548 0.165984 0.273731 H\n0.767452 0.665984 0.226269 H\n0.767452 0.834016 0.726269 H\n0.872820 0.209001 0.162391 H\n0.872820 0.290999 0.662391 H\n0.127180 0.790999 0.837609 H\n0.127180 0.709001 0.337609 H\n0.920416 0.079555 0.174363 H\n0.920416 0.420445 0.674363 H\n0.079584 0.920445 0.825637 H\n0.079584 0.579555 0.325637 H\n0.698192 0.877653 0.946615 C\n0.698192 0.622347 0.446615 C\n0.301808 0.122347 0.053385 C\n0.301808 0.377653 0.553385 C\n0.474095 0.254060 0.858079 C\n0.474095 0.245940 0.358079 C\n0.525905 0.745940 0.141921 C\n0.525905 0.754060 0.641921 C\n0.879199 0.709337 0.999578 N\n0.879199 0.790663 0.499578 N\n0.120801 0.290663 0.000422 N\n0.120801 0.209337 0.500422 N\n0.711876 0.761244 0.953203 N\n0.711876 0.738756 0.453203 N\n0.288124 0.238756 0.046797 N\n0.288124 0.261244 0.546797 N\n0.747412 0.355454 0.944179 N\n0.747412 0.144546 0.444179 N\n0.252588 0.644546 0.055821 N\n0.252588 0.855454 0.555821 N\n0.561669 0.355433 0.887804 N\n0.561669 0.144567 0.387804 N\n0.438331 0.644567 0.112196 N\n0.438331 0.855433 0.612196 N\n0.533070 0.920680 0.899759 N\n0.533070 0.579320 0.399759 N\n0.466930 0.079320 0.100241 N\n0.466930 0.420680 0.600241 N\n0.294943 0.258988 0.806809 N\n0.294943 0.241012 0.306809 N\n0.705057 0.741012 0.193191 N\n0.705057 0.758988 0.693191 N\n0.716633 0.113725 0.722186 N\n0.716633 0.386275 0.222186 N\n0.283367 0.886275 0.277814 N\n0.283367 0.613725 0.777814 N\n0.927924 0.977747 0.324417 Cl\n0.927924 0.522253 0.824417 Cl\n0.072076 0.022253 0.675583 Cl\n0.072076 0.477747 0.175583 Cl\n0.835827 0.940700 0.983851 O\n0.835827 0.559300 0.483851 O\n0.164173 0.059300 0.016149 O\n0.164173 0.440700 0.516149 O\n0.556925 0.159459 0.879289 O\n0.556925 0.340541 0.379289 O\n0.443075 0.840541 0.120711 O\n0.443075 0.659459 0.620711 O\n0.764565 0.030345 0.786165 O\n0.764565 0.469655 0.286165 O\n0.235435 0.969655 0.213835 O\n0.235435 0.530345 0.713835 O\n0.777772 0.213732 0.757481 O\n0.777772 0.286268 0.257481 O\n0.222228 0.786268 0.242519 O\n0.222228 0.713732 0.742519 O\n0.609212 0.098739 0.626080 O\n0.609212 0.401261 0.126080 O\n0.390788 0.901261 0.373920 O\n0.390788 0.598739 0.873920 O\n0.909871 0.147426 0.131073 O\n0.909871 0.352574 0.631073 O\n0.090129 0.852574 0.868927 O\n0.090129 0.647426 0.368927 O\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Ca",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Ca-Cl-H-N-O",
"density": 1.593131375640864,
"density_atomic": 0.09101602556324019,
"volume": 1274.5008286414388,
"volume_molar": 6.616571886909814,
"formula_full": "Ca4 H48 C8 N28 Cl4 O24",
"formula_reduced": "CaH12C2N7ClO6",
"formula_anonymous": "ABC2D6E7F12",
"energy": -710.19768228,
"energy_per_atom": -6.12239381275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -681.14568228,
"band_gap": 3.1666,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0963895,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.126000Z",
"spacegroup": 14
},
{
"id": "mp-1201712",
