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{
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"results": [
{
"id": "mp-1263007",
"created_at": "2022-09-04T14:46:34.364571Z",
"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n9.267055 -0.288962 3.278185\n0.326519 8.556622 5.111388\n0.473272 1.251206 9.570089\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.405224 0.167203 0.351995 Ca\n0.487797 0.705965 0.162477 Ca\n0.512203 0.294035 0.837523 Ca\n0.594776 0.832797 0.648005 Ca\n0.208011 0.999182 0.274978 Mn\n0.791989 0.000818 0.725022 Mn\n0.105007 0.788719 0.163783 Fe\n0.894993 0.211281 0.836217 Fe\n0.978833 0.205164 0.390322 Si\n0.203458 0.200250 0.872084 Si\n0.181278 0.557951 0.507973 Si\n0.229230 0.760833 0.805076 Si\n0.770770 0.239167 0.194924 Si\n0.818722 0.442049 0.492027 Si\n0.796542 0.799750 0.127916 Si\n0.021167 0.794836 0.609678 Si\n0.093610 0.444926 0.386965 H\n0.502061 0.987415 0.199645 H\n0.375252 0.396349 0.586872 H\n0.259588 0.579010 0.897943 H\n0.854554 0.657051 0.995049 H\n0.145446 0.342949 0.004951 H\n0.740412 0.420990 0.102057 H\n0.624749 0.603651 0.413128 H\n0.497939 0.012585 0.800355 H\n0.906390 0.555074 0.613035 H\n0.804495 0.199893 0.044903 O\n0.954447 0.389690 0.365850 O\n0.151034 0.162434 0.350906 O\n0.927172 0.227179 0.234213 O\n0.854448 0.463260 0.636036 O\n0.372101 0.190633 0.767156 O\n0.109268 0.315232 0.721741 O\n0.105644 0.026400 0.066121 O\n0.351384 0.520648 0.510150 O\n0.361307 0.890927 0.615879 O\n0.230052 0.307580 0.944011 O\n0.417562 0.489027 0.097988 O\n0.233762 0.773367 0.303517 O\n0.461050 0.439388 0.242460 O\n0.433823 0.080346 0.162777 O\n0.566177 0.919654 0.837223 O\n0.538950 0.560612 0.757540 O\n0.766238 0.226633 0.696483 O\n0.582438 0.510973 0.902012 O\n0.769948 0.692420 0.055989 O\n0.638693 0.109073 0.384121 O\n0.648616 0.479352 0.489850 O\n0.894356 0.973600 0.933879 O\n0.890732 0.684768 0.278259 O\n0.627899 0.809367 0.232844 O\n0.145552 0.536740 0.363964 O\n0.072828 0.772821 0.765787 O\n0.848966 0.837566 0.649094 O\n0.045553 0.610310 0.634150 O\n0.195505 0.800107 0.955097 O\n",
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"Si",
"H",
"O"
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"density_atomic": 0.08141208898957586,
"volume": 687.8585317614235,
"volume_molar": 7.3971087522039705,
"formula_full": "Ca4 Mn2 Fe2 Si8 H10 O30",
"formula_reduced": "Ca2MnFeSi4(HO3)5",
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"energy": -391.02240046,
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"updated_at": "2021-11-28T01:37:43.397000Z",
"spacegroup": 2
},
{
"id": "mp-772308",
