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=24",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=22",
"results": [
{
"id": "mp-1233519",
"created_at": "2022-09-04T14:46:18.443326Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.082209 -0.002747 -0.535207\n-3.043442 5.266160 0.535080\n-1.246002 0.719182 15.853963\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.125785 0.874245 0.387256 Ba\n0.307218 0.692764 0.793684 Ba\n0.604336 0.395650 0.645079 Ba\n0.675209 0.324809 0.920528 Ba\n0.378000 0.622016 0.048471 Ba\n0.744627 0.255428 0.198868 Ba\n0.433020 0.566958 0.306229 Ca\n0.985621 0.014454 0.815327 Nb\n0.062029 0.937891 0.166168 Nb\n0.025549 0.974490 0.998528 Ir\n0.632996 0.367039 0.444500 Cl\n0.236901 0.763139 0.590516 Cl\n0.160095 0.295895 0.912092 O\n0.301469 0.183931 0.765030 O\n0.228736 0.230310 0.237966 O\n0.815641 0.698630 0.765002 O\n0.813208 0.187407 0.754915 O\n0.884644 0.644591 0.084258 O\n0.230179 0.768876 0.247200 O\n0.355406 0.114972 0.084297 O\n0.886402 0.113994 0.077169 O\n0.704168 0.840340 0.912069 O\n0.769477 0.771744 0.237894 O\n0.160117 0.839596 0.919450 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.9684172588054185,
"density_atomic": 0.04771476384428305,
"volume": 502.9889716802101,
"volume_molar": 12.621126617441162,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.10086918000002,
"energy_per_atom": -7.2542028825000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.62886918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8160638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.944000Z",
"spacegroup": 8
},
{
"id": "mp-1223658",
"created_at": "2022-09-04T14:46:20.371398Z",
"structure_string": "K1 Al3 Fe2 Si2 H2 O12\n1.0\n-2.654370 4.666967 0.466376\n-0.000295 0.051354 -10.528229\n-5.320052 -0.011263 0.978483\nK Al Fe Si H O\n1 3 2 2 2 12\ndirect\n0.989034 0.000108 0.004691 K\n0.343267 0.500487 0.826549 Al\n0.325557 0.230909 0.418571 Al\n0.657721 0.768453 0.594969 Al\n0.662285 0.499162 0.173476 Fe\n0.003018 0.500536 0.500008 Fe\n0.652637 0.229206 0.748499 Si\n0.329759 0.770321 0.248352 Si\n0.048686 0.310116 0.055409 H\n0.025994 0.691343 0.907940 H\n0.040187 0.403956 0.097096 O\n0.025880 0.597493 0.876210 O\n0.421611 0.171152 0.644394 O\n0.573161 0.181354 0.050864 O\n0.562816 0.815359 0.356342 O\n0.411899 0.830478 0.957792 O\n0.329648 0.403051 0.498194 O\n0.633033 0.391945 0.803638 O\n0.642617 0.596511 0.567597 O\n0.336190 0.607909 0.165813 O\n0.976487 0.181911 0.497667 O\n0.008511 0.818241 0.505930 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"K",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-K-O-Si",
"density": 3.0577113099553506,
"density_atomic": 0.08406240005646452,
"volume": 261.71034832722654,
"volume_molar": 7.163893436250858,
"formula_full": "K1 Al3 Fe2 Si2 H2 O12",
"formula_reduced": "KAl3Fe2Si2(HO6)2",
"formula_anonymous": "AB2C2D2E3F12",
"energy": -166.34059504,
"energy_per_atom": -7.560936138181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.58459504,
"band_gap": 3.5502,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.957000Z",
"spacegroup": 1
},
{
"id": "mp-1236170",
"created_at": "2022-09-04T14:46:20.424596Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.488195 3.360782 -3.561949\n-5.488197 3.360791 3.561955\n0.274865 0.000007 7.532718\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.007154 0.992843 0.006554 Ba\n0.787949 0.212053 0.410548 Li\n0.003143 0.996858 0.507660 Al\n0.473900 0.982997 0.511349 Al\n0.017003 0.526100 0.511350 Al\n0.272178 0.727822 0.877744 P\n0.721958 0.278042 0.105930 P\n0.312511 0.687488 0.331278 H\n0.692114 0.307885 0.666946 H\n0.335812 0.664188 0.108407 O\n0.661466 0.338533 0.877127 O\n0.132365 0.867636 0.775295 O\n0.864860 0.135141 0.230336 O\n0.119708 0.510362 0.785240 O\n0.489638 0.880291 0.785239 O\n0.507625 0.122994 0.209733 O\n0.877005 0.492375 0.209732 O\n0.303601 0.696398 0.455879 O\n0.698580 0.301420 0.539999 O\n0.795583 0.967414 0.612841 O\n0.032587 0.204418 0.612841 O\n0.976562 0.792720 0.403093 O\n0.207280 0.023438 0.403092 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Li-O-P",
"density": 2.995648500457424,
