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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=11529",
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"results": [
{
"id": "mp-1077688",
"created_at": "2022-09-04T14:40:25.463455Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n-0.013575 0.007979 10.904118\n11.162224 0.002347 -0.013689\n-5.570524 15.398541 -5.434344\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.309781 0.561618 0.609732 Sr\n0.057249 0.297264 0.609917 Sr\n0.561453 0.300129 0.611166 Sr\n0.446669 0.202001 0.888029 Sr\n0.305832 0.066528 0.112438 Ca\n0.304320 0.059659 0.603470 Ca\n0.310704 0.565695 0.111053 Ca\n0.807378 0.069106 0.112970 Ca\n0.805438 0.061935 0.604916 Ca\n0.804411 0.562867 0.112088 Ca\n0.805175 0.565006 0.606141 Ca\n0.199617 0.435409 0.392337 Ca\n0.199968 0.436566 0.893089 Ca\n0.196555 0.934287 0.391516 Ca\n0.193260 0.936167 0.889254 Ca\n0.699873 0.435401 0.392831 Ca\n0.694897 0.432663 0.891565 Ca\n0.700281 0.935203 0.390973 Ca\n0.696568 0.938067 0.889433 Ca\n0.057958 0.295738 0.111580 Ca\n0.060523 0.794681 0.111324 Ca\n0.055332 0.795993 0.606692 Ca\n0.556824 0.298161 0.111402 Ca\n0.552176 0.793684 0.112578 Ca\n0.556613 0.794845 0.606872 Ca\n0.448634 0.206070 0.392189 Ca\n0.449234 0.705476 0.392076 Ca\n0.441247 0.702582 0.891368 Ca\n0.947385 0.204305 0.390778 Ca\n0.948578 0.205209 0.888924 Ca\n0.949131 0.705095 0.391681 Ca\n0.948354 0.705599 0.889662 Ca\n0.006461 0.001331 0.000699 Ti\n0.005867 0.500189 0.000033 Ti\n0.505679 0.000965 0.002293 Ti\n0.755622 0.751069 0.002171 Ti\n0.005195 0.996102 0.497420 Mn\n0.003815 0.499922 0.497639 Mn\n0.505930 0.998139 0.498132 Mn\n0.507020 0.501789 0.001575 Mn\n0.506625 0.501221 0.498268 Mn\n0.255595 0.251080 0.001632 Mn\n0.254377 0.248253 0.496310 Mn\n0.254860 0.751339 0.000621 Mn\n0.256523 0.749523 0.498284 Mn\n0.757198 0.249681 0.001109 Mn\n0.755338 0.248642 0.497587 Mn\n0.756786 0.749742 0.499037 Mn\n0.109294 0.093711 0.249748 Mn\n0.102885 0.093143 0.747139 Mn\n0.111864 0.595092 0.250577 Mn\n0.106546 0.599131 0.749098 Mn\n0.610107 0.095015 0.250696 Mn\n0.609120 0.092616 0.745604 Mn\n0.612742 0.595678 0.251981 Mn\n0.615875 0.601928 0.753693 Mn\n0.359075 0.404592 0.252302 Mn\n0.363555 0.404264 0.751942 Mn\n0.359634 0.904771 0.252969 Mn\n0.361602 0.904324 0.748473 Mn\n0.858904 0.403396 0.252151 Mn\n0.862335 0.404745 0.751049 Mn\n0.857602 0.904222 0.249843 Mn\n0.860806 0.904184 0.748683 Mn\n0.123359 0.117183 0.486038 O\n0.122480 0.119652 0.985006 O\n0.121285 0.620403 0.485315 O\n0.122649 0.620492 0.985995 O\n0.621821 0.117007 0.483871 O\n0.628013 0.116816 0.989316 O\n0.622820 0.619673 0.484571 O\n0.624590 0.621567 0.986344 O\n0.140334 0.380322 0.017213 O\n0.130350 0.377244 0.504820 O\n0.138581 0.883070 0.015354 O\n0.136753 0.879934 0.513009 O\n0.640918 0.376029 0.014091 O\n0.636085 0.380737 0.507959 O\n0.639277 