"created_at": "2022-09-04T14:46:29.338013Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.766851 0.000000 0.000000\n0.000000 8.983456 0.000000\n0.000000 0.012560 10.366733\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.249759 0.583433 0.880596 Na\n0.252635 0.582837 0.379292 Na\n0.001374 0.758568 0.623565 Na\n0.498909 0.758510 0.623228 Na\n0.001860 0.758036 0.124162 Na\n0.501860 0.241964 0.875838 Na\n0.501374 0.241432 0.376435 Na\n0.998909 0.241490 0.376772 Na\n0.752635 0.417163 0.620708 Na\n0.749759 0.416567 0.119404 Na\n0.490929 0.768708 0.120351 Li\n0.990929 0.231292 0.879649 Li\n0.747323 0.861428 0.890248 Mn\n0.749389 0.861733 0.388430 Mn\n0.249389 0.138267 0.611570 Mn\n0.247323 0.138572 0.109752 Mn\n0.245583 0.913881 0.852163 P\n0.253176 0.909874 0.349490 P\n0.753176 0.090126 0.650510 P\n0.745583 0.086119 0.147837 P\n0.754902 0.556490 0.868876 C\n0.748615 0.560699 0.366738 C\n0.248615 0.439301 0.633262 C\n0.254902 0.443510 0.131124 C\n0.249872 0.583205 0.644088 O\n0.267824 0.587892 0.140789 O\n0.748223 0.620189 0.981413 O\n0.750499 0.622357 0.480420 O\n0.747822 0.639591 0.765597 O\n0.745925 0.644958 0.264206 O\n0.063224 0.819185 0.892599 O\n0.430584 0.825724 0.899211 O\n0.066726 0.818842 0.388684 O\n0.434821 0.818205 0.395277 O\n0.251553 0.927202 0.701952 O\n0.750590 0.931911 0.591013 O\n0.261771 0.923919 0.198606 O\n0.736110 0.925625 0.091616 O\n0.236110 0.074375 0.908384 O\n0.761771 0.076081 0.801394 O\n0.250590 0.068089 0.408987 O\n0.751553 0.072798 0.298048 O\n0.566726 0.181158 0.611316 O\n0.934821 0.181795 0.604723 O\n0.563224 0.180815 0.107401 O\n0.930584 0.174276 0.100789 O\n0.245925 0.355042 0.735794 O\n0.247822 0.360409 0.234403 O\n0.250499 0.377643 0.519580 O\n0.248223 0.379811 0.018587 O\n0.767824 0.412108 0.859211 O\n0.749872 0.416795 0.355912 O\n",
"nsites": 52,
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"elements": [
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"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.854875477166893,
"density_atomic": 0.08251470884299567,
"volume": 630.1906742341256,
"volume_molar": 7.298263357456172,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.91608307,
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"updated_at": "2021-11-28T01:37:41.830000Z",
"spacegroup": 4
},
{
"id": "mp-708999",
"created_at": "2022-09-04T14:46:29.353514Z",
"structure_string": "K2 Sn4 H72 C24 Se12 N6\n1.0\n9.784923 0.000000 0.000000\n-2.992037 9.770453 0.000000\n-0.756178 -1.766042 16.182918\nK Sn H C Se N\n2 4 72 24 12 6\ndirect\n0.696212 0.189647 0.686786 K\n0.303788 0.810353 0.313214 K\n0.903341 0.402315 0.905513 Sn\n0.096659 0.597685 0.094487 Sn\n0.603702 0.131882 0.438527 Sn\n0.396298 0.868118 0.561473 Sn\n0.813125 0.753289 0.915083 H\n0.186875 0.246711 0.084917 H\n0.847429 0.938213 0.935256 H\n0.152571 0.061787 0.064744 H\n0.905473 0.841490 0.011409 H\n0.094527 0.158510 0.988591 H\n0.649855 0.599014 0.984938 H\n0.350145 0.400986 0.015062 H\n0.738289 0.686234 