"density_atomic": 0.08085564515188308,
"volume": 284.4575657864792,
"volume_molar": 7.448015223535383,
"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -157.51891942,
"energy_per_atom": -6.848648670434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.90091942,
"band_gap": 1.9554,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.193000Z",
"spacegroup": 8
},
{
"id": "mp-560249",
"created_at": "2022-09-04T14:46:22.487384Z",
"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.925383 0.000000 0.000000\n-0.732844 6.690161 0.000000\n-1.796039 -1.921005 8.644551\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.940418 0.296716 0.679747 Si\n0.059582 0.703284 0.320253 Si\n0.489495 0.898872 0.746085 H\n0.843561 0.488483 0.719886 H\n0.754113 0.848897 0.859680 H\n0.827202 0.155858 0.529780 H\n0.512071 0.220989 0.933367 H\n0.245887 0.151103 0.140320 H\n0.217884 0.817125 0.951008 H\n0.487929 0.779011 0.066633 H\n0.236422 0.589483 0.027038 H\n0.782116 0.182875 0.048992 H\n0.270184 0.143592 0.340955 H\n0.156439 0.511517 0.280114 H\n0.729816 0.856408 0.659045 H\n0.510505 0.101128 0.253915 H\n0.763578 0.410517 0.972962 H\n0.172798 0.844142 0.470220 H\n0.319513 0.076840 0.233782 C\n0.680487 0.923160 0.766218 C\n0.702629 0.245609 0.950284 C\n0.297371 0.754391 0.049716 C\n0.240034 0.856122 0.192346 N\n0.759966 0.143878 0.807654 N\n0.270580 0.407106 0.643177 Cl\n0.729420 0.592894 0.356823 Cl\n0.020195 0.180589 0.828534 O\n0.979805 0.819411 0.171466 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Si",
"density": 1.2175179037928017,
"density_atomic": 0.08170762632693233,
"volume": 342.68527013580234,
"volume_molar": 7.370353332630092,
"formula_full": "Si2 H16 C4 N2 Cl2 O2",
"formula_reduced": "SiH8C2NClO",
"formula_anonymous": "ABCDE2F8",
"energy": -144.08004702000002,
"energy_per_atom": -5.145715965000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.75604702,
"band_gap": 5.0286,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.130000Z",
"spacegroup": 2
},
{
"id": "mp-1233018",
"created_at": "2022-09-04T14:46:23.199349Z",
"structure_string": "Mg1 Mn1 V1 P2 H2 O10\n1.0\n5.443482 -0.139104 0.088769\n-2.124632 7.125847 -0.140559\n-0.604496 -2.066646 4.767889\nMg Mn V P H O\n1 1 1 2 2 10\ndirect\n0.506143 0.002618 0.995008 Mg\n0.005774 0.002060 0.994887 Mn\n0.005927 0.502208 0.995062 V\n0.361456 0.256280 0.632556 P\n0.650261 0.748084 0.356834 P\n0.967674 0.309740 0.322290 H\n0.044227 0.694230 0.668262 H\n0.118756 0.760294 0.875901 O\n0.156867 0.364723 0.667460 O\n0.359846 0.598263 0.251061 O\n0.320483 0.130924 0.306383 O\n0.302806 0.102889 0.773677 O\n0.708781 0.901359 0.215372 O\n0.691073 0.873693 0.683023 O\n0.651938 0.405867 0.738256 O\n0.854748 0.639623 0.321990 O\n0.893240 0.244181 0.114479 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Mn-O-P-V",
"density": 3.218515440838183,
"density_atomic": 0.09304178802726502,
"volume": 182.7135995604288,
"volume_molar": 6.472511854818685,
"formula_full": "Mg1 Mn1 V1 P2 H2 O10",
"formula_reduced": "MgMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -128.60832143,
"energy_per_atom": -7.565195378235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.37032143,
"band_gap": 0.8887999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0037668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.462000Z",
"spacegroup": 2
},
{
"id": "mp-1100919",
"created_at": "2022-09-04T14:46:24.092266Z",
"structure_string": "V4 P8 H52 C4 N12 O44\n1.0\n9.376187 -0.069098 0.727209\n1.527280 9.251220 0.727209\n-0.105409 -0.088768 13.688616\nV P H C N O\n4 8 52 4 12 44\ndirect\n0.263457 0.447401 0.995330 V\n0.447401 0.263457 0.495330 V\n0.552599 0.736543 0.504670 V\n0.736543 0.552599 0.004670 V\n0.006568 0.657986 0.874662 P\n0.338224 0.533645 0.626100 P\n0.342014 0.993432 0.625338 P\n0.533645 0.338224 0.126100 P\n0.466355 0.661776 0.873900 P\n0.657986 0.006568 0.374662 P\n0.661776 0.466355 0.373900 P\n0.993432 0.342014 0.125338 P\n0.025716 0.291760 0.770512 H\n0.064190 0.315689 0.509627 H\n0.988283 0.958917 0.115192 H\n0.041439 0.836212 0.042586 H\n0.076286 0.648860 0.714906 H\n0.146123 0.268613 0.667264 H\n0.041083 0.011717 0.384808 H\n0.118434 0.628675 