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"results": [
{
"id": "mp-1197676",
"created_at": "2022-09-04T14:40:18.933210Z",
"structure_string": "Na4 H24 C16 S4 N12 O20\n1.0\n5.008314 7.298083 0.000000\n-5.008314 7.298083 0.000000\n0.000000 6.512774 13.360168\nNa H C S N O\n4 24 16 4 12 20\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.559313 0.440687 0.750000 Na\n0.440687 0.559313 0.250000 Na\n0.837155 0.625851 0.941440 H\n0.374149 0.162845 0.558560 H\n0.162845 0.374149 0.058560 H\n0.625851 0.837155 0.441440 H\n0.172534 0.812665 0.839355 H\n0.187335 0.827466 0.660645 H\n0.827466 0.187335 0.160645 H\n0.812665 0.172534 0.339355 H\n0.095002 0.961362 0.909431 H\n0.038638 0.904998 0.590569 H\n0.904998 0.038638 0.090569 H\n0.961362 0.095002 0.409431 H\n0.022050 0.362063 0.719719 H\n0.637937 0.977950 0.780281 H\n0.977950 0.637937 0.280281 H\n0.362063 0.022050 0.219719 H\n0.623352 0.198024 0.933248 H\n0.801976 0.376648 0.566752 H\n0.376648 0.801976 0.066752 H\n0.198024 0.623352 0.433248 H\n0.433277 0.227766 0.944018 H\n0.772234 0.566723 0.555982 H\n0.566723 0.772234 0.055982 H\n0.227766 0.433277 0.444018 H\n0.941698 0.814911 0.936983 C\n0.185089 0.058302 0.563017 C\n0.058302 0.185089 0.063017 C\n0.814911 0.941698 0.436983 C\n0.038536 0.518297 0.804416 C\n0.481703 0.961464 0.695584 C\n0.961464 0.481703 0.195584 C\n0.518297 0.038536 0.304416 C\n0.887965 0.446299 0.847056 C\n0.553701 0.112035 0.652944 C\n0.112035 0.553701 0.152944 C\n0.446299 0.887965 0.347056 C\n0.177431 0.469708 0.716963 C\n0.530292 0.822569 0.783037 C\n0.822569 0.530292 0.283037 C\n0.469708 0.177431 0.216963 C\n0.781838 0.889024 0.028237 S\n0.110976 0.218162 0.471763 S\n0.218162 0.110976 0.971763 S\n0.889024 0.781838 0.528237 S\n0.934655 0.685336 0.909384 N\n0.314664 0.065345 0.590616 N\n0.065345 0.314664 0.090616 N\n0.685336 0.934655 0.409384 N\n0.054398 0.633089 0.833764 N\n0.366911 0.945602 0.666236 N\n0.945602 0.366911 0.166236 N\n0.633089 0.054398 0.333764 N\n0.076572 0.873226 0.888221 N\n0.126774 0.923428 0.611779 N\n0.923428 0.126774 0.111779 N\n0.873226 0.076572 0.388221 N\n0.785887 0.470849 0.928841 O\n0.529151 0.214113 0.571159 O\n0.214113 0.529151 0.071159 O\n0.470849 0.785887 0.428841 O\n0.872409 0.366833 0.795031 O\n0.633167 0.127591 0.704969 O\n0.127591 0.633167 0.204969 O\n0.366833 0.872409 0.295031 O\n0.145894 0.379168 0.675487 O\n0.620832 0.854106 0.824513 O\n0.854106 0.620832 0.324513 O\n0.379168 0.145894 0.175487 O\n0.309992 0.513095 0.685243 O\n0.486905 0.690008 0.814757 O\n0.690008 0.486905 0.314757 O\n0.513095 0.309992 0.185243 O\n0.523025 0.286097 0.919006 O\n0.713903 0.476975 0.580994 O\n0.476975 0.713903 0.080994 O\n0.286097 0.523025 0.419006 O\n",
"nsites": 80,
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"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.5721133313934879,
"density_atomic": 0.08191203665583899,
"volume": 976.6574396889607,
"volume_molar": 7.351960720135165,
"formula_full": "Na4 H24 C16 S4 N12 O20",
"formula_reduced": "NaH6C4SN3O5",
"formula_anonymous": "ABC3D4E5F6",
"energy": -522.90310089,
"energy_per_atom": -6.536288761125,
"energy_above_hull": null,
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"energy_uncorrected": -502.81910089,
