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{
"id": "mp-1204300",
"created_at": "2022-09-04T14:45:59.269577Z",
"structure_string": "Na4 Ca4 Al12 Si18 H32 O76\n1.0\n-0.000000 -0.000000 6.604197\n9.329241 -0.000000 3.302099\n-0.000000 28.658410 3.302099\nNa Ca Al Si H O\n4 4 12 18 32 76\ndirect\n0.174490 0.433130 0.977979 Na\n0.585599 0.566870 0.022021 Na\n0.357620 0.066870 0.477979 Na\n0.902469 0.933130 0.522021 Na\n0.228516 0.954851 0.845525 Ca\n0.028892 0.045149 0.154475 Ca\n0.933367 0.545149 0.345525 Ca\n0.824041 0.454851 0.654475 Ca\n0.353607 0.074841 0.939610 Al\n0.368059 0.925159 0.060390 Al\n0.178448 0.425159 0.439610 Al\n0.043218 0.574841 0.560390 Al\n0.552005 0.402061 0.775781 Al\n0.729847 0.597939 0.224219 Al\n0.704066 0.097939 0.275781 Al\n0.077786 0.902061 0.724219 Al\n0.406942 0.573143 0.895453 Al\n0.875538 0.426857 0.104547 Al\n0.730085 0.926857 0.395453 Al\n0.052395 0.073143 0.604547 Al\n0.748565 0.000000 1.000000 Si\n0.498565 0.500000 0.500000 Si\n0.853132 0.509487 0.836206 Si\n0.198826 0.490513 0.163794 Si\n0.112620 0.990513 0.336206 Si\n0.439339 0.009487 0.663794 Si\n0.229950 0.810927 0.970954 Si\n0.011831 0.189073 0.029046 Si\n0.790877 0.689073 0.470954 Si\n0.950904 0.310927 0.529046 Si\n0.161634 0.674283 0.805840 Si\n0.641756 0.325717 0.194160 Si\n0.585917 0.825717 0.305840 Si\n0.717473 0.174283 0.694160 Si\n0.315353 0.304974 0.860659 Si\n0.480986 0.695026 0.139341 Si\n0.370327 0.195026 0.360659 Si\n0.926012 0.804974 0.639341 Si\n0.777221 0.056868 0.900643 H\n0.734731 0.943132 0.099357 H\n0.584088 0.443132 0.400643 H\n0.427863 0.556868 0.599357 H\n0.758644 0.131728 0.851182 H\n0.741554 0.868272 0.148818 H\n0.640372 0.368272 0.351182 H\n0.359826 0.631728 0.648818 H\n0.707832 0.810613 0.812324 H\n0.330770 0.189387 0.187676 H\n0.268445 0.689387 0.312324 H\n0.270157 0.310613 0.687676 H\n0.638121 0.958418 0.785993 H\n0.382532 0.041582 0.214007 H\n0.346539 0.541582 0.285993 H\n0.174114 0.458418 0.714007 H\n0.790448 0.591205 0.932244 H\n0.313897 0.408795 0.067756 H\n0.131653 0.908795 0.432244 H\n0.472692 0.091205 0.567756 H\n0.862348 0.695699 0.962565 H\n0.520613 0.304301 0.037435 H\n0.308047 0.804301 0.462565 H\n0.574913 0.195699 0.537435 H\n0.084623 0.234140 0.792060 H\n0.110823 0.765860 0.207940 H\n0.068763 0.265860 0.292060 H\n0.626683 0.734140 0.707940 H\n0.195086 0.107601 0.754353 H\n0.057039 0.892399 0.245647 H\n0.052686 0.392399 0.254353 H\n0.699438 0.607601 0.745647 H\n0.688079 0.543759 0.884301 O\n0.116139 0.456241 0.115699 O\n0.981838 0.956241 0.384301 O\n0.322380 0.043759 0.615699 O\n0.740092 0.476995 0.793003 O\n0.010089 0.523005 0.206997 O\n0.967086 0.023005 0.293003 O\n0.283094 0.976995 0.706997 O\n0.618490 0.036701 0.954002 O\n0.609193 0.963299 0.045998 O\n0.405191 0.463299 0.454002 O\n0.322492 0.536701 0.545998 O\n0.326073 0.150141 0.883879 O\n0.360092 0.849859 0.116121 O\n0.226213 0.349859 0.383879 O\n0.959951 0.650141 0.616121 O\n0.115073 0.829777 0.780529 O\n0.725379 0.170223 