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{
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"structure_string": "Na4 Ce4 P8 H8 C4 O28\n1.0\n15.596726 0.000000 0.000000\n0.000000 6.679570 0.000000\n0.000000 0.032871 6.752541\nNa Ce P H C O\n4 4 8 8 4 28\ndirect\n0.968293 0.142018 0.190739 Na\n0.468293 0.357982 0.809261 Na\n0.031707 0.857982 0.809261 Na\n0.531707 0.642018 0.190739 Na\n0.890483 0.385288 0.693908 Ce\n0.390483 0.114712 0.306092 Ce\n0.109517 0.614712 0.306092 Ce\n0.609517 0.885288 0.693908 Ce\n0.095078 0.368906 0.812720 P\n0.595078 0.131094 0.187280 P\n0.904922 0.631094 0.187280 P\n0.404922 0.868906 0.812720 P\n0.838433 0.889105 0.528238 P\n0.338433 0.610895 0.471762 P\n0.161567 0.110895 0.471762 P\n0.661567 0.389105 0.528238 P\n0.237427 0.325888 0.687870 H\n0.737427 0.174112 0.312130 H\n0.762573 0.674112 0.312130 H\n0.262573 0.825888 0.687870 H\n0.202260 0.112943 0.822026 H\n0.702260 0.387057 0.177974 H\n0.797740 0.887057 0.177974 H\n0.297740 0.612943 0.822026 H\n0.182585 0.225775 0.711691 C\n0.682585 0.274225 0.288309 C\n0.817415 0.774225 0.288309 C\n0.317415 0.725775 0.711691 C\n0.893616 0.744300 0.650082 O\n0.393616 0.755700 0.349918 O\n0.106384 0.255700 0.349918 O\n0.606384 0.244300 0.650082 O\n0.021293 0.222705 0.860230 O\n0.521293 0.277295 0.139770 O\n0.978707 0.777295 0.139770 O\n0.478707 0.722705 0.860230 O\n0.886741 0.089555 0.496933 O\n0.386741 0.410445 0.503067 O\n0.113259 0.910445 0.503067 O\n0.613259 0.589555 0.496933 O\n0.061617 0.526562 0.663352 O\n0.561617 0.973438 0.336648 O\n0.938383 0.473438 0.336648 O\n0.438383 0.026562 0.663352 O\n0.748078 0.927923 0.612030 O\n0.248078 0.572077 0.387970 O\n0.251922 0.072077 0.387970 O\n0.751922 0.427923 0.612030 O\n0.128359 0.475342 0.000614 O\n0.628359 0.024658 0.999386 O\n0.871641 0.524658 0.999386 O\n0.371641 0.975342 0.000614 O\n0.847607 0.180736 0.915932 O\n0.347607 0.319264 0.084068 O\n0.152393 0.819264 0.084068 O\n0.652393 0.680736 0.915932 O\n",
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},
{
"id": "mp-776482",
"created_at": "2022-09-04T14:40:54.210714Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.435069 0.000000 0.000000\n1.873838 9.925222 0.000000\n1.143617 1.676702 10.149127\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.206818 0.191746 0.362540 Li\n0.127065 0.474769 0.300663 Li\n0.463828 0.143676 0.966555 Li\n0.536172 0.856324 0.033445 Li\n0.872935 0.525231 0.699337 Li\n0.793182 0.808254 0.637460 Li\n0.332593 0.666327 0.665219 Mn\n0.667407 0.333673 0.334781 Mn\n0.500000 0.500000 0.000000 Mn\n0.171309 0.831070 0.333480 V\n0.828691 0.168930 0.666520 V\n0.000000 0.000000 0.000000 V\n0.065804 0.304622 0.070116 P\n0.269045 0.364331 0.595330 P\n0.612021 0.031376 0.261937 P\n0.387979 0.968624 0.738063 P\n0.730955 0.635669 0.404670 P\n0.934196 0.695378 0.929884 P\n0.173402 0.764956 0.105459 H\n0.165349 0.897907 0.562750 H\n0.500682 0.562986 0.232045 H\n0.499318 0.437014 