0.082104 H\n0.261711 0.313766 0.917896 H\n0.546569 0.656144 0.062746 H\n0.453431 0.343856 0.937254 H\n0.570389 0.720463 0.885389 H\n0.429611 0.279537 0.114611 H\n0.462961 0.780496 0.957262 H\n0.537039 0.219504 0.042738 H\n0.593675 0.901435 0.904303 H\n0.406325 0.098565 0.095697 H\n0.768294 0.931447 0.113729 H\n0.231706 0.068553 0.886271 H\n0.710059 0.025263 0.038513 H\n0.289941 0.974737 0.961487 H\n0.580625 0.904926 0.091685 H\n0.419375 0.095074 0.908315 H\n0.678162 0.811521 0.332647 H\n0.321838 0.188479 0.667353 H\n0.774303 0.769982 0.246682 H\n0.225697 0.230018 0.753318 H\n0.581699 0.700454 0.243337 H\n0.418301 0.299546 0.756663 H\n0.570732 0.635237 0.420560 H\n0.429268 0.364763 0.579440 H\n0.475174 0.525654 0.331274 H\n0.524826 0.474346 0.668726 H\n0.587251 0.464055 0.400127 H\n0.412749 0.535945 0.599873 H\n0.712656 0.408318 0.283597 H\n0.287344 0.591682 0.716403 H\n0.603058 0.471428 0.216030 H\n0.396942 0.528572 0.783970 H\n0.794502 0.540560 0.218603 H\n0.205498 0.459440 0.781397 H\n0.832324 0.732474 0.424003 H\n0.167676 0.267526 0.575997 H\n0.851934 0.563085 0.404186 H\n0.148066 0.436915 0.595814 H\n0.925685 0.693585 0.337081 H\n0.074315 0.306415 0.662919 H\n0.027676 0.894276 0.803710 H\n0.972324 0.105724 0.196290 H\n0.954448 0.709665 0.796679 H\n0.045552 0.290335 0.203321 H\n0.119407 0.787476 0.749535 H\n0.880593 0.212524 0.250465 H\n0.842915 0.669276 0.576438 H\n0.157085 0.330724 0.423562 H\n0.009204 0.656454 0.619019 H\n0.990796 0.343546 0.380981 H\n0.845308 0.582185 0.667443 H\n0.154692 0.417815 0.332557 H\n0.804112 0.907282 0.753637 H\n0.195888 0.092718 0.246363 H\n0.713128 0.808316 0.659510 H\n0.286872 0.191684 0.340490 H\n0.738625 0.722432 0.748778 H\n0.261375 0.277568 0.251222 H\n0.014518 0.013593 0.683761 H\n0.985482 0.986407 0.316239 H\n0.104238 0.907995 0.626939 H\n0.895762 0.092005 0.373061 H\n0.932107 0.917634 0.587225 H\n0.067893 0.082366 0.412775 H\n0.823723 0.840135 0.962394 C\n0.176277 0.159865 0.037606 C\n0.650527 0.678162 0.035514 C\n0.349473 0.321838 0.964486 C\n0.568296 0.804100 0.931966 C\n0.431704 0.195900 0.068034 C\n0.685019 0.927189 0.065341 C\n0.314981 0.072811 0.934659 C\n0.682040 0.732366 0.283299 C\n0.317960 0.267634 0.716701 C\n0.573711 0.553922 0.372466 C\n0.426289 0.446078 0.627534 C\n0.703589 0.499230 0.255326 C\n0.296411 0.500770 0.744674 C\n0.837832 0.652275 0.375887 C\n0.162168 0.347725 0.624113 C\n0.014471 0.796720 0.765354 C\n0.985529 0.203280 0.234646 C\n0.904588 0.666643 0.633881 C\n0.095412 0.333357 0.366119 C\n0.784066 0.809796 0.713861 C\n0.215934 0.190204 0.286139 C\n0.999969 0.918507 0.643011 C\n0.000031 0.081493 0.356989 C\n0.133537 0.619408 0.937522 Se\n0.866463 0.380592 0.062478 Se\n0.701638 0.459970 0.830311 Se\n0.298362 0.540030 0.169689 Se\n0.955499 0.194512 0.834732 Se\n0.044501 0.805488 0.165268 Se\n0.344995 0.078751 0.494350 Se\n0.655005 0.921249 0.505650 Se\n0.774878 0.343738 0.511362 Se\n0.225122 0.656262 0.488638 Se\n0.422252 0.908659 0.715115 Se\n0.577748 0.091341 0.284885 Se\n0.681421 0.813515 0.999420 N\n0.318579 0.186485 0.000580 N\n0.699050 0.609129 0.322003 N\n0.300950 0.390871 0.677997 N\n0.926152 0.798830 0.688031 N\n0.073848 0.201170 0.311969 N\n",
