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=70",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=68",
"results": [
{
"id": "mp-1248585",
"created_at": "2022-09-04T14:39:08.645246Z",
"structure_string": "Na6 Ca2 Sc6 Zn2 Si16 O48\n1.0\n5.050233 0.000000 2.344228\n0.402685 18.741372 22.776787\n0.201343 0.000000 11.388394\nNa Ca Sc Zn Si O\n6 2 6 2 16 48\ndirect\n0.250000 0.360401 0.279198 Na\n0.250000 0.607091 0.285817 Na\n0.250000 0.862626 0.274749 Na\n0.750000 0.387374 0.725251 Na\n0.750000 0.642909 0.714183 Na\n0.750000 0.889599 0.720802 Na\n0.250000 0.113093 0.273812 Ca\n0.750000 0.136907 0.726188 Ca\n0.250000 0.299706 0.900587 Sc\n0.250000 0.550070 0.899862 Sc\n0.750000 0.451613 0.096775 Sc\n0.250000 0.798387 0.903225 Sc\n0.750000 0.699930 0.100138 Sc\n0.750000 0.950294 0.099413 Sc\n0.250000 0.052627 0.894744 Zn\n0.750000 0.197373 0.105256 Zn\n0.238115 0.259302 0.215660 Si\n0.261885 0.259302 0.747131 Si\n0.228758 0.514004 0.208089 Si\n0.738115 0.990698 0.252869 Si\n0.271242 0.514004 0.735894 Si\n0.229506 0.763673 0.208559 Si\n0.761885 0.990698 0.784340 Si\n0.742846 0.233320 0.262134 Si\n0.270494 0.763673 0.736746 Si\n0.242846 0.016680 0.195418 Si\n0.757154 0.233320 0.804582 Si\n0.729506 0.486327 0.263254 Si\n0.257154 0.016680 0.737866 Si\n0.770494 0.486327 0.791441 Si\n0.728758 0.735996 0.264106 Si\n0.771242 0.735996 0.791911 Si\n0.087905 0.247984 0.682831 O\n0.195403 0.093344 0.660695 O\n0.335839 0.205117 0.196675 O\n0.099770 0.504751 0.665291 O\n0.164161 0.205117 0.982857 O\n0.218947 0.336594 0.663030 O\n0.587905 0.002016 0.674765 O\n0.304597 0.093344 0.965927 O\n0.332673 0.459590 0.189509 O\n0.695403 0.156656 0.034072 O\n0.412095 0.247984 0.325235 O\n0.835839 0.044883 0.017143 O\n0.099552 0.755250 0.664340 O\n0.167327 0.459590 0.972131 O\n0.227034 0.590655 0.656614 O\n0.592807 0.238741 0.697842 O\n0.281053 0.336594 0.990598 O\n0.664161 0.044883 0.803325 O\n0.333084 0.708481 0.192464 O\n0.726997 0.409985 0.019406 O\n0.400230 0.504751 0.315703 O\n0.804597 0.156656 0.339305 O\n0.843530 0.293492 0.026947 O\n0.092807 0.011259 0.652803 O\n0.912095 0.002016 0.317169 O\n0.166916 0.708481 0.973613 O\n0.226997 0.840015 0.659348 O\n0.599552 0.494750 0.685339 O\n0.272966 0.590655 0.980768 O\n0.656470 0.293492 0.799086 O\n0.343530 0.956508 0.200914 O\n0.727034 0.659345 0.019232 O\n0.400448 0.755250 0.314661 O\n0.773003 0.409985 0.340652 O\n0.833084 0.541519 0.026387 O\n0.907193 0.238741 0.347197 O\n0.156470 0.956508 0.973053 O\n0.599770 0.745249 0.684297 O\n0.273003 0.840015 0.980594 O\n0.666916 0.541519 0.807536 O\n0.718947 0.913406 0.009402 O\n0.407193 0.011259 0.302158 O\n0.772966 0.659345 0.343386 O\n0.832673 0.790410 0.027869 O\n0.900448 0.494750 0.335660 O\n0.667327 0.790410 0.810491 O\n0.781053 0.913406 0.336970 O\n0.900230 0.745249 0.334709 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 2.851821025225765,
"density_atomic": 0.07483305688406436,
"volume": 1069.0462655286228,
"volume_molar": 8.047433862457128,
"formula_full": "Na6 Ca2 Sc6 Zn2 Si16 O48",
"formula_reduced": "Na3CaSc3Zn(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -619.8928856,
"energy_per_atom": -7.74866107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.9168856,
"band_gap": 3.680800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.204000Z",
"spacegroup": 13
},
{
"id": "mp-707071",
"created_at": "2022-09-04T14:39:10.515921Z",
"structure_string": "Zn2 H20 C8 N12 Cl4 O8\n1.0\n7.366455 0.000000 0.000000\n0.000000 8.150436 0.000000\n0.000000 6.684194 9.612857\nZn H C N Cl O\n2 20 8 12 4 8\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.147214 0.667826 0.801061 H\n0.647214 0.332174 0.698939 H\n0.852786 0.332174 0.198939 H\n0.352786 0.667826 0.301061 H\n0.928300 0.599969 0.790299 H\n0.428300 0.400031 0.709701 H\n0.071700 0.400031 0.209701 H\n0.571700 0.599969 0.290299 H\n0.401901 0.883382 0.981440 H\n0.901901 0.116618 0.518560 H\n0.598099 0.116618 0.018560 H\n0.098099 0.883382 0.481440 H\n0.428057 0.762435 0.896437 H\n0.928057 0.237565 0.603563 H\n0.571943 0.237565 0.103563 H\n0.071943 0.762435 0.396437 H\n0.689546 0.700722 0.849855 H\n0.189546 0.299278 0.650145 H\n0.310454 0.299278 0.150145 H\n0.810454 0.700722 0.349855 H\n0.952655 0.765688 0.874763 C\n0.452655 0.234312 0.625237 C\n0.047345 