0.506150 H\n0.203678 0.177331 0.399653 H\n0.177331 0.203678 0.899653 H\n0.212287 0.324181 0.339437 H\n0.268613 0.146123 0.167264 H\n0.315689 0.064190 0.009627 H\n0.291760 0.025716 0.270512 H\n0.163788 0.958561 0.457414 H\n0.212961 0.597719 0.249787 H\n0.189296 0.785465 0.881587 H\n0.214535 0.810704 0.618413 H\n0.324181 0.212287 0.839437 H\n0.279014 0.581424 0.367521 H\n0.362604 0.468651 0.784381 H\n0.371325 0.881566 0.993850 H\n0.468651 0.362604 0.284381 H\n0.402281 0.787039 0.250213 H\n0.418576 0.720986 0.132479 H\n0.351140 0.923714 0.785094 H\n0.648860 0.076286 0.214906 H\n0.581424 0.279014 0.867521 H\n0.597719 0.212961 0.749787 H\n0.531349 0.637396 0.715619 H\n0.628675 0.118434 0.006150 H\n0.637396 0.531349 0.215619 H\n0.720986 0.418576 0.632479 H\n0.675819 0.787713 0.160563 H\n0.785465 0.189296 0.381587 H\n0.810704 0.214535 0.118413 H\n0.787039 0.402281 0.750213 H\n0.836212 0.041439 0.542586 H\n0.708240 0.974284 0.729488 H\n0.684311 0.935810 0.990373 H\n0.731387 0.853877 0.832736 H\n0.787713 0.675819 0.660563 H\n0.822669 0.796322 0.100347 H\n0.796322 0.822669 0.600347 H\n0.881566 0.371325 0.493850 H\n0.958917 0.988283 0.615192 H\n0.853877 0.731387 0.332736 H\n0.923714 0.351140 0.285094 H\n0.958561 0.163788 0.957414 H\n0.011717 0.041083 0.884808 H\n0.935810 0.684311 0.490373 H\n0.974284 0.708240 0.229488 H\n0.062353 0.653896 0.362170 C\n0.346104 0.937647 0.137830 C\n0.653896 0.062353 0.862170 C\n0.937647 0.346104 0.637830 C\n0.046104 0.307068 0.696770 N\n0.038434 0.662456 0.459313 N\n0.307068 0.046104 0.196770 N\n0.194676 0.605194 0.323575 N\n0.337544 0.961566 0.040687 N\n0.394806 0.805324 0.176425 N\n0.605194 0.194676 0.823575 N\n0.662456 0.038434 0.959313 N\n0.805324 0.394806 0.676425 N\n0.692932 0.953896 0.803230 N\n0.961566 0.337544 0.540687 N\n0.953896 0.692932 0.303230 N\n0.010678 0.143428 0.893909 O\n0.015359 0.336932 0.239029 O\n0.143428 0.010678 0.393909 O\n0.145189 0.313415 0.076339 O\n0.100481 0.517704 0.906432 O\n0.078529 0.794177 0.897265 O\n0.232310 0.274185 0.403220 O\n0.248923 0.577517 0.070676 O\n0.205222 0.652307 0.638694 O\n0.313415 0.145189 0.576339 O\n0.274185 0.232310 0.903220 O\n0.336932 0.015359 0.739029 O\n0.205823 0.921471 0.602735 O\n0.320294 0.444813 0.539650 O\n0.350758 0.425160 0.719755 O\n0.425160 0.350758 0.219755 O\n0.444813 0.320294 0.039650 O\n0.347693 0.794778 0.861306 O\n0.395789 0.521870 0.884076 O\n0.517704 0.100481 0.406432 O\n0.422483 0.751077 0.429324 O\n0.521870 0.395789 0.384076 O\n0.478130 0.604211 0.615924 O\n0.577517 0.248923 0.570676 O\n0.482296 0.899519 0.593568 O\n0.604211 0.478130 0.115924 O\n0.652307 0.205222 0.138694 O\n0.555187 0.679706 0.960350 O\n0.574840 0.649242 0.780245 O\n0.649242 0.574840 0.280245 O\n0.679706 0.555187 0.460350 O\n0.794177 0.078529 0.397265 O\n0.663068 0.984641 0.260971 O\n0.725815 0.767690 0.096780 O\n0.686585 0.854811 0.423661 O\n0.794778 0.347693 0.361306 O\n0.751077 0.422483 0.929324 O\n0.767690 0.725815 0.596780 O\n0.921471 0.205823 0.102735 O\n0.899519 0.482296 0.093568 O\n0.854811 0.686585 0.923661 O\n0.856572 0.989322 0.606091 O\n0.984641 0.663068 0.760971 O\n0.989322 0.856572 0.106091 O\n",
"nsites": 124,
"nelements": 6,
"elements": [
"V",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-V",
"density": 1.987103169405142,
"density_atomic": 0.10419885684914998,
"volume": 1190.032249389419,
"volume_molar": 5.779469124808472,
"formula_full": "V4 P8 H52 C4 N12 O44",
"formula_reduced": "VP2H13CN3O11",
"formula_anonymous": "ABC2D3E11F13",
"energy": -792.8083572300001,
"energy_per_atom": -6.393615784112904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -751.44835723,
"band_gap": 2.8281,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.564000Z",
"spacegroup": 15
},
{
"id": "mp-764870",
