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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=33",
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"results": [
{
"id": "mp-699447",
"created_at": "2022-09-04T14:41:18.720279Z",
"structure_string": "Rb4 Li4 H16 S8 N8 O24\n1.0\n7.947459 0.000000 0.000000\n-1.413756 9.877302 0.000000\n-0.703651 -3.690878 10.289860\nRb Li H S N O\n4 4 16 8 8 24\ndirect\n0.759320 0.102051 0.145117 Rb\n0.240680 0.897949 0.854883 Rb\n0.223190 0.904574 0.339829 Rb\n0.776810 0.095426 0.660171 Rb\n0.889862 0.723600 0.052370 Li\n0.110138 0.276400 0.947630 Li\n0.115655 0.289721 0.457257 Li\n0.884345 0.710279 0.542743 Li\n0.548721 0.656538 0.849731 H\n0.451279 0.343462 0.150269 H\n0.690804 0.583926 0.751675 H\n0.309196 0.416074 0.248325 H\n0.534939 0.656395 0.326340 H\n0.465061 0.343605 0.673660 H\n0.542884 0.662146 0.173215 H\n0.457116 0.337854 0.826785 H\n0.501981 0.319961 0.387358 H\n0.498019 0.680039 0.612642 H\n0.557274 0.186758 0.435253 H\n0.442726 0.813242 0.564747 H\n0.223690 0.508211 0.783299 H\n0.776310 0.491789 0.216701 H\n0.026616 0.525710 0.825336 H\n0.973384 0.474290 0.174664 H\n0.746338 0.825528 0.826847 S\n0.253662 0.174472 0.173153 S\n0.732030 0.834150 0.322721 S\n0.267970 0.165850 0.677279 S\n0.759354 0.381037 0.508894 S\n0.240646 0.618963 0.491106 S\n0.233667 0.609250 0.996709 S\n0.766333 0.390750 0.003291 S\n0.619243 0.665477 0.775886 N\n0.380757 0.334523 0.224114 N\n0.613483 0.671248 0.258834 N\n0.386517 0.328752 0.741166 N\n0.557059 0.295365 0.464099 N\n0.442941 0.704635 0.535901 N\n0.152822 0.574655 0.843382 N\n0.847178 0.425345 0.156618 N\n0.630957 0.930709 0.856381 O\n0.369043 0.069291 0.143619 O\n0.842759 0.828656 0.717218 O\n0.157241 0.171344 0.282782 O\n0.864259 0.839566 0.942114 O\n0.135741 0.160434 0.057886 O\n0.623380 0.945235 0.359883 O\n0.376620 0.054765 0.640117 O\n0.836165 0.829551 0.437102 O\n0.163835 0.170449 0.562898 O\n0.836707 0.849468 0.220139 O\n0.163293 0.150532 0.779861 O\n0.761887 0.515156 0.480860 O\n0.238113 0.484844 0.519140 O\n0.869406 0.286330 0.431794 O\n0.130594 0.713670 0.568206 O\n0.792542 0.401372 0.648173 O\n0.207458 0.598628 0.351827 O\n0.412329 0.675752 0.002657 O\n0.587671 0.324248 0.997343 O\n0.131767 0.710440 0.074976 O\n0.868233 0.289560 0.925024 O\n0.220215 0.476573 0.030085 O\n0.779785 0.523427 0.969915 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Rb",
"Li",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Li-N-O-Rb-S",
"density": 2.3401188695595447,
"density_atomic": 0.07923259487050889,
"volume": 807.7483781087346,
"volume_molar": 7.600585049425786,
"formula_full": "Rb4 Li4 H16 S8 N8 O24",
"formula_reduced": "RbLiH4S2(NO3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -377.90447203,
"energy_per_atom": -5.90475737546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -358.52847203,
"band_gap": 5.2525,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.342000Z",
"spacegroup": 2
},
{
"id": "mp-1233498",
"created_at": "2022-09-04T14:41:22.070746Z",