"nsites": 120,
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"elements": [
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"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-K-N-Se-Sn",
"density": 2.088020251906272,
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"volume": 1547.1376178664827,
"volume_molar": 7.764233758235876,
"formula_full": "K2 Sn4 H72 C24 Se12 N6",
"formula_reduced": "KSn2H36C12(Se2N)3",
"formula_anonymous": "AB2C3D6E12F36",
"energy": -606.98974732,
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"updated_at": "2021-11-28T01:37:36.544000Z",
"spacegroup": 2
},
{
"id": "mp-1218823",
"created_at": "2022-09-04T14:46:34.646060Z",
"structure_string": "Sr8 Ca1 Y3 Cu12 Pb8 O32\n1.0\n7.677156 0.000000 0.000000\n-0.070897 7.682236 0.000000\n-3.664982 -3.790627 15.940304\nSr Ca Y Cu Pb O\n8 1 3 12 8 32\ndirect\n0.107253 0.109683 0.218932 Sr\n0.608390 0.611099 0.221364 Sr\n0.391610 0.388901 0.778636 Sr\n0.892747 0.890317 0.781068 Sr\n0.609846 0.109168 0.220835 Sr\n0.109918 0.609125 0.220835 Sr\n0.890082 0.390875 0.779165 Sr\n0.390154 0.890832 0.779165 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.301919 0.301681 0.105288 Cu\n0.803466 0.803239 0.105264 Cu\n0.698081 0.698319 0.894712 Cu\n0.196534 0.196761 0.894736 Cu\n0.749990 0.250021 0.499999 Cu\n0.250010 0.749979 0.500001 Cu\n0.301827 0.803644 0.105753 Cu\n0.803074 0.302308 0.105696 Cu\n0.698173 0.196356 0.894247 Cu\n0.196926 0.697692 0.894304 Cu\n0.249945 0.250004 0.499978 Cu\n0.750055 0.749996 0.500022 Cu\n0.445936 0.947186 0.388403 Pb\n0.946028 0.446899 0.388443 Pb\n0.554064 0.052814 0.611597 Pb\n0.053972 0.553101 0.611557 Pb\n0.441535 0.451143 0.388633 Pb\n0.941999 0.951493 0.388654 Pb\n0.558465 0.548857 0.611367 Pb\n0.058001 0.048507 0.611346 Pb\n0.546556 0.794290 0.092161 O\n0.048008 0.304770 0.095534 O\n0.951992 0.695230 0.904466 O\n0.453444 0.205710 0.907839 O\n0.378588 0.372862 0.251723 O\n0.877200 0.871499 0.251794 O\n0.621412 0.627138 0.748277 O\n0.122800 0.128501 0.748206 O\n0.545552 0.297334 0.091429 O\n0.047195 0.790278 0.094732 O\n0.952805 0.209722 0.905268 O\n0.454448 0.702666 0.908571 O\n0.790446 0.047608 0.095416 O\n0.297497 0.545852 0.092191 O\n0.702503 0.454148 0.907809 O\n0.209554 0.952392 0.904584 O\n0.371553 0.876951 0.251390 O\n0.870091 0.378484 0.251434 O\n0.628447 0.123049 0.748610 O\n0.129909 0.621516 0.748566 O\n0.134322 0.209419 0.386867 O\n0.634325 0.709497 0.386996 O\n0.365675 0.290503 0.613004 O\n0.865678 0.790581 0.613133 O\n0.304251 0.047769 0.094968 O\n0.793712 0.546111 0.091518 O\n0.206288 0.453889 0.908482 O\n0.695749 0.952231 0.905032 O\n0.199276 0.640054 0.386070 O\n0.699265 0.140004 0.386068 O\n0.300735 0.859996 0.613932 O\n0.800724 0.359946 0.613930 O\n",
