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{
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"results": [
{
"id": "mp-1204132",
"created_at": "2022-09-04T14:46:30.766423Z",
"structure_string": "Zn12 H56 C40 O52\n1.0\n11.686984 0.000000 0.000000\n0.000000 10.250592 0.000000\n-11.316275 0.000000 15.316144\nZn H C O\n12 56 40 52\ndirect\n0.875559 0.923978 0.132119 Zn\n0.124441 0.423978 0.367881 Zn\n0.124441 0.076022 0.867881 Zn\n0.875559 0.576022 0.632119 Zn\n0.065510 0.115747 0.306617 Zn\n0.934490 0.615747 0.193383 Zn\n0.934490 0.884253 0.693383 Zn\n0.065510 0.384253 0.806617 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.024558 0.756891 0.370002 H\n0.975442 0.256891 0.129998 H\n0.975442 0.243109 0.629998 H\n0.024558 0.743109 0.870002 H\n0.282755 0.056235 0.260947 H\n0.717245 0.556235 0.239053 H\n0.717245 0.943765 0.739053 H\n0.282755 0.443765 0.760947 H\n0.000133 0.615582 0.053473 H\n0.999867 0.115582 0.446527 H\n0.999867 0.384418 0.946527 H\n0.000133 0.884418 0.553473 H\n0.746483 0.199857 0.227363 H\n0.253517 0.699857 0.272637 H\n0.253517 0.800143 0.772637 H\n0.746483 0.300143 0.727363 H\n0.735338 0.154685 0.926841 H\n0.264662 0.654685 0.573159 H\n0.264662 0.845315 0.073159 H\n0.735338 0.345315 0.426841 H\n0.519317 0.708839 0.024604 H\n0.480683 0.208839 0.475396 H\n0.480683 0.291161 0.975396 H\n0.519317 0.791161 0.524604 H\n0.352529 0.396112 0.270849 H\n0.647471 0.896112 0.229151 H\n0.647471 0.603888 0.729151 H\n0.352529 0.103888 0.770849 H\n0.236237 0.313205 0.168019 H\n0.763763 0.813205 0.331981 H\n0.763763 0.686795 0.831981 H\n0.236237 0.186795 0.668019 H\n0.548931 0.385768 0.261270 H\n0.451069 0.885768 0.238730 H\n0.451069 0.614232 0.738730 H\n0.548931 0.114232 0.761270 H\n0.462318 0.236198 0.207142 H\n0.537682 0.736198 0.292858 H\n0.537682 0.763802 0.792858 H\n0.462318 0.263802 0.707142 H\n0.502756 0.417606 0.118636 H\n0.497244 0.917606 0.381364 H\n0.497244 0.582394 0.881364 H\n0.502756 0.082394 0.618636 H\n0.336084 0.337602 0.064608 H\n0.663916 0.837602 0.435392 H\n0.663916 0.662398 0.935392 H\n0.336084 0.162398 0.564608 H\n0.253020 0.557304 0.046203 H\n0.746980 0.057304 0.453797 H\n0.746980 0.442696 0.953797 H\n0.253020 0.942696 0.546203 H\n0.416125 0.610164 0.145761 H\n0.583875 0.110164 0.354239 H\n0.583875 0.389836 0.854239 H\n0.416125 0.889836 0.645761 H\n0.324338 0.384003 0.204859 C\n0.675662 0.884003 0.295141 C\n0.675662 0.615997 0.795141 C\n0.324338 0.115997 0.704859 C\n0.449922 0.342539 0.205118 C\n0.550078 0.842539 0.294882 C\n0.550078 0.657461 0.794882 C\n0.449922 0.157461 0.705118 C\n0.410789 0.401786 0.119584 C\n0.589211 0.901786 0.380416 C\n0.589211 0.598214 0.880416 C\n0.410789 0.098214 0.619584 C\n0.338428 0.529478 0.113984 C\n0.661572 0.029478 0.386016 C\n0.661572 0.470522 0.886016 C\n0.338428 0.970522 0.613984 C\n0.010508 0.836305 0.326238 C\n0.989492 0.336305 0.173762 C\n0.989492 