"created_at": "2022-09-04T14:43:13.369328Z",
"structure_string": "H28 C8 S8 N16 Cl4 O12\n1.0\n5.358927 0.000000 0.000000\n0.000000 10.159083 0.000000\n0.000000 0.000000 17.224718\nH C S N Cl O\n28 8 8 16 4 12\ndirect\n0.285916 0.028550 0.701905 H\n0.214084 0.971450 0.201905 H\n0.714084 0.528550 0.798095 H\n0.785916 0.471450 0.298095 H\n0.457342 0.167207 0.736343 H\n0.042658 0.832793 0.236343 H\n0.542658 0.667207 0.763657 H\n0.957342 0.332793 0.263657 H\n0.902255 0.085013 0.616029 H\n0.597745 0.914987 0.116029 H\n0.097745 0.585013 0.883971 H\n0.402255 0.414987 0.383971 H\n0.196661 0.688662 0.590617 H\n0.303339 0.311338 0.090617 H\n0.803339 0.188662 0.909383 H\n0.696661 0.811338 0.409383 H\n0.230070 0.623021 0.494867 H\n0.269930 0.376979 0.994867 H\n0.769930 0.123021 0.005133 H\n0.730070 0.876979 0.505133 H\n0.139689 0.599085 0.355482 H\n0.360311 0.400915 0.855482 H\n0.860311 0.099085 0.144518 H\n0.639689 0.900915 0.644518 H\n0.431855 0.622664 0.354623 H\n0.068145 0.377336 0.854623 H\n0.568145 0.122664 0.145377 H\n0.931855 0.877336 0.645377 H\n0.189224 0.210813 0.658415 C\n0.310776 0.789187 0.158415 C\n0.810776 0.710813 0.841585 C\n0.689224 0.289187 0.341585 C\n0.992303 0.388452 0.588909 C\n0.507697 0.611548 0.088909 C\n0.007697 0.888452 0.911091 C\n0.492303 0.111548 0.411091 C\n0.255505 0.376900 0.648071 S\n0.244495 0.623100 0.148071 S\n0.744495 0.876900 0.851929 S\n0.755505 0.123100 0.351929 S\n0.883723 0.545635 0.553912 S\n0.616277 0.454365 0.053912 S\n0.116277 0.045635 0.946088 S\n0.383723 0.954365 0.446088 S\n0.322042 0.128931 0.700651 N\n0.177958 0.871069 0.200651 N\n0.677958 0.628931 0.799349 N\n0.822042 0.371069 0.299349 N\n0.985112 0.179484 0.616077 N\n0.514888 0.820516 0.116077 N\n0.014888 0.679484 0.883923 N\n0.485112 0.320516 0.383923 N\n0.873306 0.279213 0.577012 N\n0.626694 0.720787 0.077012 N\n0.126694 0.779213 0.922988 N\n0.373306 0.220787 0.422988 N\n0.125839 0.636329 0.544221 N\n0.374161 0.363671 0.044221 N\n0.874161 0.136329 0.955779 N\n0.625839 0.863671 0.455779 N\n0.793846 0.684012 0.299102 Cl\n0.706154 0.315988 0.799102 Cl\n0.206154 0.184012 0.200898 Cl\n0.293846 0.815988 0.700898 Cl\n0.733772 0.599596 0.615822 O\n0.766228 0.400404 0.115822 O\n0.266228 0.099596 0.884178 O\n0.233772 0.900404 0.384178 O\n0.778977 0.518636 0.478806 O\n0.721023 0.481364 0.978806 O\n0.221023 0.018636 0.021194 O\n0.278977 0.981364 0.521194 O\n0.298838 0.568718 0.378480 O\n0.201162 0.431282 0.878480 O\n0.701162 0.068718 0.121520 O\n0.798838 0.931282 0.621520 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S",
"density": 1.6623019490252637,
"density_atomic": 0.08104554036484432,
"volume": 937.744379985244,
"volume_molar": 7.430564017329034,
"formula_full": "H28 C8 S8 N16 Cl4 O12",
"formula_reduced": "H7C2S2N4ClO3",
"formula_anonymous": "AB2C2D3E4F7",
"energy": -449.46123331,
"energy_per_atom": -5.91396359618421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.98523331,
