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{
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"results": [
{
"id": "mp-42583",
"created_at": "2022-09-04T14:40:53.434398Z",
"structure_string": "Na8 Be1 Al4 Si7 Cl2 O24\n1.0\n8.986114 0.000000 0.000000\n0.000000 8.986114 0.000000\n0.000000 0.000000 9.036060\nNa Be Al Si Cl O\n8 1 4 7 2 24\ndirect\n0.186541 0.321460 0.066279 Na\n0.678540 0.186541 0.933721 Na\n0.321460 0.813459 0.933721 Na\n0.813459 0.678540 0.066279 Na\n0.702385 0.820324 0.560940 Na\n0.179676 0.702385 0.439060 Na\n0.820324 0.297615 0.439060 Na\n0.297615 0.179676 0.560940 Na\n0.000000 0.000000 0.500000 Be\n0.752094 0.499874 0.750336 Al\n0.500126 0.752094 0.249664 Al\n0.499874 0.247906 0.249664 Al\n0.247906 0.500126 0.750336 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.759035 0.996011 0.254814 Si\n0.240965 0.003989 0.254814 Si\n0.500000 0.500000 0.500000 Si\n0.996011 0.240965 0.745186 Si\n0.003989 0.759035 0.745186 Si\n0.500000 0.000000 0.753841 Cl\n0.000000 0.500000 0.246159 Cl\n0.355000 0.450285 0.903695 O\n0.043824 0.143712 0.898354 O\n0.854912 0.341401 0.800821 O\n0.145088 0.658599 0.800821 O\n0.645000 0.549715 0.903695 O\n0.956176 0.856288 0.898354 O\n0.549715 0.355000 0.096305 O\n0.143712 0.956176 0.101646 O\n0.856288 0.043824 0.101646 O\n0.450285 0.645000 0.096305 O\n0.658599 0.854912 0.199179 O\n0.857852 0.952923 0.395685 O\n0.549053 0.646175 0.403857 O\n0.341132 0.856902 0.290124 O\n0.658868 0.143098 0.290124 O\n0.341401 0.145088 0.199179 O\n0.142148 0.047077 0.395685 O\n0.450947 0.353825 0.403857 O\n0.047077 0.857852 0.604315 O\n0.646175 0.450947 0.596143 O\n0.952923 0.142148 0.604315 O\n0.353825 0.549053 0.596143 O\n0.143098 0.341132 0.709876 O\n0.856902 0.658868 0.709876 O\n",
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],
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"density": 2.1673107001216554,
"density_atomic": 0.06304271060772085,
"volume": 729.6640572172093,
"volume_molar": 9.552477521901585,
"formula_full": "Na8 Be1 Al4 Si7 Cl2 O24",
"formula_reduced": "Na8BeAl4Si7(ClO12)2",
"formula_anonymous": "AB2C4D7E8F24",
"energy": -327.38750299000003,
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"updated_at": "2021-11-28T01:34:59.900000Z",
"spacegroup": 81
},
{
"id": "mp-1222066",
"created_at": "2022-09-04T14:40:10.505032Z",
"structure_string": "Mg2 Ti8 Mn2 Zn2 Ni2 O24\n1.0\n5.126449 -0.001359 -0.000768\n2.562132 1.474965 4.712228\n2.567035 -16.288636 4.729830\nMg Ti Mn Zn Ni O\n2 8 2 2 2 24\ndirect\n0.532213 0.527457 0.410071 Mg\n0.532222 0.027454 0.910058 Mg\n0.713722 0.350315 0.214445 Ti\n0.713708 0.850315 0.714454 Ti\n0.220782 0.103728 0.463320 Ti\n0.220772 0.603710 0.963302 Ti\n0.784851 0.398499 0.034062 Ti\n0.784798 0.898577 0.534067 Ti\n0.281815 0.146473 0.288126 Ti\n0.281774 0.646495 0.788155 Ti\n0.461586 0.485228 0.590524 Mn\n0.461700 0.985020 0.090423 Mn\n0.040262 0.757840 0.161113 Zn\n0.040321 0.257844 0.661096 Zn\n0.974257 0.716119 0.337468 Ni\n0.974351 0.215981 0.837435 Ni\n0.508586 0.902271 0.359645 O\n0.508518 0.402311 0.859622 O\n0.992841 0.157200 0.109577 O\n0.992759 0.657222 0.609538 O\n0.036487 0.001878 0.264254 O\n0.036495 0.501888 0.764185 O\n0.540779 0.253033 0.009244 O\n0.540856 0.752980 0.509237 O\n0.065316 0.817164 0.442704 O\n0.065345 0.317115 0.942720 O\n0.561169 0.071048 0.197029 O\n0.561122 0.571207 0.696974 O\n0.993282 0.350192 0.391021 O\n0.993284 0.850188 0.890994 O\n0.492814 0.594439 0.140854 O\n0.492878 0.094461 0.640771 O\n0.464429 0.250755 0.486159 O\n0.464370 0.750766 0.986177 O\n0.957461 0.502881 0.238350 O\n0.957637 0.002790 0.738273 O\n0.433617 0.436973 0.306624 O\n0.433665 0.936980 0.806581 O\n0.943563 0.676554 0.055695 O\n0.943597 0.176652 0.555654 O\n",