"created_at": "2022-09-04T14:46:24.168294Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.470692 0.000000 0.014114\n0.000000 6.098325 0.000000\n0.019259 0.000000 14.317688\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.998155 0.500431 0.666922 Li\n0.999910 0.000585 0.000032 Li\n0.999910 0.499415 0.000032 Li\n0.999341 0.001119 0.333341 Li\n0.999341 0.498881 0.333341 Li\n0.998155 0.999569 0.666922 Li\n0.500874 0.000102 0.500577 Li\n0.500874 0.499898 0.500577 Li\n0.501277 0.001537 0.166794 Li\n0.501277 0.498463 0.166794 Li\n0.500782 0.000442 0.833235 Li\n0.500782 0.499558 0.833235 Li\n0.218341 0.750000 0.159865 Mn\n0.218559 0.750000 0.493105 Mn\n0.281791 0.250000 0.659536 Mn\n0.719744 0.750000 0.007094 Mn\n0.217835 0.750000 0.825184 Fe\n0.280429 0.250000 0.992821 Fe\n0.281485 0.250000 0.325750 Fe\n0.720019 0.750000 0.341349 Fe\n0.720047 0.750000 0.673318 Co\n0.781146 0.250000 0.839209 Co\n0.779533 0.250000 0.507353 Co\n0.780317 0.250000 0.173158 Co\n0.093183 0.250000 0.807472 P\n0.093562 0.250000 0.138249 P\n0.092664 0.250000 0.471406 P\n0.407476 0.750000 0.306263 P\n0.407907 0.750000 0.639670 P\n0.404749 0.750000 0.971837 P\n0.595373 0.250000 0.360536 P\n0.594054 0.250000 0.028222 P\n0.597376 0.250000 0.694382 P\n0.905674 0.750000 0.859357 P\n0.904349 0.750000 0.194651 P\n0.903348 0.750000 0.527543 P\n0.040872 0.750000 0.237025 O\n0.040044 0.750000 0.569558 O\n0.042243 0.750000 0.901469 O\n0.095934 0.250000 0.578794 O\n0.096751 0.250000 0.914192 O\n0.097469 0.250000 0.245982 O\n0.163978 0.049287 0.093065 O\n0.163978 0.450713 0.093065 O\n0.163439 0.049082 0.426280 O\n0.163439 0.450918 0.426280 O\n0.163897 0.046918 0.763234 O\n0.163897 0.453082 0.763234 O\n0.337861 0.548552 0.594675 O\n0.337861 0.951448 0.594675 O\n0.336454 0.547189 0.263025 O\n0.336454 0.952811 0.263025 O\n0.333837 0.547134 0.928275 O\n0.333837 0.952866 0.928275 O\n0.405621 0.750000 0.413811 O\n0.404252 0.750000 0.079187 O\n0.402973 0.750000 0.746914 O\n0.457748 0.250000 0.402004 O\n0.456297 0.250000 0.067839 O\n0.460458 0.250000 0.736474 O\n0.544294 0.750000 0.263955 O\n0.541724 0.750000 0.929615 O\n0.546031 0.750000 0.599040 O\n0.597780 0.250000 0.253396 O\n0.598353 0.250000 0.920604 O\n0.597888 0.250000 0.586605 O\n0.664467 0.049132 0.073923 O\n0.666193 0.047581 0.405284 O\n0.668026 0.046737 0.738465 O\n0.668026 0.453263 0.738465 O\n0.664467 0.450868 0.073923 O\n0.666193 0.452419 0.405284 O\n0.835153 0.545804 0.903474 O\n0.835153 0.954196 0.903474 O\n0.833136 0.546033 0.238229 O\n0.832141 0.546862 0.571895 O\n0.833136 0.953967 0.238229 O\n0.832141 0.953138 0.571895 O\n0.903342 0.750000 0.751852 O\n0.902883 0.750000 0.420362 O\n0.904878 0.750000 0.087415 O\n0.956044 0.250000 0.764998 O\n0.954923 0.250000 0.098780 O\n0.954394 0.250000 0.431344 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.45429100129272,
"density_atomic": 0.09188005122977583,
"volume": 914.2354501950679,
"volume_molar": 6.554350677210318,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -579.49014576,
"energy_per_atom": -6.898692211428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.26614576,
"band_gap": 0.0205000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7885983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.863000Z",
"spacegroup": 6
},
{
"id": "mp-1199490",
"created_at": "2022-09-04T14:46:25.457507Z",
"structure_string": "Mn4 H64 C16 S16 N32 Cl8\n1.0\n13.822570 0.000000 0.000000\n0.000000 13.822570 0.000000\n0.000000 0.000000 9.765926\nMn H C S N Cl\n4 64 16 16 32 8\ndirect\n0.750000 0.250000 0.250000 Mn\n0.250000 0.750000 0.250000 Mn\n0.250000 0.250000 0.750000 Mn\n0.750000 0.750000 0.750000 Mn\n0.750883 0.950778 0.483240 H\n0.249117 0.049222 0.483240 H\n0.549222 0.250883 0.983240 H\n0.450778 0.749117 0.983240 H\n0.749117 0.549222 0.016760 H\n0.250883 0.450778 0.016760 H\n0.950778 0.249117 0.516760 H\n0.049222 0.750883 0.516760 H\n0.750979 0.077680 0.466278 H\n0.249021 0.922320 0.466278 H\n0.422320 0.250979 0.966278 H\n0.577680 0.749021 0.966278 H\n0.749021 0.422320 0.033722 H\n0.250979 0.577680 0.033722 H\n0.077680 0.249021 0.533722 H\n0.922320 0.750979 0.533722 H\n0.668308 0.855281 0.327936 H\n0.331692 0.144719 0.327936 H\n0.644719 0.168308 0.827936 H\n0.355281 0.831692 0.827936 H\n0.831692 0.644719 0.172064 H\n0.168308 0.355281 0.172064 H\n0.855281 0.331692 0.672064 H\n0.144719 0.668308 0.672064 H\n0.603716 0.911972 0.194789 H\n0.396284 0.088028 0.194789 H\n0.588028 0.103716 0.694789 H\n0.411972 0.896284 0.694789 H\n0.896284 0.588028 0.305211 H\n0.103716 0.411972 0.305211 H\n0.911972 0.396284 