"band_gap": 3.6582,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1050529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.717000Z",
"spacegroup": 19
},
{
"id": "mp-757109",
"created_at": "2022-09-04T14:43:12.316157Z",
"structure_string": "Li12 V2 Co2 P4 C4 O28\n1.0\n0.472421 4.979416 6.541002\n-0.471750 -4.980028 6.541584\n8.496609 0.136182 0.000428\nLi V Co P C O\n12 2 2 4 4 28\ndirect\n0.521947 0.728154 0.105846 Li\n0.021824 0.228081 0.105814 Li\n0.477195 0.272848 0.896210 Li\n0.977156 0.772871 0.896203 Li\n0.145103 0.877153 0.277837 Li\n0.645086 0.377190 0.277887 Li\n0.372845 0.104936 0.277901 Li\n0.872801 0.604922 0.277912 Li\n0.626195 0.892301 0.723715 Li\n0.126282 0.392405 0.723597 Li\n0.857720 0.123617 0.723639 Li\n0.357731 0.623384 0.723441 Li\n0.770684 0.979314 0.327173 V\n0.270563 0.479473 0.327184 V\n0.730808 0.519172 0.670305 Co\n0.230817 0.019157 0.670333 Co\n0.492141 0.757823 0.412483 P\n0.992122 0.257874 0.412459 P\n0.509626 0.240328 0.590309 P\n0.009660 0.740370 0.590312 P\n0.710680 0.039321 0.036264 C\n0.210707 0.539351 0.036236 C\n0.286064 0.964029 0.960203 C\n0.786000 0.463978 0.960203 C\n0.835007 0.914975 0.066665 O\n0.335015 0.414979 0.066636 O\n0.321506 0.928577 0.102640 O\n0.821453 0.428525 0.102656 O\n0.618255 0.131742 0.157919 O\n0.118285 0.631804 0.157908 O\n0.459957 0.290047 0.425163 O\n0.960007 0.790077 0.425165 O\n0.334565 0.915376 0.435908 O\n0.834576 0.415435 0.435965 O\n0.666671 0.083189 0.569444 O\n0.166810 0.583300 0.569434 O\n0.544244 0.705606 0.576397 O\n0.044313 0.205633 0.576373 O\n0.377113 0.873402 0.836518 O\n0.876874 0.373156 0.836531 O\n0.678401 0.071628 0.893120 O\n0.178414 0.571675 0.893085 O\n0.161212 0.088456 0.932827 O\n0.661335 0.588592 0.932844 O\n0.453241 0.613482 0.306493 O\n0.953148 0.113556 0.306502 O\n0.636550 0.796774 0.306599 O\n0.136489 0.296866 0.306516 O\n0.549385 0.386855 0.694287 O\n0.049347 0.886936 0.694338 O\n0.362979 0.200691 0.694320 O\n0.863098 0.700607 0.694271 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"V",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P-V",
"density": 2.7729956759669516,
"density_atomic": 0.09408478823191226,
"volume": 552.6929589491526,
"volume_molar": 6.400759222793651,
"formula_full": "Li12 V2 Co2 P4 C4 O28",
"formula_reduced": "Li6VCoP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -375.34184926,
"energy_per_atom": -7.218112485769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.42984926,
"band_gap": 0.6558999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0363404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.667000Z",
"spacegroup": 6
},
{
"id": "mp-694049",
"created_at": "2022-09-04T14:43:12.674279Z",