0.219471 O\n0.694849 0.670223 0.280529 O\n0.645602 0.329777 0.719471 O\n0.313363 0.647181 0.951635 O\n0.912179 0.352819 0.048365 O\n0.710544 0.852819 0.451635 O\n0.014998 0.147181 0.548365 O\n0.273236 0.692722 0.852518 O\n0.818476 0.307278 0.147482 O\n0.715958 0.807278 0.352518 O\n0.875754 0.192722 0.647482 O\n0.507720 0.278324 0.817821 O\n0.603864 0.721676 0.182179 O\n0.536043 0.221676 0.317821 O\n0.075541 0.778324 0.682179 O\n0.179217 0.187141 0.983005 O\n0.349363 0.812859 0.016995 O\n0.116358 0.312859 0.483005 O\n0.912221 0.687141 0.516995 O\n0.282273 0.920224 0.930587 O\n0.133084 0.079776 0.069413 O\n0.952497 0.579776 0.430587 O\n0.962860 0.420224 0.569413 O\n0.303650 0.540445 0.772868 O\n0.616964 0.459555 0.227132 O\n0.594096 0.959555 0.272868 O\n0.826519 0.040445 0.727132 O\n0.339133 0.414845 0.899056 O\n0.653034 0.585155 0.100944 O\n0.503978 0.085155 0.399056 O\n0.988189 0.914845 0.600944 O\n0.072383 0.373440 0.842336 O\n0.288158 0.626560 0.157664 O\n0.195823 0.126560 0.342336 O\n0.664718 0.873440 0.657664 O\n0.923293 0.654020 0.823246 O\n0.400559 0.345980 0.176754 O\n0.327313 0.845980 0.323246 O\n0.496539 0.154020 0.676754 O\n0.965619 0.859989 0.985829 O\n0.811437 0.140011 0.014171 O\n0.575608 0.640011 0.485829 O\n0.701448 0.359989 0.514171 O\n0.861643 0.066750 0.870797 O\n0.799190 0.933250 0.129203 O\n0.678393 0.433250 0.370797 O\n0.482440 0.566750 0.629203 O\n0.580628 0.892523 0.804974 O\n0.278124 0.107477 0.195026 O\n0.223150 0.607477 0.304974 O\n0.135601 0.392523 0.695026 O\n0.840698 0.602469 0.962774 O\n0.405941 0.397531 0.037226 O\n0.193167 0.897531 0.462774 O\n0.553472 0.102469 0.537226 O\n0.143340 0.130654 0.787529 O\n0.061524 0.869346 0.212471 O\n0.023994 0.369346 0.287529 O\n0.680870 0.630654 0.712471 O\n",
"nsites": 146,
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"elements": [
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"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-Na-O-Si",
"density": 2.1910321970855757,
"density_atomic": 0.08268646632058012,
"volume": 1765.706124554286,
"volume_molar": 7.283103303328768,
"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
"formula_reduced": "Na2Ca2Al6Si9(H8O19)2",
"formula_anonymous": "A2B2C6D9E16F38",
"energy": -1027.10251141,
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"updated_at": "2021-11-28T01:37:14.938000Z",
"spacegroup": 43
},
{
"id": "mp-745107",
"created_at": "2022-09-04T14:46:03.330077Z",
"structure_string": "Ca4 Mn2 Al4 Si6 H2 O26\n1.0\n5.763042 0.000000 0.000000\n0.000000 8.945599 0.000000\n0.000000 4.419241 9.245752\nCa Mn Al Si H O\n4 2 4 6 2 26\ndirect\n0.250000 0.246212 0.153211 Ca\n0.750000 0.753788 0.846789 Ca\n0.250000 0.402700 0.427443 Ca\n0.750000 0.597300 0.572557 Ca\n0.750000 0.703858 0.220751 Mn\n0.250000 0.296142 0.779249 Mn\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.250000 0.660998 0.045199 Si\n0.750000 0.339002 0.954801 Si\n0.750000 0.315375 0.273874 Si\n0.250000 0.684625 0.726126 Si\n0.250000 