0.767955 H\n0.834651 0.102093 0.437250 H\n0.826598 0.235044 0.894541 H\n0.117493 0.147604 0.073356 O\n0.021274 0.336590 0.211759 O\n0.022855 0.321635 0.667369 O\n0.159627 0.035187 0.656276 O\n0.156605 0.631018 0.014969 O\n0.320168 0.348220 0.000896 O\n0.193827 0.853615 0.128932 O\n0.335220 0.000496 0.882280 O\n0.313111 0.330146 0.454502 O\n0.224798 0.522256 0.590150 O\n0.140239 0.809829 0.540314 O\n0.563514 0.188490 0.257661 O\n0.477000 0.474284 0.210365 O\n0.499088 0.299483 0.677603 O\n0.364775 0.986268 0.328940 O\n0.635225 0.013732 0.671060 O\n0.500912 0.700517 0.322397 O\n0.523000 0.525716 0.789635 O\n0.436486 0.811510 0.742339 O\n0.859761 0.190171 0.459686 O\n0.775202 0.477744 0.409850 O\n0.686889 0.669854 0.545498 O\n0.664780 0.999504 0.117720 O\n0.806173 0.146385 0.871068 O\n0.679832 0.651780 0.999104 O\n0.843395 0.368982 0.985031 O\n0.840373 0.964813 0.343724 O\n0.977145 0.678365 0.332631 O\n0.978726 0.663410 0.788241 O\n0.882507 0.852396 0.926644 O\n",
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
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{
"id": "mp-720432",
"created_at": "2022-09-04T14:39:15.833986Z",
"structure_string": "Na2 Ca9 Nd1 Y5 Ho1 F41\n1.0\n9.776735 0.000000 0.000000\n-3.252989 9.898740 0.000000\n-3.180363 -4.891700 8.651999\nNa Ca Nd Y Ho F\n2 9 1 5 1 41\ndirect\n0.386391 0.632361 0.040289 Na\n0.952099 0.160229 0.269130 Na\n0.072251 0.515688 0.212761 Ca\n0.134981 0.211764 0.673979 Ca\n0.231363 0.571979 0.629144 Ca\n0.343927 0.942715 0.590909 Ca\n0.439425 0.306703 0.525409 Ca\n0.564119 0.694087 0.497221 Ca\n0.610338 0.365573 0.939308 Ca\n0.773316 0.421716 0.367866 Ca\n0.927930 0.485644 0.796117 Ca\n0.865932 0.800236 0.287386 Nd\n0.013310 0.833277 0.717886 Y\n0.681154 0.722428 0.883018 Y\n0.188413 0.876132 0.168620 Y\n0.802337 0.099737 0.837196 Y\n0.332760 0.278096 0.109687 Y\n0.655564 0.053119 0.417158 Ho\n0.020513 0.442118 0.383498 F\n0.198799 0.307233 0.520884 F\n0.129746 0.780081 0.323500 F\n0.139660 0.452487 0.764774 F\n0.317274 0.686460 0.472892 F\n0.087626 0.941575 0.558219 F\n0.466523 0.555088 0.615203 F\n0.336572 0.362776 0.942124 F\n0.232871 0.815351 0.701678 F\n0.405135 0.047892 0.426443 F\n0.149016 0.624367 0.063241 F\n0.444037 0.689520 0.867829 F\n0.289785 0.474052 0.203722 F\n0.204796 0.077958 0.878072 F\n0.378970 0.208892 0.686283 F\n0.624607 0.863548 0.770715 F\n0.576489 0.116209 0.828059 F\n0.433752 0.897140 0.191277 F\n0.296073 0.119211 0.201748 F\n0.626987 0.796882 0.327395 F\n0.761034 0.899592 0.121831 F\n0.654824 0.471430 0.781377 F\n0.560162 0.295748 0.115661 F\n0.942401 0.245413 0.090586 F\n0.852582 0.369676 0.934120 F\n0.588299 0.957132 0.567629 F\n0.730243 0.175447 0.298730 F\n0.626776 0.607858 0.046644 F\n0.519401 0.425387 0.367190 F\n0.892191 0.054690 0.438770 F\n0.881842 0.969692 0.674605 F\n0.683113 0.300826 0.531430 F\n0.836386 0.534371 0.206002 F\n0.906597 0.716427 0.045040 F\n0.866842 0.212436 0.688925 F\n0.945747 0.989018 0.941008 F\n0.813545 0.684759 0.454476 F\n0.077921 0.999338 0.290185 F\n0.966842 0.571916 0.623057 F\n0.773869 0.691253 0.701260 F\n0.094348 0.784569 0.914434 F\n",