"structure_string": "Na2 Ca8 Ta2 Ti8 Si10 O50\n1.0\n5.515851 0.000000 0.000000\n-1.450486 5.327396 0.000000\n-0.933211 -1.191793 32.812295\nNa Ca Ta Ti Si O\n2 8 2 8 10 50\ndirect\n0.672203 0.331839 0.254677 Na\n0.270465 0.931272 0.455538 Na\n0.073696 0.729103 0.048290 Ca\n0.871205 0.528400 0.649521 Ca\n0.531656 0.875182 0.146022 Ca\n0.472760 0.129403 0.849441 Ca\n0.131967 0.472486 0.346084 Ca\n0.729542 0.070303 0.549069 Ca\n0.329323 0.672412 0.749456 Ca\n0.929968 0.273357 0.948940 Ca\n0.105695 0.107535 0.199855 Ta\n0.700535 0.703215 0.401674 Ta\n0.505918 0.500290 0.997520 Ti\n0.300989 0.304673 0.096914 Ti\n0.896309 0.898010 0.299766 Ti\n0.493399 0.496404 0.501526 Ti\n0.299967 0.295151 0.599909 Ti\n0.097985 0.103204 0.699054 Ti\n0.904979 0.899443 0.798463 Ti\n0.700140 0.705686 0.897998 Ti\n0.881510 0.521501 0.147480 Si\n0.481696 0.118582 0.348947 Si\n0.080165 0.716456 0.551451 Si\n0.720642 0.080693 0.048901 Si\n0.679430 0.318489 0.750424 Si\n0.321429 0.684817 0.250971 Si\n0.280665 0.919593 0.949617 Si\n0.918666 0.282051 0.452474 Si\n0.517228 0.878018 0.650794 Si\n0.118995 0.479947 0.850009 Si\n0.713505 0.838088 0.018192 O\n0.141391 0.570165 0.121495 O\n0.307288 0.444039 0.219073 O\n0.330176 0.467390 0.049160 O\n0.641139 0.514990 0.116510 O\n0.842035 0.260290 0.172886 O\n0.748219 0.164721 0.325168 O\n0.902954 0.039928 0.420769 O\n0.927127 0.064659 0.249449 O\n0.767355 0.337899 0.022331 O\n0.960375 0.087149 0.080669 O\n0.241779 0.112828 0.317858 O\n0.438479 0.856837 0.374591 O\n0.280155 0.137313 0.148873 O\n0.344194 0.759941 0.527028 O\n0.462256 0.035152 0.075444 O\n0.508361 0.633977 0.620249 O\n0.524501 0.662910 0.451197 O\n0.358308 0.931361 0.221699 O\n0.561111 0.698201 0.282108 O\n0.837506 0.709193 0.520588 O\n0.032055 0.458765 0.578475 O\n0.876727 0.733238 0.350098 O\n0.887401 0.763651 0.178508 O\n0.936817 0.364312 0.723806 O\n0.067780 0.641810 0.277815 O\n0.111062 0.236959 0.819258 O\n0.127731 0.265664 0.651195 O\n0.954324 0.528769 0.423283 O\n0.160129 0.296281 0.483261 O\n0.436176 0.309930 0.719614 O\n0.634845 0.061155 0.777208 O\n0.464254 0.325254 0.551523 O\n0.485113 0.361283 0.379980 O\n0.537882 0.966002 0.922927 O\n0.666545 0.240806 0.479764 O\n0.729422 0.867281 0.850319 O\n0.562771 0.135820 0.624385 O\n0.758985 0.885059 0.682146 O\n0.037636 0.911669 0.918784 O\n0.235920 0.662127 0.976324 O\n0.066917 0.928914 0.750755 O\n0.084592 0.958091 0.582829 O\n0.259950 0.833698 0.677671 O\n0.165243 0.737016 0.823338 O\n0.360098 0.486552 0.881406 O\n0.667834 0.529766 0.949833 O\n0.685938 0.559907 0.781679 O\n0.861388 0.435298 0.876752 O\n0.287117 0.160372 0.980947 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Ta",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Si-Ta-Ti",
"density": 3.775522846627666,
"density_atomic": 0.0829709138017225,
"volume": 964.1933098528701,
"volume_molar": 7.258134789730349,
"formula_full": "Na2 Ca8 Ta2 Ti8 Si10 O50",
"formula_reduced": "NaCa4TaTi4(SiO5)5",
"formula_anonymous": "ABC4D4E5F25",
"energy": -680.00972586,
"energy_per_atom": -8.50012157325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.65972586,
"band_gap": 2.8068000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.421000Z",
"spacegroup": 1
},
{
"id": "mp-1233236",
"created_at": "2022-09-04T14:43:16.578882Z",