0.880828 0.017511 O\n0.636449 0.878370 0.511677 O\n0.372923 0.114233 0.486631 O\n0.370962 0.116389 0.989736 O\n0.373704 0.616536 0.483625 O\n0.370212 0.623626 0.989238 O\n0.872351 0.113933 0.484550 O\n0.874816 0.116930 0.986820 O\n0.872568 0.617280 0.484697 O\n0.873884 0.614687 0.984196 O\n0.385550 0.383912 0.014344 O\n0.384623 0.380010 0.506547 O\n0.387984 0.883441 0.014245 O\n0.387697 0.882368 0.512095 O\n0.886966 0.383115 0.012842 O\n0.882629 0.384942 0.510213 O\n0.890033 0.886576 0.017243 O\n0.887720 0.882198 0.513827 O\n0.081429 0.096040 0.128039 O\n0.076170 0.083447 0.630938 O\n0.078446 0.594037 0.127401 O\n0.073485 0.589040 0.631358 O\n0.578424 0.095034 0.128013 O\n0.580625 0.083776 0.629612 O\n0.579764 0.593514 0.129540 O\n0.578399 0.591932 0.629210 O\n0.446294 0.408996 0.366893 O\n0.448792 0.413993 0.870773 O\n0.445865 0.907337 0.367900 O\n0.453612 0.907246 0.873166 O\n0.944033 0.409140 0.367084 O\n0.957749 0.405081 0.873942 O\n0.949756 0.903126 0.370460 O\n0.952304 0.905385 0.872531 O\n0.334361 0.290164 0.140283 O\n0.321967 0.293535 0.631754 O\n0.331127 0.792295 0.139599 O\n0.327986 0.789060 0.626697 O\n0.836031 0.291847 0.139277 O\n0.821473 0.284240 0.627075 O\n0.833762 0.779547 0.127442 O\n0.828759 0.783545 0.627154 O\n0.199174 0.212132 0.369381 O\n0.187387 0.208467 0.859973 O\n0.200351 0.715925 0.371093 O\n0.192747 0.713854 0.861880 O\n0.700037 0.214902 0.370786 O\n0.693053 0.205074 0.859991 O\n0.699637 0.716232 0.371877 O\n0.707830 0.724343 0.874953 O\n0.419201 0.071311 0.250523 O\n0.425049 0.075744 0.741779 O\n0.421619 0.570175 0.250055 O\n0.431540 0.573235 0.757303 O\n0.919897 0.078916 0.249883 O\n0.921156 0.082380 0.748180 O\n0.921172 0.568672 0.250047 O\n0.926639 0.581245 0.749435 O\n0.176281 0.418971 0.250684 O\n0.180928 0.438529 0.757768 O\n0.175335 0.918308 0.250522 O\n0.171734 0.930190 0.750753 O\n0.675336 0.419176 0.250505 O\n0.679511 0.432054 0.759450 O\n0.667915 0.919095 0.249469 O\n0.671217 0.927397 0.749832 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.969988603658636,
"density_atomic": 0.0768063207125673,
"volume": 1874.8456984275026,
"volume_molar": 7.84068381889648,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1134.9204714,
"energy_per_atom": -7.8813921625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.2564714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.6730124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 1
},
{
"id": "mp-1222637",
"created_at": "2022-09-04T14:40:23.337631Z",