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},
{
"id": "mp-1208264",
"created_at": "2022-09-04T14:40:32.869956Z",
"structure_string": "Tl2 P2 C8 S8 N16 O8\n1.0\n7.223245 -7.484147 0.000000\n7.223245 7.484147 0.000000\n0.000000 0.000000 8.013361\nTl P C S N O\n2 2 8 8 16 8\ndirect\n0.500000 0.500000 0.250000 Tl\n0.500000 0.500000 0.750000 Tl\n0.000000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.614358 0.824054 0.000000 C\n0.385642 0.175946 0.000000 C\n0.175946 0.385642 0.500000 C\n0.824054 0.614358 0.500000 C\n0.822458 0.400610 0.000000 C\n0.177542 0.599390 0.000000 C\n0.599390 0.177542 0.500000 C\n0.400610 0.822458 0.500000 C\n0.283424 0.461577 0.000000 S\n0.716576 0.538423 0.000000 S\n0.538423 0.716576 0.500000 S\n0.461577 0.283424 0.500000 S\n0.470123 0.718132 0.000000 S\n0.529877 0.281868 0.000000 S\n0.281868 0.529877 0.500000 S\n0.718132 0.470123 0.500000 S\n0.853837 0.362671 0.149525 N\n0.146163 0.637329 0.850475 N\n0.146163 0.637329 0.149525 N\n0.637329 0.146163 0.350475 N\n0.853837 0.362671 0.850475 N\n0.362671 0.853837 0.649525 N\n0.362671 0.853837 0.350475 N\n0.637329 0.146163 0.649525 N\n0.144357 0.344297 0.350941 N\n0.855643 0.655703 0.649059 N\n0.855643 0.655703 0.350941 N\n0.655703 0.855643 0.149059 N\n0.144357 0.344297 0.649059 N\n0.344297 0.144357 0.850941 N\n0.344297 0.144357 0.149059 N\n0.655703 0.855643 0.850941 N\n0.993284 0.114583 0.125569 O\n0.006716 0.885417 0.874431 O\n0.006716 0.885417 0.125569 O\n0.885417 0.006716 0.374431 O\n0.993284 0.114583 0.874431 O\n0.114583 0.993284 0.625569 O\n0.114583 0.993284 0.374431 O\n0.885417 0.006716 0.625569 O\n",
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{
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"structure_string": "H16 Au2 C4 S4 N8 Cl2\n1.0\n8.000686 4.565124 0.000000\n-8.000686 4.565124 0.000000\n0.000000 2.577751 7.174980\nH Au C S N Cl\n16 2 4 4 8 2\ndirect\n0.676828 0.522310 0.953067 H\n0.477690 0.323172 0.546933 H\n0.323172 0.477690 0.046933 H\n0.522310 0.676828 0.453067 H\n0.707957 0.685313 0.764260 H\n0.314687 0.292043 0.735740 H\n0.292043 0.314687 0.235740 H\n0.685313 0.707957 0.264260 H\n0.839559 0.401220 0.925733 H\n0.598780 0.160441 0.574267 H\n0.160441 0.598780 0.074267 H\n0.401220 0.839559 0.425733 H\n0.041398 0.516763 0.748348 H\n0.483237 0.958602 0.751652 H\n0.958602 0.483237 0.251652 H\n0.516763 0.041398 0.248348 H\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.888721 0.615358 0.728885 C\n0.384642 0.111279 0.771115 C\n0.111279 0.384642 0.271115 C\n0.615358 0.888721 0.228885 C\n0.035276 0.768501 0.516741 S\n0.231499 0.964724 0.983259 S\n0.964724 0.231499 0.483259 S\n0.768501 0.035276 0.016741 S\n0.745235 0.605685 0.819228 N\n0.394315 0.254765 0.680772 N\n0.254765 0.394315 0.180772 N\n0.605685 0.745235 0.319228 N\n0.921534 0.496780 0.801698 N\n0.503220 0.078466 0.698302 N\n0.078466 0.503220 0.198302 N\n0.496780 0.921534 0.301698 N\n0.371964 0.628036 0.750000 Cl\n0.628036 0.371964 0.250000 Cl\n",