0.234312 0.125237 C\n0.547345 0.765688 0.374763 C\n0.663436 0.839342 0.949517 C\n0.163436 0.160658 0.550483 C\n0.336564 0.160658 0.050483 C\n0.836564 0.839342 0.449517 C\n0.765328 0.760552 0.891902 N\n0.265328 0.239448 0.608098 N\n0.234672 0.239448 0.108098 N\n0.734672 0.760552 0.391902 N\n0.011145 0.671761 0.817891 N\n0.511145 0.328239 0.682109 N\n0.988855 0.328239 0.182109 N\n0.488855 0.671761 0.317891 N\n0.483994 0.819393 0.946631 N\n0.983994 0.180607 0.553369 N\n0.516006 0.180607 0.053369 N\n0.016006 0.819393 0.446631 N\n0.445214 0.671166 0.741511 Cl\n0.945214 0.328834 0.758489 Cl\n0.554786 0.328834 0.258489 Cl\n0.054786 0.671166 0.241511 Cl\n0.061878 0.849848 0.908642 O\n0.561878 0.150152 0.591358 O\n0.938122 0.150152 0.091358 O\n0.438122 0.849848 0.408642 O\n0.731779 0.922503 0.003543 O\n0.231779 0.077497 0.496457 O\n0.268221 0.077497 0.996457 O\n0.768221 0.922503 0.503543 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Zn",
"density": 1.9706799766693444,
"density_atomic": 0.09356251692706723,
"volume": 577.1542042001014,
"volume_molar": 6.436488625775543,
"formula_full": "Zn2 H20 C8 N12 Cl4 O8",
"formula_reduced": "ZnH10C4N6(ClO2)2",
"formula_anonymous": "AB2C4D4E6F10",
"energy": -338.00159723,
"energy_per_atom": -6.259288837592593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.71759723,
"band_gap": 4.4683,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030024,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 14
},
{
"id": "mp-1218607",
"created_at": "2022-09-04T14:39:17.698315Z",
"structure_string": "Sr4 Ce1 Nd3 Nb2 Cu4 O20\n1.0\n2.794874 -14.532938 0.000000\n2.794874 14.532938 0.000000\n0.000000 0.000000 5.590158\nSr Ce Nd Nb Cu O\n4 1 3 2 4 20\ndirect\n0.081074 0.918926 0.500000 Sr\n0.581895 0.418105 0.000000 Sr\n0.418310 0.581690 0.000000 Sr\n0.918308 0.081692 0.500000 Sr\n0.708091 0.291909 0.000000 Ce\n0.205035 0.794965 0.500000 Nd\n0.794224 0.205776 0.500000 Nd\n0.294219 0.705781 0.000000 Nd\n0.499954 0.500046 0.500000 Nb\n0.999954 0.000046 0.000000 Nb\n0.142791 0.857209 0.000000 Cu\n0.642692 0.357308 0.500000 Cu\n0.357559 0.642441 0.500000 Cu\n0.857647 0.142353 0.000000 Cu\n0.068368 0.931632 0.000000 O\n0.568444 0.431556 0.500000 O\n0.431871 0.568129 0.500000 O\n0.931785 0.068215 0.000000 O\n0.400215 0.104482 0.753048 O\n0.895518 0.599785 0.246952 O\n0.895518 0.599785 0.753048 O\n0.400215 0.104482 0.246952 O\n0.103152 0.397248 0.749637 O\n0.602752 0.896848 0.250363 O\n0.602752 0.896848 0.749637 O\n0.103152 0.397248 0.250363 O\n0.504634 0.007634 0.756104 O\n0.992366 0.495366 0.243896 O\n0.992366 0.495366 0.756104 O\n0.504634 0.007634 0.243896 O\n0.249941 0.249687 0.749881 O\n0.750313 0.750059 0.250119 O\n0.750313 0.750059 0.749881 O\n0.249941 0.249687 0.250119 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Sr",
"Ce",
"Nd",
"Nb",
"Cu",
"O"
],
"chemical_system": "Ce-Cu-Nb-Nd-O-Sr",
"density": 6.155206562874519,
"density_atomic": 0.0748702328982948,
"volume": 454.11906286155505,
"volume_molar": 8.043437995151686,
"formula_full": "Sr4 Ce1 Nd3 Nb2 Cu4 O20",
"formula_reduced": "Sr4CeNd3Nb2(CuO5)4",
"formula_anonymous": "AB2C3D4E4F20",
"energy": -259.09817739,
"energy_per_atom": -7.620534629117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.35817739000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1082937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.171000Z",
"spacegroup": 38
},
{
"id": "mp-1221133",
"created_at": "2022-09-04T14:39:19.074854Z",
"structure_string": "Na1 Ca3 Al1 Fe3 Si8 O24\n1.0\n8.982646 0.000000 0.000000\n0.000000 5.338919 0.000000\n0.000000 2.568489 9.472977\nNa Ca Al Fe Si O\n1 3 1 3 8 24\ndirect\n0.301450 0.000000 0.000000 Na\n0.796601 0.500000 0.500000 Ca\n0.201687 0.000000 0.500000 Ca\n0.699389 0.500000 0.000000 Ca\n0.101878 0.500000 0.000000 Al\n0.404301 0.500000 0.500000 Fe\n0.909809 0.000000 0.000000 Fe\n0.591869 0.000000 0.500000 Fe\n0.094045 0.691613 0.282230 Si\n0.587889 0.193520 0.791007 Si\n0.094045 0.308387 0.717770 Si\n0.587889 0.806480 0.208993 Si\n0.912452 0.800012 0.716094 Si\n0.401595 0.306759 0.205369 Si\n0.912452 0.199988 0.283906 Si\n0.401595 0.693241 0.794631 Si\n0.250095 0.716364 0.356400 O\n0.747180 0.205823 0.864636 O\n0.250095 0.283636 0.643600 O\n0.747180 0.794177 0.135364 O\n0.752456 0.786831 0.645225 O\n0.242434 0.308987 0.128689 O\n0.752456 0.213169 0.354775 O\n0.242434 0.691013 0.871311 O\n0.019079 0.396712 0.355001 O\n0.513690 0.897653 0.852827 O\n0.019079 0.603288 0.644999 O\n0.513690 0.102347 0.147173 O\n0.983948 0.099105 0.658729 O\n0.483765 0.596701 0.146862 O\n0.983948 0.900895 0.341271 O\n0.483765 0.403299 0.853138 O\n0.086928 0.749927 0.110831 O\n0.588405 0.282206 0.619519 O\n0.086928 0.250073 0.889169 O\n0.588405 0.717794 0.380481 O\n0.929090 0.701318 0.887454 O\n0.403459 0.216569 0.376890 O\n0.929090 0.298682 0.112546 O\n0.403459 0.783431 0.623110 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-Na-O-Si",