0.805211 H\n0.088028 0.603716 0.805211 H\n0.137751 0.126032 0.102726 H\n0.862249 0.873968 0.102726 H\n0.373968 0.637751 0.602726 H\n0.626032 0.362249 0.602726 H\n0.362249 0.373968 0.397274 H\n0.637751 0.626032 0.397274 H\n0.126032 0.862249 0.897274 H\n0.873968 0.137751 0.897274 H\n0.080535 0.048681 0.220507 H\n0.919465 0.951319 0.220507 H\n0.451319 0.580535 0.720507 H\n0.548681 0.419465 0.720507 H\n0.419465 0.451319 0.279493 H\n0.580535 0.548681 0.279493 H\n0.048681 0.919465 0.779493 H\n0.951319 0.080535 0.779493 H\n0.054018 0.255059 0.009100 H\n0.945982 0.744941 0.009100 H\n0.244941 0.554018 0.509100 H\n0.755059 0.445982 0.509100 H\n0.445982 0.244941 0.490900 H\n0.554018 0.755059 0.490900 H\n0.255059 0.945982 0.990900 H\n0.744941 0.054018 0.990900 H\n0.940374 0.286076 0.076082 H\n0.059626 0.713924 0.076082 H\n0.213924 0.440374 0.576082 H\n0.786076 0.559626 0.576082 H\n0.559626 0.213924 0.423918 H\n0.440374 0.786076 0.423918 H\n0.286076 0.059626 0.923918 H\n0.713924 0.940374 0.923918 H\n0.999464 0.164729 0.159573 C\n0.000536 0.835271 0.159573 C\n0.335271 0.499464 0.659573 C\n0.664729 0.500536 0.659573 C\n0.500536 0.335271 0.340427 C\n0.499464 0.664729 0.340427 C\n0.164729 0.000536 0.840427 C\n0.835271 0.999464 0.840427 C\n0.675574 0.004621 0.318503 C\n0.324426 0.995379 0.318503 C\n0.495379 0.175574 0.818503 C\n0.504621 0.824426 0.818503 C\n0.824426 0.495379 0.181497 C\n0.175574 0.504621 0.181497 C\n0.004621 0.324426 0.681497 C\n0.995379 0.675574 0.681497 C\n0.905225 0.136785 0.266712 S\n0.094775 0.863215 0.266712 S\n0.363215 0.405225 0.766712 S\n0.636785 0.594775 0.766712 S\n0.594775 0.363215 0.233288 S\n0.405225 0.636785 0.233288 S\n0.136785 0.094775 0.733288 S\n0.863215 0.905225 0.733288 S\n0.638479 0.103031 0.224684 S\n0.361521 0.896969 0.224684 S\n0.396969 0.138479 0.724684 S\n0.603031 0.861521 0.724684 S\n0.861521 0.396969 0.275316 S\n0.138479 0.603031 0.275316 S\n0.103031 0.361521 0.775316 S\n0.896969 0.638479 0.775316 S\n0.729580 0.011308 0.431530 N\n0.270420 0.988692 0.431530 N\n0.488692 0.229580 0.931530 N\n0.511308 0.770420 0.931530 N\n0.770420 0.488692 0.068470 N\n0.229580 0.511308 0.068470 N\n0.011308 0.270420 0.568470 N\n0.988692 0.729580 0.568470 N\n0.649123 0.916461 0.275738 N\n0.350877 0.083539 0.275738 N\n0.583539 0.149123 0.775738 N\n0.416461 0.850877 0.775738 N\n0.850877 0.583539 0.224262 N\n0.149123 0.416461 0.224262 N\n0.916461 0.350877 0.724262 N\n0.083539 0.649123 0.724262 N\n0.079411 0.109998 0.162318 N\n0.920589 0.890002 0.162318 N\n0.390002 0.579411 0.662318 N\n0.609998 0.420589 0.662318 N\n0.420589 0.390002 0.337682 N\n0.579411 0.609998 0.337682 N\n0.109998 0.920589 0.837682 N\n0.890002 0.079411 0.837682 N\n0.996999 0.239244 0.071633 N\n0.003001 0.760756 0.071633 N\n0.260756 0.496999 0.571633 N\n0.739244 0.503001 0.571633 N\n0.503001 0.260756 0.428367 N\n0.496999 0.739244 0.428367 N\n0.239244 0.003001 0.928367 N\n0.760756 0.996999 0.928367 N\n0.747246 0.255784 0.985508 Cl\n0.252754 0.744216 0.985508 Cl\n0.244216 0.247246 0.485508 Cl\n0.755784 0.752754 0.485508 Cl\n0.752754 0.244216 0.514492 Cl\n0.247246 0.755784 0.514492 Cl\n0.255784 0.252754 0.014492 Cl\n0.744216 0.747246 0.014492 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mn-N-S",
"density": 1.5318532032339969,
"density_atomic": 0.07503035660973402,
"volume": 1865.91143006559,
"volume_molar": 8.026272341105628,
"formula_full": "Mn4 H64 C16 S16 N32 Cl8",
"formula_reduced": "MnH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -817.2673214700001,
"energy_per_atom": -5.837623724785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -792.7553214700001,
"band_gap": 1.6433999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.1160496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.137000Z",
"spacegroup": 86
},
{
"id": "mp-1193721",
"created_at": "2022-09-04T14:46:25.611752Z",