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],
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"volume": 429.28333128254974,
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"formula_full": "Mg2 Ti8 Mn2 Zn2 Ni2 O24",
"formula_reduced": "MgTi4MnZnNiO12",
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"spacegroup": 1
},
{
"id": "mp-561165",
"created_at": "2022-09-04T14:42:47.733050Z",
"structure_string": "V6 Bi12 O30\n1.0\n7.663296 -8.263186 0.000000\n7.663296 8.263186 0.000000\n0.000000 0.000000 5.469955\nV Bi O\n6 12 30\ndirect\n0.583076 0.917276 0.750000 V\n0.416924 0.082724 0.250000 V\n0.917276 0.583076 0.750000 V\n0.082724 0.416924 0.250000 V\n0.266253 0.266253 0.750000 V\n0.733747 0.733747 0.250000 V\n0.424244 0.749202 0.250000 Bi\n0.575756 0.250798 0.750000 Bi\n0.749202 0.424244 0.250000 Bi\n0.250798 0.575756 0.750000 Bi\n0.759005 0.085106 0.250000 Bi\n0.240995 0.914894 0.750000 Bi\n0.085106 0.759005 0.250000 Bi\n0.914894 0.240995 0.750000 Bi\n0.085685 0.085685 0.250000 Bi\n0.914315 0.914315 0.750000 Bi\n0.402024 0.402024 0.250000 Bi\n0.597976 0.597976 0.750000 Bi\n0.920693 0.079307 0.500000 O\n0.079307 0.920693 0.000000 O\n0.079307 0.920693 0.500000 O\n0.920693 0.079307 0.000000 O\n0.409509 0.590491 0.500000 O\n0.590491 0.409509 0.000000 O\n0.590491 0.409509 0.500000 O\n0.409509 0.590491 0.000000 O\n0.758123 0.241877 0.500000 O\n0.241877 0.758123 0.000000 O\n0.241877 0.758123 0.500000 O\n0.758123 0.241877 0.000000 O\n0.388994 0.222525 0.501382 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.611006 0.777475 0.498618 O\n0.388994 0.222525 0.998618 O\n0.777475 0.611006 0.001382 O\n0.222525 0.388994 0.501382 O\n0.845330 0.845330 0.250000 O\n0.154670 0.154670 0.750000 O\n0.993804 0.718652 0.750000 O\n0.006196 0.281348 0.250000 O\n0.718652 0.993804 0.750000 O\n0.281348 0.006196 0.250000 O\n0.222525 0.388994 0.998618 O\n0.777475 0.611006 0.498618 O\n0.611006 0.777475 0.001382 O\n",
"nsites": 48,
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"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 7.894345801889443,
"density_atomic": 0.06928901041560433,
"volume": 692.7505489267327,
"volume_molar": 8.69133607750844,
"formula_full": "V6 Bi12 O30",
"formula_reduced": "VBi2O5",
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"energy": -340.48861594,
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"updated_at": "2021-11-28T01:36:07.724000Z",
"spacegroup": 63
},
{
"id": "mp-1044096",
"created_at": "2022-09-04T14:43:02.148448Z",
"structure_string": "Ti4 Zn4 P8 O28\n1.0\n8.674002 0.000000 0.000000\n0.000000 7.045995 0.000000\n0.000000 3.630948 8.449993\nTi Zn P O\n4 4 8 28\ndirect\n0.069027 0.220440 0.401396 Ti\n0.930973 0.779560 0.598604 Ti\n0.569027 0.779560 0.098604 Ti\n0.430973 0.220440 0.901396 Ti\n0.942755 0.696987 0.183676 Zn\n0.442755 0.303013 0.316324 Zn\n0.557245 0.696987 0.683676 Zn\n0.057245 0.303013 0.816324 Zn\n0.738300 0.063034 0.752113 P\n0.222855 0.527885 0.034294 P\n0.761700 0.063034 0.252113 P\n0.277145 0.527885 0.534294 P\n0.238300 0.936966 0.747887 P\n0.722855 0.472115 0.465706 P\n0.777145 0.472115 0.965706 P\n0.261700 0.936966 0.247887 P\n0.175165 0.746872 0.901786 O\n0.608667 0.112818 0.306169 O\n0.891333 0.112818 0.806169 O\n0.381642 0.549755 0.101938 O\n0.824835 0.253128 0.098214 O\n0.107980 0.974196 0.626552 O\n0.618358 0.450245 0.898062 O\n0.091906 