"nsites": 64,
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"elements": [
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],
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"volume": 940.122852989164,
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"formula_full": "Sr8 Ca1 Y3 Cu12 Pb8 O32",
"formula_reduced": "Sr8CaY3Cu12(PbO4)8",
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"energy": -402.13482566,
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},
{
"id": "mp-773033",
"created_at": "2022-09-04T14:46:26.285087Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.735507 0.000000 0.000000\n-0.057792 8.815901 0.000000\n-0.066171 -0.316372 10.216907\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.254937 0.082839 0.121803 Na\n0.998634 0.259788 0.374222 Na\n0.002127 0.261510 0.873995 Na\n0.501325 0.261738 0.874671 Na\n0.502846 0.740918 0.125607 Na\n0.995774 0.740023 0.125744 Na\n0.501716 0.737652 0.623266 Na\n0.999519 0.737535 0.622681 Na\n0.254612 0.087196 0.622306 Li\n0.480090 0.273223 0.382659 Li\n0.742062 0.908522 0.377670 Li\n0.750116 0.910483 0.872557 Li\n0.747079 0.353515 0.111829 Fe\n0.747445 0.347128 0.605674 Fe\n0.249369 0.647676 0.385692 Fe\n0.251240 0.649721 0.890142 Fe\n0.252467 0.409529 0.149191 P\n0.250199 0.406267 0.643004 P\n0.743696 0.592437 0.351602 P\n0.751663 0.591914 0.852061 P\n0.748595 0.052957 0.138189 C\n0.749616 0.050034 0.636978 C\n0.258849 0.954487 0.372776 C\n0.250562 0.942722 0.858555 C\n0.275240 0.097707 0.351943 O\n0.248813 0.086883 0.841805 O\n0.749899 0.090124 0.015807 O\n0.750466 0.091195 0.515616 O\n0.744396 0.158467 0.230285 O\n0.746380 0.153638 0.731122 O\n0.064659 0.314013 0.110505 O\n0.434408 0.315880 0.102614 O\n0.062541 0.308166 0.606318 O\n0.429827 0.305393 0.598757 O\n0.263805 0.429603 0.302414 O\n0.729463 0.433952 0.413885 O\n0.256246 0.434584 0.794509 O\n0.754565 0.438537 0.920816 O\n0.248138 0.568304 0.088697 O\n0.744466 0.567787 0.199781 O\n0.251091 0.561165 0.576164 O\n0.750996 0.561435 0.701205 O\n0.567259 0.697748 0.391252 O\n0.932623 0.684713 0.394572 O\n0.567648 0.690615 0.891107 O\n0.935852 0.693316 0.891103 O\n0.248727 0.856262 0.273541 O\n0.251447 0.849148 0.758001 O\n0.251166 0.904320 0.490763 O\n0.251939 0.886374 0.975706 O\n0.751755 0.912048 0.171478 O\n0.751642 0.908808 0.667362 O\n",
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"created_at": "2022-09-04T14:46:35.693508Z",
