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{
"id": "mp-1062805",
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"structure_string": "Ba1 Sb2\n1.0\n2.863787 -5.175269 0.000000\n2.863787 5.175269 0.000000\n0.000000 0.000000 3.607674\nBa Sb\n1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.200018 0.799982 0.500000 Sb\n0.799982 0.200018 0.500000 Sb\n",
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{
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{
"id": "mp-29375",
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"structure_string": "Na12 In4 S12\n1.0\n6.761006 8.081952 0.000000\n-6.761006 8.081952 0.000000\n0.000000 3.432656 6.631217\nNa In S\n12 4 12\ndirect\n0.009052 0.173010 0.457198 Na\n0.826990 0.990948 0.042802 Na\n0.990948 0.826990 0.542802 Na\n0.173010 0.009052 0.957198 Na\n0.230090 0.363180 0.587384 Na\n0.636820 0.769910 0.912616 Na\n0.769910 0.636820 0.412616 Na\n0.363180 0.230090 0.087384 Na\n0.722204 0.277796 0.750000 Na\n0.277796 0.722204 0.250000 Na\n0.435956 0.564044 0.750000 Na\n0.564044 0.435956 0.250000 Na\n0.427935 0.917290 0.403533 In\n0.572065 0.082710 0.596467 In\n0.917290 0.427935 0.903533 In\n0.082710 0.572065 0.096467 In\n0.887038 0.413502 0.262394 S\n0.413502 0.887038 0.762394 S\n0.586498 0.112962 0.237606 S\n0.112962 0.586498 0.737606 S\n0.996459 0.217255 0.814432 S\n0.782745 0.003541 0.685568 S\n0.003541 0.782745 0.185568 S\n0.217255 0.996459 0.314432 S\n0.704686 0.526325 0.829060 S\n0.473675 0.295314 0.670940 S\n0.295314 0.473675 0.170940 S\n0.526325 0.704686 0.329060 S\n",
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},
{
"id": "mp-1177440",
"created_at": "2022-09-04T14:47:03.582160Z",
"structure_string": "Li4 Mn2 Fe1 Ni3 P6 O24\n1.0\n8.458266 0.000000 0.000000\n3.927931 7.602146 0.000000\n3.932493 2.441832 7.210036\nLi Mn Fe Ni P O\n4 2 1 3 6 24\ndirect\n0.252156 0.646498 0.851883 Li\n0.727927 0.350740 0.147902 Li\n0.350415 0.146739 0.729333 Li\n0.147472 0.725700 0.350798 Li\n0.986291 0.003285 0.998056 Mn\n0.511066 0.501081 0.496180 Mn\n0.148300 0.148528 0.154309 Fe\n0.856039 0.853657 0.852360 Ni\n0.643755 0.646635 0.645934 Ni\n0.354032 0.349318 0.352277 Ni\n0.752194 0.044764 0.454705 P\n0.447444 0.750335 0.042871 P\n0.051819 0.456358 0.753390 P\n0.950233 0.550929 0.252847 P\n0.552308 0.249797 0.951932 P\n0.251400 0.951247 0.552599 P\n0.887531 0.500901 0.697106 O\n0.689288 0.890834 0.486014 O\n0.946624 0.735748 0.086616 O\n0.456140 0.692415 0.894578 O\n0.990798 0.388534 0.191060 O\n0.756499 0.565677 0.405984 O\n0.744415 0.095847 0.925495 O\n0.544274 0.414853 0.766964 O\n0.818884 0.011025 0.606478 O\n0.401832 0.754100 0.569089 O\n0.905569 0.073942 0.253419 O\n0.610650 0.809836 0.994638 O\n0.389497 0.182053 0.999057 O\n0.099182 0.925209 0.748000 O\n0.596856 0.243600 0.431451 O\n0.185875 0.992259 0.392839 O\n0.432195 0.593984 0.240472 O\n0.247902 0.906595 0.077812 O\n0.249074 0.428009 0.594824 O\n0.040295 0.603998 0.813777 O\n0.529684 0.309986 0.106478 O\n0.073071 0.255867 0.907726 O\n0.315843 0.104448 0.526222 O\n0.105170 0.521668 0.319523 O\n",