0.482198 0.156864 O\n0.271568 0.372701 0.453772 O\n0.892020 0.025804 0.373448 O\n0.392020 0.974196 0.126552 O\n0.757435 0.882420 0.196698 O\n0.257435 0.117580 0.303302 O\n0.324835 0.746872 0.401786 O\n0.607980 0.025804 0.873448 O\n0.108667 0.887182 0.193831 O\n0.242565 0.117580 0.803302 O\n0.908094 0.517802 0.843136 O\n0.228432 0.372701 0.953772 O\n0.771568 0.627299 0.046228 O\n0.881642 0.450245 0.398062 O\n0.408094 0.482198 0.656864 O\n0.591906 0.517802 0.343136 O\n0.391333 0.887182 0.693831 O\n0.742565 0.882420 0.696698 O\n0.118358 0.549755 0.601938 O\n0.728432 0.627299 0.546228 O\n0.675165 0.253128 0.598214 O\n",
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"formula_full": "Ti4 Zn4 P8 O28",
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"spacegroup": 14
},
{
"id": "mp-677431",
"created_at": "2022-09-04T14:43:58.127432Z",
"structure_string": "Na6 Sr2 Ti2 Nb6 O24\n1.0\n8.013934 0.000000 0.000000\n0.000000 7.926162 0.000000\n0.000000 7.904207 7.928402\nNa Sr Ti Nb O\n6 2 2 6 24\ndirect\n0.236336 0.000000 0.750000 Na\n0.232155 0.500000 0.250000 Na\n0.767525 0.500000 0.250000 Na\n0.232475 0.500000 0.750000 Na\n0.767845 0.500000 0.750000 Na\n0.763664 0.000000 0.250000 Na\n0.761367 0.000000 0.750000 Sr\n0.238633 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.002222 0.727221 0.024593 O\n0.002222 0.272779 0.475407 O\n0.491841 0.796666 0.952637 O\n0.004582 0.780672 0.748073 O\n0.499275 0.293166 0.249380 O\n0.749022 0.518080 0.992499 O\n0.750454 0.002982 0.507074 O\n0.250978 0.481920 0.007501 O\n0.249546 0.997018 0.492926 O\n0.500725 0.706834 0.750620 O\n0.995418 0.219328 0.251927 O\n0.997778 0.272779 0.975407 O\n0.508159 0.203334 0.047363 O\n0.997778 0.727221 0.524593 O\n0.508159 0.796666 0.452637 O\n0.995418 0.780672 0.248073 O\n0.500725 0.293166 0.749380 O\n0.249546 0.002982 0.007074 O\n0.250978 0.518080 0.492499 O\n0.750454 0.997018 0.992926 O\n0.749022 0.481920 0.507501 O\n0.499275 0.706834 0.250620 O\n0.004582 0.219328 0.751927 O\n0.491841 0.203334 0.547363 O\n",
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],
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"volume": 503.61002684742465,
"volume_molar": 7.582026174556426,
"formula_full": "Na6 Sr2 Ti2 Nb6 O24",
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"spacegroup": 13
},
{
"id": "mp-24182",
"created_at": "2022-09-04T14:44:04.823257Z",
"structure_string": "Rb4 Zn2 H24 Se4 O28\n1.0\n12.808541 0.000000 0.000000\n0.000000 6.456038 0.000000\n0.000000 2.393363 9.106209\nRb Zn H Se O\n4 2 24 4 28\ndirect\n0.346348 0.656203 0.133579 Rb\n0.846348 0.343797 0.366421 Rb\n0.653652 0.343797 0.866421 Rb\n0.153652 0.656203 0.633579 Rb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.638349 0.676378 0.528354 H\n0.138349 0.323622 0.971646 H\n0.361651 0.323622 0.471646 H\n0.861651 0.676378 0.028354 H\n0.557771 0.665824 0.402550 H\n0.057771 0.334176 0.097450 H\n0.404190 0.071438 0.230105 H\n0.904190 0.928562 0.269895 H\n0.595810 0.928562 0.769895 H\n0.095810 0.071438 0.730105 H\n0.372600 0.902801 0.741451 H\n0.872600 0.097199 0.758549 H\n0.627400 0.097199 0.258549 H\n0.127400 0.902801 0.241451 H\n0.409326 0.682025 0.706667 H\n0.909326 0.317975 0.793333 H\n0.590674 0.317975 0.293333 H\n0.090674 0.682025 0.206667 H\n0.816593 0.998866 0.147420 H\n0.316593 0.001134 0.352580 H\n0.942229 0.665824 0.902550 H\n0.442229 0.334176 0.597450 H\n0.683407 0.998866 0.647420 H\n0.183407 0.001134 0.852580 H\n0.140163 0.266968 0.403577 Se\n0.640163 0.733032 0.096423 Se\n0.359837 0.266968 0.903577 Se\n0.859837 0.733032 0.596423 