0.813397 0.319696 Si\n0.750000 0.186603 0.680304 Si\n0.750000 0.940837 0.330232 H\n0.250000 0.059163 0.669768 H\n0.490211 0.770644 0.031979 O\n0.990211 0.229356 0.968021 O\n0.509789 0.229356 0.968021 O\n0.009789 0.770644 0.031979 O\n0.478114 0.691896 0.358317 O\n0.978114 0.308104 0.641683 O\n0.521886 0.308104 0.641683 O\n0.021886 0.691896 0.358317 O\n0.517292 0.202182 0.335332 O\n0.017292 0.797818 0.664668 O\n0.482708 0.797818 0.664668 O\n0.982708 0.202182 0.335332 O\n0.750000 0.940709 0.131134 O\n0.250000 0.059291 0.868866 O\n0.250000 0.955196 0.145028 O\n0.750000 0.044804 0.854972 O\n0.250000 0.931410 0.408245 O\n0.750000 0.068590 0.591755 O\n0.250000 0.488177 0.184557 O\n0.750000 0.511823 0.815443 O\n0.750000 0.469567 0.316989 O\n0.250000 0.530433 0.683011 O\n0.750000 0.385459 0.095413 O\n0.250000 0.614541 0.904587 O\n0.750000 0.911965 0.434280 O\n0.250000 0.088035 0.565720 O\n",
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"elements": [
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"volume": 476.65422964849034,
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"formula_full": "Ca4 Mn2 Al4 Si6 H2 O26",
"formula_reduced": "Ca2MnAl2Si3HO13",
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"updated_at": "2021-11-28T01:37:20.869000Z",
"spacegroup": 11
},
{
"id": "mp-558297",
"created_at": "2022-09-04T14:45:37.939525Z",
"structure_string": "Na4 Ce4 Ti2 Si2 C4 O24\n1.0\n5.068863 0.000000 0.000000\n2.511670 7.196002 0.000000\n2.488930 1.978354 13.688592\nNa Ce Ti Si C O\n4 4 2 2 4 24\ndirect\n0.825575 0.862351 0.473491 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.174425 0.137649 0.526509 Na\n0.405299 0.343016 0.782729 Ce\n0.308518 0.219040 0.217866 Ce\n0.691482 0.780960 0.782134 Ce\n0.594701 0.656984 0.217271 Ce\n0.197956 0.604194 0.999688 Ti\n0.802044 0.395806 0.000312 Ti\n0.907561 0.961295 0.141615 Si\n0.092439 0.038705 0.858385 Si\n0.238215 0.792164 0.647585 C\n0.761785 0.207836 0.352415 C\n0.939090 0.398823 0.653660 C\n0.060910 0.601177 0.346340 C\n0.221912 0.956786 0.156963 O\n0.303260 0.066705 0.756272 O\n0.463137 0.809429 0.594531 O\n0.133976 0.543504 0.259777 O\n0.821608 0.599319 0.393012 O\n0.279444 0.837668 0.916306 O\n0.767140 0.334384 0.623850 O\n0.093880 0.208704 0.916145 O\n0.536863 0.190571 0.405469 O\n0.501253 0.447066 0.918351 O\n0.778088 0.043214 0.843037 O\n0.254176 0.693403 0.736099 O\n0.010696 0.129188 0.378966 O\n0.072700 0.401696 0.082443 O\n0.989304 0.870812 0.621034 O\n0.927300 0.598304 0.917557 O\n0.745824 0.306597 0.263901 O\n0.866024 0.456496 0.740223 O\n0.720556 0.162332 0.083694 O\n0.178392 0.400681 0.606988 O\n0.696740 0.933295 0.243728 O\n0.906120 0.791296 0.083855 O\n0.498747 0.552934 0.081649 O\n0.232860 0.665616 0.376150 O\n",
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"density": 4.111802042495023,
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"formula_full": "Na4 Ce4 Ti2 Si2 C4 O24",
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"updated_at": "2021-11-28T01:37:06.373000Z",
