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{
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"results": [
{
"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,
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"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 14
},
{
"id": "mp-1173750",
"created_at": "2022-09-04T14:39:13.260998Z",
"structure_string": "Na3 Ca3 Al3 Fe3 Si12 O36\n1.0\n4.466879 4.866932 0.000000\n-4.466879 4.866932 0.000000\n0.000000 4.725915 15.263242\nNa Ca Al Fe Si O\n3 3 3 3 12 36\ndirect\n0.299760 0.704247 0.665778 Na\n0.700026 0.299974 0.500000 Na\n0.295753 0.700240 0.334222 Na\n0.697103 0.295668 0.168717 Ca\n0.301656 0.698344 0.000000 Ca\n0.704332 0.302897 0.831283 Ca\n0.907642 0.101065 0.660848 Al\n0.100731 0.899269 0.500000 Al\n0.898935 0.092358 0.339152 Al\n0.090684 0.900689 0.171639 Fe\n0.909249 0.090751 0.000000 Fe\n0.099311 0.909316 0.828361 Fe\n0.805970 0.623322 0.654951 Si\n0.387902 0.198755 0.669929 Si\n0.614094 0.802939 0.491530 Si\n0.197061 0.385906 0.508470 Si\n0.801245 0.612098 0.330071 Si\n0.376678 0.194030 0.345049 Si\n0.616502 0.802049 0.164586 Si\n0.193712 0.369470 0.176818 Si\n0.805128 0.622299 0.995458 Si\n0.377701 0.194872 0.004542 Si\n0.630530 0.806288 0.823182 Si\n0.197951 0.383498 0.835414 Si\n0.378990 0.328274 0.750260 O\n0.888392 0.382673 0.679002 O\n0.965337 0.819041 0.622202 O\n0.189416 0.047884 0.693842 O\n0.624854 0.107843 0.646056 O\n0.652527 0.648564 0.584657 O\n0.347633 0.369484 0.580398 O\n0.378342 0.897145 0.512218 O\n0.810937 0.962970 0.459912 O\n0.037030 0.189063 0.540088 O\n0.102855 0.621658 0.487782 O\n0.630516 0.652367 0.419602 O\n0.351436 0.347473 0.415343 O\n0.892157 0.375146 0.353944 O\n0.952116 0.810584 0.306158 O\n0.180959 0.034663 0.377798 O\n0.617327 0.111608 0.320998 O\n0.671726 0.621009 0.249740 O\n0.345836 0.345926 0.248958 O\n0.389411 0.896019 0.193781 O\n0.794486 0.972214 0.134566 O\n0.016916 0.194956 0.216558 O\n0.110825 0.601830 0.146234 O\n0.626902 0.667710 0.084351 O\n0.359542 0.328940 0.083958 O\n0.885318 0.388789 0.027678 O\n0.979338 0.794395 0.964297 O\n0.205605 0.020662 0.035703 O\n0.611211 0.114682 0.972322 O\n0.671060 0.640458 0.916042 O\n0.332290 0.373098 0.915649 O\n0.398170 0.889175 0.853766 O\n0.805044 0.983084 0.783442 O\n0.027786 0.205514 0.865434 O\n0.103981 0.610589 0.806219 O\n0.654074 0.654164 0.751042 O\n",
"nsites": 60,
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"elements": [
"Na",
"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-Na-O-Si",
"density": 3.379618423872212,
"density_atomic": 0.09040969370690172,
"volume": 663.645650592661,
"volume_molar": 6.660945871051304,
"formula_full": "Na3 Ca3 Al3 Fe3 Si12 O36",
"formula_reduced": "NaCaAlFe(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -474.2219176,
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"updated_at": "2021-11-28T01:34:34.331000Z",
"spacegroup": 5
},
{
"id": "mp-772274",