0.163695 0.673762 C\n0.010508 0.663695 0.826238 C\n0.177232 0.028581 0.201634 C\n0.822768 0.528581 0.298366 C\n0.822768 0.971419 0.798366 C\n0.177232 0.471419 0.701634 C\n0.982557 0.720082 0.058178 C\n0.017443 0.220082 0.441822 C\n0.017443 0.279918 0.941822 C\n0.982557 0.779918 0.558178 C\n0.729641 0.129379 0.178165 C\n0.270359 0.629379 0.321835 C\n0.270359 0.870621 0.821835 C\n0.729641 0.370621 0.678165 C\n0.726352 0.092452 0.970610 C\n0.273648 0.592452 0.529390 C\n0.273648 0.907548 0.029390 C\n0.726352 0.407548 0.470610 C\n0.634714 0.728766 0.066461 C\n0.365286 0.228766 0.433539 C\n0.365286 0.271234 0.933539 C\n0.634714 0.771234 0.566461 C\n0.277635 0.508983 0.160900 O\n0.722365 0.008983 0.339100 O\n0.722365 0.491017 0.839100 O\n0.277635 0.991017 0.660900 O\n0.947547 0.805753 0.245804 O\n0.052453 0.305753 0.254196 O\n0.052453 0.194247 0.754196 O\n0.947547 0.694247 0.745804 O\n0.057253 0.946709 0.360444 O\n0.942747 0.446709 0.139556 O\n0.942747 0.053291 0.639556 O\n0.057253 0.553291 0.860444 O\n0.078514 0.016187 0.211596 O\n0.921486 0.516187 0.288404 O\n0.921486 0.983813 0.788404 O\n0.078514 0.483813 0.711596 O\n0.166477 0.012343 0.132588 O\n0.833523 0.512343 0.367412 O\n0.833523 0.987657 0.867412 O\n0.166477 0.487657 0.632588 O\n0.954242 0.748749 0.112269 O\n0.045758 0.248749 0.387731 O\n0.045758 0.251251 0.887731 O\n0.954242 0.751251 0.612269 O\n0.992441 0.798231 0.011278 O\n0.007559 0.298231 0.488722 O\n0.007559 0.201769 0.988722 O\n0.992441 0.701769 0.511278 O\n0.842958 0.078803 0.193369 O\n0.157042 0.578803 0.306631 O\n0.157042 0.921197 0.806631 O\n0.842958 0.421197 0.693369 O\n0.603392 0.107475 0.114296 O\n0.396608 0.607475 0.385704 O\n0.396608 0.892525 0.885704 O\n0.603392 0.392525 0.614296 O\n0.836827 0.022296 0.024412 O\n0.163173 0.522296 0.475588 O\n0.163173 0.977704 0.975588 O\n0.836827 0.477704 0.524412 O\n0.612998 0.098328 0.963549 O\n0.387002 0.598328 0.536451 O\n0.387002 0.901672 0.036451 O\n0.612998 0.401672 0.463549 O\n0.669553 0.848381 0.067665 O\n0.330447 0.348381 0.432335 O\n0.330447 0.151619 0.932335 O\n0.669553 0.651619 0.567665 O\n0.715957 0.633967 0.107003 O\n0.284043 0.133967 0.392997 O\n0.284043 0.366033 0.892997 O\n0.715957 0.866033 0.607003 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9491418074752749,
"density_atomic": 0.08720053400360872,
"volume": 1834.8511488860668,
"volume_molar": 6.906082432649757,
"formula_full": "Zn12 H56 C40 O52",
"formula_reduced": "Zn3H14C10O13",
"formula_anonymous": "A3B10C13D14",
"energy": -989.2789922400002,
"energy_per_atom": -6.182993701500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.55499224,
"band_gap": 3.8669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0965513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.908000Z",
"spacegroup": 14
},
{
"id": "mp-686087",
"created_at": "2022-09-04T14:40:57.941809Z",