"structure_string": "Ba1 Ca1 V2 Ni3 H2 O10\n1.0\n0.000000 -5.985562 0.000000\n4.828740 -2.992781 -2.716015\n4.554380 -2.992781 6.027070\nBa Ca V Ni H O\n1 1 2 3 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ca\n0.583703 0.174104 0.658490 V\n0.416297 0.825896 0.341510 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.257172 0.723364 0.762291 H\n0.742828 0.276636 0.237709 H\n0.245455 0.239899 0.794265 O\n0.720381 0.239899 0.794265 O\n0.754545 0.760101 0.205735 O\n0.279619 0.760101 0.205735 O\n0.719793 0.863662 0.696752 O\n0.280207 0.136338 0.303248 O\n0.361149 0.715474 0.562228 O\n0.638851 0.284526 0.437772 O\n0.198184 0.705789 0.897842 O\n0.801816 0.294211 0.102158 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"V",
"Ni",
"H",
"O"
],
"chemical_system": "Ba-Ca-H-Ni-O-V",
"density": 4.129816665277668,
"density_atomic": 0.07653922671143767,
"volume": 248.23872432932126,
"volume_molar": 7.868044947336891,
"formula_full": "Ba1 Ca1 V2 Ni3 H2 O10",
"formula_reduced": "BaCaV2Ni3(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -129.88030902,
"energy_per_atom": -6.835805737894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.98730902,
"band_gap": 0.4437000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.033000Z",
"spacegroup": 12
},
{
"id": "mp-1207539",
"created_at": "2022-09-04T14:43:12.467458Z",
"structure_string": "Zn4 P6 H20 C2 N6 O24\n1.0\n5.242386 0.000000 -0.015841\n0.000000 7.935015 0.000000\n-0.015886 0.000000 16.679837\nZn P H C N O\n4 6 20 2 6 24\ndirect\n0.303800 0.002757 0.079124 Zn\n0.696200 0.502757 0.920876 Zn\n0.299141 0.224899 0.414534 Zn\n0.700859 0.724899 0.585466 Zn\n0.204709 0.601311 0.499249 P\n0.795291 0.101311 0.500751 P\n0.046174 0.121758 0.246426 P\n0.953826 0.621758 0.753574 P\n0.196274 0.618953 0.010797 P\n0.803725 0.118953 0.989203 P\n0.144349 0.031997 0.830445 H\n0.855651 0.531997 0.169555 H\n0.782493 0.034399 0.338560 H\n0.217507 0.534399 0.661440 H\n0.180657 0.345036 0.041130 H\n0.819343 0.845036 0.958870 H\n0.317835 0.768320 0.230197 H\n0.682165 0.268320 0.769803 H\n0.898215 0.464969 0.306844 H\n0.101785 0.964969 0.693156 H\n0.597451 0.650077 0.136897 H\n0.402549 0.150077 0.863103 H\n0.333848 0.707554 0.329246 H\n0.666152 0.207554 0.670754 H\n0.174260 0.875894 0.461584 H\n0.825740 0.375894 0.538416 H\n0.773024 0.180851 0.148978 H\n0.226976 0.680851 0.851022 H\n0.332748 0.035642 0.626687 H\n0.667252 0.535642 0.373313 H\n0.383860 0.112595 0.742366 C\n0.616140 0.612595 0.257634 C\n0.392149 0.687946 0.271696 N\n0.607851 0.187946 0.728304 N\n0.253951 0.041025 0.682234 N\n0.746049 0.541025 0.317766 N\n0.288593 0.112153 0.816921 N\n0.711407 0.612153 0.183079 N\n0.314179 0.460085 0.448283 O\n0.685821 0.960085 0.551717 O\n0.223983 0.456678 0.065961 O\n0.776017 0.956678 0.934039 O\n0.646995 0.130968 0.421318 O\n0.353005 0.630968 0.578682 O\n0.081233 0.072334 0.480667 O\n0.918767 0.572334 0.519333 O\n0.223265 0.019757 0.193068 O\n0.776735 