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{
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"results": [
{
"id": "mp-1221186",
"created_at": "2022-09-04T14:43:50.232213Z",
"structure_string": "Na6 Zn6 P6 O32\n1.0\n6.379327 -6.419426 0.000000\n6.379327 6.419426 0.000000\n-0.080449 0.000000 9.049772\nNa Zn P O\n6 6 6 32\ndirect\n0.329094 0.665784 0.336760 Na\n0.665784 0.336760 0.329094 Na\n0.336760 0.329094 0.665784 Na\n0.165784 0.829094 0.836760 Na\n0.836760 0.165784 0.829094 Na\n0.829094 0.836760 0.165784 Na\n0.989639 0.753258 0.503299 Zn\n0.503299 0.989639 0.753258 Zn\n0.753258 0.503299 0.989639 Zn\n0.489639 0.003299 0.253258 Zn\n0.253258 0.489639 0.003299 Zn\n0.003299 0.253258 0.489639 Zn\n0.498012 0.748375 0.004215 P\n0.004215 0.498012 0.748375 P\n0.748375 0.004215 0.498012 P\n0.998012 0.504215 0.248375 P\n0.248375 0.998012 0.504215 P\n0.504215 0.248375 0.998012 P\n0.937864 0.937864 0.937864 O\n0.078756 0.919887 0.081746 O\n0.919887 0.081746 0.078756 O\n0.081746 0.078756 0.919887 O\n0.419887 0.578756 0.581746 O\n0.581746 0.419887 0.578756 O\n0.437864 0.437864 0.437864 O\n0.578756 0.581746 0.419887 O\n0.620631 0.658628 0.929839 O\n0.929839 0.620631 0.658628 O\n0.658628 0.929839 0.620631 O\n0.379287 0.651920 0.082059 O\n0.072620 0.624113 0.349228 O\n0.341409 0.918199 0.384180 O\n0.624113 0.349228 0.072620 O\n0.918199 0.384180 0.341409 O\n0.651920 0.082059 0.379287 O\n0.384180 0.341409 0.918199 O\n0.082059 0.379287 0.651920 O\n0.349228 0.072620 0.624113 O\n0.124113 0.572620 0.849228 O\n0.418199 0.841409 0.884180 O\n0.151920 0.879287 0.582059 O\n0.884180 0.418199 0.841409 O\n0.582059 0.151920 0.879287 O\n0.849228 0.124113 0.572620 O\n0.120631 0.429839 0.158628 O\n0.429839 0.158628 0.120631 O\n0.158628 0.120631 0.429839 O\n0.879287 0.582059 0.151920 O\n0.572620 0.849228 0.124113 O\n0.841409 0.884180 0.418199 O\n",
"nsites": 50,
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"elements": [
"Na",
"Zn",
"P",
"O"
],
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"density_atomic": 0.06745766583589084,
"volume": 741.2056047364376,
"volume_molar": 8.9272889676475,
"formula_full": "Na6 Zn6 P6 O32",
"formula_reduced": "Na3Zn3P3O16",
"formula_anonymous": "A3B3C3D16",
"energy": -299.29411728,
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"updated_at": "2021-11-28T01:36:19.233000Z",
"spacegroup": 161
},
{
"id": "mp-695426",
"created_at": "2022-09-04T14:43:50.232912Z",
"structure_string": "Na14 Ca6 Ta14 Ti6 O60\n1.0\n5.494383 0.000000 0.000000\n-0.018171 5.577417 0.000000\n-0.033226 -0.060506 38.990412\nNa Ca Ta Ti O\n14 6 14 6 60\ndirect\n0.994428 0.032280 0.148891 Na\n0.991492 0.021978 0.351977 Na\n0.991299 0.021734 0.551919 Na\n0.991808 0.021303 0.752001 Na\n0.987343 0.024478 0.952775 Na\n0.509768 0.520927 0.352369 Na\n0.510774 0.520865 0.552375 Na\n0.511473 0.520197 0.752560 Na\n0.506658 0.522658 0.952827 Na\n0.486850 0.474666 0.048787 Na\n0.497769 0.475531 0.248267 Na\n0.490928 0.471690 0.647581 Na\n0.490680 0.471942 0.447468 Na\n0.491767 0.471382 0.847778 Na\n0.520504 0.539674 0.149511 Ca\n0.014019 0.949436 0.247879 Ca\n0.009103 0.953395 0.049006 Ca\n0.009145 0.952727 0.647535 Ca\n0.009117 0.952508 0.447438 Ca\n0.010005 0.952271 0.847729 Ca\n0.001263 0.493385 0.299722 Ta\n0.000679 0.494951 0.500431 Ta\n0.000926 0.495004 0.700789 Ta\n0.000549 0.494514 0.900882 Ta\n0.505611 0.004835 0.100020 Ta\n0.504071 0.998413 0.300624 Ta\n0.493998 0.995097 