"structure_string": "K2 Mg1 Mn1 H4 I4 O14\n1.0\n-0.211049 -8.132819 0.264939\n4.258922 4.008711 5.397948\n-4.820778 -4.344821 6.091636\nK Mg Mn H I O\n2 1 1 4 4 14\ndirect\n0.684032 0.025603 0.936492 K\n0.185062 0.043784 0.938536 K\n0.943671 0.735555 0.324643 Mg\n0.079586 0.515894 0.506323 Mn\n0.336651 0.380966 0.544993 H\n0.477881 0.617875 0.458477 H\n0.545298 0.321051 0.542848 H\n0.703496 0.513584 0.649879 H\n0.673128 0.515935 0.981596 I\n0.144137 0.508852 0.029279 I\n0.669575 0.023076 0.506729 I\n0.309126 0.058427 0.394138 I\n0.817598 0.527227 0.522371 O\n0.915101 0.182945 0.522912 O\n0.337405 0.845355 0.443874 O\n0.730975 0.831011 0.407141 O\n0.380276 0.221591 0.598775 O\n0.837170 0.785558 0.904719 O\n0.940291 0.239231 0.111695 O\n0.873674 0.444171 0.820532 O\n0.225759 0.574864 0.191175 O\n0.340019 0.488335 0.484941 O\n0.458924 0.887160 0.746200 O\n0.255826 0.973613 0.200636 O\n0.496666 0.445835 0.890142 O\n0.945615 0.600836 0.122207 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"K",
"Mg",
"Mn",
"H",
"I",
"O"
],
"chemical_system": "H-I-K-Mg-Mn-O",
"density": 3.5930073734570147,
"density_atomic": 0.06299289455915201,
"volume": 412.7449640464657,
"volume_molar": 9.560031813342137,
"formula_full": "K2 Mg1 Mn1 H4 I4 O14",
"formula_reduced": "K2MgMnH4(I2O7)2",
"formula_anonymous": "ABC2D4E4F14",
"energy": -136.86698252,
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"energy_uncorrected": -125.58098252,
"band_gap": 2.021,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:19.286000Z",
"spacegroup": 1
},
{
"id": "mp-849539",
"created_at": "2022-09-04T14:41:22.257653Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n5.211291 0.000000 0.000000\n-2.287289 7.044003 0.000000\n-1.287847 -3.329343 10.094963\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.541671 0.619910 0.802732 Li\n0.943573 0.862701 0.699072 Li\n0.056427 0.137299 0.300928 Li\n0.458329 0.380090 0.197268 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.488299 0.048282 0.818176 P\n0.995970 0.450819 0.685261 P\n0.004030 0.549181 0.314739 P\n0.511701 0.951718 0.181824 P\n0.321833 0.304214 0.966395 H\n0.174202 0.184147 0.532388 H\n0.825798 0.815853 0.467612 H\n0.678167 0.695786 0.033605 H\n0.819780 0.701755 0.978101 O\n0.599223 0.272824 0.892503 O\n0.126025 0.476203 0.830777 O\n0.236305 0.939905 0.868834 O\n0.712299 0.950150 0.832067 O\n0.788298 0.559904 0.680961 O\n0.245894 0.545362 0.631614 O\n0.367976 0.004798 0.667398 O\n0.851031 0.223293 0.601464 O\n0.307892 0.183026 0.474924 O\n0.692108 0.816974 0.525076 O\n0.148969 0.776707 0.398536 O\n0.632024 0.995202 0.332602 O\n0.754106 0.454638 0.368386 O\n0.211702 0.440096 0.319039 O\n0.287701 0.049850 0.167933 O\n0.763695 0.060095 0.131166 O\n0.873975 0.523797 0.169223 O\n0.400777 0.727176 0.107497 O\n0.180220 0.298245 0.021899 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0804415988716545,
"density_atomic": 0.09714778701943373,
"volume": 370.56942936639877,
"volume_molar": 6.1989479583259195,
"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -264.74054496,
"energy_per_atom": -7.353904026666667,
"energy_above_hull": null,