"structure_string": "Mg20 Ti2 Sn2 B8 O40\n1.0\n6.151147 0.000000 0.000000\n3.062421 9.406512 0.000000\n3.019644 0.047216 12.473465\nMg Ti Sn B O\n20 2 2 8 40\ndirect\n0.897452 0.999968 0.717327 Mg\n0.102548 0.000032 0.282673 Mg\n0.753882 0.994780 0.499342 Mg\n0.246118 0.005220 0.500658 Mg\n0.760109 0.001202 0.999070 Mg\n0.239891 0.998798 0.000930 Mg\n0.752024 0.499841 0.499825 Mg\n0.247976 0.500159 0.500175 Mg\n0.599013 0.495038 0.780992 Mg\n0.400987 0.504962 0.219008 Mg\n0.757093 0.487959 0.997682 Mg\n0.242907 0.512041 0.002318 Mg\n0.393044 0.000485 0.717790 Mg\n0.606956 0.999515 0.282210 Mg\n0.891598 0.504802 0.219396 Mg\n0.108402 0.495198 0.780604 Mg\n0.172403 0.763868 0.880124 Mg\n0.827597 0.236132 0.119876 Mg\n0.939034 0.738617 0.381843 Mg\n0.060966 0.261383 0.618157 Mg\n0.436146 0.739182 0.386943 Ti\n0.563854 0.260818 0.613057 Ti\n0.673012 0.760062 0.883964 Sn\n0.326988 0.239938 0.116036 Sn\n0.455850 0.230647 0.859213 B\n0.544150 0.769353 0.140787 B\n0.819131 0.722985 0.636659 B\n0.180869 0.277015 0.363341 B\n0.960726 0.221228 0.858294 B\n0.039274 0.778772 0.141706 B\n0.313970 0.727828 0.640407 B\n0.686030 0.272172 0.359593 B\n0.485957 0.612107 0.921847 O\n0.514043 0.387893 0.078153 O\n0.949834 0.854520 0.237726 O\n0.050166 0.145480 0.762274 O\n0.242712 0.875441 0.642362 O\n0.757288 0.124559 0.357638 O\n0.950999 0.149380 0.956330 O\n0.049001 0.850620 0.043670 O\n0.864086 0.898409 0.856331 O\n0.135914 0.101591 0.143669 O\n0.401537 0.654127 0.541444 O\n0.598463 0.345873 0.458556 O\n0.580382 0.883112 0.423619 O\n0.419618 0.116888 0.576381 O\n0.455141 0.842551 0.238833 O\n0.544859 0.157449 0.761167 O\n0.300641 0.648846 0.734110 O\n0.699359 0.351154 0.265890 O\n0.746902 0.869763 0.642107 O\n0.253098 0.130237 0.357893 O\n0.375289 0.376867 0.860304 O\n0.624711 0.623133 0.139696 O\n0.746607 0.611035 0.357673 O\n0.253393 0.388965 0.642327 O\n0.715710 0.389597 0.642300 O\n0.284290 0.610403 0.357700 O\n0.891409 0.117421 0.576613 O\n0.108591 0.882579 0.423387 O\n0.906095 0.646745 0.541772 O\n0.093905 0.353255 0.458228 O\n0.453707 0.149216 0.953702 O\n0.546293 0.850784 0.046298 O\n0.371943 0.898237 0.856753 O\n0.628057 0.101763 0.143247 O\n0.882177 0.369520 0.853909 O\n0.117823 0.630480 0.146091 O\n0.971822 0.612694 0.921649 O\n0.028178 0.387306 0.078351 O\n0.802760 0.644319 0.733546 O\n0.197240 0.355681 0.266454 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mg",
"Ti",
"Sn",
"B",
"O"
],
"chemical_system": "B-Mg-O-Sn-Ti",
"density": 3.5563748412354195,
"density_atomic": 0.09976097014839314,
"volume": 721.725138527632,
"volume_molar": 6.036569964227637,
"formula_full": "Mg20 Ti2 Sn2 B8 O40",
"formula_reduced": "Mg10TiSn(BO5)4",
"formula_anonymous": "ABC4D10E20",
"energy": -524.90067895,
"energy_per_atom": -7.290287207638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.42067895,
"band_gap": 3.2487,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.503000Z",
"spacegroup": 2
},
{
"id": "mp-755418",
"created_at": "2022-09-04T14:40:26.214216Z",