0.999765 Ta\n0.502528 0.999795 0.500223 Ta\n0.502929 0.998975 0.900328 Ta\n0.502728 0.999900 0.700196 Ta\n0.508037 0.005619 0.199724 Ta\n0.502279 0.992969 0.599398 Ta\n0.502629 0.992962 0.399604 Ta\n0.502773 0.992572 0.799484 Ta\n0.989277 0.489852 0.999804 Ti\n0.006420 0.494470 0.097446 Ti\n0.015928 0.494228 0.197464 Ti\n0.998150 0.483552 0.399279 Ti\n0.997824 0.483723 0.599909 Ti\n0.998299 0.483434 0.800156 Ti\n0.927227 0.514817 0.050743 O\n0.929486 0.520958 0.250310 O\n0.927695 0.518077 0.450190 O\n0.927891 0.518200 0.650273 O\n0.928005 0.517555 0.850440 O\n0.778757 0.782092 0.192451 O\n0.780290 0.783711 0.394077 O\n0.780517 0.783894 0.594197 O\n0.772227 0.777335 0.107506 O\n0.785107 0.788104 0.306646 O\n0.781459 0.783478 0.794320 O\n0.778607 0.780104 0.994725 O\n0.783970 0.788276 0.506524 O\n0.783841 0.787891 0.706692 O\n0.785323 0.788339 0.906806 O\n0.712153 0.285426 0.109159 O\n0.711693 0.289742 0.191126 O\n0.713935 0.285535 0.307715 O\n0.723216 0.281512 0.392646 O\n0.712962 0.286260 0.908491 O\n0.723931 0.281858 0.592897 O\n0.714080 0.286109 0.708238 O\n0.725264 0.281383 0.793097 O\n0.714220 0.285706 0.508113 O\n0.723954 0.279233 0.992988 O\n0.581381 0.019382 0.050362 O\n0.585721 0.018394 0.249880 O\n0.581836 0.020803 0.650381 O\n0.581690 0.021015 0.450251 O\n0.582355 0.019728 0.850554 O\n0.425445 0.989088 0.349588 O\n0.423316 0.982074 0.149959 O\n0.425554 0.989936 0.549709 O\n0.426372 0.990395 0.749827 O\n0.425249 0.985973 0.949930 O\n0.271205 0.731194 0.009168 O\n0.271777 0.723941 0.092273 O\n0.278104 0.724620 0.207599 O\n0.272443 0.733740 0.608593 O\n0.279232 0.727099 0.290835 O\n0.272119 0.733629 0.408408 O\n0.277027 0.728186 0.490903 O\n0.273246 0.733271 0.808736 O\n0.276638 0.728309 0.691077 O\n0.277637 0.726403 0.891191 O\n0.209370 0.214747 0.091592 O\n0.217022 0.221729 0.008583 O\n0.212854 0.215530 0.208430 O\n0.217428 0.223817 0.408225 O\n0.217766 0.224191 0.608456 O\n0.214164 0.213872 0.290629 O\n0.213042 0.215827 0.490825 O\n0.212631 0.215744 0.690956 O\n0.212244 0.214730 0.891222 O\n0.219025 0.224235 0.808686 O\n0.084064 0.486861 0.150750 O\n0.073087 0.491068 0.349829 O\n0.073759 0.492044 0.549942 O\n0.074735 0.491389 0.750073 O\n0.072817 0.491545 0.950282 O\n",
"nsites": 100,
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"elements": [
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"Ca",
"Ta",
"Ti",
"O"
],
"chemical_system": "Ca-Na-O-Ta-Ti",
"density": 6.035387587737443,
"density_atomic": 0.08369319162280157,
"volume": 1194.840321667883,
"volume_molar": 7.19549660280767,
"formula_full": "Na14 Ca6 Ta14 Ti6 O60",
"formula_reduced": "Na7Ca3Ta7Ti3O30",
"formula_anonymous": "A3B3C7D7E30",
"energy": -861.2299517,
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"energy_uncorrected": -820.0099517,
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"updated_at": "2021-11-28T01:36:24.556000Z",
"spacegroup": 1
},
{
"id": "mp-760419",
"created_at": "2022-09-04T14:43:50.245433Z",
"structure_string": "Li2 Bi1 F5\n1.0\n-3.620366 3.620366 2.375663\n3.620366 -3.620366 2.375663\n3.620366 3.620366 -2.375663\nLi Bi F\n2 1 5\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.947229 0.690315 0.637544 F\n0.309685 0.947229 0.256914 F\n0.690315 0.052771 0.743086 F\n0.052771 0.309685 0.362456 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 8,
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"elements": [
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"Bi",