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"energy_uncorrected": -244.26454496,
"band_gap": 0.2428999999999996,
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"total_magnetization": 9.9997885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.247000Z",
"spacegroup": 2
},
{
"id": "mp-1203870",
"created_at": "2022-09-04T14:41:22.665012Z",
"structure_string": "Co2 H24 C16 S4 N12 O4\n1.0\n-8.144524 0.000000 1.011068\n0.118254 0.000000 -9.624602\n0.000000 -10.379504 0.000000\nCo H C S N O\n2 24 16 4 12 4\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.770712 0.050793 0.710966 H\n0.270712 0.550793 0.789034 H\n0.229288 0.949207 0.289034 H\n0.729288 0.449207 0.210966 H\n0.907069 0.936147 0.648360 H\n0.407069 0.436147 0.851640 H\n0.092931 0.063853 0.351640 H\n0.592931 0.563853 0.148360 H\n0.974332 0.056381 0.777935 H\n0.474332 0.556381 0.722065 H\n0.025668 0.943619 0.222065 H\n0.525668 0.443619 0.277935 H\n0.948737 0.716800 0.967425 H\n0.448737 0.216800 0.532575 H\n0.051263 0.283200 0.032575 H\n0.551263 0.783200 0.467425 H\n0.064729 0.885091 0.926123 H\n0.564729 0.385091 0.573877 H\n0.935271 0.114909 0.073877 H\n0.435271 0.614909 0.426123 H\n0.019731 0.748062 0.805937 H\n0.519731 0.248062 0.694063 H\n0.980269 0.251938 0.194063 H\n0.480269 0.751938 0.305937 H\n0.641013 0.055238 0.293918 C\n0.141013 0.555238 0.206082 C\n0.358987 0.944762 0.706082 C\n0.858987 0.444762 0.793918 C\n0.810276 0.191644 0.432405 C\n0.310276 0.691644 0.067595 C\n0.189724 0.808356 0.567595 C\n0.689724 0.308356 0.932405 C\n0.869654 0.989446 0.734811 C\n0.369654 0.489446 0.765189 C\n0.130346 0.010554 0.265189 C\n0.630346 0.510554 0.234811 C\n0.975624 0.796914 0.892478 C\n0.475624 0.296914 0.607522 C\n0.024376 0.203086 0.107522 C\n0.524376 0.703086 0.392478 C\n0.785495 0.858353 0.849791 S\n0.285495 0.358353 0.650209 S\n0.214505 0.141647 0.150209 S\n0.714505 0.641647 0.349791 S\n0.565532 0.025212 0.199006 N\n0.065532 0.525212 0.300994 N\n0.434468 0.974788 0.800994 N\n0.934468 0.474788 0.699006 N\n0.898513 0.291029 0.467780 N\n0.398513 0.791029 0.032220 N\n0.101487 0.708971 0.532220 N\n0.601487 0.208971 0.967780 N\n0.716958 0.075907 0.403587 N\n0.216958 0.575907 0.096413 N\n0.283042 0.924093 0.596413 N\n0.783042 0.424093 0.903587 N\n0.740695 0.940066 0.968243 O\n0.240695 0.440066 0.531757 O\n0.259305 0.059934 0.031757 O\n0.759305 0.559934 0.468243 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.419712962146687,
"density_atomic": 0.07631844721881521,
"volume": 812.3855012699314,
"volume_molar": 7.8908061935978795,
"formula_full": "Co2 H24 C16 S4 N12 O4",
"formula_reduced": "CoH12C8S2(N3O)2",
"formula_anonymous": "AB2C2D6E8F12",
"energy": -389.34787148,
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"updated_at": "2021-11-28T01:35:10.989000Z",
"spacegroup": 14
},
{
"id": "mp-698397",
"created_at": "2022-09-04T14:48:22.770926Z",