"band_gap": 2.3638,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.119000Z",
"spacegroup": 15
},
{
"id": "mp-23151",
"created_at": "2022-09-04T14:40:18.062485Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.365740 4.365740 4.479673\n4.365740 -4.365740 4.479673\n4.365740 4.365740 -4.479673\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.662643 0.016098 0.041096 Na\n0.975002 0.621547 0.958904 Na\n0.983902 0.024998 0.646545 Na\n0.378453 0.337357 0.353455 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.517400 0.250959 0.759333 Si\n0.749041 0.508374 0.266441 Si\n0.491626 0.758067 0.240667 Si\n0.241933 0.482600 0.733559 Si\n0.000000 0.000000 0.000000 Cl\n0.698005 0.311982 0.309048 O\n0.708499 0.423986 0.016635 O\n0.308136 0.291501 0.715487 O\n0.688018 0.997066 0.386023 O\n0.002934 0.388957 0.690952 O\n0.407351 0.691864 0.983365 O\n0.611043 0.301995 0.613977 O\n0.286223 0.562266 0.572640 O\n0.437734 0.010374 0.723957 O\n0.286417 0.713777 0.276043 O\n0.989626 0.713583 0.427360 O\n0.576014 0.592649 0.284513 O\n",
"nsites": 23,
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"elements": [
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"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.274218161525524,
"density_atomic": 0.06734506798434703,
"volume": 341.5246385280341,
"volume_molar": 8.94221498358235,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy": -164.85325575000002,
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"updated_at": "2021-11-28T01:34:52.494000Z",
"spacegroup": 82
},
{
"id": "mp-1173102",
"created_at": "2022-09-04T14:40:18.775649Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.949683 0.000000 0.000000\n0.000000 12.503050 0.000000\n0.000000 6.079740 13.561956\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.115480 0.504949 0.628314 Ti\n0.115480 0.495051 0.871686 Ti\n0.884520 0.504949 0.128314 Ti\n0.884520 0.495051 0.371686 Ti\n0.175797 0.950730 0.086697 H\n0.175797 0.049270 0.413303 H\n0.824203 0.950730 0.586697 H\n0.824203 0.049270 0.913303 H\n0.060735 0.000000 0.750000 C\n0.939265 0.000000 0.250000 C\n0.645385 0.997157 0.619915 Se\n0.645385 0.002843 0.880085 Se\n0.660418 0.832121 0.811667 Se\n0.660418 0.167879 0.688333 Se\n0.339582 0.832121 0.311667 Se\n0.339582 0.167879 0.188333 Se\n0.354615 0.997157 0.119915 Se\n0.354615 0.002843 0.380085 Se\n0.584106 0.315321 0.721415 Cl\n0.584106 0.684679 0.778585 Cl\n0.766969 0.377685 0.115436 Cl\n0.766969 0.622315 0.384564 Cl\n0.608717 0.970570 0.193793 Cl\n0.608717 0.029430 0.306207 Cl\n0.392007 0.128906 0.953340 Cl\n0.392007 0.871094 0.546660 Cl\n0.839833 0.315575 0.471537 Cl\n0.839833 0.684425 0.028463 Cl\n0.762116 0.729312 0.637478 Cl\n0.762116 0.270688 0.862522 Cl\n0.938476 0.540329 0.880040 Cl\n0.938476 0.459671 0.619960 Cl\n0.896586 0.792752 0.547269 Cl\n0.896586 0.207248 0.952731 Cl\n0.103414 0.792752 0.047269 Cl\n0.103414 0.207248 0.452731 Cl\n0.061524 0.540329 0.380040 Cl\n0.061524 0.459671 0.119960 Cl\n0.237884 0.729312 0.137478 Cl\n0.237884 0.270688 0.362522 Cl\n0.160167 0.315575 0.971537 Cl\n0.160167 0.684425 0.528463 Cl\n0.607993 0.128906 0.453340 Cl\n0.607993 0.871094 0.046660 Cl\n0.391283 0.970570 0.693793 Cl\n0.391283 0.029430 0.806207 Cl\n0.233031 0.377685 0.615436 Cl\n0.233031 0.622315 0.884564 Cl\n0.415894 0.315321 0.221415 Cl\n0.415894 0.684679 0.278585 Cl\n0.060719 0.909801 0.742692 O\n0.060719 0.090199 0.757308 O\n0.203957 0.010757 0.108072 O\n0.203957 0.989243 0.391928 O\n0.869364 0.500000 0.250000 O\n0.130636 0.500000 0.750000 O\n0.796043 0.010757 0.608072 O\n0.796043 0.989243 0.891928 O\n0.939281 0.909801 0.242692 O\n0.939281 0.090199 0.257308 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 1.7584159965967536,