"density": 3.4592685311450055,
"density_atomic": 0.08804726939115792,
"volume": 454.3014255478656,
"volume_molar": 6.839667830294767,
"formula_full": "Na1 Ca3 Al1 Fe3 Si8 O24",
"formula_reduced": "NaCa3AlFe3(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -320.41215593000004,
"energy_per_atom": -8.010303898250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.15615593,
"band_gap": 3.3489000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.842000Z",
"spacegroup": 3
},
{
"id": "mp-1203989",
"created_at": "2022-09-04T14:39:23.759965Z",
"structure_string": "Ti4 As4 H72 C24 N12 Cl16\n1.0\n16.430561 0.000000 0.000000\n0.000000 10.279583 0.000000\n0.000000 10.007986 10.341733\nTi As H C N Cl\n4 4 72 24 12 16\ndirect\n0.684754 0.048856 0.809278 Ti\n0.815246 0.048856 0.309278 Ti\n0.315246 0.951144 0.190722 Ti\n0.184754 0.951144 0.690722 Ti\n0.614669 0.078322 0.587161 As\n0.885331 0.078322 0.087161 As\n0.385331 0.921678 0.412839 As\n0.114669 0.921678 0.912839 As\n0.510314 0.747563 0.793564 H\n0.989686 0.747563 0.293564 H\n0.489686 0.252437 0.206436 H\n0.010314 0.252437 0.706436 H\n0.616600 0.716775 0.833696 H\n0.883400 0.716775 0.333696 H\n0.383400 0.283225 0.166304 H\n0.116600 0.283225 0.666304 H\n0.542912 0.701820 0.932239 H\n0.957088 0.701820 0.432239 H\n0.457088 0.298180 0.067761 H\n0.042912 0.298180 0.567761 H\n0.472343 0.969983 0.851119 H\n0.027657 0.969983 0.351119 H\n0.527657 0.030017 0.148881 H\n0.972343 0.030017 0.648881 H\n0.487221 0.181103 0.689624 H\n0.012779 0.181103 0.189624 H\n0.512779 0.818897 0.310376 H\n0.987221 0.818897 0.810376 H\n0.439509 0.998016 0.720298 H\n0.060491 0.998016 0.220298 H\n0.560491 0.001984 0.279702 H\n0.939509 0.001984 0.779702 H\n0.603273 0.509426 0.402082 H\n0.896727 0.509426 0.902082 H\n0.396727 0.490574 0.597918 H\n0.103273 0.490574 0.097918 H\n0.563303 0.401298 0.556784 H\n0.936697 0.401298 0.056784 H\n0.436697 0.598702 0.443216 H\n0.063303 0.598702 0.943216 H\n0.657012 0.520295 0.504107 H\n0.842988 0.520295 0.004107 H\n0.342988 0.479705 0.495893 H\n0.157012 0.479705 0.995893 H\n0.777789 0.408234 0.489893 H\n0.722211 0.408234 0.989893 H\n0.222211 0.591766 0.510107 H\n0.277789 0.591766 0.010107 H\n0.776252 0.203695 0.525430 H\n0.723748 0.203695 0.025430 H\n0.223748 0.796305 0.474570 H\n0.276252 0.796305 0.974570 H\n0.726078 0.401113 0.384071 H\n0.773922 0.401113 0.884071 H\n0.273922 0.598887 0.615929 H\n0.226078 0.598887 0.115929 H\n0.746529 0.599988 0.106340 H\n0.753471 0.599988 0.606340 H\n0.253471 0.400012 0.893660 H\n0.246529 0.400012 0.393660 H\n0.809989 0.796306 0.998846 H\n0.690011 0.796306 0.498846 H\n0.190011 0.203694 0.001154 H\n0.309989 0.203694 0.501154 H\n0.769869 0.733841 0.139976 H\n0.730131 0.733841 0.639976 H\n0.230131 0.266159 0.860024 H\n0.269869 0.266159 0.360024 H\n0.628393 0.799460 0.145136 H\n0.871607 0.799460 0.645136 H\n0.371607 0.200540 0.854864 H\n0.128393 0.200540 0.354864 H\n0.560594 0.864142 0.022672 H\n0.939406 0.864142 0.522672 H\n0.439406 0.135858 0.977328 H\n0.060594 0.135858 0.477328 H\n0.603826 0.641732 0.133544 H\n0.896174 0.641732 0.633544 H\n0.396174 0.358268 0.866456 H\n0.103826 0.358268 0.366456 H\n0.559201 0.771752 0.832595 C\n0.940799 0.771752 0.332595 C\n0.440799 0.228248 0.167405 C\n0.059201 0.228248 0.667405 C\n0.487243 0.034962 0.752147 C\n0.012757 0.034962 0.252147 C\n0.512757 0.965038 0.247853 C\n0.987243 0.965038 0.747853 C\n0.618999 0.433022 0.503317 C\n0.881001 0.433022 0.003317 C\n0.381001 0.566978 0.496683 C\n0.118999 0.566978 0.996683 C\n0.740829 0.323051 0.485832 C\n0.759171 0.323051 0.985832 C\n0.259171 0.676949 0.514168 C\n0.240829 0.676949 0.014168 C\n0.756647 0.739833 