"structure_string": "Li4 Mn3 Nb3 Sb2 O16\n1.0\n3.079953 5.549137 0.000000\n-3.079953 5.549137 0.000000\n0.000000 0.065942 10.541808\nLi Mn Nb Sb O\n4 3 3 2 16\ndirect\n0.668126 0.668126 0.098768 Li\n0.996754 0.996754 0.997562 Li\n0.000425 0.000425 0.512648 Li\n0.344765 0.344765 0.608700 Li\n0.335765 0.827619 0.783304 Mn\n0.827619 0.335765 0.783304 Mn\n0.163720 0.163720 0.292731 Mn\n0.823849 0.823849 0.768961 Nb\n0.161568 0.658969 0.281753 Nb\n0.658969 0.161568 0.281753 Nb\n0.642498 0.642498 0.502364 Sb\n0.322655 0.322655 0.976464 Sb\n0.306300 0.821925 0.405301 O\n0.524103 0.524103 0.654297 O\n0.673493 0.673493 0.884609 O\n0.995797 0.995797 0.694886 O\n0.994255 0.994255 0.183092 O\n0.821925 0.306300 0.405301 O\n0.532563 0.992408 0.669814 O\n0.992408 0.532563 0.669814 O\n0.155778 0.155778 0.892038 O\n0.861652 0.861652 0.392426 O\n0.012134 0.517925 0.190671 O\n0.517925 0.012134 0.190671 O\n0.348959 0.348959 0.393306 O\n0.151834 0.670081 0.896866 O\n0.489655 0.489655 0.183162 O\n0.670081 0.151834 0.896866 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Nb",
"Sb",
"O"
],
"chemical_system": "Li-Mn-Nb-O-Sb",
"density": 4.473708313239458,
"density_atomic": 0.07770400386904386,
"volume": 360.3417920032663,
"volume_molar": 7.750103546979685,
"formula_full": "Li4 Mn3 Nb3 Sb2 O16",
"formula_reduced": "Li4Mn3Nb3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -220.03458002,
"energy_per_atom": -7.858377857857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -204.03858002,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.000061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.368000Z",
"spacegroup": 8
},
{
"id": "mp-1517811",
"created_at": "2022-09-04T14:40:28.864241Z",
"structure_string": "K1 La1 Ce1 Ni1 O6\n1.0\n0.000000 -4.053644 -4.053644\n4.053644 0.000000 -4.053644\n4.053644 -4.053644 0.000000\nK La Ce Ni O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731398 0.268602 0.268602 O\n0.268602 0.731398 0.731398 O\n0.731398 0.268602 0.731398 O\n0.268602 0.731398 0.268602 O\n0.731398 0.731398 0.268602 O\n0.268602 0.268602 0.731398 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Ce",
"Ni",
"O"
],
"chemical_system": "Ce-K-La-Ni-O",
"density": 5.893435627525884,
"density_atomic": 0.07506425667573684,
"volume": 133.21919703006023,
"volume_molar": 8.022647564491965,
"formula_full": "K1 La1 Ce1 Ni1 O6",
"formula_reduced": "KLaCeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.35572635,
"energy_per_atom": -7.235572635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -65.69272635,
"band_gap": 1.3357,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.330000Z",
"spacegroup": 216
},
{
"id": "mp-677001",
"created_at": "2022-09-04T14:40:29.415278Z",