"density_atomic": 0.029611238133080097,
"volume": 2026.257724528283,
"volume_molar": 20.337348721911038,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -273.10901969,
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"band_gap": 0.0058,
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"updated_at": "2021-11-28T01:35:01.540000Z",
"spacegroup": 13
},
{
"id": "mp-1213279",
"created_at": "2022-09-04T14:40:16.578499Z",
"structure_string": "H20 Pb4 C8 S4 N24 Cl4\n1.0\n11.932608 0.000000 0.000000\n0.000000 7.596597 0.000000\n0.000000 2.502514 9.344454\nH Pb C S N Cl\n20 4 8 4 24 4\ndirect\n0.578274 0.849285 0.849397 H\n0.421726 0.150715 0.150603 H\n0.078274 0.650715 0.150603 H\n0.921726 0.349285 0.849397 H\n0.694855 0.921978 0.075469 H\n0.305145 0.078022 0.924531 H\n0.194855 0.578022 0.924531 H\n0.805145 0.421978 0.075469 H\n0.398482 0.356220 0.039929 H\n0.601518 0.643780 0.960071 H\n0.898482 0.143780 0.960071 H\n0.101518 0.856220 0.039929 H\n0.900571 0.756080 0.055249 H\n0.099429 0.243920 0.944751 H\n0.400571 0.743920 0.944751 H\n0.599429 0.256080 0.055249 H\n0.627327 0.806233 0.220598 H\n0.372673 0.193767 0.779402 H\n0.127327 0.693767 0.779402 H\n0.872673 0.306233 0.220598 H\n0.655167 0.562708 0.659291 Pb\n0.344833 0.437292 0.340709 Pb\n0.155167 0.937292 0.340709 Pb\n0.844833 0.062708 0.659291 Pb\n0.896053 0.857547 0.234469 C\n0.103947 0.142453 0.765531 C\n0.396053 0.642453 0.765531 C\n0.603947 0.357547 0.234469 C\n0.766723 0.903486 0.384475 C\n0.233277 0.096514 0.615525 C\n0.266723 0.596514 0.615525 C\n0.733277 0.403486 0.384475 C\n0.637974 0.912972 0.461142 S\n0.362026 0.087028 0.538858 S\n0.137974 0.587028 0.538858 S\n0.862026 0.412972 0.461142 S\n0.701905 0.813344 0.165522 N\n0.298095 0.186656 0.834478 N\n0.201905 0.686656 0.834478 N\n0.798095 0.313344 0.165522 N\n0.947845 0.906315 0.340717 N\n0.052155 0.093685 0.659283 N\n0.447845 0.593685 0.659283 N\n0.552155 0.406315 0.340717 N\n0.783023 0.857870 0.255394 N\n0.216977 0.142130 0.744606 N\n0.283023 0.642130 0.744606 N\n0.716977 0.357870 0.255394 N\n0.945665 0.823672 0.117225 N\n0.054335 0.176328 0.882775 N\n0.445665 0.676328 0.882775 N\n0.554335 0.323672 0.117225 N\n0.437859 0.288429 0.132357 N\n0.562141 0.711571 0.867643 N\n0.937859 0.211571 0.867643 N\n0.062141 0.788429 0.132357 N\n0.866440 0.932133 0.435536 N\n0.133560 0.067867 0.564464 N\n0.366440 0.567867 0.564464 N\n0.633560 0.432133 0.435536 N\n0.353706 0.842569 0.138680 Cl\n0.646294 0.157431 0.861320 Cl\n0.853706 0.657431 0.861320 Cl\n0.146294 0.342569 0.138680 Cl\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "C-Cl-H-N-Pb-S",
"density": 3.041095895259829,
"density_atomic": 0.07555645653423355,
"volume": 847.048722712433,
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"formula_full": "H20 Pb4 C8 S4 N24 Cl4",