"structure_string": "Li9 Nb48 Cl120\n1.0\n17.156129 0.015961 -6.075478\n-8.554104 14.813155 -6.046733\n-0.009026 0.019514 18.200851\nLi Nb Cl\n9 48 120\ndirect\n0.249699 0.414127 0.163926 Li\n0.585625 0.249848 0.835515 Li\n0.413360 0.163574 0.249497 Li\n0.807664 0.750895 0.558117 Li\n0.943565 0.750624 0.693841 Li\n0.750296 0.192725 0.443061 Li\n0.807323 0.556913 0.249509 Li\n0.943343 0.693085 0.249843 Li\n0.749948 0.056911 0.306789 Li\n0.025515 0.482813 0.891999 Nb\n0.109880 0.976882 0.518942 Nb\n0.020184 0.475543 0.609831 Nb\n0.109859 0.633122 0.590924 Nb\n0.091503 0.457225 0.483943 Nb\n0.392033 0.908948 0.866255 Nb\n0.091521 0.134472 0.607739 Nb\n0.020444 0.044640 0.410350 Nb\n0.390998 0.980651 0.523812 Nb\n0.132298 0.608730 0.089501 Nb\n0.041907 0.411701 0.016306 Nb\n0.366510 0.410218 0.890887 Nb\n0.589454 0.980671 0.956422 Nb\n0.024088 0.042377 0.132901 Nb\n0.041214 0.130321 0.025548 Nb\n0.408878 0.890960 0.367100 Nb\n0.516132 0.908678 0.542087 Nb\n0.366797 0.457684 0.476408 Nb\n0.522142 0.393526 0.981217 Nb\n0.540937 0.517821 0.908562 Nb\n0.129533 0.023890 0.042279 Nb\n0.522606 0.632639 0.542815 Nb\n0.542067 0.525644 0.633606 Nb\n0.516574 0.104441 0.974068 Nb\n0.481002 0.890044 0.022170 Nb\n0.458445 0.476725 0.371087 Nb\n0.474403 0.369923 0.459151 Nb\n0.866924 0.974887 0.958457 Nb\n0.457258 0.482880 0.087346 Nb\n0.473995 0.607617 0.016428 Nb\n0.628543 0.542007 0.525824 Nb\n0.480849 0.087526 0.458511 Nb\n0.587742 0.104655 0.629687 Nb\n0.957830 0.868090 0.977466 Nb\n0.974636 0.958451 0.871816 Nb\n0.410615 0.015476 0.040229 Nb\n0.628079 0.587506 0.102778 Nb\n0.958520 0.590662 0.980808 Nb\n0.869804 0.395041 0.910692 Nb\n0.602948 0.015225 0.474510 Nb\n0.985300 0.958674 0.588170 Nb\n0.913960 0.871662 0.395722 Nb\n0.603742 0.086264 0.127413 Nb\n0.914089 0.542711 0.518423 Nb\n0.897591 0.370462 0.413925 Nb\n0.985287 0.526521 0.397351 Nb\n0.897520 0.026960 0.483724 Nb\n0.975935 0.517343 0.103879 Nb\n0.125009 0.984296 0.895869 Cl\n0.023681 0.709360 0.627639 Cl\n0.106126 0.921399 0.626298 Cl\n0.023512 0.814765 0.396172 Cl\n0.051419 0.448667 0.749883 Cl\n0.078307 0.374319 0.894875 Cl\n0.183675 0.605817 0.979373 Cl\n0.269630 0.910681 0.895858 Cl\n0.141925 0.627162 0.730458 Cl\n0.014776 0.103370 0.873931 Cl\n0.106010 0.684651 0.479666 Cl\n0.250223 0.948764 0.551046 Cl\n0.249740 0.800895 0.698438 Cl\n0.127443 0.420876 0.606196 Cl\n0.088380 0.485273 0.359458 Cl\n0.103504 0.873034 0.014910 Cl\n0.088529 0.103249 0.729285 Cl\n0.357328 0.768232 0.872239 Cl\n0.014907 0.411669 0.141112 Cl\n0.103720 0.731456 0.088935 Cl\n0.230623 0.603612 0.588538 Cl\n0.125635 0.641303 0.229983 Cl\n0.295707 0.373495 0.978618 Cl\n0.316210 0.521071 0.894352 Cl\n0.199021 0.301859 0.750325 Cl\n0.268803 0.857825 0.372690 Cl\n0.127399 0.206402 0.521342 Cl\n0.394247 0.873561 0.578113 Cl\n0.199637 0.397516 0.448903 Cl\n0.051337 0.102691 0.301652 Cl\n0.479025 0.873409 0.795416 Cl\n0.373524 0.979156 0.295896 