0.519757 0.806932 O\n0.654180 0.091122 0.068141 O\n0.345820 0.591122 0.931859 O\n0.304860 0.759118 0.063521 O\n0.695140 0.259118 0.936479 O\n0.235285 0.762148 0.442776 O\n0.764715 0.262148 0.557224 O\n0.118466 0.485605 0.707103 O\n0.881534 0.985605 0.292897 O\n0.088823 0.149903 0.010602 O\n0.911177 0.649903 0.989398 O\n0.173888 0.243695 0.304658 O\n0.826112 0.743695 0.695342 O\n0.861066 0.238251 0.195355 O\n0.138934 0.738251 0.804645 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.296731944632172,
"density_atomic": 0.08935613793813092,
"volume": 693.8527271951707,
"volume_molar": 6.739481919159997,
"formula_full": "Zn4 P6 H20 C2 N6 O24",
"formula_reduced": "Zn2P3H10C(NO4)3",
"formula_anonymous": "AB2C3D3E10F12",
"energy": -393.14953996,
"energy_per_atom": -6.341121612258065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.49553996,
"band_gap": 4.3833,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.950000Z",
"spacegroup": 4
},
{
"id": "mp-866302",
"created_at": "2022-09-04T14:43:12.988352Z",
"structure_string": "Ba2 Na2 P6 H6 N6 O12\n1.0\n5.251311 5.464696 0.000000\n-5.251311 5.464696 0.000000\n0.000000 3.450221 7.213240\nBa Na P H N O\n2 2 6 6 6 12\ndirect\n0.568817 0.568817 0.696579 Ba\n0.431183 0.431183 0.303421 Ba\n0.817983 0.182017 0.500000 Na\n0.182017 0.817983 0.500000 Na\n0.656623 0.939433 0.234848 P\n0.060567 0.343377 0.765152 P\n0.343377 0.060567 0.765152 P\n0.939433 0.656623 0.234848 P\n0.799771 0.799771 0.913499 P\n0.200229 0.200229 0.086501 P\n0.935531 0.935531 0.292906 H\n0.064469 0.064469 0.707094 H\n0.741167 0.102429 0.917979 H\n0.897571 0.258833 0.082021 H\n0.258833 0.897571 0.082021 H\n0.102429 0.741167 0.917979 H\n0.713386 0.968211 0.006724 N\n0.031789 0.286614 0.993276 N\n0.286614 0.031789 0.993276 N\n0.968211 0.713386 0.006724 N\n0.837154 0.837154 0.305843 N\n0.162846 0.162846 0.694157 N\n0.648005 0.129271 0.260544 O\n0.870729 0.351995 0.739456 O\n0.351995 0.870729 0.739456 O\n0.129271 0.648005 0.260544 O\n0.493792 0.794826 0.338709 O\n0.205174 0.506208 0.661290 O\n0.506208 0.205174 0.661290 O\n0.794826 0.493792 0.338709 O\n0.647621 0.647621 0.975539 O\n0.352379 0.352379 0.024461 O\n0.888172 0.888172 0.705226 O\n0.111828 0.111828 0.294774 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Ba",
"Na",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ba-H-N-Na-O-P",
"density": 3.162917956008466,
"density_atomic": 0.0821267794156837,
"volume": 413.9940740633382,
"volume_molar": 7.332737022986141,
"formula_full": "Ba2 Na2 P6 H6 N6 O12",
"formula_reduced": "BaNaP3H3(NO2)3",
"formula_anonymous": "ABC3D3E3F6",
"energy": -235.09127331,
"energy_per_atom": -6.914449214999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.68127331,
"band_gap": 4.8274,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.186000Z",
"spacegroup": 12
},
{
"id": "mp-1180232",
"created_at": "2022-09-04T14:43:08.979181Z",