0.061724 C\n0.743353 0.739833 0.561724 C\n0.243353 0.260167 0.938276 C\n0.256647 0.260167 0.438276 C\n0.615527 0.786360 0.076497 C\n0.884473 0.786360 0.576497 C\n0.384473 0.213640 0.923503 C\n0.115527 0.213640 0.423503 C\n0.568190 0.968418 0.754907 N\n0.931810 0.968418 0.254907 N\n0.431810 0.031582 0.245093 N\n0.068190 0.031582 0.745093 N\n0.666244 0.268359 0.563965 N\n0.833756 0.268359 0.063965 N\n0.333756 0.731641 0.436035 N\n0.166244 0.731641 0.936035 N\n0.684438 0.850052 0.990764 N\n0.815562 0.850052 0.490764 N\n0.315562 0.149948 0.009236 N\n0.184438 0.149948 0.509236 N\n0.802806 0.196220 0.777800 Cl\n0.697194 0.196220 0.277800 Cl\n0.197194 0.803780 0.222200 Cl\n0.302806 0.803780 0.722200 Cl\n0.752877 0.887593 0.768092 Cl\n0.747123 0.887593 0.268092 Cl\n0.247123 0.112407 0.231908 Cl\n0.252877 0.112407 0.731908 Cl\n0.601358 0.229795 0.807226 Cl\n0.898642 0.229795 0.307226 Cl\n0.398642 0.770205 0.192774 Cl\n0.101358 0.770205 0.692774 Cl\n0.505231 0.228788 0.460878 Cl\n0.994769 0.228788 0.960878 Cl\n0.494769 0.771212 0.539122 Cl\n0.005231 0.771212 0.039122 Cl\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Ti",
"As",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "As-C-Cl-H-N-Ti",
"density": 1.5090026042841314,
"density_atomic": 0.075570573928113,
"volume": 1746.7116251567156,
"volume_molar": 7.968896419562197,
"formula_full": "Ti4 As4 H72 C24 N12 Cl16",
"formula_reduced": "TiAsH18C6N3Cl4",
"formula_anonymous": "ABC3D4E6F18",
"energy": -704.5068373199999,
"energy_per_atom": -5.33717301,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -690.35083732,
"band_gap": 1.9546,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.043000Z",
"spacegroup": 14
},
{
"id": "mp-561321",
"created_at": "2022-09-04T14:43:13.508421Z",
"structure_string": "As8 Se8 S16 N16 Cl8 F48\n1.0\n19.990687 0.000000 0.000000\n0.000000 9.545536 0.000000\n0.000000 6.695062 10.551034\nAs Se S N Cl F\n8 8 16 16 8 48\ndirect\n0.965033 0.499709 0.247917 As\n0.207710 0.029546 0.400278 As\n0.707710 0.970454 0.099722 As\n0.534967 0.499709 0.747917 As\n0.034967 0.500291 0.752083 As\n0.292290 0.029546 0.900278 As\n0.465033 0.500291 0.252083 As\n0.792290 0.970454 0.599722 As\n0.278306 0.392919 0.469146 Se\n0.484762 0.141395 0.676135 Se\n0.984762 0.858605 0.823865 Se\n0.221694 0.392919 0.969146 Se\n0.515238 0.858605 0.323865 Se\n0.778306 0.607081 0.030854 Se\n0.721694 0.607081 0.530854 Se\n0.015238 0.141395 0.176135 Se\n0.649559 0.437798 0.100921 S\n0.492670 0.916258 0.887263 S\n0.103137 0.067781 0.754070 S\n0.735769 0.388671 0.743301 S\n0.764231 0.388671 0.243301 S\n0.235769 0.611329 0.756699 S\n0.896863 0.932219 0.245930 S\n0.507330 0.083742 0.112737 S\n0.603137 0.932219 0.745930 S\n0.007330 0.916258 0.387263 S\n0.992670 0.083742 0.612737 S\n0.396863 0.067781 0.254070 S\n0.264231 0.611329 0.256699 S\n0.350441 0.562202 0.899079 S\n0.850441 0.437798 0.600921 S\n0.149559 0.562202 0.399079 S\n0.805736 0.587475 0.495860 N\n0.809888 0.341461 0.727502 N\n0.934595 0.097777 0.142631 N\n0.565405 0.097777 0.642631 N\n0.305736 0.412525 0.004140 N\n0.694264 0.587475 0.995860 N\n0.434595 0.902223 0.357369 N\n0.065405 0.902223 0.857369 N\n0.938094 0.845781 0.372103 N\n0.309888 0.658539 0.772498 N\n0.061906 0.154219 0.627897 N\n0.438094 0.154219 0.127897 N\n0.194264 0.412525 0.504140 N\n0.190112 0.658539 0.272498 N\n0.690112 0.341461 0.227502 N\n0.561906 0.845781 0.872103 N\n0.586574 0.962520 0.402364 Cl\n0.660306 0.477741 0.458747 Cl\n0.913426 0.962520 0.902364 Cl\n0.839694 0.477741 0.958747 Cl\n0.339694 0.522259 0.541253 Cl\n0.160306 0.522259 0.041253 Cl\n0.086574 0.037480 0.097636 Cl\n0.413426 0.037480 0.597636 Cl\n0.014070 0.445779 0.907913 F\n0.767612 0.761676 0.658106 F\n0.502283 0.690490 0.716058 F\n0.615799 0.593024 0.691966 F\n0.456323 0.402052 0.804436 F\n0.317923 0.823255 0.957449 F\n0.232388 0.238324 0.341894 F\n0.231712 0.057254 0.253447 F\n0.043677 0.402052 0.304436 F\n0.182836 0.007507 0.544283 F\n0.682836 0.992493 0.955717 F\n0.768288 0.942746 0.746553 F\n0.442349 0.554181 0.097338 F\n0.568671 0.308299 0.778685 F\n0.942349 0.445819 0.402662 F\n0.289269 0.958999 0.460986 F\n0.817923 0.176745 0.542551 F\n0.817164 0.992493 0.455717 F\n0.997717 0.690490 0.216058 F\n0.317164 0.007507 0.044283 F\n0.115799 0.406976 0.808034 F\n0.874753 