"created_at": "2022-09-04T14:39:14.631698Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.540914 0.000000 0.000000\n0.000000 8.535982 0.000000\n0.000000 0.722333 10.068165\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001307 0.256806 0.878315 Na\n0.501307 0.743194 0.121685 Na\n0.255996 0.086294 0.623182 Li\n0.250168 0.092302 0.128994 Li\n0.019800 0.272447 0.375358 Li\n0.473338 0.275368 0.371700 Li\n0.480030 0.275738 0.873325 Li\n0.519800 0.727553 0.624642 Li\n0.973338 0.724632 0.628300 Li\n0.980030 0.724262 0.126675 Li\n0.755996 0.913706 0.376818 Li\n0.750168 0.907698 0.871006 Li\n0.745722 0.338168 0.640874 Fe\n0.748707 0.340216 0.146861 Fe\n0.245722 0.661832 0.359126 Fe\n0.248707 0.659784 0.853139 Fe\n0.250937 0.409469 0.603167 P\n0.248206 0.410246 0.109230 P\n0.750937 0.590531 0.396833 P\n0.748206 0.589754 0.890770 P\n0.750465 0.034577 0.606430 C\n0.756877 0.039920 0.105157 C\n0.250465 0.965423 0.393570 C\n0.256877 0.960080 0.894843 C\n0.247792 0.112204 0.419189 O\n0.280750 0.102505 0.928101 O\n0.756549 0.076990 0.727930 O\n0.752161 0.074896 0.228509 O\n0.746546 0.142742 0.507824 O\n0.736512 0.153141 0.011389 O\n0.059346 0.312312 0.648846 O\n0.432513 0.303755 0.656066 O\n0.063903 0.299879 0.149435 O\n0.435550 0.316900 0.169414 O\n0.255668 0.427684 0.447841 O\n0.757159 0.424404 0.343766 O\n0.269407 0.431041 0.955099 O\n0.724587 0.426450 0.835520 O\n0.257159 0.575596 0.656234 O\n0.755668 0.572316 0.552159 O\n0.224587 0.573550 0.164480 O\n0.769407 0.568959 0.044901 O\n0.559346 0.687688 0.351154 O\n0.932513 0.696245 0.343934 O\n0.563903 0.700121 0.850565 O\n0.935550 0.683100 0.830586 O\n0.246546 0.857258 0.492176 O\n0.236512 0.846859 0.988611 O\n0.256549 0.923010 0.272070 O\n0.252161 0.925104 0.771491 O\n0.747792 0.887796 0.580811 O\n0.780750 0.897495 0.071899 O\n",
"nsites": 52,
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"elements": [
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"Li",
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"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.831948208218208,
"density_atomic": 0.09250412291044208,
"volume": 562.1371065843609,
"volume_molar": 6.510132273596432,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.60427155,
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"energy_uncorrected": -345.34427155,
"band_gap": 4.0342,
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"updated_at": "2021-11-28T01:34:25.071000Z",
"spacegroup": 4
},
{
"id": "mp-1260618",
"created_at": "2022-09-04T14:39:15.185763Z",
"structure_string": "K3 Ca2 Mg10 Si16 H4 O48\n1.0\n16.422059 -0.352408 -2.037365\n-2.978263 7.458256 -4.120835\n0.228106 -0.593496 8.516921\nK Ca Mg Si H O\n3 2 10 16 4 48\ndirect\n0.351286 0.389848 0.107525 K\n0.750000 0.500000 0.000000 K\n0.148714 0.610152 0.892475 K\n0.930442 0.165412 0.970337 Ca\n0.569558 0.834588 0.029663 Ca\n0.120683 0.164831 0.066338 Mg\n0.227869 0.962345 0.694933 Mg\n0.036713 0.259106 0.422540 Mg\n0.463287 0.740894 0.577460 Mg\n0.272131 0.037655 0.305067 Mg\n0.379317 0.835169 0.933662 Mg\n0.685770 0.870704 0.622189 Mg\n0.394153 0.836215 0.297040 Mg\n0.105847 0.163785 0.702960 Mg\n0.814230 0.129296 0.377811 Mg\n0.052459 0.827167 0.149707 Si\n0.852874 0.830601 0.468789 Si\n0.251119 0.618206 0.324238 Si\n0.620818 0.108130 0.876174 Si\n0.879182 0.891870 0.123826 Si\n0.248881 0.381794 0.675762 Si\n0.647126 0.169399 0.531211 Si\n0.447541 0.172833 0.850293 Si\n0.564199 0.577076 0.236407 Si\n0.068216 0.570525 0.319619 Si\n0.697104 0.452771 0.351130 Si\n0.998805 0.818690 0.663918 Si\n0.501195 0.181310 0.336082 Si\n0.802896 0.547229 0.648870 Si\n0.431784 0.429475 