"structure_string": "Fe1 H12 C8 S2 N2 O2\n1.0\n5.748245 0.062855 -0.985770\n-1.406154 7.577447 -2.633446\n0.075027 0.141172 8.239435\nFe H C S N O\n1 12 8 2 2 2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.090830 0.721776 0.385515 H\n0.909170 0.278224 0.614485 H\n0.127187 0.928031 0.349578 H\n0.872813 0.071969 0.650422 H\n0.045750 0.733526 0.169793 H\n0.954250 0.266474 0.830207 H\n0.694083 0.863843 0.183794 H\n0.305917 0.136157 0.816206 H\n0.407414 0.821432 0.049213 H\n0.592586 0.178568 0.950787 H\n0.489938 0.014474 0.231476 H\n0.510062 0.985526 0.768524 H\n0.153548 0.790640 0.302540 C\n0.846452 0.209360 0.697460 C\n0.406725 0.782616 0.293074 C\n0.593275 0.217384 0.706926 C\n0.509280 0.875838 0.183840 C\n0.490720 0.124162 0.816160 C\n0.916944 0.351528 0.308501 C\n0.083056 0.648472 0.691499 C\n0.157938 0.302274 0.242224 S\n0.842062 0.697726 0.757776 S\n0.739649 0.384687 0.354296 N\n0.260351 0.615313 0.645704 N\n0.529956 0.702895 0.369798 O\n0.470044 0.297105 0.630202 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-S",
"density": 1.3200607552212327,
"density_atomic": 0.07448395236069073,
"volume": 362.49419028211213,
"volume_molar": 8.085151994670754,
"formula_full": "Fe1 H12 C8 S2 N2 O2",
"formula_reduced": "FeH12C8S2(NO)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -166.61683899,
"energy_per_atom": -6.1709940366666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.25883899,
"band_gap": 2.5357,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.202000Z",
"spacegroup": 2
},
{
"id": "mp-683793",
"created_at": "2022-09-04T14:46:26.760808Z",
"structure_string": "Fe16 Te8 Mo4 C56 S8 O56\n1.0\n11.737259 0.000000 0.000000\n0.000000 14.574568 0.000000\n0.000000 0.000000 15.603315\nFe Te Mo C S O\n16 8 4 56 8 56\ndirect\n0.435546 0.009223 0.404522 Fe\n0.838440 0.903903 0.530425 Fe\n0.564454 0.990777 0.904522 Fe\n0.338440 0.596097 0.030425 Fe\n0.751875 0.870513 0.309872 Fe\n0.929852 0.736863 0.927398 Fe\n0.429852 0.763137 0.427398 Fe\n0.248125 0.129487 0.809872 Fe\n0.251875 0.629487 0.809872 Fe\n0.935546 0.490777 0.904522 Fe\n0.661560 0.403903 0.530425 Fe\n0.070148 0.263137 0.427398 Fe\n0.748125 0.370513 0.309872 Fe\n0.570148 0.236863 0.927398 Fe\n0.064454 0.509223 0.404522 Fe\n0.161560 0.096097 0.030425 Fe\n0.776286 0.762332 0.441544 Te\n0.723714 0.262332 0.441544 Te\n0.223714 0.237668 0.941544 Te\n0.997789 0.373615 0.310666 Te\n0.502211 0.873615 0.310666 Te\n0.497789 0.126385 0.810666 Te\n0.002211 0.626385 0.810666 Te\n0.276286 0.737668 0.941544 Te\n0.106831 0.608772 0.974552 Mo\n0.393169 0.108772 0.974552 Mo\n0.893169 0.391228 0.474552 Mo\n0.606831 0.891228 0.474552 Mo\n0.097973 0.131778 0.798140 C\n0.156779 0.991223 0.090426 C\n0.197714 0.513359 0.351127 C\n0.802286 0.486641 0.851127 C\n0.014864 0.097315 0.002109 C\n0.224490 0.724857 0.738337 C\n0.092745 0.193951 0.520626 C\n0.765544 0.455781 0.227448 C\n0.904781 0.403814 0.982008 C\n0.207085 0.254378 0.380388 C\n0.724490 0.775143 0.238337 C\n0.985918 0.586682 0.337581 C\n0.514082 0.086682 0.337581 C\n0.402411 0.998497 0.051680 C\n0.147343 0.166251 0.123845 C\n0.647343 0.333749 0.623845 C\n0.902027 0.868222 0.298140 C\n0.907255 0.806049 0.020626 C\n0.898980 0.317594 0.584312 C\n0.497263 0.670269 0.371432 C\n0.843221 0.008777 0.590426 C\n0.002737 0.170269 0.371432 C\n0.275510 0.224857 0.738337 C\n0.775510 0.275143 0.238337 C\n0.592745 0.306049 0.020626 C\n0.407255 0.693951 0.520626 C\n0.485136 0.597315 0.002109 C\n0.402027 0.631778 0.798140 C\n0.292915 0.754378 0.380388 C\n0.343221 0.491223 0.090426 C\n0.398980 0.182406 0.084312 C\n0.985136 0.902685 0.502109 C\n0.597973 0.368222 0.298140 C\n0.792915 0.745622 0.880388 C\n0.265544 0.044219 0.727448 C\n0.234456 0.544219 0.727448 C\n0.514864 0.402685 0.502109 C\n0.595219 0.903814 0.982008 C\n0.697714 0.986641 0.851127 C\n0.734456 0.955781 0.227448 C\n0.485918 0.913318 0.837581 C\n0.352657 0.666251 0.123845 C\n0.502737 0.329731 0.871432 C\n0.997263 0.829731 0.871432 C\n0.101020 0.682406 0.084312 C\n0.302286 0.013359 0.351127 C\n0.656779 0.508777 0.590426 C\n0.902411 0.501503 0.551680 C\n0.597589 0.001503 0.551680 C\n0.852657 0.833749 0.623845 C\n0.707085 0.245622 0.880388 C\n0.097589 0.498497 0.051680 C\n0.404781 0.096186 0.482008 C\n0.095219 0.596186 0.482008 C\n0.014082 0.413318 0.837581 C\n0.601020 0.817594 0.584312 C\n0.598723 0.105002 0.999335 S\n0.901277 0.605002 0.999335 S\n0.765518 0.979528 0.415222 S\n0.265518 0.520472 0.915222 S\n0.734482 0.479528 0.415222 