"structure_string": "Na2 Ca4 Al4 As4 O22 F8\n1.0\n10.927958 0.000000 0.000000\n0.000000 5.620281 0.000000\n0.000000 2.527088 9.371749\nNa Ca Al As O F\n2 4 4 4 22 8\ndirect\n0.750000 0.498377 0.829074 Na\n0.250000 0.501623 0.170926 Na\n0.913842 0.107427 0.641568 Ca\n0.413842 0.892573 0.358432 Ca\n0.086158 0.892573 0.358432 Ca\n0.586158 0.107427 0.641568 Ca\n0.909449 0.484544 0.237222 Al\n0.409449 0.515456 0.762778 Al\n0.090551 0.515456 0.762778 Al\n0.590551 0.484544 0.237222 Al\n0.750000 0.875029 0.002744 As\n0.250000 0.124971 0.997256 As\n0.750000 0.676898 0.460416 As\n0.250000 0.323102 0.539584 As\n0.750000 0.366716 0.275566 O\n0.250000 0.633284 0.724434 O\n0.068734 0.796714 0.844903 O\n0.568734 0.203286 0.155097 O\n0.931266 0.203286 0.155097 O\n0.431266 0.796714 0.844903 O\n0.750000 0.953081 0.820247 O\n0.250000 0.046919 0.179753 O\n0.877320 0.697986 0.057625 O\n0.377320 0.302014 0.942375 O\n0.122680 0.302014 0.942375 O\n0.622680 0.697986 0.057625 O\n0.750000 0.385972 0.572713 O\n0.250000 0.614028 0.427287 O\n0.750000 0.885162 0.558088 O\n0.250000 0.114838 0.441912 O\n0.120138 0.295457 0.646806 O\n0.620138 0.704543 0.353194 O\n0.879862 0.704543 0.353194 O\n0.379862 0.295457 0.646806 O\n0.750000 0.159301 0.048201 O\n0.250000 0.840699 0.951799 O\n0.936140 0.402180 0.780825 F\n0.436140 0.597820 0.219175 F\n0.063860 0.597820 0.219175 F\n0.563860 0.402180 0.780825 F\n0.031267 0.769893 0.604608 F\n0.531267 0.230107 0.395392 F\n0.968733 0.230107 0.395392 F\n0.468733 0.769893 0.604608 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Al",
"As",
"O",
"F"
],
"chemical_system": "Al-As-Ca-F-Na-O",
"density": 3.2249713240153817,
"density_atomic": 0.07644251744046889,
"volume": 575.5959049133339,
"volume_molar": 7.877999000608347,
"formula_full": "Na2 Ca4 Al4 As4 O22 F8",
"formula_reduced": "NaCa2Al2As2O11F4",
"formula_anonymous": "AB2C2D2E4F11",
"energy": -275.02031665,
"energy_per_atom": -6.250461742045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.21031665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9713327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.090000Z",
"spacegroup": 11
},
{
"id": "mp-1201289",
"created_at": "2022-09-04T14:43:05.122016Z",
"structure_string": "K2 Ca1 Zr1 H16 C8 O24\n1.0\n0.000000 0.000000 -9.089330\n-5.735056 5.735056 -4.544665\n5.735056 5.735056 -4.544665\nK Ca Zr H C O\n2 1 1 16 8 24\ndirect\n0.500000 0.000000 0.000000 K\n0.250000 0.500000 0.500000 K\n0.750000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Zr\n0.750229 0.842297 0.638034 H\n0.230560 0.157703 0.361966 H\n0.611737 0.638034 0.157703 H\n0.407474 0.361966 0.842297 H\n0.871103 0.931423 0.607543 H\n0.410069 0.068577 0.392457 H\n0.521354 0.607543 0.068577 H\n0.197474 0.392457 0.931423 H\n0.230166 0.895598 0.422122 H\n0.547885 0.104402 0.577878 H\n0.347712 0.422122 0.104402 H\n0.874237 0.577878 0.895598 H\n0.134667 0.862674 0.339956 H\n0.337297 0.137326 0.660044 H\n0.525377 0.339956 0.137326 H\n0.002659 0.660044 0.862674 H\n0.417879 0.781207 0.775308 C\n0.974394 