Cl\n0.077978 0.204075 0.183530 Cl\n0.589106 0.857777 0.985456 Cl\n0.230969 0.127242 0.642288 Cl\n0.103490 0.302112 0.051033 Cl\n0.300857 0.749896 0.198626 Cl\n0.206293 0.521583 0.127236 Cl\n0.372778 0.269354 0.857827 Cl\n0.514903 0.642301 0.911002 Cl\n0.371965 0.603627 0.514550 Cl\n0.142324 0.014647 0.411398 Cl\n0.396042 0.410796 0.768816 Cl\n0.410830 0.768858 0.396142 Cl\n0.396009 0.485072 0.627156 Cl\n0.293834 0.421182 0.315243 Cl\n0.374197 0.894240 0.077956 Cl\n0.316354 0.295935 0.421782 Cl\n0.698304 0.948660 0.897474 Cl\n0.551023 0.800617 0.602482 Cl\n0.183027 0.077658 0.204365 Cl\n0.577996 0.683881 0.704423 Cl\n0.394631 0.020530 0.816488 Cl\n0.520340 0.894641 0.316614 Cl\n0.203732 0.182844 0.077794 Cl\n0.485143 0.627138 0.396620 Cl\n0.602174 0.551238 0.801261 Cl\n0.552288 0.251138 0.948937 Cl\n0.578834 0.393821 0.872591 Cl\n0.357738 0.088537 0.485061 Cl\n0.641210 0.911107 0.514785 Cl\n0.421996 0.605385 0.125677 Cl\n0.448669 0.750198 0.051019 Cl\n0.396743 0.447827 0.199019 Cl\n0.514791 0.373595 0.603883 Cl\n0.795751 0.816035 0.922134 Cl\n0.478425 0.105660 0.684650 Cl\n0.603421 0.976678 0.183946 Cl\n0.420923 0.315384 0.294137 Cl\n0.816645 0.921877 0.796332 Cl\n0.447650 0.198356 0.396651 Cl\n0.301942 0.050891 0.103325 Cl\n0.683971 0.707573 0.580733 Cl\n0.626423 0.105253 0.922221 Cl\n0.703543 0.578088 0.683268 Cl\n0.604431 0.515715 0.374941 Cl\n0.588301 0.229678 0.603169 Cl\n0.604181 0.588564 0.229035 Cl\n0.859828 0.984705 0.588219 Cl\n0.625931 0.396848 0.485158 Cl\n0.484949 0.358714 0.088610 Cl\n0.626600 0.730083 0.141090 Cl\n0.796277 0.479951 0.874115 Cl\n0.697954 0.249059 0.801364 Cl\n0.897901 0.698662 0.948990 Cl\n0.771618 0.874982 0.359756 Cl\n0.411634 0.140941 0.014889 Cl\n0.919159 0.792544 0.816045 Cl\n0.625528 0.020256 0.703623 Cl\n0.521383 0.127031 0.206046 Cl\n0.806634 0.613484 0.556730 Cl\n0.943123 0.886355 0.693036 Cl\n0.603178 0.126525 0.419424 Cl\n0.873113 0.791575 0.476695 Cl\n0.729404 0.140477 0.624834 Cl\n0.806773 0.693312 0.249978 Cl\n0.683759 0.476702 0.103088 Cl\n0.703588 0.625635 0.020001 Cl\n0.873663 0.358911 0.769911 Cl\n0.772047 0.396860 0.412077 Cl\n0.896280 0.270481 0.911398 Cl\n0.985420 0.589195 0.857436 Cl\n0.641147 0.229487 0.126211 Cl\n0.911717 0.896373 0.270810 Cl\n0.896334 0.126547 0.985179 Cl\n0.911796 0.515171 0.640664 Cl\n0.873166 0.581815 0.396279 Cl\n0.749876 0.193146 0.306576 Cl\n0.749825 0.056687 0.443170 Cl\n0.896406 0.313993 0.523432 Cl\n0.985067 0.896047 0.127853 Cl\n0.860074 0.375283 0.272064 Cl\n0.729817 0.088506 0.104167 Cl\n0.817214 0.395106 0.020963 Cl\n0.919440 0.626810 0.103337 Cl\n0.943169 0.556759 0.249914 Cl\n0.979720 0.184489 0.605482 Cl\n0.896480 0.081916 0.373220 Cl\n0.979942 0.295147 0.374334 Cl\n0.872957 0.014726 0.104117 Cl\n",
"nsites": 177,
"nelements": 3,
"elements": [
"Li",
"Nb",
"Cl"
],
"chemical_system": "Cl-Li-Nb",
"density": 3.1474695726778537,