"F"
],
"chemical_system": "Bi-F-Li",
"density": 4.237674222252087,
"density_atomic": 0.06423033787957746,
"volume": 124.55173464911294,
"volume_molar": 9.375850974489092,
"formula_full": "Li2 Bi1 F5",
"formula_reduced": "Li2BiF5",
"formula_anonymous": "AB2C5",
"energy": -40.678071970000005,
"energy_per_atom": -5.084758996250001,
"energy_above_hull": null,
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"total_magnetization": 1.8e-05,
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"updated_at": "2021-11-28T01:36:22.673000Z",
"spacegroup": 87
},
{
"id": "mp-758937",
"created_at": "2022-09-04T14:43:50.248685Z",
"structure_string": "Li12 Mn8 P12 O48\n1.0\n8.658279 0.000000 0.000000\n0.000000 8.935645 0.000000\n0.000000 0.000000 12.120542\nLi Mn P O\n12 8 12 48\ndirect\n0.523302 0.531733 0.181745 Li\n0.476698 0.531733 0.818255 Li\n0.976698 0.468267 0.681745 Li\n0.023302 0.468267 0.318255 Li\n0.184002 0.197158 0.214479 Li\n0.815998 0.197158 0.785521 Li\n0.519374 0.053354 0.315160 Li\n0.480626 0.053354 0.684840 Li\n0.019374 0.946646 0.184840 Li\n0.980626 0.946646 0.815160 Li\n0.684002 0.802842 0.285521 Li\n0.315998 0.802842 0.714479 Li\n0.209962 0.501792 0.112386 Mn\n0.790038 0.501792 0.887614 Mn\n0.709962 0.498208 0.387614 Mn\n0.290038 0.498208 0.612386 Mn\n0.205970 0.988224 0.389438 Mn\n0.794030 0.988224 0.610562 Mn\n0.705970 0.011776 0.110562 Mn\n0.294030 0.011776 0.889438 Mn\n0.000000 0.698494 0.500000 P\n0.142541 0.643206 0.854048 P\n0.857459 0.643206 0.145952 P\n0.357459 0.356794 0.354048 P\n0.642541 0.356794 0.645952 P\n0.500000 0.301506 0.000000 P\n0.000000 0.195622 0.000000 P\n0.861389 0.143353 0.354031 P\n0.138611 0.143353 0.645969 P\n0.361389 0.856647 0.145969 P\n0.638611 0.856647 0.854031 P\n0.500000 0.804378 0.500000 P\n0.393970 0.714495 0.576001 O\n0.606030 0.714495 0.423999 O\n0.360452 0.687835 0.165862 O\n0.639548 0.687835 0.834138 O\n0.815044 0.598013 0.029261 O\n0.184956 0.598013 0.970739 O\n0.907205 0.591742 0.420773 O\n0.092795 0.591742 0.579227 O\n0.019188 0.582255 0.179057 O\n0.980812 0.582255 0.820943 O\n0.731537 0.582672 0.228353 O\n0.268463 0.582672 0.771647 O\n0.231537 0.417328 0.271647 O\n0.768463 0.417328 0.728353 O\n0.480812 0.417745 0.679057 O\n0.519188 0.417745 0.320943 O\n0.407205 0.408258 0.079227 O\n0.592795 0.408258 0.920773 O\n0.315044 0.401987 0.470739 O\n0.684956 0.401987 0.529261 O\n0.860452 0.312165 0.334138 O\n0.139548 0.312165 0.665862 O\n0.106030 0.285505 0.076001 O\n0.893970 0.285505 0.923999 O\n0.395400 0.211076 0.924665 O\n0.604600 0.211076 0.075335 O\n0.353726 0.186085 0.335770 O\n0.646274 0.186085 0.664230 O\n0.829304 0.099929 0.472998 O\n0.170696 0.099929 0.527002 O\n0.909142 0.087720 0.078968 O\n0.090858 0.087720 0.921032 O\n0.026822 0.085263 0.316163 O\n0.973178 0.085263 0.683837 O\n0.739403 0.058990 0.280950 O\n0.260597 0.058990 0.719050 O\n0.239403 0.941010 0.219050 O\n0.760597 0.941010 0.780950 O\n0.526822 0.914737 0.183837 O\n0.473178 0.914737 0.816163 O\n0.409142 0.912280 0.421032 O\n0.590858 0.912280 0.578968 O\n0.329304 0.900071 0.027002 O\n0.670696 0.900071 0.972998 O\n0.853726 0.813915 0.164230 O\n0.146274 0.813915 0.835770 O\n0.104600 0.788924 0.424665 O\n0.895400 0.788924 0.575335 O\n",
"nsites": 80,
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"elements": [
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"O"
],
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"density": 2.9438716589059246,