Se\n0.612388 0.167560 0.338625 O\n0.887612 0.167560 0.838625 O\n0.109762 0.972980 0.828780 O\n0.609762 0.027020 0.671220 O\n0.890238 0.027020 0.171220 O\n0.390238 0.972980 0.328780 O\n0.935858 0.706888 0.997212 O\n0.112388 0.832440 0.161375 O\n0.064142 0.293112 0.002788 O\n0.564142 0.706888 0.497212 O\n0.318224 0.033531 0.874142 O\n0.818224 0.966469 0.625858 O\n0.681776 0.966469 0.125858 O\n0.181776 0.033531 0.374142 O\n0.435422 0.400109 0.763826 O\n0.935422 0.599891 0.736174 O\n0.564578 0.599891 0.236174 O\n0.064578 0.400109 0.263826 O\n0.430428 0.224773 0.057498 O\n0.930428 0.775227 0.442502 O\n0.569572 0.775227 0.942502 O\n0.069572 0.224773 0.557498 O\n0.435858 0.293112 0.502788 O\n0.756842 0.577024 0.585764 O\n0.743158 0.577024 0.085764 O\n0.243158 0.422976 0.414236 O\n0.387612 0.832440 0.661375 O\n0.256842 0.422976 0.914236 O\n",
"nsites": 62,
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],
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"density": 2.7800878229131993,
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"volume": 753.014526808932,
"volume_molar": 7.314128185109972,
"formula_full": "Rb4 Zn2 H24 Se4 O28",
"formula_reduced": "Rb2ZnH12(SeO7)2",
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"spacegroup": 14
},
{
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"id": "mp-1210715",
"created_at": "2022-09-04T14:45:35.288674Z",
"structure_string": "Mn4 Pb4 S8 O32\n1.0\n6.858977 0.000000 0.000000\n0.000000 6.858977 0.000000\n0.000000 0.000000 13.990216\nMn Pb S O\n4 4 8 32\ndirect\n0.166360 0.166360 0.000000 Mn\n0.833640 0.833640 0.500000 Mn\n0.333640 0.666360 0.250000 Mn\n0.666360 0.333640 0.750000 Mn\n0.749701 0.749701 0.000000 Pb\n0.250299 0.250299 0.500000 Pb\n0.750299 0.249701 0.250000 Pb\n0.249701 0.750299 0.750000 Pb\n0.246623 0.173775 0.242901 S\n0.753377 0.826225 0.742901 S\n0.326225 0.746623 0.492901 S\n0.253377 0.673775 0.007099 S\n0.673775 0.253377 0.992901 S\n0.746623 0.326225 0.507099 S\n0.173775 0.246623 0.757099 S\n0.826225 0.753377 0.257099 S\n0.115477 0.207493 0.326272 O\n0.884523 0.792507 0.826272 O\n0.292507 0.615477 0.576272 O\n0.384523 0.707493 0.923728 O\n0.707493 0.384523 0.076272 O\n0.615477 0.292507 0.423728 O\n0.207493 0.115477 0.673728 O\n0.792507 0.884523 0.173728 O\n0.124007 0.170821 0.155127 O\n0.875993 0.829179 0.655127 O\n0.329179 0.624007 0.405127 O\n0.375993 0.670821 0.094873 O\n0.670821 0.375993 0.905127 O\n0.624007 0.329179 0.594873 O\n0.170821 0.124007 0.844873 O\n0.829179 0.875993 0.344873 O\n0.490885 0.139766 0.004398 O\n0.509115 0.860234 0.504398 O\n0.360234 0.990885 0.254398 O\n0.009115 0.639766 0.245602 O\n0.639766 0.009115 0.754398 O\n0.990885 0.360234 0.745602 O\n0.139766 0.490885 0.995602 O\n0.860234 0.509115 0.495602 O\n0.389166 0.339769 0.237091 O\n0.610834 0.660231 0.737091 O\n0.160231 0.889166 0.487091 O\n0.110834 0.839769 0.012909 O\n0.839769 0.110834 0.987091 O\n0.889166 0.160231 0.512909 O\n0.339769 0.389166 0.762909 O\n0.660231 0.610834 0.262909 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Mn",
"Pb",
"S",
"O"
],
"chemical_system": "Mn-O-Pb-S",
"density": 4.584305746562842,
"density_atomic": 0.07292864163523201,
"volume": 658.1776229986859,
"volume_molar": 8.257579772458959,
"formula_full": "Mn4 Pb4 S8 O32",
"formula_reduced": "MnPb(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -338.41721345,
"energy_per_atom": -7.050358613541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.76121345,
"band_gap": 3.434,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.545000Z",
"spacegroup": 92
}
]
}