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},
{
"id": "mp-1200042",
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"structure_string": "Mn2 Ga4 P6 H8 N2 O28\n1.0\n5.089545 6.654554 0.000000\n-5.089545 6.654554 0.000000\n0.000000 2.840895 8.691734\nMn Ga P H N O\n2 4 6 8 2 28\ndirect\n0.227940 0.772060 0.750000 Mn\n0.772060 0.227940 0.250000 Mn\n0.601870 0.754121 0.936753 Ga\n0.245879 0.398130 0.563247 Ga\n0.398130 0.245879 0.063247 Ga\n0.754121 0.601870 0.436753 Ga\n0.505186 0.494814 0.250000 P\n0.494814 0.505186 0.750000 P\n0.664912 0.919474 0.179777 P\n0.080526 0.335088 0.320223 P\n0.335088 0.080526 0.820223 P\n0.919474 0.664912 0.679777 P\n0.271055 0.032834 0.495987 H\n0.967166 0.728945 0.004013 H\n0.728945 0.967166 0.504013 H\n0.032834 0.271055 0.995987 H\n0.417983 0.879438 0.444655 H\n0.120562 0.582017 0.055345 H\n0.582018 0.120562 0.555345 H\n0.879438 0.417983 0.944655 H\n0.863412 0.136588 0.750000 N\n0.136588 0.863412 0.250000 N\n0.476523 0.640027 0.113729 O\n0.359973 0.523477 0.386271 O\n0.523477 0.359973 0.886271 O\n0.640027 0.476523 0.613729 O\n0.203142 0.985086 0.815852 O\n0.014914 0.796858 0.684148 O\n0.796858 0.014914 0.184148 O\n0.985086 0.203142 0.315852 O\n0.462985 0.679954 0.800360 O\n0.320046 0.537015 0.699640 O\n0.537015 0.320046 0.199640 O\n0.679954 0.462985 0.300360 O\n0.316931 0.910477 0.521876 O\n0.089523 0.683069 0.978124 O\n0.683069 0.089523 0.478124 O\n0.910477 0.316931 0.021876 O\n0.737238 0.818469 0.048167 O\n0.181531 0.262762 0.451833 O\n0.262762 0.181531 0.951833 O\n0.818469 0.737238 0.548167 O\n0.510289 0.967668 0.840345 O\n0.032332 0.489711 0.659655 O\n0.489711 0.032332 0.159655 O\n0.967668 0.510289 0.340345 O\n0.794112 0.622407 0.835548 O\n0.377593 0.205888 0.664452 O\n0.205888 0.377593 0.164452 O\n0.622407 0.794112 0.335548 O\n",
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{
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"structure_string": "Cu4 H56 C12 N4 Cl12 O8\n1.0\n7.928578 0.000000 0.000000\n0.000000 7.678010 0.000000\n0.000000 0.794537 16.950487\nCu H C N Cl O\n4 56 12 4 12 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.797566 0.531358 0.694553 H\n0.394826 0.898297 0.267948 H\n0.881060 0.415784 0.235591 H\n0.381060 0.584216 0.264409 H\n0.018507 0.373394 0.631488 H\n0.812183 0.403135 0.485524 H\n0.318447 0.597292 0.714066 H\n0.053134 0.241175 0.720114 H\n0.311015 0.900263 0.018837 H\n0.225711 0.016660 0.310506 H\n0.725711 0.983340 0.189494 H\n0.687817 0.403135 0.985524 H\n0.804124 0.084078 0.782932 H\n0.946866 0.758825 0.279886 H\n0.446866 0.241175 0.220114 H\n0.681553 0.402708 0.285934 H\n0.309799 0.433183 0.961149 H\n0.181553 0.597292 0.214066 H\n0.702434 0.531358 0.194553 