"structure_string": "Ni4 H72 C16 S24 N32 O16\n1.0\n9.570144 0.000000 0.000000\n0.000000 12.014255 0.000000\n0.000000 0.000000 20.226185\nNi H C S N O\n4 72 16 24 32 16\ndirect\n0.442154 0.542797 0.096356 Ni\n0.942154 0.957203 0.903644 Ni\n0.057846 0.457203 0.596356 Ni\n0.557846 0.042797 0.403644 Ni\n0.060889 0.991283 0.541496 H\n0.221611 0.461404 0.358182 H\n0.726425 0.388905 0.933595 H\n0.228851 0.340963 0.814352 H\n0.595515 0.279859 0.573961 H\n0.773575 0.611095 0.433595 H\n0.186210 0.894405 0.811814 H\n0.173476 0.825004 0.321313 H\n0.260730 0.940718 0.345940 H\n0.065579 0.368225 0.847289 H\n0.826524 0.325004 0.178687 H\n0.060337 0.057472 0.467057 H\n0.723092 0.176363 0.651052 H\n0.276908 0.676363 0.848948 H\n0.439663 0.942528 0.967057 H\n0.902961 0.762187 0.991961 H\n0.934658 0.659562 0.220887 H\n0.069959 0.057216 0.034532 H\n0.095515 0.220141 0.426039 H\n0.567830 0.714337 0.842308 H\n0.565342 0.340438 0.720887 H\n0.693284 0.521159 0.249106 H\n0.565579 0.131775 0.152711 H\n0.430041 0.942784 0.534532 H\n0.904485 0.720141 0.073961 H\n0.439111 0.008717 0.041496 H\n0.789669 0.242877 0.387372 H\n0.404485 0.779859 0.926039 H\n0.306716 0.021159 0.250894 H\n0.776908 0.823637 0.151052 H\n0.710331 0.757123 0.887372 H\n0.006665 0.537548 0.239637 H\n0.597039 0.237813 0.491961 H\n0.278389 0.538596 0.858182 H\n0.097039 0.262187 0.508039 H\n0.067830 0.785663 0.157692 H\n0.760730 0.559282 0.654060 H\n0.930041 0.557216 0.465468 H\n0.223092 0.323637 0.348948 H\n0.686210 0.605595 0.188186 H\n0.226425 0.111095 0.066405 H\n0.673476 0.674996 0.678687 H\n0.271149 0.659037 0.314352 H\n0.993335 0.037548 0.260363 H\n0.289669 0.257123 0.612628 H\n0.193284 0.978841 0.750894 H\n0.569959 0.442784 0.965468 H\n0.939663 0.557472 0.032943 H\n0.778389 0.961404 0.141818 H\n0.432170 0.214337 0.657692 H\n0.434421 0.631775 0.347289 H\n0.493335 0.462452 0.739637 H\n0.434658 0.840438 0.779113 H\n0.771149 0.840963 0.685648 H\n0.728851 0.159037 0.185648 H\n0.934421 0.868225 0.652711 H\n0.210331 0.742877 0.112628 H\n0.402961 0.737813 0.008039 H\n0.065342 0.159562 0.279113 H\n0.813790 0.394405 0.688186 H\n0.721611 0.038596 0.641818 H\n0.506665 0.962452 0.760363 H\n0.560889 0.508717 0.458504 H\n0.313790 0.105595 0.311814 H\n0.932170 0.285663 0.342308 H\n0.326524 0.174996 0.821313 H\n0.939111 0.491283 0.958504 H\n0.739270 0.440718 0.154060 H\n0.560337 0.442528 0.532943 H\n0.806716 0.478841 0.749106 H\n0.239270 0.059282 0.845940 H\n0.273575 0.888905 0.566405 H\n0.145229 0.381383 0.436939 C\n0.376305 0.374353 0.675682 C\n0.135260 0.208447 0.859270 C\n0.751606 0.492134 0.505270 C\n0.864740 0.708447 0.640730 C\n0.123695 0.625647 0.175682 C\n0.645229 0.118617 0.563061 C\n0.623695 0.874353 0.824318 C\n0.248394 0.992134 0.994730 C\n0.876305 0.125647 0.324318 C\n0.748394 0.507866 0.005270 C\n0.364740 0.791553 0.359270 C\n0.354771 0.618617 