"structure_string": "Sn1 H24 C6 N2 O2 F6\n1.0\n3.674242 7.452404 0.000000\n-3.674242 7.452404 0.000000\n0.000000 4.106027 7.173943\nSn H C N O F\n1 24 6 2 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.299413 0.299413 0.298567 H\n0.700587 0.700587 0.701433 H\n0.355512 0.570190 0.223549 H\n0.570190 0.355512 0.223549 H\n0.644488 0.429810 0.776451 H\n0.429810 0.644488 0.776451 H\n0.932955 0.507108 0.299862 H\n0.507108 0.932955 0.299862 H\n0.067045 0.492892 0.700138 H\n0.492892 0.067045 0.700138 H\n0.935896 0.270615 0.354969 H\n0.270615 0.935896 0.354969 H\n0.064104 0.729385 0.645031 H\n0.729385 0.064104 0.645031 H\n0.982820 0.318102 0.517686 H\n0.318102 0.982820 0.517686 H\n0.017180 0.681898 0.482314 H\n0.681898 0.017180 0.482314 H\n0.203127 0.446349 0.016514 H\n0.446349 0.203127 0.016514 H\n0.796873 0.553651 0.983486 H\n0.553651 0.796873 0.983486 H\n0.213114 0.213114 0.044035 H\n0.786886 0.786886 0.955965 H\n0.004355 0.340115 0.370044 C\n0.340115 0.004355 0.370044 C\n0.995645 0.659885 0.629956 C\n0.659885 0.995645 0.629956 C\n0.276490 0.276490 0.074791 C\n0.723510 0.723510 0.925209 C\n0.233657 0.233657 0.280922 N\n0.766343 0.766343 0.719078 N\n0.418787 0.418787 0.284494 O\n0.581213 0.581213 0.715506 O\n0.837435 0.223320 0.139833 F\n0.223320 0.837435 0.139833 F\n0.162565 0.776680 0.860167 F\n0.776680 0.162565 0.860167 F\n0.148536 0.148536 0.802452 F\n0.851464 0.851464 0.197548 F\n",
"nsites": 41,
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"elements": [
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"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sn",
"density": 1.6440317983371104,
"density_atomic": 0.10435945246070169,
"volume": 392.87289299873663,
"volume_molar": 5.770575274211733,
"formula_full": "Sn1 H24 C6 N2 O2 F6",
"formula_reduced": "SnH24C6N2(OF3)2",
"formula_anonymous": "AB2C2D6E6F24",
"energy": -214.77568466,
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"updated_at": "2021-11-28T01:39:04.374000Z",
"spacegroup": 12
},
{
"id": "mp-1233667",
"created_at": "2022-09-04T14:40:06.102890Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.818150 -0.021284 -0.015654\n4.394910 -7.562859 0.009137\n4.396070 -2.523900 -7.127462\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.871633 0.375448 0.377205 Mg\n0.032717 0.655168 0.654841 Ti\n0.431439 0.857187 0.856643 Ti\n0.261583 0.246780 0.245128 Ti\n0.993923 0.003679 0.002846 Fe\n0.473813 0.507957 0.507302 Fe\n0.605853 0.130631 0.131707 Co\n0.233774 0.255847 0.557994 P\n0.234398 0.951443 0.256454 P\n0.233805 0.559581 0.950464 P\n0.733903 0.463173 0.050074 P\n0.732884 0.049683 0.753174 P\n0.734930 0.752616 0.463492 P\n0.075833 0.130028 0.306671 O\n0.075567 0.489322 0.127325 O\n0.076012 0.306056 0.489168 O\n0.221763 0.093382 0.745310 O\n0.407384 0.202566 0.386538 O\n0.240512 0.419455 0.573703 O\n0.222658 0.940933 0.092759 O\n0.241470 0.764037 0.418822 O\n0.560178 0.608900 0.990948 O\n0.245190 0.574272 0.762057 O\n0.784978 0.266689 0.048614 O\n0.559655 0.990195 0.839085 O\n0.407290 0.000824 0.203256 O\n0.217676 0.747936 0.940292 O\n0.690348 0.457417 0.247751 O\n0.407351 0.390339 0.001218 O\n0.692649 0.245435 0.603773 O\n0.780025 0.046831 0.901818 O\n0.695480 0.602832 0.458548 O\n0.559833 0.839713 0.611064 O\n0.782751 0.901102 0.269133 O\n0.905122 0.663075 0.529360 O\n0.904905 0.528326 0.904601 O\n0.905084 0.902573 0.662289 O\n",