S\n0.234482 0.020472 0.915222 S\n0.401277 0.894998 0.499335 S\n0.098723 0.394998 0.499335 S\n0.593064 0.778648 0.649070 O\n0.882373 0.346229 0.030511 O\n0.785383 0.980925 0.817005 O\n0.093064 0.721352 0.149070 O\n0.906936 0.278648 0.649070 O\n0.617627 0.846229 0.030511 O\n0.999563 0.870060 0.288139 O\n0.418388 0.402913 0.486022 O\n0.285383 0.519075 0.317005 O\n0.297629 0.247496 0.351145 O\n0.903749 0.562052 0.600548 O\n0.202371 0.747496 0.351145 O\n0.711288 0.714306 0.191840 O\n0.849955 0.077096 0.627857 O\n0.864251 0.788962 0.684635 O\n0.288712 0.285694 0.691840 O\n0.214617 0.019075 0.317005 O\n0.135749 0.211038 0.184635 O\n0.563213 0.135700 0.292060 O\n0.499563 0.629940 0.788139 O\n0.117627 0.653771 0.530511 O\n0.462011 0.389094 0.832373 O\n0.596251 0.062052 0.600548 O\n0.349955 0.422904 0.127857 O\n0.650045 0.577096 0.627857 O\n0.537989 0.610906 0.332373 O\n0.150045 0.922904 0.127857 O\n0.767702 0.509348 0.172904 O\n0.635749 0.288962 0.684635 O\n0.081612 0.902913 0.486022 O\n0.267702 0.990652 0.672904 O\n0.037989 0.889094 0.832373 O\n0.403749 0.937948 0.100548 O\n0.500437 0.370060 0.288139 O\n0.702371 0.752504 0.851145 O\n0.581612 0.597087 0.986022 O\n0.609472 0.353557 0.079017 O\n0.918388 0.097087 0.986022 O\n0.000437 0.129940 0.788139 O\n0.406936 0.221352 0.149070 O\n0.211288 0.785694 0.691840 O\n0.063213 0.364300 0.792060 O\n0.788712 0.214306 0.191840 O\n0.797629 0.252504 0.851145 O\n0.936787 0.635700 0.292060 O\n0.382373 0.153771 0.530511 O\n0.096251 0.437948 0.100548 O\n0.732298 0.009348 0.172904 O\n0.962011 0.110906 0.332373 O\n0.890528 0.853557 0.079017 O\n0.390528 0.646443 0.579017 O\n0.714617 0.480925 0.817005 O\n0.109472 0.146443 0.579017 O\n0.364251 0.711038 0.184635 O\n0.232298 0.490652 0.672904 O\n0.436787 0.864300 0.792060 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Fe",
"Te",
"Mo",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Mo-O-S-Te",
"density": 2.5650782625449664,
"density_atomic": 0.0554475626614279,
"volume": 2669.188561158455,
"volume_molar": 10.860965696133842,
"formula_full": "Fe16 Te8 Mo4 C56 S8 O56",
"formula_reduced": "Fe4Te2MoC14(SO7)2",
"formula_anonymous": "AB2C2D4E14F14",
"energy": -1114.41383654,
"energy_per_atom": -7.5298232198648645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.63783654,
"band_gap": 1.2022,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.512000Z",
"spacegroup": 33
},
{
"id": "mp-771021",
"created_at": "2022-09-04T14:46:29.805156Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n0.027474 -6.788158 5.094053\n8.806981 0.139820 0.259809\n0.242314 6.819218 5.137412\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.126948 0.253655 0.136385 Na\n0.626910 0.253560 0.636279 Na\n0.880463 0.250408 0.380686 Na\n0.380552 0.250342 0.880673 Na\n0.120172 0.754822 0.615294 Na\n0.620191 0.754909 0.115293 Na\n0.272256 0.103834 0.507696 Li\n0.772252 0.103856 0.007762 Li\n0.888592 0.723845 0.854927 Li\n0.388641 0.723974 0.354960 Li\n0.725835 0.897315 0.507972 Li\n0.225825 0.897385 0.007955 Li\n0.509851 0.360803 0.263883 Mn\n0.987253 0.645488 0.224737 Mn\n0.009628 0.360637 0.763823 Mn\n0.487348 0.645404 0.724687 Mn\n0.233416 0.412422 0.480987 P\n0.733515 0.412400 0.981008 P\n0.761160 0.594270 0.508540 P\n0.261090 0.594319 0.008467 P\n0.975935 0.041941 0.742413 C\n0.475971 0.041998 0.242404 C\n0.028265 0.952230 0.273155 C\n0.528275 0.952217 0.773156 C\n0.069679 0.084304 0.329224 O\n0.569691 0.084269 0.829226 O\n0.100546 0.064667 0.865849 O\n0.600576 0.064663 0.365868 O\n0.894728 0.158892 0.654188 O\n0.394785 0.158955 0.154228 O\n0.367133 0.309621 0.442204 O\n0.867347 0.309638 0.942339 O\n0.183596 0.323446 0.621851 O\n0.683630 0.323510 0.121866 O\n0.082344 0.429854 0.327136 O\n0.582540 0.429742 0.827094 O\n0.708171 0.431849 0.458631 O\n0.208176 0.431851 0.958629 O\n0.295733 0.573987 0.525058 O\n0.795724 0.573998 0.025057 O\n0.901540 0.578423 0.673272 O\n0.401549 0.578530 0.173218 O\n0.822082 0.686385 0.377400 O\n0.322032 0.686425 0.877305 O\n0.616428 0.691781 0.533533 O\n0.116197 0.691756 0.033350 O\n0.119629 0.833013 0.341731 O\n0.619600 0.832982 0.841708 O\n0.899728 0.936641 0.151344 O\n0.399715 0.936653 0.651311 O\n0.928365 0.906031 0.702101 O\n0.428396 0.906102 0.202134 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7635912974753474,