0.898241 0.662310 F\n0.789269 0.041001 0.039014 F\n0.182077 0.823255 0.457449 F\n0.125247 0.101759 0.337690 F\n0.485930 0.445779 0.407913 F\n0.002283 0.309510 0.783942 F\n0.267612 0.238324 0.841894 F\n0.931329 0.308299 0.278685 F\n0.557651 0.445819 0.902662 F\n0.731712 0.942746 0.246553 F\n0.431329 0.691701 0.221315 F\n0.732388 0.761676 0.158106 F\n0.625247 0.898241 0.162310 F\n0.210731 0.958999 0.960986 F\n0.514070 0.554221 0.592087 F\n0.710731 0.041001 0.539014 F\n0.884201 0.593024 0.191966 F\n0.068671 0.691701 0.721315 F\n0.497717 0.309510 0.283942 F\n0.956323 0.597948 0.695564 F\n0.374753 0.101759 0.837690 F\n0.543677 0.597948 0.195564 F\n0.268288 0.057254 0.753447 F\n0.384201 0.406976 0.308034 F\n0.985930 0.554221 0.092087 F\n0.057651 0.554181 0.597338 F\n0.682077 0.176745 0.042551 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"As",
"Se",
"S",
"N",
"Cl",
"F"
],
"chemical_system": "As-Cl-F-N-S-Se",
"density": 2.609322929226686,
"density_atomic": 0.051654751615594054,
"volume": 2013.3675363294833,
"volume_molar": 11.658444909029386,
"formula_full": "As8 Se8 S16 N16 Cl8 F48",
"formula_reduced": "AsSeS2N2ClF6",
"formula_anonymous": "ABCD2E2F6",
"energy": -513.14947273,
"energy_per_atom": -4.9341295454807685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.2854727299999,
"band_gap": 3.0713,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.796000Z",
"spacegroup": 14
},
{
"id": "mp-1218734",
"created_at": "2022-09-04T14:39:30.029049Z",
"structure_string": "Sr4 Ca1 Y1 Cu6 Pb4 O16\n1.0\n5.409182 0.000000 0.000000\n0.077883 5.434290 0.000000\n0.033890 0.044443 15.918613\nSr Ca Y Cu Pb O\n4 1 1 6 4 16\ndirect\n0.501282 0.501471 0.780246 Sr\n0.498718 0.498529 0.219754 Sr\n0.000773 0.001338 0.782583 Sr\n0.999227 0.998662 0.217417 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Cu\n0.500159 0.999695 0.894623 Cu\n0.499841 0.000305 0.105377 Cu\n0.000000 0.000000 0.500000 Cu\n0.999888 0.500601 0.894837 Cu\n0.000112 0.499399 0.105163 Cu\n0.493436 0.012833 0.612091 Pb\n0.506564 0.987167 0.387909 Pb\n0.011580 0.496888 0.612166 Pb\n0.988420 0.503112 0.387834 Pb\n0.745785 0.254277 0.903682 O\n0.254215 0.745723 0.096318 O\n0.744874 0.745116 0.907013 O\n0.255126 0.254884 0.092987 O\n0.505399 0.993260 0.748811 O\n0.494601 0.006740 0.251189 O\n0.996241 0.509102 0.748700 O\n0.003759 0.490898 0.251300 O\n0.255645 0.255543 0.905211 O\n0.744355 0.744457 0.094789 O\n0.046030 0.059282 0.613992 O\n0.953970 0.940718 0.386008 O\n0.254268 0.745894 0.904113 O\n0.745732 0.254106 0.095887 O\n0.467944 0.451280 0.614971 O\n0.532056 0.548720 0.385029 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Y",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ca-Cu-O-Pb-Sr-Y",
"density": 6.904106081290769,
"density_atomic": 0.06838649550948622,
"volume": 467.92864236713405,
"volume_molar": 8.806037968658064,
"formula_full": "Sr4 Ca1 Y1 Cu6 Pb4 O16",
"formula_reduced": "Sr4CaYCu6(PbO4)4",
"formula_anonymous": "ABC4D4E6F16",
"energy": -197.6180121,
"energy_per_atom": -6.175562878125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.6260121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.550000Z",
"spacegroup": 2
},
{
"id": "mp-759882",
"created_at": "2022-09-04T14:39:31.288126Z",
"structure_string": "Ag2 B2 H16 C8 N16 F8\n1.0\n5.571494 0.000000 0.000000\n-0.957983 9.658202 0.000000\n-2.487714 -0.339769 11.135304\nAg B H C N F\n2 2 16 8 16 8\ndirect\n0.525840 0.835050 0.491220 Ag\n0.474160 0.164950 0.508780 Ag\n0.106643 0.293940 0.019064 B\n0.893357 0.706060 0.980936 B\n0.206037 0.824933 0.811893 H\n0.157471 0.395679 0.789947 H\n0.495066 0.850890 0.907992 H\n0.418602 0.504566 0.855237 H\n0.240901 0.961064 0.100185 H\n0.310625 0.832617 0.204053 H\n0.350942 0.447824 0.408278 H\n0.296564 0.415454 0.252409 H\n0.703436 0.584546 0.747591 H\n0.649058 0.552176 0.591722 H\n0.689375 0.167383 0.795947 H\n0.759099 0.038936 0.899815 H\n0.581398 0.495434 0.144763 H\n0.504934 0.149110 0.092008 H\n0.842529 0.604321 0.210053 H\n0.793963 0.175067 0.188107 H\n0.055027 0.981096 0.648888 C\n0.030305 0.334520 0.571797 C\n0.380821 0.464867 0.675404 C\n0.423212 0.002140 0.784925 C\n0.576788 0.997860 0.215075 C\n0.619179 0.535133 0.324596 C\n0.969695 0.665480 0.428203 C\n0.944973 0.018904 0.351112 C\n0.165884 0.727275 0.436769 