0.218793 0.224692 C\n0.806813 0.775308 0.218793 C\n0.800914 0.224692 0.781207 C\n0.306476 0.724958 0.738332 C\n0.769765 0.275042 0.261668 C\n0.955193 0.738332 0.275042 C\n0.968566 0.261668 0.724958 C\n0.315512 0.895142 0.884378 O\n0.095032 0.104858 0.115622 O\n0.800110 0.884378 0.104858 O\n0.789346 0.115622 0.895142 O\n0.125848 0.803867 0.820941 O\n0.750657 0.196133 0.179059 O\n0.053211 0.820941 0.196133 O\n0.070285 0.179059 0.803867 O\n0.592992 0.715016 0.699824 O\n0.007832 0.284984 0.300176 O\n0.707184 0.699824 0.284984 O\n0.691992 0.300176 0.715016 O\n0.393220 0.612130 0.637587 O\n0.642937 0.387870 0.362413 O\n0.969193 0.637587 0.387870 O\n0.994650 0.362413 0.612130 O\n0.740785 0.947212 0.654786 O\n0.342783 0.052788 0.345214 O\n0.604429 0.654786 0.052788 O\n0.312003 0.345214 0.947212 O\n0.144542 0.848993 0.443369 O\n0.436904 0.151007 0.556631 O\n0.412089 0.443369 0.151007 O\n0.006465 0.556631 0.848993 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"K",
"Ca",
"Zr",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-K-O-Zr",
"density": 1.9598826907736449,
"density_atomic": 0.08696933529308003,
"volume": 597.9118941723996,
"volume_molar": 6.924441516893104,
"formula_full": "K2 Ca1 Zr1 H16 C8 O24",
"formula_reduced": "K2CaZrH16(CO3)8",
"formula_anonymous": "ABC2D8E16F24",
"energy": -347.7964143,
"energy_per_atom": -6.688392582692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.3084143,
"band_gap": 3.0775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.157000Z",
"spacegroup": 82
},
{
"id": "mp-1106319",
"created_at": "2022-09-04T14:43:04.430233Z",
"structure_string": "Cd2 C2 S2 Br4 N6 O2\n1.0\n8.667767 5.035238 0.000000\n-8.667767 5.035238 0.000000\n0.000000 4.844831 5.269989\nCd C S Br N O\n2 2 2 4 6 2\ndirect\n0.335661 0.960447 0.446403 Cd\n0.960447 0.335661 0.946403 Cd\n0.852269 0.220808 0.584686 C\n0.220808 0.852269 0.084686 C\n0.757671 0.099696 0.490826 S\n0.099696 0.757671 0.990826 S\n0.335027 0.675177 0.589369 Br\n0.675177 0.335027 0.089369 Br\n0.085234 0.016083 0.544020 Br\n0.016083 0.085234 0.044020 Br\n0.916825 0.300986 0.661494 N\n0.300986 0.916825 0.161494 N\n0.606593 0.449024 0.581881 N\n0.449024 0.606593 0.081881 N\n0.502957 0.323298 0.594424 N\n0.323298 0.502957 0.094424 N\n0.817912 0.896931 0.508497 O\n0.896931 0.817912 0.008497 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Cd",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Cd-N-O-S",
"density": 2.7023927059714516,
"density_atomic": 0.03912961448644815,
"volume": 460.0096432392397,
"volume_molar": 15.390237903022689,
"formula_full": "Cd2 C2 S2 Br4 N6 O2",
"formula_reduced": "CdCSBr2N3O",
"formula_anonymous": "ABCDE2F3",
"energy": -95.97445897,
"energy_per_atom": -5.3319143872222226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.45845897,
"band_gap": 0.3845999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9848709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.435000Z",
"spacegroup": 9
}
]
}