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"density_atomic": 0.08627898218669607,
"volume": 463.612330445037,
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"formula_full": "Li4 Mn2 Fe1 Ni3 P6 O24",
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"energy": -296.50814071,
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{
"id": "mp-1209926",
"created_at": "2022-09-04T14:47:03.582630Z",
"structure_string": "Rb12 Ta12 Ge12 O60\n1.0\n7.541240 0.000000 0.000000\n0.000000 10.530362 0.000000\n0.000000 0.000000 20.896036\nRb Ta Ge O\n12 12 12 60\ndirect\n0.240233 0.381333 0.349205 Rb\n0.259767 0.618667 0.849205 Rb\n0.759767 0.881333 0.150795 Rb\n0.740233 0.118667 0.650795 Rb\n0.259207 0.685359 0.166513 Rb\n0.240793 0.314641 0.666513 Rb\n0.740793 0.185359 0.333487 Rb\n0.759207 0.814641 0.833487 Rb\n0.222299 0.386519 0.017038 Rb\n0.277701 0.613481 0.517038 Rb\n0.777701 0.886519 0.482962 Rb\n0.722299 0.113481 0.982962 Rb\n0.253854 0.020261 0.400249 Ta\n0.246146 0.979739 0.900249 Ta\n0.746146 0.520261 0.099751 Ta\n0.753854 0.479739 0.599751 Ta\n0.487261 0.259732 0.499762 Ta\n0.012739 0.740268 0.999762 Ta\n0.512739 0.759732 0.000238 Ta\n0.987261 0.240268 0.500238 Ta\n0.240319 0.014486 0.073996 Ta\n0.259681 0.985514 0.573996 Ta\n0.759681 0.514486 0.426004 Ta\n0.740319 0.485514 0.926004 Ta\n0.519345 0.246017 0.148445 Ge\n0.980655 0.753983 0.648445 Ge\n0.480655 0.746017 0.351555 Ge\n0.019345 0.253983 0.851555 Ge\n0.235051 0.116361 0.231273 Ge\n0.264949 0.883639 0.731273 Ge\n0.764949 0.616361 0.268727 Ge\n0.735051 0.383639 0.768727 Ge\n0.064017 0.730399 0.352087 Ge\n0.435983 0.269601 0.852087 Ge\n0.935983 0.230399 0.147913 Ge\n0.564017 0.769601 0.647913 Ge\n0.061169 0.103348 0.562457 O\n0.438831 0.896652 0.062457 O\n0.938831 0.603348 0.937543 O\n0.561169 0.396652 0.437543 O\n0.240364 0.088696 0.312441 O\n0.259636 0.911304 0.812441 O\n0.759636 0.588696 0.187559 O\n0.740364 0.411304 0.687559 O\n0.031059 0.137769 0.087923 O\n0.468941 0.862231 0.587923 O\n0.968941 0.637769 0.412077 O\n0.531059 0.362231 0.912077 O\n0.035905 0.208608 0.224634 O\n0.464095 0.791392 0.724634 O\n0.964095 0.708608 0.275366 O\n0.535905 0.291392 0.775366 O\n0.410194 0.166098 0.086920 O\n0.089806 0.833902 0.586920 O\n0.589806 0.666098 0.413080 O\n0.910194 0.333902 0.913080 O\n0.409585 0.231623 0.223690 O\n0.090415 0.768377 0.723690 O\n0.590415 0.731623 0.276310 O\n0.909585 0.268377 0.776310 O\n0.237467 0.311672 0.501517 O\n0.262533 0.688328 0.001517 O\n0.762533 0.811672 0.998483 O\n0.737467 0.188328 0.498483 O\n0.427617 0.146356 0.425304 O\n0.072383 0.853644 0.925304 O\n0.572383 0.646356 0.074696 O\n0.927617 0.353644 0.574696 O\n0.734581 0.438567 0.014463 O\n0.765419 0.561433 0.514463 O\n0.265419 0.938567 0.485537 O\n0.234581 0.061433 0.985537 O\n0.055864 0.125973 0.428891 O\n0.444136 0.874027 0.928891 O\n0.944136 0.625973 0.071109 O\n0.555864 0.374027 0.571109 O\n0.722210 0.163759 0.164448 