0.680381 Si\n0.935801 0.422924 0.763593 Si\n0.000640 0.951559 0.891102 H\n0.499360 0.048441 0.108898 H\n0.660770 0.807644 0.243083 H\n0.839230 0.192356 0.756917 H\n0.485257 0.367744 0.508423 O\n0.512543 0.046847 0.794626 O\n0.060358 0.462989 0.061958 O\n0.446642 0.256325 0.721301 O\n0.113090 0.975071 0.768061 O\n0.981227 0.294700 0.623852 O\n0.669815 0.291734 0.095357 O\n0.258538 0.698478 0.189468 O\n0.688912 0.039316 0.368181 O\n0.291943 0.000911 0.519468 O\n0.223155 0.395629 0.230638 O\n0.789329 0.607104 0.333007 O\n0.710671 0.392896 0.666993 O\n0.276845 0.604371 0.769362 O\n0.208057 0.999089 0.480532 O\n0.811088 0.960684 0.631819 O\n0.241462 0.301522 0.810532 O\n0.830185 0.708266 0.904643 O\n0.518773 0.705300 0.376148 O\n0.053358 0.743675 0.278699 O\n0.439642 0.537011 0.938042 O\n0.038919 0.345778 0.261565 O\n0.987457 0.953153 0.205374 O\n0.386910 0.024929 0.231939 O\n0.064594 0.272942 0.940097 O\n0.014743 0.632256 0.491577 O\n0.622110 0.671283 0.135646 O\n0.995208 0.646396 0.921665 O\n0.863078 0.074623 0.159002 O\n0.536924 0.079771 0.438602 O\n0.322440 0.319861 0.551166 O\n0.840772 0.882107 0.297379 O\n0.142724 0.957836 0.143102 O\n0.855557 0.395464 0.604797 O\n0.609722 0.296170 0.355430 O\n0.357372 0.731970 0.455589 O\n0.142628 0.268030 0.544411 O\n0.890278 0.703830 0.644570 O\n0.644443 0.604536 0.395203 O\n0.357276 0.042164 0.856898 O\n0.659228 0.117893 0.702621 O\n0.177560 0.680139 0.448834 O\n0.963076 0.920229 0.561398 O\n0.504792 0.353604 0.078335 O\n0.877890 0.328717 0.864354 O\n0.435406 0.727058 0.059903 O\n0.636922 0.925377 0.840998 O\n0.461081 0.654222 0.738435 O\n",
"nsites": 83,
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"elements": [
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"H",
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],
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"density": 2.7755752223025727,
"density_atomic": 0.08348038872319603,
"volume": 994.2454901020058,
"volume_molar": 7.213838905288512,
"formula_full": "K3 Ca2 Mg10 Si16 H4 O48",
"formula_reduced": "K3Ca2Mg10Si16(HO12)4",
"formula_anonymous": "A2B3C4D10E16F48",
"energy": -580.70399987,
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"updated_at": "2021-11-28T01:34:43.161000Z",
"spacegroup": 2
},
{
"id": "mp-1233121",
"created_at": "2022-09-04T14:39:13.041259Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.619331 -0.007962 -1.511079\n-1.388855 6.664851 -2.789557\n-0.538781 -0.175287 10.766138\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.375101 0.656643 0.977368 Sr\n0.787725 0.109896 0.934900 Sr\n0.097852 0.969443 0.190106 Mg\n0.058559 0.426232 0.571012 Zn\n0.897179 0.651803 0.346411 Zn\n0.598935 0.852211 0.539042 Sn\n0.423295 0.241468 0.582390 Sn\n0.274321 0.435278 0.190267 P\n0.811462 0.621809 0.821689 P\n0.703233 0.040210 0.280624 P\n0.173593 0.920121 0.713285 P\n0.964308 0.770875 0.981657 O\n0.555474 0.504226 0.219237 O\n0.680375 0.738798 0.740797 O\n0.970643 0.043393 0.720394 O\n0.610329 0.460788 0.819245 O\n0.058291 0.712774 0.569930 O\n0.755970 0.257807 0.395138 O\n0.298734 0.898901 0.851203 O\n0.203209 0.220478 0.177510 O\n0.726320 0.023287 0.136923 O\n0.124116 0.431825 0.043185 O\n0.201160 0.587429 0.313675 O\n0.983701 0.504755 0.753979 O\n0.443262 0.916057 0.244953 O\n0.917013 0.928275 0.330975 O\n0.389172 0.038181 0.691603 O\n",