"nsites": 37,
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"elements": [
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],
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"density": 3.1786965853778284,
"density_atomic": 0.0779731284165828,
"volume": 474.5224508925961,
"volume_molar": 7.723354035284869,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -300.26473410999995,
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"updated_at": "2021-11-28T01:34:48.424000Z",
"spacegroup": 146
},
{
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{
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"id": "mp-1216219",
"created_at": "2022-09-04T14:41:31.329110Z",
"structure_string": "Zn3 Cr1 H80 S8 N8 O56\n1.0\n9.612933 0.000000 0.000000\n-4.659365 11.822484 0.000000\n-2.445614 -5.907944 12.514727\nZn Cr H S N O\n3 1 80 8 8 56\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Cr\n0.517698 0.186436 0.078614 H\n0.017761 0.686483 0.078623 H\n0.560836 0.392111 0.578517 H\n0.060979 0.892154 0.578592 H\n0.982239 0.313517 0.921377 H\n0.482302 0.813564 0.921386 H\n0.939021 0.107846 0.421408 H\n0.439164 0.607889 0.421483 H\n0.702717 0.273212 0.169513 H\n0.202912 0.773187 0.169430 H\n0.466563 0.396359 0.669547 H\n0.966580 0.896314 0.669557 H\n0.797088 0.226813 0.830570 H\n0.297283 0.726788 0.830487 H\n0.033420 0.103686 0.330443 H\n0.533437 0.603641 0.330453 H\n0.676939 0.408651 0.410390 H\n0.182016 0.909006 0.412036 H\n0.730002 0.503052 0.912030 H\n0.230034 0.003072 0.912030 H\n0.817984 0.090994 0.587964 H\n0.323061 0.591349 0.589610 H\n0.769966 0.996928 0.087970 H\n0.269998 0.496948 0.087970 H\n0.757516 0.521135 0.378551 H\n0.263257 0.021201 0.380399 H\n0.617195 0.359191 0.880413 H\n0.117229 0.859247 0.880421 H\n0.736743 0.978799 0.619601 H\n0.242484 0.478865 0.621449 H\n0.882771 0.140753 0.119579 H\n0.382805 0.640809 0.119587 H\n0.576454 0.146915 0.178100 H\n0.076474 0.646891 0.178082 H\n0.601497 0.531293 0.678127 H\n0.101577 0.031264 0.678143 H\n0.923526 0.353109 0.821918 H\n0.423546 0.853085 0.821900 H\n0.898423 0.968736 0.321857 H\n0.398503 0.468707 0.321873 H\n0.911066 0.312470 0.559399 H\n0.411824 0.813231 0.559155 H\n0.647664 0.745925 0.059037 H\n0.147698 0.245895 0.059041 H\n0.588176 0.186769 0.440845 H\n0.088934 0.687530 0.440601 H\n0.852302 0.754105 0.940959 H\n0.352336 0.254075 0.940963 H\n0.614555 0.847646 0.401525 H\n0.115535 0.345913 0.400073 H\n0.287009 0.553934 0.901581 H\n0.786930 0.053887 0.901581 H\n0.884465 0.654087 0.599927 H\n0.385445 0.152354 0.598475 H\n0.213070 0.946113 0.098419 H\n0.712991 0.446066 0.098419 H\n0.544594 0.274495 0.207627 H\n0.044037 0.774182 0.207358 H\n0.663009 0.433168 0.707306 H\n0.163077 0.933133 0.707284 H\n0.955963 0.225818 0.792642 H\n0.455406 0.725505 0.792373 H\n0.836923 0.066867 0.292716 H\n0.336991 0.566832 0.292694 H\n0.479478 0.838198 0.311462 H\n0.979656 0.336297 0.309828 H\n0.332180 0.473400 0.811454 H\n0.832082 0.973232 0.811453 H\n0.020344 0.663703 0.690172 H\n0.520522 0.161802 0.688538 