N\n0.372254 0.882380 0.836344 N\n0.308009 0.458435 0.779444 N\n0.245986 0.400014 0.572708 N\n0.142693 0.076700 0.390326 N\n0.269638 0.050200 0.688987 N\n0.362623 0.923103 0.168687 N\n0.404930 0.462061 0.328680 N\n0.595070 0.537939 0.671320 N\n0.637377 0.076897 0.831313 N\n0.730362 0.949800 0.311013 N\n0.857307 0.923300 0.609674 N\n0.754014 0.599986 0.427292 N\n0.691991 0.541565 0.220556 N\n0.627746 0.117620 0.163656 N\n0.834116 0.272725 0.563231 N\n0.050493 0.660617 0.084314 F\n0.019749 0.321707 0.124171 F\n0.118620 0.148127 0.006929 F\n0.651122 0.638395 0.968005 F\n0.348878 0.361605 0.031995 F\n0.881380 0.851873 0.993071 F\n0.980251 0.678293 0.875829 F\n0.949507 0.339383 0.915686 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Ag",
"B",
"H",
"C",
"N",
"F"
],
"chemical_system": "Ag-B-C-F-H-N",
"density": 2.011015988419892,
"density_atomic": 0.0867827312198795,
"volume": 599.1975508151355,
"volume_molar": 6.939330757799998,
"formula_full": "Ag2 B2 H16 C8 N16 F8",
"formula_reduced": "AgBH8C4(N2F)4",
"formula_anonymous": "ABC4D4E8F8",
"energy": -339.06367353,
"energy_per_atom": -6.520455260192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.59167353,
"band_gap": 3.7801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.805000Z",
"spacegroup": 2
},
{
"id": "mp-23809",
"created_at": "2022-09-04T14:39:32.214636Z",
"structure_string": "Rb2 Sc2 B2 P4 H2 O18\n1.0\n5.398225 0.000000 0.000000\n1.435769 8.397299 0.000000\n0.510699 0.327594 8.497866\nRb Sc B P H O\n2 2 2 4 2 18\ndirect\n0.721212 0.122251 0.326492 Rb\n0.278788 0.877749 0.673508 Rb\n0.279447 0.801377 0.191981 Sc\n0.720553 0.198623 0.808019 Sc\n0.115813 0.438690 0.275452 B\n0.884187 0.561310 0.724548 B\n0.211459 0.194961 0.062129 P\n0.788541 0.805039 0.937871 P\n0.191227 0.305300 0.582931 P\n0.808773 0.694700 0.417069 P\n0.415503 0.483106 0.133881 H\n0.584497 0.516894 0.866119 H\n0.460360 0.250004 0.001672 O\n0.564413 0.787349 0.355027 O\n0.284649 0.543995 0.201125 O\n0.715351 0.456005 0.798875 O\n0.435587 0.212651 0.644973 O\n0.539640 0.749996 0.998328 O\n0.972421 0.210274 0.604206 O\n0.027579 0.789726 0.395794 O\n0.952185 0.667967 0.839629 O\n0.047815 0.332033 0.160371 O\n0.952858 0.835909 0.068784 O\n0.047142 0.164091 0.931216 O\n0.878347 0.531355 0.335038 O\n0.121653 0.468645 0.664962 O\n0.730202 0.953439 0.825075 O\n0.269798 0.046561 0.174925 O\n0.747405 0.660043 0.596263 O\n0.252595 0.339957 0.403737 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Rb",
"Sc",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P-Rb-Sc",
"density": 3.0018458956533096,
"density_atomic": 0.07787907359438821,
"volume": 385.21259454429014,
"volume_molar": 7.732681556235077,
"formula_full": "Rb2 Sc2 B2 P4 H2 O18",
"formula_reduced": "RbScBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -231.69330803000005,
"energy_per_atom": -7.7231102676666685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.32730803,
"band_gap": 4.806,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.926000Z",
"spacegroup": 2
},
{
"id": "mp-562139",
"created_at": "2022-09-04T14:39:35.260682Z",
"structure_string": "Li1 Co1 H24 C8 N8 O12\n1.0\n4.533280 -7.851871 0.000000\n4.533280 7.851871 0.000000\n0.000000 0.000000 7.186449\nLi Co H C N O\n1 1 24 8 8 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.355741 0.910538 0.658860 H\n0.267228 0.732772 0.382319 H\n0.554797 0.910538 0.658860 H\n0.577141 0.422859 0.137480 H\n0.445203 0.089462 0.341140 H\n0.910538 0.554797 0.341140 H\n0.554797 0.644259 0.658860 H\n0.355741 0.445203 0.658860 H\n0.910538 0.355741 0.341140 H\n0.732772 0.267228 0.617681 H\n0.845719 0.422859 0.137480 H\n0.445203 0.355741 0.341140 H\n0.089462 0.644259 0.658860 H\n0.644259 0.554797 0.341140 H\n0.422859 0.577141 0.862520 H\n0.154281 0.577141 0.862520 H\n0.089462 0.445203 0.658860 H\n0.267228 0.534457 0.382319 H\n0.577141 0.154281 0.137480 H\n0.465543 0.732772 0.382319 H\n0.732772 0.465543 0.617681 H\n0.534457 0.267228 0.617681 H\n0.422859 0.845719 0.862520 H\n0.644259 0.089462 0.341140 H\n0.847018 0.423509 0.289560 C\n0.576491 0.423509 0.289560 C\n0.576491 0.152982 0.289560 C\n0.152982 0.576491 0.710440 C\n0.423509 0.576491 0.710440 C\n0.423509 0.847018 0.710440 C\n0.666667 0.333333 0.568367 C\n0.333333 0.666667 0.431633 C\n0.666667 0.333333 0.359307 N\n0.893451 0.786902 0.849233 N\n0.893451 0.106549 0.849233 N\n0.786902 0.893451 0.150767 N\n0.106549 0.213098 0.150767 N\n0.333333 0.666667 0.640693 N\n0.106549 0.893451 0.150767 N\n0.213098 0.106549 0.849233 N\n0.175923 0.351845 0.067852 O\n0.894259 0.788519 0.674273 O\n0.648155 0.824077 0.067852 O\n0.175923 0.824077 0.067852 O\n0.894259 0.105741 0.674273 O\n0.105741 0.894259 0.325727 O\n0.211481 0.105741 0.674273 O\n0.788519 0.894259 0.325727 O\n0.824077 0.175923 0.932148 O\n0.824077 0.648155 0.932148 O\n0.105741 0.211481 0.325727 O\n0.351845 0.175923 0.932148 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-Li-N-O",