"structure_string": "Sr2 Al14 Tl10 Si10 O48\n1.0\n12.483420 0.000000 0.000000\n-0.067600 12.560090 0.000000\n-0.037401 -0.238867 12.562458\nSr Al Tl Si O\n2 14 10 10 48\ndirect\n0.825404 0.690223 0.350756 Sr\n0.281537 0.517238 0.457048 Sr\n0.184234 0.370866 0.006036 Al\n0.368223 0.168284 0.000009 Al\n0.808140 0.368294 0.010754 Al\n0.007832 0.818697 0.376028 Al\n0.809912 0.992959 0.374546 Al\n0.003689 0.177367 0.363854 Al\n0.183874 0.996504 0.616938 Al\n0.990280 0.800057 0.616735 Al\n0.814608 0.005272 0.633382 Al\n0.000822 0.179469 0.632911 Al\n0.364882 0.977217 0.821140 Al\n0.625850 0.984712 0.831032 Al\n0.998262 0.633267 0.832874 Al\n0.992598 0.373580 0.820615 Al\n0.252371 0.753426 0.260865 Tl\n0.014085 0.408913 0.544626 Tl\n0.684330 0.823773 0.596119 Tl\n0.273147 0.775546 0.624536 Tl\n0.888699 0.998504 0.147215 Tl\n0.134134 0.152570 0.122035 Tl\n0.123167 0.870468 0.862745 Tl\n0.860512 0.868205 0.855316 Tl\n0.141096 0.150069 0.856219 Tl\n0.872592 0.141122 0.878683 Tl\n0.374762 0.801585 0.011373 Si\n0.187685 0.623629 0.003698 Si\n0.622504 0.802672 0.012407 Si\n0.812097 0.626089 0.018572 Si\n0.630485 0.170521 0.007489 Si\n0.620568 0.993203 0.185990 Si\n0.996239 0.374116 0.192697 Si\n0.375142 0.990779 0.186670 Si\n0.003487 0.621493 0.184022 Si\n0.193274 0.006323 0.369409 Si\n0.290698 0.703177 0.032679 O\n0.707352 0.705387 0.032268 O\n0.504156 0.192127 0.997122 O\n0.773202 0.504879 0.009360 O\n0.702819 0.276333 0.020500 O\n0.628154 0.879386 0.118616 O\n0.105548 0.356619 0.123196 O\n0.361665 0.873145 0.123521 O\n0.106147 0.642412 0.107800 O\n0.889504 0.353999 0.124212 O\n0.653764 0.093799 0.112956 O\n0.882251 0.646180 0.134974 O\n0.338338 0.086185 0.111989 O\n0.497238 0.003273 0.230120 O\n0.001523 0.503152 0.236394 O\n0.002921 0.299272 0.296576 O\n0.703856 0.985193 0.283093 O\n0.296164 0.978199 0.289773 O\n0.014459 0.707232 0.282379 O\n0.121311 0.895122 0.353850 O\n0.879541 0.869306 0.342011 O\n0.129133 0.111533 0.329494 O\n0.899831 0.089195 0.326242 O\n0.236568 0.018779 0.489998 O\n0.972140 0.740806 0.487270 O\n0.002467 0.212962 0.498626 O\n0.762898 0.995558 0.503925 O\n0.110637 0.875024 0.605365 O\n0.879658 0.879897 0.646468 O\n0.117938 0.107636 0.669593 O\n0.886461 0.114398 0.680734 O\n0.005375 0.305327 0.696376 O\n0.708375 0.969945 0.719468 O\n0.281504 0.946694 0.708536 O\n0.006070 0.725334 0.731322 O\n0.991543 0.505061 0.788493 O\n0.496155 0.981164 0.791745 O\n0.655280 0.866929 0.906735 O\n0.109544 0.333603 0.891297 O\n0.337113 0.866578 0.908019 O\n0.122580 0.666800 0.901652 O\n0.890578 0.667547 0.923890 O\n0.879662 0.330003 0.893765 O\n0.319268 0.095688 0.885265 O\n0.673015 0.098523 0.903983 O\n0.497642 0.756906 0.004762 O\n0.227049 0.503445 0.998308 O\n0.278982 0.271575 0.021233 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Tl",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr-Tl",
"density": 3.0734206841443297,
"density_atomic": 0.04264600264024252,
"volume": 1969.7039534658318,
"volume_molar": 14.12123150392825,
"formula_full": "Sr2 Al14 Tl10 Si10 O48",
"formula_reduced": "SrAl7Tl5Si5O24",
"formula_anonymous": "AB5C5D7E24",