"formula_reduced": "H5PbC2SN6Cl",
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"energy": -398.11809504,
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"updated_at": "2021-11-28T01:34:55.001000Z",
"spacegroup": 14
},
{
"id": "mp-1233991",
"created_at": "2022-09-04T14:40:20.455072Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.462524 -0.130398 -0.077612\n4.151129 7.529079 -0.068589\n4.162704 2.450410 7.145068\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.744936 0.140675 0.360242 Mg\n0.152889 0.152413 0.143533 Fe\n0.341760 0.363301 0.348184 Fe\n0.643699 0.637573 0.646414 Fe\n0.015609 0.002937 0.996002 Ni\n0.489198 0.511819 0.502340 Ni\n0.858277 0.852344 0.862833 Sb\n0.043460 0.740311 0.460843 P\n0.458016 0.039243 0.750841 P\n0.745696 0.454674 0.045683 P\n0.254608 0.548024 0.942865 P\n0.561121 0.946758 0.256723 P\n0.931357 0.249118 0.546763 P\n0.104165 0.296526 0.490372 O\n0.321773 0.517945 0.091207 O\n0.017242 0.916252 0.283146 O\n0.562775 0.090340 0.313389 O\n0.997350 0.813754 0.619593 O\n0.246696 0.607097 0.433321 O\n0.260759 0.060400 0.896798 O\n0.478041 0.223138 0.584027 O\n0.172889 0.407725 0.977887 O\n0.601771 0.429701 0.247439 O\n0.093195 0.754214 0.928600 O\n0.395760 0.007619 0.196604 O\n0.603706 0.995350 0.843298 O\n0.896856 0.254947 0.068269 O\n0.401845 0.577216 0.743510 O\n0.814778 0.609946 0.015658 O\n0.578531 0.749382 0.404609 O\n0.760861 0.927330 0.088715 O\n0.737515 0.403558 0.579066 O\n0.935023 0.178634 0.410821 O\n0.522286 0.882665 0.677715 O\n0.928464 0.087688 0.747831 O\n0.677821 0.505006 0.890627 O\n0.899272 0.650318 0.518297 O\n",
"nsites": 37,
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"elements": [
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],
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"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
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"energy": -278.84030649,
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},
{
"id": "mp-1233148",
"created_at": "2022-09-04T14:40:20.183138Z",
"structure_string": "K1 Ca1 Ni2 H3 Se2 O10\n1.0\n4.255075 2.893786 -2.073413\n4.584741 -3.873133 -2.843488\n0.375489 -0.972357 -9.400941\nK Ca Ni H Se O\n1 1 2 3 2 10\ndirect\n0.656576 0.372725 0.453698 K\n0.955460 0.519962 0.683283 Ca\n0.008062 0.470247 0.988473 Ni\n0.489602 0.089128 0.999417 Ni\n0.563013 0.778443 0.883741 H\n0.319016 0.296770 0.204003 H\n0.497947 0.498811 0.000151 H\n0.942590 0.925426 0.234209 Se\n0.109274 0.999069 0.768190 Se\n0.817480 0.763638 0.434259 O\n0.205758 0.210623 0.570128 O\n0.277328 0.831500 0.204917 O\n0.835367 0.215823 0.207571 O\n0.769389 0.172564 0.785454 O\n0.085709 0.764551 0.743239 O\n0.647233 0.606511 0.914952 O\n0.336703 0.356146 0.083856 O\n0.817919 0.866983 0.123584 O\n0.191908 0.251700 0.881208 O\n",
"nsites": 19,
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"elements": [
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"density": 3.17060957279354,
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"volume": 271.03005744864,
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"formula_full": "K1 Ca1 Ni2 H3 Se2 O10",
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},
{
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