"density": 1.5910707278703198,
"density_atomic": 0.10555133149050418,
"volume": 511.59942027693,
"volume_molar": 5.705414299337169,
"formula_full": "Li1 Co1 H24 C8 N8 O12",
"formula_reduced": "LiCoH24C8(N2O3)4",
"formula_anonymous": "ABC8D8E12F24",
"energy": -315.17164595,
"energy_per_atom": -5.836511962037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.28964595,
"band_gap": 2.5422,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.499000Z",
"spacegroup": 164
},
{
"id": "mp-1200489",
"created_at": "2022-09-04T14:39:39.823950Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n8.899287 0.000000 0.000000\n0.000000 13.232400 0.000000\n0.000000 11.569406 14.004651\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.997564 0.389021 0.725004 Ti\n0.002436 0.610979 0.274996 Ti\n0.997564 0.610979 0.774996 Ti\n0.002436 0.389021 0.225004 Ti\n0.852307 0.918191 0.768144 H\n0.147693 0.081809 0.231856 H\n0.852307 0.081809 0.731856 H\n0.147693 0.918191 0.268144 H\n0.783731 0.000000 0.750000 C\n0.216269 0.000000 0.250000 C\n0.266525 0.249410 0.889499 Se\n0.733475 0.750590 0.110501 Se\n0.266525 0.750590 0.610501 Se\n0.733475 0.249410 0.389499 Se\n0.167691 0.331417 0.588271 Se\n0.832309 0.668583 0.411729 Se\n0.167691 0.668583 0.911729 Se\n0.832309 0.331417 0.088271 Se\n0.111711 0.564630 0.570469 Cl\n0.888289 0.435370 0.429531 Cl\n0.111711 0.435370 0.929531 Cl\n0.888289 0.564630 0.070469 Cl\n0.770906 0.411712 0.659934 Cl\n0.229094 0.588288 0.340066 Cl\n0.770906 0.588288 0.840066 Cl\n0.229094 0.411712 0.159934 Cl\n0.947596 0.194301 0.875163 Cl\n0.052404 0.805699 0.124837 Cl\n0.947596 0.805699 0.624837 Cl\n0.052404 0.194301 0.375163 Cl\n0.488307 0.323972 0.887685 Cl\n0.511693 0.676028 0.112315 Cl\n0.488307 0.676028 0.612315 Cl\n0.511693 0.323972 0.387685 Cl\n0.350177 0.081366 0.902246 Cl\n0.649823 0.918634 0.097754 Cl\n0.350177 0.918634 0.597754 Cl\n0.649823 0.081366 0.402246 Cl\n0.406926 0.327974 0.621777 Cl\n0.593074 0.672026 0.378223 Cl\n0.406926 0.672026 0.878223 Cl\n0.593074 0.327974 0.121777 Cl\n0.170679 0.151391 0.603853 Cl\n0.829321 0.848609 0.396147 Cl\n0.170679 0.848609 0.896147 Cl\n0.829321 0.151391 0.103853 Cl\n0.671527 0.056304 0.649401 Cl\n0.328473 0.943696 0.350599 Cl\n0.671527 0.943696 0.850599 Cl\n0.328473 0.056304 0.149401 Cl\n0.966453 0.500000 0.750000 O\n0.033547 0.500000 0.250000 O\n0.222553 0.362051 0.773531 O\n0.777447 0.637949 0.226469 O\n0.222553 0.637949 0.726469 O\n0.777447 0.362051 0.273531 O\n0.074887 0.271003 0.689091 O\n0.925113 0.728997 0.310909 O\n0.074887 0.728997 0.810909 O\n0.925113 0.271003 0.189091 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 2.1604796768835124,
"density_atomic": 0.03638187909896983,
"volume": 1649.1726509447647,
"volume_molar": 16.552583069219533,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -279.00748672,
"energy_per_atom": -4.650124778666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.48948672000003,
"band_gap": 2.4765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.586000Z",
"spacegroup": 13
},
{
"id": "mp-1198211",
"created_at": "2022-09-04T14:39:40.095759Z",