"spacegroup": 2
},
{
"id": "mp-728733",
"created_at": "2022-09-04T14:45:36.212933Z",
"structure_string": "Co2 H36 C8 N16 Cl8 O8\n1.0\n11.411476 0.000000 0.000000\n0.000000 6.501369 0.000000\n0.000000 3.761606 11.332814\nCo H C N Cl O\n2 36 8 16 8 8\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.788610 0.217029 0.494476 H\n0.711390 0.217029 0.994476 H\n0.211390 0.782971 0.505524 H\n0.288610 0.782971 0.005524 H\n0.895384 0.363135 0.503203 H\n0.604616 0.363135 0.003203 H\n0.104616 0.636865 0.496797 H\n0.395384 0.636865 0.996797 H\n0.709593 0.205165 0.788498 H\n0.790407 0.205165 0.288498 H\n0.290407 0.794835 0.211502 H\n0.209593 0.794835 0.711502 H\n0.823900 0.182831 0.692529 H\n0.676100 0.182831 0.192529 H\n0.176100 0.817169 0.307471 H\n0.323900 0.817169 0.807471 H\n0.006718 0.168282 0.742113 H\n0.493282 0.168282 0.242113 H\n0.993282 0.831718 0.257887 H\n0.506718 0.831718 0.757887 H\n0.267940 0.263535 0.861628 H\n0.232060 0.263535 0.361628 H\n0.732060 0.736465 0.138372 H\n0.767940 0.736465 0.638372 H\n0.193175 0.224989 0.739242 H\n0.306825 0.224989 0.239242 H\n0.806825 0.775011 0.260758 H\n0.693175 0.775011 0.760758 H\n0.157333 0.315317 0.014443 H\n0.342667 0.315317 0.514443 H\n0.842667 0.684683 0.985557 H\n0.657333 0.684683 0.485557 H\n0.000332 0.294530 0.009072 H\n0.499668 0.294530 0.509072 H\n0.999668 0.705470 0.990928 H\n0.500332 0.705470 0.490928 H\n0.875229 0.227432 0.848825 C\n0.624771 0.227432 0.348825 C\n0.124771 0.772568 0.151175 C\n0.375229 0.772568 0.651175 C\n0.089211 0.251950 0.872085 C\n0.410789 0.251950 0.372085 C\n0.910789 0.748050 0.127915 C\n0.589211 0.748050 0.627915 C\n0.797355 0.201384 0.771109 N\n0.702645 0.201384 0.271109 N\n0.202645 0.798616 0.228891 N\n0.297355 0.798616 0.728891 N\n0.991626 0.215353 0.815340 N\n0.508374 0.215353 0.315340 N\n0.008374 0.784647 0.184660 N\n0.491626 0.784647 0.684660 N\n0.191866 0.238895 0.822298 N\n0.308134 0.238895 0.322298 N\n0.808134 0.761105 0.177702 N\n0.691866 0.761105 0.677702 N\n0.081468 0.296391 0.973097 N\n0.418532 0.296391 0.473097 N\n0.918532 0.703609 0.026903 N\n0.581468 0.703609 0.526903 N\n0.999333 0.796439 0.704676 Cl\n0.500667 0.796439 0.204676 Cl\n0.000667 0.203561 0.295324 Cl\n0.499333 0.203561 0.795324 Cl\n0.138049 0.270658 0.544930 Cl\n0.361951 0.270658 0.044930 Cl\n0.861951 0.729342 0.455070 Cl\n0.638049 0.729342 0.955070 Cl\n0.868037 0.211155 0.531922 O\n0.631963 0.211155 0.031922 O\n0.131963 0.788845 0.468078 O\n0.368037 0.788845 0.968078 O\n0.849657 0.258143 0.944955 O\n0.650343 0.258143 0.444955 O\n0.150343 0.741857 0.055045 O\n0.349657 0.741857 0.555045 O\n",
"nsites": 78,
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"elements": [
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"N",
"Cl",
"O"
],
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"density_atomic": 0.0927705656027807,
"volume": 840.7839220682948,
"volume_molar": 6.491434778769413,
"formula_full": "Co2 H36 C8 N16 Cl8 O8",