H\n0.809799 0.566817 0.538851 H\n0.312183 0.596865 0.014476 H\n0.688985 0.099737 0.981163 H\n0.765911 0.271186 0.129778 H\n0.188985 0.900263 0.518837 H\n0.618940 0.415784 0.735591 H\n0.894826 0.101703 0.232052 H\n0.808484 0.929265 0.538584 H\n0.811015 0.099737 0.481163 H\n0.481493 0.373394 0.131488 H\n0.691516 0.929265 0.038584 H\n0.981493 0.626606 0.368512 H\n0.105174 0.898297 0.767948 H\n0.190201 0.433183 0.461149 H\n0.690201 0.566817 0.038851 H\n0.297566 0.468642 0.805447 H\n0.265911 0.728814 0.370222 H\n0.274289 0.016660 0.810506 H\n0.991319 0.859707 0.371226 H\n0.234089 0.728814 0.870222 H\n0.195876 0.915922 0.217068 H\n0.553134 0.758825 0.779886 H\n0.605174 0.101703 0.732052 H\n0.191516 0.070735 0.461416 H\n0.118940 0.584216 0.764409 H\n0.774289 0.983340 0.689494 H\n0.304124 0.915922 0.717068 H\n0.818447 0.402708 0.785934 H\n0.008681 0.140293 0.628774 H\n0.518507 0.626606 0.868512 H\n0.491319 0.140293 0.128774 H\n0.308484 0.070735 0.961416 H\n0.508681 0.859707 0.871226 H\n0.734089 0.271186 0.629778 H\n0.695876 0.084078 0.282932 H\n0.187817 0.596865 0.514476 H\n0.202434 0.468642 0.305447 H\n0.255963 0.585980 0.771668 C\n0.516393 0.252745 0.164332 C\n0.983607 0.252745 0.664332 C\n0.483607 0.747255 0.835668 C\n0.016393 0.747255 0.335668 C\n0.755963 0.414020 0.728332 C\n0.244037 0.585980 0.271668 C\n0.757929 0.093854 0.225134 C\n0.257929 0.906146 0.274866 C\n0.242071 0.906146 0.774866 C\n0.744037 0.414020 0.228332 C\n0.742071 0.093854 0.725134 C\n0.200349 0.741886 0.317172 N\n0.700349 0.258114 0.182828 N\n0.799651 0.258114 0.682828 N\n0.299651 0.741886 0.817172 N\n0.004755 0.255483 0.421900 Cl\n0.007158 0.790221 0.099209 Cl\n0.992842 0.209779 0.900791 Cl\n0.507158 0.209779 0.400791 Cl\n0.492842 0.790221 0.599209 Cl\n0.579491 0.693728 0.399728 Cl\n0.504755 0.744517 0.078100 Cl\n0.920509 0.693728 0.899728 Cl\n0.079491 0.306272 0.100272 Cl\n0.495245 0.255483 0.921900 Cl\n0.995245 0.744517 0.578100 Cl\n0.420509 0.306272 0.600272 Cl\n0.247748 0.542891 0.971653 O\n0.255451 0.962331 0.476469 O\n0.747748 0.457109 0.528347 O\n0.752252 0.457109 0.028347 O\n0.244549 0.962331 0.976469 O\n0.744549 0.037669 0.523531 O\n0.252252 0.542891 0.471653 O\n0.755451 0.037669 0.023531 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.7125857772571382,
"density_atomic": 0.09303472457097928,
"volume": 1031.8727812942404,
"volume_molar": 6.473003266006887,
"formula_full": "Cu4 H56 C12 N4 Cl12 O8",
"formula_reduced": "CuH14C3NCl3O2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -473.13228749,
"energy_per_atom": -4.928461328020833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.82428749,
"band_gap": 0.458,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.026000Z",
"spacegroup": 14
},
{
"id": "mp-693463",
"created_at": "2022-09-04T14:39:20.167184Z",