"density_atomic": 0.0853120667927657,
"volume": 937.7336994346952,
"volume_molar": 7.058955416739084,
"formula_full": "Li12 Mn8 P12 O48",
"formula_reduced": "Li3Mn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -602.5441773,
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"updated_at": "2021-11-28T01:36:22.784000Z",
"spacegroup": 18
},
{
"id": "mp-1102961",
"created_at": "2022-09-04T14:43:50.371902Z",
"structure_string": "Al2 Cd2 Cl8\n1.0\n6.754317 0.000000 0.000000\n-3.346979 -5.876512 0.000000\n-2.341194 0.048684 -9.459789\nAl Cd Cl\n2 2 8\ndirect\n0.584092 0.833006 0.262555 Al\n0.415908 0.166994 0.737445 Al\n0.045412 0.492945 0.640815 Cd\n0.954588 0.507055 0.359185 Cd\n0.405669 0.848389 0.816768 Cl\n0.594331 0.151611 0.183232 Cl\n0.167217 0.208353 0.822204 Cl\n0.832783 0.791647 0.177796 Cl\n0.663913 0.831676 0.485893 Cl\n0.336087 0.168324 0.514107 Cl\n0.762767 0.445159 0.818946 Cl\n0.237233 0.554841 0.181054 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"Cd",
"Cl"
],
"chemical_system": "Al-Cd-Cl",
"density": 2.4872469246496407,
"density_atomic": 0.03195940826175595,
"volume": 375.4762886007415,
"volume_molar": 18.843092183300406,
"formula_full": "Al2 Cd2 Cl8",
"formula_reduced": "AlCdCl4",
"formula_anonymous": "ABC4",
"energy": -44.74042518,
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"updated_at": "2021-11-28T01:36:23.727000Z",
"spacegroup": 2
},
{
"id": "mp-1173569",
"created_at": "2022-09-04T14:43:50.135717Z",
"structure_string": "Sb16 Cl4 O22\n1.0\n7.371382 0.174062 -1.079583\n-2.785923 19.430330 -6.019891\n-1.052265 -0.336359 7.494743\nSb Cl O\n16 4 22\ndirect\n0.119438 0.581621 0.022479 Sb\n0.248549 0.804046 0.057432 Sb\n0.396972 0.778405 0.640997 Sb\n0.162546 0.069582 0.108264 Sb\n0.568153 0.981213 0.243585 Sb\n0.273666 0.314845 0.097264 Sb\n0.502757 0.313589 0.755812 Sb\n0.603070 0.494892 0.268068 Sb\n0.396930 0.505108 0.731932 Sb\n0.497243 0.686411 0.244188 Sb\n0.726334 0.685155 0.902736 Sb\n0.431847 0.018787 0.756415 Sb\n0.837454 0.930418 0.891736 Sb\n0.603028 0.221595 0.359003 Sb\n0.751451 0.195954 0.942568 Sb\n0.880562 0.418379 0.977521 Sb\n0.135790 0.676805 0.437732 Cl\n0.878494 0.151422 0.355678 Cl\n0.121506 0.848578 0.644322 Cl\n0.864210 0.323195 0.562268 Cl\n0.968325 0.643756 0.926324 O\n0.404641 0.758292 0.887813 O\n0.416289 0.777827 0.278863 O\n0.160591 0.536409 0.767858 O\n0.352827 0.902089 0.157679 O\n0.253565 0.085203 0.909005 O\n0.270362 0.301708 0.821840 O\n0.422106 0.299840 0.480099 O\n0.456962 0.403734 0.214529 O\n0.358803 0.049240 0.300193 O\n0.500000 0.500000 0.000000 O\n0.641197 0.950760 0.699807 O\n0.543038 0.596266 0.785471 O\n0.577894 0.700160 0.519901 O\n0.729638 0.698292 0.178160 O\n0.500000 0.000000 0.000000 O\n0.746435 0.914797 0.090995 O\n0.647173 0.097911 0.842321 O\n0.839409 0.463591 0.232142 O\n0.583711 0.222173 0.721137 O\n0.595359 0.241708 0.112187 O\n0.031675 0.356244 0.073676 O\n",
"nsites": 42,
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"elements": [
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"Cl",
"O"
],
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"volume": 1040.186363220285,
"volume_molar": 14.914639752250105,
"formula_full": "Sb16 Cl4 O22",
"formula_reduced": "Sb8Cl2O11",
"formula_anonymous": "A2B8C11",
"energy": -245.12987281,
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"spacegroup": 2
},
{
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