"density_atomic": 0.03822720144351396,
"volume": 4630.210774428316,
"volume_molar": 15.753548605692616,
"formula_full": "Li9 Nb48 Cl120",
"formula_reduced": "Li3(Nb2Cl5)8",
"formula_anonymous": "A3B16C40",
"energy": -1026.87184991,
"energy_per_atom": -5.80153587519774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.19184991,
"band_gap": 0.0310000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:43:00.139892Z",
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"structure_string": "Y8 H24 S24 O96\n1.0\n9.622959 0.000000 0.000000\n0.000000 12.176672 0.000000\n0.000000 0.000000 17.016445\nY H S O\n8 24 24 96\ndirect\n0.832877 0.606489 0.269030 Y\n0.332877 0.393511 0.230970 Y\n0.667123 0.106489 0.730970 Y\n0.167123 0.893511 0.769030 Y\n0.167123 0.393511 0.730970 Y\n0.667123 0.606489 0.769030 Y\n0.332877 0.893511 0.269030 Y\n0.832877 0.106489 0.230970 Y\n0.100819 0.759987 0.070495 H\n0.600819 0.240013 0.429505 H\n0.399181 0.259987 0.929505 H\n0.899181 0.740013 0.570495 H\n0.899181 0.240013 0.929505 H\n0.399181 0.759987 0.570495 H\n0.600819 0.740013 0.070495 H\n0.100819 0.259987 0.429505 H\n0.618041 0.420283 0.997293 H\n0.118041 0.579717 0.502707 H\n0.881959 0.920283 0.002707 H\n0.381959 0.079717 0.497293 H\n0.381959 0.579717 0.002707 H\n0.881959 0.420283 0.497293 H\n0.118041 0.079717 0.997293 H\n0.618041 0.920283 0.502707 H\n0.878478 0.421596 0.055799 H\n0.378478 0.578404 0.444201 H\n0.621522 0.921596 0.944201 H\n0.121522 0.078404 0.555799 H\n0.121522 0.578404 0.944201 H\n0.621522 0.421596 0.555799 H\n0.378478 0.078404 0.055799 H\n0.878478 0.921596 0.444201 H\n0.169560 0.658387 0.165858 S\n0.669560 0.341613 0.334142 S\n0.330440 0.158387 0.834142 S\n0.830440 0.841613 0.665858 S\n0.830440 0.341613 0.834142 S\n0.330440 0.658387 0.665858 S\n0.669560 0.841613 0.165858 S\n0.169560 0.158387 0.334142 S\n0.092775 0.483788 0.397636 S\n0.592775 0.516212 0.102364 S\n0.407225 0.983788 0.602364 S\n0.907225 0.016212 0.897636 S\n0.907225 0.516212 0.602364 S\n0.407225 0.483788 0.897636 S\n0.592775 0.016212 0.397636 S\n0.092775 0.983788 0.102364 S\n0.982948 0.363615 0.159266 S\n0.482948 0.636385 0.340734 S\n0.517052 0.863615 0.840734 S\n0.017052 0.136385 0.659266 S\n0.017052 0.636385 0.840734 S\n0.517052 0.363615 0.659266 S\n0.482948 0.136385 0.159266 S\n0.982948 0.863615 0.340734 S\n0.035661 0.666323 0.206731 O\n0.535661 0.333677 0.293269 O\n0.464339 0.166323 0.793269 O\n0.964339 0.833677 0.706731 O\n0.964339 0.333677 0.793269 O\n0.464339 0.666323 0.706731 O\n0.535661 0.833677 0.206731 O\n0.035661 0.166323 0.293269 O\n0.768739 0.759668 0.193825 O\n0.268739 0.240332 0.306175 O\n0.731261 0.259668 0.806175 O\n0.231261 0.740332 0.693825 O\n0.231261 0.240332 0.806175 O\n0.731261 0.759668 0.693825 O\n0.268739 0.740332 0.193825 O\n0.768739 0.259668 0.306175 O\n0.141543 0.684174 0.076333 O\n0.641543 0.315826 0.423667 O\n0.358457 0.184174 0.923667 O\n0.858457 