H\n0.167918 0.026768 0.188547 H\n0.667820 0.526600 0.188546 H\n0.899357 0.422655 0.645859 H\n0.399875 0.923080 0.645262 H\n0.245328 0.222159 0.145222 H\n0.745284 0.722165 0.145195 H\n0.600125 0.076920 0.354738 H\n0.100643 0.577345 0.354141 H\n0.254716 0.277835 0.854805 H\n0.754672 0.777841 0.854778 H\n0.490755 0.905199 0.132322 S\n0.990707 0.405229 0.132353 S\n0.141462 0.227027 0.632325 S\n0.641698 0.727280 0.632309 S\n0.009293 0.594771 0.867647 S\n0.509245 0.094801 0.867678 S\n0.358302 0.272720 0.367691 S\n0.858538 0.772973 0.367675 S\n0.584571 0.220726 0.158573 N\n0.084702 0.720781 0.158607 N\n0.573935 0.437912 0.658633 N\n0.073974 0.937897 0.658662 N\n0.915298 0.279219 0.841393 N\n0.415429 0.779274 0.841427 N\n0.926026 0.062103 0.341338 N\n0.426065 0.562088 0.341367 N\n0.008800 0.343663 0.383750 O\n0.508274 0.846034 0.385524 O\n0.877265 0.039465 0.885507 O\n0.377280 0.539368 0.885586 O\n0.491726 0.153966 0.614476 O\n0.991200 0.656337 0.616250 O\n0.622720 0.460632 0.114414 O\n0.122735 0.960535 0.114493 O\n0.365060 0.918740 0.068384 O\n0.865191 0.418876 0.068438 O\n0.703337 0.649452 0.568080 O\n0.203100 0.149307 0.568076 O\n0.134809 0.581124 0.931562 O\n0.634940 0.081260 0.931616 O\n0.796900 0.850693 0.431924 O\n0.296663 0.350548 0.431920 O\n0.763411 0.448120 0.385389 O\n0.273450 0.951406 0.391854 O\n0.618525 0.440447 0.891763 O\n0.118540 0.940492 0.891808 O\n0.726550 0.048594 0.608146 O\n0.236589 0.551880 0.614611 O\n0.881460 0.059508 0.108192 O\n0.381475 0.559553 0.108237 O\n0.888147 0.384557 0.569114 O\n0.386454 0.884006 0.568294 O\n0.681635 0.684160 0.068381 O\n0.181612 0.184130 0.068394 O\n0.613546 0.115994 0.431706 O\n0.111853 0.615443 0.430886 O\n0.818388 0.815870 0.931606 O\n0.318365 0.315840 0.931619 O\n0.605810 0.029362 0.224416 O\n0.105755 0.529456 0.224634 O\n0.118025 0.194726 0.724358 O\n0.618795 0.695153 0.724417 O\n0.894245 0.470544 0.775366 O\n0.394190 0.970638 0.775584 O\n0.381205 0.304847 0.275583 O\n0.881975 0.805274 0.275642 O\n0.420738 0.811465 0.175329 O\n0.920794 0.311475 0.175279 O\n0.254484 0.363462 0.675430 O\n0.754560 0.863908 0.675259 O\n0.079206 0.688525 0.824721 O\n0.579262 0.188535 0.824671 O\n0.245440 0.136092 0.324741 O\n0.745516 0.636538 0.324570 O\n0.581899 0.863966 0.064054 O\n0.081961 0.364147 0.064125 O\n0.982437 0.200426 0.564249 O\n0.483001 0.700588 0.563988 O\n0.918039 0.635853 0.935875 O\n0.418101 0.136034 0.935946 O\n0.516999 0.299412 0.436012 O\n0.017563 0.799574 0.435751 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"Zn",
"Cr",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-S-Zn",
"density": 1.8603189774526925,
"density_atomic": 0.10968280988853732,
"volume": 1422.2830374106159,
"volume_molar": 5.490505546055816,
"formula_full": "Zn3 Cr1 H80 S8 N8 O56",
"formula_reduced": "Zn3CrH80S8(NO7)8",
"formula_anonymous": "AB3C8D8E56F80",
"energy": -864.01267921,
"energy_per_atom": -5.538542815448718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -820.6536792099998,
"band_gap": 2.8637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.160000Z",
"spacegroup": 2
}
]
}