"formula_reduced": "CoH18C4N8(ClO)4",
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"energy": -459.78194364,
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"updated_at": "2021-11-28T01:37:11.970000Z",
"spacegroup": 14
},
{
"id": "mp-1370243",
"created_at": "2022-09-04T14:45:36.834744Z",
"structure_string": "Mg1 Ti4 Mn1 Zn1 Ni1 O12\n1.0\n5.121593 0.000000 0.000000\n-2.556574 4.928930 0.000000\n-0.001429 -2.655998 8.473112\nMg Ti Mn Zn Ni O\n1 4 1 1 1 12\ndirect\n0.532463 0.884519 0.179989 Mg\n0.714723 0.864263 0.570720 Ti\n0.219680 0.360066 0.073967 Ti\n0.783426 0.635616 0.931299 Ti\n0.282503 0.140793 0.424074 Ti\n0.462453 0.106045 0.819574 Mn\n0.039867 0.401682 0.677665 Zn\n0.972837 0.619889 0.324670 Ni\n0.508801 0.457549 0.281365 O\n0.994226 0.952191 0.780868 O\n0.036536 0.262132 0.472236 O\n0.540528 0.756946 0.981301 O\n0.064687 0.625702 0.114116 O\n0.562414 0.125650 0.606331 O\n0.993090 0.040477 0.218403 O\n0.492536 0.546549 0.717771 O\n0.463811 0.236134 0.027586 O\n0.959101 0.735582 0.523016 O\n0.433688 0.870013 0.386632 O\n0.942630 0.378200 0.888420 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Mg1 Ti4 Mn1 Zn1 Ni1 O12",
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"total_magnetization": 1.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.852000Z",
"spacegroup": 1
},
{
"id": "mp-863023",
"created_at": "2022-09-04T14:45:25.084214Z",
"structure_string": "Rb2 Zn2 H4 Se4 Cl2 O12\n1.0\n6.107845 0.000000 0.000000\n0.000000 6.536718 0.000000\n0.000000 2.494960 10.660308\nRb Zn H Se Cl O\n2 2 4 4 2 12\ndirect\n0.835052 0.000000 0.250000 Rb\n0.164948 0.000000 0.750000 Rb\n0.433518 0.500000 0.250000 Zn\n0.566482 0.500000 0.750000 Zn\n0.338628 0.932218 0.089994 H\n0.338628 0.067782 0.410006 H\n0.661372 0.932218 0.589994 H\n0.661372 0.067782 0.910006 H\n0.312153 0.296782 0.010029 Se\n0.312153 0.703218 0.489971 Se\n0.687847 0.296782 0.510029 Se\n0.687847 0.703218 0.989971 Se\n0.055717 0.500000 0.250000 Cl\n0.944283 0.500000 0.750000 Cl\n0.212864 0.036353 0.076337 O\n0.515256 0.320027 0.114174 O\n0.543389 0.757355 0.115689 O\n0.543389 0.242645 0.384311 O\n0.515256 0.679973 0.385826 O\n0.212864 0.963647 0.423663 O\n0.787136 0.036353 0.576337 O\n0.484744 0.320027 0.614174 O\n0.456611 0.757355 0.615689 O\n0.456611 0.242645 0.884311 O\n0.484744 0.679973 0.885826 O\n0.787136 0.963647 0.923663 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Rb",
"Zn",
"H",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Rb-Se-Zn",
"density": 3.4509708255175218,
"density_atomic": 0.061087990406576025,
"volume": 425.6155723400772,
"volume_molar": 9.858141870307335,
"formula_full": "Rb2 Zn2 H4 Se4 Cl2 O12",
"formula_reduced": "RbZnH2Se2ClO6",
"formula_anonymous": "ABCD2E2F6",
"energy": -134.20234446,
"energy_per_atom": -5.161628633076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.73034446,
"band_gap": 4.3256,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.764000Z",
"spacegroup": 13
}
]
}