"density_atomic": 0.08490709854072685,
"volume": 612.4340708104339,
"volume_molar": 7.0926234243081545,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.56705507,
"energy_per_atom": -7.260904905192307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.65905507,
"band_gap": 3.5219,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0004915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.830000Z",
"spacegroup": 1
},
{
"id": "mp-738697",
"created_at": "2022-09-04T14:46:31.372276Z",
"structure_string": "Al6 P8 H36 C6 N6 O32\n1.0\n-8.475332 0.000000 0.000000\n0.927503 11.381737 0.000000\n-0.117075 -3.505150 -11.077570\nAl P H C N O\n6 8 36 6 6 32\ndirect\n0.851560 0.652718 0.574534 Al\n0.148440 0.347282 0.425466 Al\n0.680223 0.949296 0.867457 Al\n0.319777 0.050704 0.132543 Al\n0.261310 0.711678 0.783865 Al\n0.738690 0.288322 0.216135 Al\n0.476186 0.806907 0.019629 P\n0.523814 0.193093 0.980371 P\n0.022535 0.894423 0.760416 P\n0.977465 0.105577 0.239584 P\n0.021963 0.472012 0.685669 P\n0.978037 0.527988 0.314331 P\n0.525890 0.767927 0.619551 P\n0.474110 0.232073 0.380449 P\n0.891179 0.838004 0.178600 H\n0.108821 0.161996 0.821400 H\n0.750802 0.722827 0.122813 H\n0.249198 0.277173 0.877187 H\n0.923890 0.694129 0.185641 H\n0.076110 0.305871 0.814359 H\n0.436265 0.697637 0.209051 H\n0.563735 0.302363 0.790949 H\n0.266239 0.632793 0.255574 H\n0.733761 0.367207 0.744426 H\n0.414836 0.703426 0.357654 H\n0.585164 0.296574 0.642346 H\n0.343345 0.074652 0.531868 H\n0.656655 0.925348 0.468132 H\n0.219816 0.000966 0.613740 H\n0.780184 0.999034 0.386260 H\n0.378866 0.932319 0.538556 H\n0.621134 0.067681 0.461444 H\n0.926608 0.612793 0.967965 H\n0.073392 0.387207 0.032035 H\n0.901233 0.765147 0.960682 H\n0.098767 0.234853 0.039318 H\n0.076986 0.735573 0.026730 H\n0.923014 0.264427 0.973270 H\n0.436197 0.476144 0.149955 H\n0.563803 0.523856 0.850045 H\n0.594389 0.552110 0.252192 H\n0.405611 0.447890 0.747808 H\n0.423307 0.483707 0.306044 H\n0.576693 0.516293 0.693956 H\n0.106670 0.994657 0.414534 H\n0.893330 0.005343 0.585466 H\n0.266367 0.908105 0.345955 H\n0.733633 0.091895 0.654045 H\n0.126388 0.847089 0.434271 H\n0.873612 0.152911 0.565729 H\n0.190739 0.931042 0.425262 C\n0.809261 0.068958 0.574738 C\n0.465813 0.532375 0.242436 C\n0.534187 0.467625 0.757564 C\n0.949487 0.711562 0.013718 C\n0.050513 0.288438 0.986282 C\n0.289765 0.990276 0.535632 N\n0.710235 0.009724 0.464368 N\n0.389632 0.650371 0.268824 N\n0.610368 0.349629 0.731176 N\n0.873364 0.742952 0.133920 N\n0.126636 0.257048 0.866080 N\n0.540813 0.732852 0.094586 O\n0.459187 0.267148 0.905414 O\n0.389684 0.721632 0.903751 O\n0.610316 0.278368 0.096249 O\n0.579355 0.880199 0.729337 O\n0.420645 0.119801 0.270663 O\n0.961093 0.793536 0.642628 O\n0.038907 0.206464 0.357372 O\n0.367403 0.707209 0.651396 O\n0.632597 0.292791 0.348604 O\n0.882342 0.928416 0.848055 O\n0.117658 0.071584 0.151945 O\n0.142696 0.836645 0.822939 O\n0.857304 0.163355 0.177061 O\n0.097102 0.006861 0.729997 O\n0.902898 0.993139 0.270003 O\n0.144938 0.573022 0.761273 O\n0.855062 0.426978 0.238727 O\n0.649292 0.670551 0.598314 O\n0.350708 0.329449 0.401686 O\n0.896187 0.535101 0.633502 O\n0.103813 0.464899 0.366498 O\n0.505127 0.810259 0.508057 O\n0.494873 0.189741 0.491943 O\n0.943293 0.396935 0.761412 O\n0.056707 0.603065 0.238588 O\n0.612748 0.885520 0.980149 O\n0.387252 0.114480 0.019851 O\n0.353579 0.894193 0.092850 O\n0.646421 0.105807 0.907150 O\n0.111937 0.387331 0.579758 O\n0.888063 0.612669 0.420242 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 1.73118768890355,
"density_atomic": 0.08796665641232662,
"volume": 1068.5867103939163,
"volume_molar": 6.845935727933531,
"formula_full": "Al6 P8 H36 C6 N6 O32",
"formula_reduced": "Al3P4H18C3N3O16",
"formula_anonymous": "A3B3C3D4E16F18",
"energy": -609.29440931,
"energy_per_atom": -6.481855418191489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.14440931,
"band_gap": 5.2174000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.552000Z",
"spacegroup": 2
}
]
}