"structure_string": "Na4 Ni2 Mo12 H52 N4 O60\n1.0\n11.367340 0.000000 0.000000\n0.000000 12.026310 0.000000\n0.000000 5.436469 10.782813\nNa Ni Mo H N O\n4 2 12 52 4 60\ndirect\n0.804627 0.426724 0.916322 Na\n0.304627 0.073276 0.083678 Na\n0.195373 0.573276 0.083678 Na\n0.695373 0.926724 0.916322 Na\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.727091 0.318417 0.663004 Mo\n0.227091 0.181583 0.336996 Mo\n0.272909 0.681583 0.336996 Mo\n0.772909 0.818417 0.663004 Mo\n0.506298 0.637326 0.188836 Mo\n0.006298 0.862674 0.811164 Mo\n0.493702 0.362674 0.811164 Mo\n0.993702 0.137326 0.188836 Mo\n0.734619 0.459998 0.354440 Mo\n0.234619 0.040002 0.645560 Mo\n0.265381 0.540002 0.645560 Mo\n0.765381 0.959998 0.354440 Mo\n0.650738 0.552634 0.644952 H\n0.150738 0.947366 0.355048 H\n0.349262 0.447366 0.355048 H\n0.849262 0.052634 0.644952 H\n0.570037 0.282405 0.499812 H\n0.070037 0.217595 0.500188 H\n0.429963 0.717595 0.500188 H\n0.929963 0.782405 0.499812 H\n0.648148 0.683796 0.356128 H\n0.148148 0.816204 0.643872 H\n0.351852 0.316204 0.643872 H\n0.851852 0.183796 0.356128 H\n0.775789 0.654418 0.943281 H\n0.275789 0.845582 0.056719 H\n0.224211 0.345582 0.056719 H\n0.724211 0.154418 0.943281 H\n0.712096 0.569391 0.066933 H\n0.212096 0.930609 0.933067 H\n0.287904 0.430609 0.933067 H\n0.787904 0.069391 0.066933 H\n0.526263 0.165700 0.407605 H\n0.026263 0.334300 0.592395 H\n0.473737 0.834300 0.592395 H\n0.973737 0.665700 0.407605 H\n0.479890 0.100759 0.540719 H\n0.979890 0.399241 0.459281 H\n0.520110 0.899241 0.459281 H\n0.020110 0.600759 0.540719 H\n0.067442 0.477707 0.891450 H\n0.567442 0.022293 0.108550 H\n0.932558 0.522293 0.108550 H\n0.432558 0.977707 0.891450 H\n0.984520 0.594589 0.833932 H\n0.484520 0.905411 0.166068 H\n0.015480 0.405411 0.166068 H\n0.515480 0.094589 0.833932 H\n0.556744 0.365133 0.195457 H\n0.056744 0.134867 0.804543 H\n0.443256 0.634867 0.804543 H\n0.943256 0.865133 0.195457 H\n0.598824 0.222861 0.203129 H\n0.098824 0.277139 0.796871 H\n0.401176 0.777139 0.796871 H\n0.901176 0.722861 0.203129 H\n0.455733 0.263472 0.182370 H\n0.955733 0.236528 0.817630 H\n0.544267 0.736528 0.817630 H\n0.044267 0.763472 0.182370 H\n0.554898 0.340050 0.066958 H\n0.054898 0.159950 0.933042 H\n0.445102 0.659950 0.933042 H\n0.945102 0.840050 0.066958 H\n0.540820 0.298930 0.163011 N\n0.040820 0.201070 0.836989 N\n0.459180 0.701070 0.836989 N\n0.959180 0.798930 0.163011 N\n0.609809 0.480145 0.644935 O\n0.109809 0.019855 0.355065 O\n0.390191 0.519855 0.355065 O\n0.890191 0.980145 0.644935 O\n0.603548 0.358393 0.503177 O\n0.103548 0.141607 0.496823 O\n0.396452 0.641607 0.496823 O\n0.896452 0.858393 0.503177 O\n0.611534 0.608251 0.357704 O\n0.111534 0.891749 0.642296 O\n0.388466 0.391749 0.642296 O\n0.888466 0.108251 0.357704 O\n0.585800 0.249263 0.770459 O\n0.085800 0.250737 0.229541 O\n0.414200 0.750737 0.229541 O\n0.914200 0.749263 0.770459 O\n0.817302 0.336753 0.773487 O\n0.317302 0.163247 0.226513 O\n0.182698 0.663247 0.226513 O\n0.682698 0.836753 0.773487 O\n0.775748 0.177092 0.670938 O\n0.275748 0.322908 0.329062 O\n0.224252 0.822908 0.329062 O\n0.724252 0.677092 0.670938 O\n0.803801 0.437406 0.512660 O\n0.303801 0.062594 0.487340 O\n0.196199 0.562594 0.487340 O\n0.696199 0.937406 0.512660 O\n0.788232 0.327348 0.346617 O\n0.288232 0.172652 0.653383 O\n0.211768 0.672652 0.653383 O\n0.711768 0.827348 0.346617 O\n0.829144 0.581881 0.261296 O\n0.329144 0.918119 0.738704 O\n0.170856 0.418119 0.738704 O\n0.670856 0.081881 0.261296 O\n0.601843 0.484743 0.235935 O\n0.101843 0.015257 0.764065 O\n0.398157 0.515257 0.764065 O\n0.898157 0.984743 0.235935 O\n0.605327 0.746642 0.086235 O\n0.105327 0.753358 0.913765 O\n0.394673 0.253358 0.913765 O\n0.894673 0.246642 0.086235 O\n0.407170 0.608416 0.090780 O\n0.907170 0.891584 0.909220 O\n0.592830 0.391584 0.909220 O\n0.092830 0.108416 0.090780 O\n0.766741 0.567615 0.005103 O\n0.266741 0.932385 0.994897 O\n0.233259 0.432385 0.994897 O\n0.733259 0.067615 0.005103 O\n0.542745 0.155649 0.490355 O\n0.042745 0.344351 0.509645 O\n0.457255 0.844351 0.509645 O\n0.957255 0.655649 0.490355 O\n0.988265 0.504429 0.859914 O\n0.488265 0.995571 0.140086 O\n0.011735 0.495571 0.140086 O\n0.511735 0.004429 0.859914 O\n",
"nsites": 134,
"nelements": 6,
"elements": [
"Na",
"Ni",
"Mo",
"H",
"N",
"O"
],
"chemical_system": "H-Mo-N-Na-Ni-O",
"density": 2.7362676687476246,
"density_atomic": 0.0909036832464325,
"volume": 1474.0876850582267,
"volume_molar": 6.624748904479993,
"formula_full": "Na4 Ni2 Mo12 H52 N4 O60",
"formula_reduced": "Na2NiMo6H26(NO15)2",
"formula_anonymous": "AB2C2D6E26F30",
"energy": -848.9684543200001,
"energy_per_atom": -6.335585480000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -762.79845432,
"band_gap": 2.6576,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.607000Z",
"spacegroup": 14
}
]
}