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H\n0.462942 0.922399 0.402192 H\n0.537058 0.077601 0.902192 H\n0.063006 0.497340 0.279153 H\n0.936994 0.502660 0.779153 H\n0.997340 0.436994 0.529153 H\n0.002660 0.563006 0.029153 H\n0.502660 0.936994 0.220847 H\n0.497340 0.063006 0.720847 H\n0.436994 0.997340 0.470847 H\n0.563006 0.002660 0.970847 H\n0.077233 0.552641 0.356072 H\n0.922767 0.447359 0.856072 H\n0.052641 0.422767 0.606072 H\n0.947359 0.577233 0.106072 H\n0.447359 0.922767 0.143928 H\n0.552641 0.077233 0.643928 H\n0.422767 0.052641 0.393928 H\n0.577233 0.947359 0.893928 H\n0.297088 0.590525 0.288209 H\n0.702912 0.409475 0.788209 H\n0.090525 0.202912 0.538209 H\n0.909475 0.797088 0.038209 H\n0.409475 0.702912 0.211791 H\n0.590525 0.297088 0.711791 H\n0.202912 0.090525 0.461791 H\n0.797088 0.909475 0.961791 H\n0.374599 0.536175 0.348181 H\n0.625401 0.463825 0.848181 H\n0.036175 0.125401 0.598181 H\n0.963825 0.874599 0.098181 H\n0.463825 0.625401 0.151819 H\n0.536175 0.374599 0.651819 H\n0.125401 0.036175 0.401819 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C\n0.228690 0.380695 0.409606 C\n0.771310 0.619305 0.909606 C\n0.880695 0.271310 0.659606 C\n0.119305 0.728690 0.159606 C\n0.619305 0.771310 0.090394 C\n0.380695 0.228690 0.590394 C\n0.271310 0.880695 0.340394 C\n0.728690 0.119305 0.840394 C\n0.086244 0.482456 0.327951 C\n0.913756 0.517544 0.827951 C\n0.982456 0.413756 0.577951 C\n0.017544 0.586244 0.077951 C\n0.517544 0.913756 0.172049 C\n0.482456 0.086244 0.672049 C\n0.413756 0.982456 0.422049 C\n0.586244 0.017544 0.922049 C\n0.295714 0.555221 0.335104 C\n0.704286 0.444779 0.835104 C\n0.055221 0.204286 0.585104 C\n0.944779 0.795714 0.085104 C\n0.444779 0.704286 0.164896 C\n0.555221 0.295714 0.664896 C\n0.204286 0.055221 0.414896 C\n0.795714 0.944779 0.914896 C\n0.343736 0.188738 0.286301 Cl\n0.656264 0.811262 0.786301 Cl\n0.688738 0.156264 0.536301 Cl\n0.311262 0.843736 0.036301 Cl\n0.811262 0.656264 0.213699 Cl\n0.188738 0.343736 0.713699 Cl\n0.156264 0.688738 0.463699 Cl\n0.843736 0.311262 0.963699 Cl\n0.245785 0.459503 0.161431 Cl\n0.754215 0.540497 0.661431 Cl\n0.959503 0.254215 0.411431 Cl\n0.040497 0.745785 0.911431 Cl\n0.540497 0.754215 0.338569 Cl\n0.459503 0.245785 0.838569 Cl\n0.254215 0.959503 0.588569 Cl\n0.745785 0.040497 0.088569 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Mo",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-P",
"density": 1.1720085757500573,
"density_atomic": 0.0641635124437112,
"volume": 3615.7621545972397,
"volume_molar": 9.385615797269594,
"formula_full": "Mo8 P16 H144 C48 Cl16",
"formula_reduced": "MoP2H18(C3Cl)2",
"formula_anonymous": "AB2C2D6E18",
"energy": -1191.2850730500002,
"energy_per_atom": -5.134849452801725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1181.46107305,
"band_gap": 1.2965,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0000039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.185000Z",
"spacegroup": 96
}
]
}