0.815826 0.576333 O\n0.858457 0.315826 0.923667 O\n0.358457 0.684174 0.576333 O\n0.641543 0.815826 0.076333 O\n0.141543 0.184174 0.423667 O\n0.226872 0.547697 0.164077 O\n0.726872 0.452303 0.335923 O\n0.273128 0.047697 0.835923 O\n0.773128 0.952303 0.664077 O\n0.773128 0.452303 0.835923 O\n0.273128 0.547697 0.664077 O\n0.726872 0.952303 0.164077 O\n0.226872 0.047697 0.335923 O\n0.696520 0.545953 0.160534 O\n0.196520 0.454047 0.339466 O\n0.803480 0.045953 0.839466 O\n0.303480 0.954047 0.660534 O\n0.303480 0.454047 0.839466 O\n0.803480 0.545953 0.660534 O\n0.196520 0.954047 0.160534 O\n0.696520 0.045953 0.339466 O\n0.986988 0.559994 0.369395 O\n0.486988 0.440006 0.130605 O\n0.513012 0.059994 0.630605 O\n0.013012 0.940006 0.869395 O\n0.013012 0.440006 0.630605 O\n0.513012 0.559994 0.869395 O\n0.486988 0.940006 0.369395 O\n0.986988 0.059994 0.130605 O\n0.030170 0.388604 0.438033 O\n0.530170 0.611396 0.061967 O\n0.469830 0.888604 0.561967 O\n0.969830 0.111396 0.938033 O\n0.969830 0.611396 0.561967 O\n0.469830 0.388604 0.938033 O\n0.530170 0.111396 0.438033 O\n0.030170 0.888604 0.061967 O\n0.681613 0.450411 0.038951 O\n0.181613 0.549589 0.461049 O\n0.818387 0.950411 0.961049 O\n0.318387 0.049589 0.538951 O\n0.318387 0.549589 0.961049 O\n0.818387 0.450411 0.538951 O\n0.181613 0.049589 0.038951 O\n0.681613 0.950411 0.461049 O\n0.130099 0.335319 0.167542 O\n0.630099 0.664681 0.332458 O\n0.369901 0.835319 0.832458 O\n0.869901 0.164681 0.667542 O\n0.869901 0.664681 0.832458 O\n0.369901 0.335319 0.667542 O\n0.630099 0.164681 0.167542 O\n0.130099 0.835319 0.332458 O\n0.939109 0.445342 0.217379 O\n0.439109 0.554658 0.282621 O\n0.560891 0.945342 0.782621 O\n0.060891 0.054658 0.717379 O\n0.060891 0.554658 0.782621 O\n0.560891 0.445342 0.717379 O\n0.439109 0.054658 0.217379 O\n0.939109 0.945342 0.282621 O\n0.975751 0.417703 0.074839 O\n0.475751 0.582297 0.425161 O\n0.524249 0.917703 0.925161 O\n0.024249 0.082297 0.574839 O\n0.024249 0.582297 0.925161 O\n0.524249 0.417703 0.574839 O\n0.475751 0.082297 0.074839 O\n0.975751 0.917703 0.425161 O\n0.891787 0.267620 0.156778 O\n0.391787 0.732380 0.343222 O\n0.608213 0.767620 0.843222 O\n0.108213 0.232380 0.656778 O\n0.108213 0.732380 0.843222 O\n0.608213 0.267620 0.656778 O\n0.391787 0.232380 0.156778 O\n0.891787 0.767620 0.343222 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Y",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Y",
"density": 2.532508064372182,
"density_atomic": 0.07623203449458474,
"volume": 1993.9124150070738,
"volume_molar": 7.899750806765878,
"formula_full": "Y8 H24 S24 O96",
"formula_reduced": "YH3(SO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -1016.73250407,
"energy_per_atom": -6.689029632039474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -950.78050407,
"band_gap": 5.288,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.036000Z",
"spacegroup": 61
}
]
}