0.936939 C\n0.854771 0.881383 0.063061 C\n0.635260 0.291553 0.140730 C\n0.251606 0.007866 0.494730 C\n0.833654 0.994345 0.012496 S\n0.265261 0.484605 0.664553 S\n0.169378 0.902597 0.939312 S\n0.979071 0.162685 0.890815 S\n0.765261 0.015395 0.335447 S\n0.333654 0.505655 0.987504 S\n0.669378 0.597403 0.060688 S\n0.020929 0.662685 0.609185 S\n0.166346 0.494345 0.487504 S\n0.234739 0.515395 0.164553 S\n0.330622 0.097403 0.439312 S\n0.425619 0.857027 0.145731 S\n0.532871 0.734146 0.192835 S\n0.574381 0.357027 0.354269 S\n0.074381 0.142973 0.645731 S\n0.967129 0.265854 0.692835 S\n0.830622 0.402597 0.560688 S\n0.479071 0.337315 0.109185 S\n0.032871 0.765854 0.807165 S\n0.467129 0.234146 0.307165 S\n0.520929 0.837315 0.390815 S\n0.925619 0.642973 0.854269 S\n0.666346 0.005655 0.512496 S\n0.734739 0.984605 0.835447 S\n0.251677 0.856156 0.349736 N\n0.388889 0.996601 0.996956 N\n0.900547 0.783977 0.041211 N\n0.611111 0.496601 0.503044 N\n0.149846 0.316776 0.844863 N\n0.876389 0.219539 0.359576 N\n0.623611 0.780461 0.859576 N\n0.751677 0.643844 0.650264 N\n0.248323 0.143844 0.849736 N\n0.526598 0.883355 0.775229 N\n0.599453 0.216023 0.541211 N\n0.473402 0.383355 0.724771 N\n0.973402 0.116645 0.275229 N\n0.350154 0.683224 0.344863 N\n0.123611 0.719539 0.140424 N\n0.323463 0.943183 0.536169 N\n0.828690 0.889785 0.129623 N\n0.671310 0.110215 0.629623 N\n0.171310 0.389785 0.370377 N\n0.328690 0.610215 0.870377 N\n0.748323 0.356156 0.150264 N\n0.676537 0.443183 0.963831 N\n0.099453 0.283977 0.458789 N\n0.888889 0.503399 0.003044 N\n0.376389 0.280461 0.640424 N\n0.176537 0.056817 0.036169 N\n0.026598 0.616645 0.224771 N\n0.649846 0.183224 0.155137 N\n0.823463 0.556817 0.463831 N\n0.111111 0.003399 0.496956 N\n0.850154 0.816776 0.655137 N\n0.400547 0.716023 0.958789 N\n0.479329 0.448038 0.374996 O\n0.249418 0.940705 0.784970 O\n0.250582 0.059295 0.284970 O\n0.979329 0.051962 0.625004 O\n0.639291 0.302322 0.413926 O\n0.684811 0.398844 0.309532 O\n0.860709 0.697678 0.913926 O\n0.184811 0.101156 0.690468 O\n0.815189 0.601156 0.809532 O\n0.139291 0.197678 0.586074 O\n0.520671 0.948038 0.125004 O\n0.020671 0.551962 0.874996 O\n0.315189 0.898844 0.190468 O\n0.360709 0.802322 0.086074 O\n0.749418 0.559295 0.215030 O\n0.750582 0.440705 0.715030 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.4089928849065818,
"density_atomic": 0.07052036553304886,
"volume": 2325.5693410032395,
"volume_molar": 8.539576779671918,
"formula_full": "Ni4 H72 C16 S24 N32 O16",
"formula_reduced": "NiH18C4S6(N2O)4",
"formula_anonymous": "AB4C4D6E8F18",
"energy": -933.69488404,
"energy_per_atom": -5.693261488048781,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -900.98688404,
"band_gap": 1.8271,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.848000Z",
"spacegroup": 19
}
]
}