"structure_string": "Na2 Ca6 Sc2 Zn6 Si16 O48\n1.0\n18.130989 0.000000 0.000000\n0.000000 5.337458 0.000000\n0.000000 2.569765 9.587607\nNa Ca Sc Zn Si O\n2 6 2 6 16 48\ndirect\n0.528026 0.500000 0.750000 Na\n0.471974 0.500000 0.250000 Na\n0.274905 0.000000 0.250000 Ca\n0.023637 0.500000 0.750000 Ca\n0.776059 0.000000 0.250000 Ca\n0.223941 0.000000 0.750000 Ca\n0.976363 0.500000 0.250000 Ca\n0.725095 0.000000 0.750000 Ca\n0.573607 0.000000 0.250000 Sc\n0.426393 0.000000 0.750000 Sc\n0.325701 0.500000 0.750000 Zn\n0.077881 0.000000 0.250000 Zn\n0.173359 0.500000 0.250000 Zn\n0.826641 0.500000 0.750000 Zn\n0.922119 0.000000 0.750000 Zn\n0.674299 0.500000 0.250000 Zn\n0.170308 0.696613 0.536317 Si\n0.170308 0.303387 0.963683 Si\n0.921866 0.197411 0.035391 Si\n0.329195 0.699758 0.037570 Si\n0.921866 0.802589 0.464609 Si\n0.670805 0.699758 0.537570 Si\n0.329195 0.300242 0.462430 Si\n0.078134 0.197411 0.535391 Si\n0.670805 0.300242 0.962430 Si\n0.419970 0.201280 0.036452 Si\n0.078134 0.802589 0.964609 Si\n0.829692 0.696613 0.036317 Si\n0.419970 0.798720 0.463548 Si\n0.829692 0.303387 0.463683 Si\n0.580030 0.201280 0.536452 Si\n0.580030 0.798720 0.963548 Si\n0.366262 0.405671 0.096295 O\n0.115770 0.902358 0.598091 O\n0.247292 0.710282 0.615017 O\n0.867347 0.401684 0.098134 O\n0.169943 0.779364 0.367111 O\n0.169943 0.220636 0.132889 O\n0.999513 0.213166 0.111638 O\n0.619101 0.909317 0.598911 O\n0.366262 0.594329 0.403705 O\n0.247292 0.289718 0.884983 O\n0.920070 0.279135 0.866365 O\n0.250915 0.711931 0.111569 O\n0.132653 0.401684 0.598134 O\n0.331581 0.784636 0.867413 O\n0.920070 0.720865 0.633635 O\n0.749085 0.711931 0.611569 O\n0.115770 0.097642 0.901909 O\n0.999513 0.786834 0.388362 O\n0.331581 0.215364 0.632587 O\n0.668419 0.784636 0.367413 O\n0.000487 0.213166 0.611638 O\n0.884230 0.902358 0.098091 O\n0.250915 0.288069 0.388431 O\n0.079930 0.279135 0.366365 O\n0.668419 0.215364 0.132587 O\n0.498702 0.201865 0.111238 O\n0.867347 0.598316 0.401866 O\n0.749085 0.288069 0.888431 O\n0.079930 0.720865 0.133635 O\n0.417303 0.277118 0.867409 O\n0.752708 0.710282 0.115017 O\n0.633738 0.405671 0.596295 O\n0.000487 0.786834 0.888362 O\n0.830057 0.779364 0.867111 O\n0.417303 0.722882 0.632591 O\n0.619101 0.090683 0.901089 O\n0.498702 0.798135 0.388762 O\n0.830057 0.220636 0.632889 O\n0.501298 0.201865 0.611238 O\n0.380899 0.909317 0.098911 O\n0.132653 0.598316 0.901866 O\n0.752708 0.289718 0.384983 O\n0.582697 0.277118 0.367409 O\n0.582697 0.722882 0.132591 O\n0.884230 0.097642 0.401909 O\n0.501298 0.798135 0.888762 O\n0.633738 0.594329 0.903705 O\n0.380899 0.090683 0.401089 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 3.5546390989546155,
"density_atomic": 0.08622313276764804,
"volume": 927.8252532946352,
"volume_molar": 6.984367845028684,
"formula_full": "Na2 Ca6 Sc2 Zn6 Si16 O48",
"formula_reduced": "NaCa3ScZn3(SiO3)8",
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"energy": -607.53995223,
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"updated_at": "2021-11-28T01:34:24.158000Z",
"spacegroup": 13
}
]
}