"nsites": 27,
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"elements": [
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],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.988537505763324,
"density_atomic": 0.06843400002621598,
"volume": 394.5407252192876,
"volume_molar": 8.799925121566785,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.65190762,
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"spacegroup": 1
},
{
"id": "mp-769073",
"created_at": "2022-09-04T14:39:07.311122Z",
"structure_string": "Na2 Li1 Ti3 Al1 P6 O24\n1.0\n8.575212 0.000000 0.000000\n4.277303 7.433833 0.000000\n4.247924 2.460827 7.302217\nNa Li Ti Al P O\n2 1 3 1 6 24\ndirect\n0.004943 0.012178 0.990165 Na\n0.490003 0.496846 0.503762 Na\n0.839454 0.660476 0.249647 Li\n0.638647 0.645229 0.060428 Ti\n0.855222 0.861871 0.437256 Ti\n0.355631 0.356125 0.932499 Ti\n0.144179 0.144979 0.566371 Al\n0.246875 0.529946 0.256343 P\n0.965522 0.251486 0.255076 P\n0.527180 0.967655 0.256055 P\n0.454797 0.040717 0.747521 P\n0.037587 0.756549 0.753121 P\n0.757224 0.457669 0.742246 P\n0.133366 0.283669 0.078102 O\n0.501965 0.134566 0.079704 O\n0.282389 0.503419 0.078755 O\n0.066865 0.713699 0.263162 O\n0.418464 0.564227 0.236631 O\n0.216456 0.362306 0.426283 O\n0.934414 0.082369 0.265487 O\n0.785101 0.434018 0.238493 O\n0.565237 0.777505 0.238995 O\n0.631210 0.004113 0.578135 O\n0.275827 0.062243 0.732183 O\n0.999771 0.785204 0.582735 O\n0.996715 0.218435 0.425471 O\n0.720682 0.932613 0.264572 O\n0.360395 0.999191 0.424971 O\n0.436633 0.220878 0.762400 O\n0.219872 0.580186 0.763434 O\n0.061959 0.930203 0.732761 O\n0.785761 0.630375 0.568887 O\n0.579422 0.436040 0.762300 O\n0.929515 0.277208 0.731423 O\n0.719987 0.497772 0.915417 O\n0.493186 0.867705 0.919969 O\n0.868546 0.719333 0.929237 O\n",
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"elements": [
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"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n12.852420 2.453147 6.718852\n-0.732225 5.298493 0.055697\n-2.034457 -2.804792 6.564727\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.026830 0.401315 0.785978 Li\n0.307560 0.266696 0.880242 Li\n0.360154 0.067993 0.451485 Li\n0.638513 0.932561 0.549463 Li\n0.693607 0.733355 0.117589 Li\n0.972749 0.597959 0.215346 Li\n0.334478 0.667991 0.668083 Mn\n0.497930 0.998936 0.999979 Mn\n0.833656 0.666806 0.666895 Mn\n0.000898 0.999491 0.002571 V\n0.166795 0.331286 0.332520 V\n0.665833 0.333541 0.333485 V\n0.148106 0.972074 0.613587 P\n0.186002 0.692748 0.049758 P\n0.518784 0.361747 0.721218 P\n0.480526 0.637470 0.280333 P\n0.813990 0.304147 0.947714 P\n0.852853 0.029619 0.387817 P\n0.093078 0.064364 0.819464 O\n0.120670 0.702727 0.489636 O\n0.116916 0.199023 0.536774 O\n0.080024 0.699581 0.035337 O\n0.237744 0.596289 0.843952 O\n0.252478 0.972349 0.629972 O\n0.212260 0.962619 0.174159 O\n0.215190 0.467789 0.129054 O\n0.414276 0.361329 0.699871 O\n0.427183 0.734560 0.486078 O\n0.451631 0.869133 0.208051 O\n0.545902 0.632154 0.843434 O\n0.453438 0.368195 0.157852 O\n0.550205 0.132249 0.792498 O\n0.574248 0.274004 0.514489 O\n0.586385 0.630688 0.297442 O\n0.784145 0.534582 0.876699 O\n0.786989 0.036076 0.823947 O\n0.747836 0.034566 0.368157 O\n0.759379 0.394731 0.154621 O\n0.919452 0.299195 0.968203 O\n0.883563 0.797942 0.457076 O\n0.880900 0.297841 0.509537 O\n0.907642 0.938028 0.180518 O\n0.047474 0.286665 0.216961 F\n0.373164 0.968638 0.892151 F\n0.283302 0.363091 0.434308 F\n0.705302 0.614224 0.542920 F\n0.628305 0.053070 0.123126 F\n0.961655 0.718563 0.789649 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
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"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1677596596193,
"density_atomic": 0.08778434544085789,
"volume": 546.7945310629283,
"volume_molar": 6.860153401789889,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -359.78671047,
"energy_per_atom": -7.495556468125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -330.42271047,
"band_gap": 0.0947,
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"is_magnetic": true,
"total_magnetization": 17.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.085000Z",
"spacegroup": 1
},
{
"id": "mp-1212621",
"created_at": "2022-09-04T14:39:43.320864Z",
"structure_string": "H8 C12 N4 Cl4 O4 F16\n1.0\n5.636126 0.000000 0.000000\n0.000000 10.184876 0.000000\n0.000000 1.945851 12.101550\nH C N Cl O F\n8 12 4 4 4 16\ndirect\n0.978370 0.869366 0.024623 H\n0.021630 0.130634 0.975377 H\n0.478370 0.630634 0.975377 H\n0.521630 0.369366 0.024623 H\n0.796565 0.747549 0.103169 H\n0.203435 0.252451 0.896831 H\n0.296565 0.752451 0.896831 H\n0.703435 0.247549 0.103169 H\n0.722684 0.945438 0.111529 C\n0.277316 0.054562 0.888471 C\n0.222684 0.554562 0.888471 C\n0.777316 0.445438 0.111529 C\n0.589651 0.893568 0.315996 C\n0.410349 0.106432 0.684004 C\n0.089651 0.606432 0.684004 C\n0.910349 0.393568 0.315996 C\n0.511454 0.906164 0.192451 C\n0.488546 0.093836 0.807549 C\n0.011454 0.593836 0.807549 C\n0.988546 0.406164 0.192451 C\n0.840853 0.845768 0.079347 N\n0.159147 0.154232 0.920653 N\n0.340853 0.654232 0.920653 N\n0.659147 0.345768 0.079347 N\n0.853488 0.646578 0.591411 Cl\n0.146512 0.353422 0.408589 Cl\n0.353488 0.853422 0.408589 Cl\n0.646512 0.146578 0.591411 Cl\n0.731333 0.565910 0.083553 O\n0.268667 0.434090 0.916447 O\n0.231333 0.934090 0.916447 O\n0.768667 0.065910 0.083553 O\n0.758782 0.796237 0.333736 F\n0.241218 0.203763 0.666264 F\n0.258782 0.703763 0.666264 F\n0.741218 0.296237 0.333736 F\n0.416754 0.785909 0.177375 F\n0.583246 0.214091 0.822625 F\n0.916754 0.714091 0.822625 F\n0.083246 0.285909 0.177375 F\n0.806577 0.509175 0.333567 F\n0.193423 0.490825 0.666433 F\n0.306577 0.990825 0.666433 F\n0.693423 0.009175 0.333567 F\n0.337532 0.000181 0.172180 F\n0.662468 0.999819 0.827820 F\n0.837532 0.499819 0.827820 F\n0.162468 0.500181 0.172180 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"H",
"C",
"N",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-N-O",
"density": 1.7163180860879903,
"density_atomic": 0.06909773291032699,
"volume": 694.6682326364165,
"volume_molar": 8.715395580076928,
"formula_full": "H8 C12 N4 Cl4 O4 F16",
"formula_reduced": "H2C3NClOF4",
"formula_anonymous": "ABCD2E3F4",
"energy": -288.9191806,
"energy_per_atom": -6.019149595833333,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -274.8791806,
"band_gap": 4.3321000000000005,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.258000Z",
"spacegroup": 14
}
]
}