O\n0.777790 0.836241 0.664448 O\n0.277790 0.663759 0.335552 O\n0.222210 0.336241 0.835552 O\n0.246183 0.993249 0.175096 O\n0.253817 0.006751 0.675096 O\n0.753817 0.493249 0.324904 O\n0.746183 0.506751 0.824904 O\n0.544474 0.405215 0.129917 O\n0.955526 0.594785 0.629917 O\n0.455526 0.905215 0.370083 O\n0.044474 0.094785 0.870083 O\n0.066188 0.888872 0.373504 O\n0.433812 0.111128 0.873504 O\n0.933812 0.388872 0.126496 O\n0.566188 0.611128 0.626496 O\n0.425352 0.124442 0.564947 O\n0.074648 0.875558 0.064947 O\n0.574648 0.624442 0.935053 O\n0.925352 0.375558 0.435053 O\n",
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"formula_full": "Rb12 Ta12 Ge12 O60",
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"spacegroup": 19
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{
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"created_at": "2022-09-04T14:47:03.602361Z",
"structure_string": "Th4 I8\n1.0\n1.984879 -3.437911 0.000000\n1.984879 3.437911 0.000000\n0.000000 0.000000 37.952779\nTh I\n4 8\ndirect\n0.666667 0.333333 0.750000 Th\n0.333333 0.666667 0.250000 Th\n0.000000 0.000000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.333333 0.666667 0.439893 I\n0.666667 0.333333 0.939893 I\n0.666667 0.333333 0.560107 I\n0.333333 0.666667 0.060107 I\n0.000000 0.000000 0.190331 I\n0.000000 0.000000 0.690331 I\n0.000000 0.000000 0.809669 I\n0.000000 0.000000 0.309669 I\n",
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{
"id": "mp-1183947",
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"structure_string": "Cs2 Ac2\n1.0\n2.034574 -3.523986 0.000000\n2.034574 3.523986 0.000000\n0.000000 0.000000 15.999379\nCs Ac\n2 2\ndirect\n0.666667 0.333333 0.811198 Cs\n0.333333 0.666667 0.311198 Cs\n0.666667 0.333333 0.563802 Ac\n0.333333 0.666667 0.063802 Ac\n",
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{
"id": "mp-783907",
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"structure_string": "Li4 Mn4 P8 H4 O28\n1.0\n12.915499 0.000000 0.000000\n0.000000 5.232379 0.000000\n0.000000 3.865689 8.107605\nLi Mn P H O\n4 4 8 4 28\ndirect\n0.514521 0.687025 0.123045 Li\n0.014521 0.312975 0.376955 Li\n0.985479 0.687025 0.623045 Li\n0.485479 0.312975 0.876955 Li\n0.874103 0.378861 0.013717 Mn\n0.374103 0.621139 0.486283 Mn\n0.625897 0.378861 0.513717 Mn\n0.125897 0.621139 0.986283 Mn\n0.544270 0.092920 0.249315 P\n0.044270 0.907080 0.250685 P\n0.831858 0.696880 0.272232 P\n0.331858 0.303120 0.227768 P\n0.668142 0.696880 0.772232 P\n0.168142 0.303120 0.727768 P\n0.955730 0.092920 0.749315 P\n0.455730 0.907080 0.750685 P\n0.681001 0.012972 0.111979 H\n0.181001 0.987028 0.388021 H\n0.818999 0.012972 0.611979 H\n0.318999 0.987028 0.888021 H\n0.026210 0.186768 0.100520 O\n0.598947 0.033092 0.108134 O\n0.795020 0.967219 0.123747 O\n0.435300 0.201268 0.150631 O\n0.257592 0.400295 0.085398 O\n0.092230 0.664270 0.226412 O\n0.877956 0.466623 0.230726 O\n0.377956 0.533377 0.269274 O\n0.935300 0.798732 0.349369 O\n0.295020 0.032781 0.376253 O\n0.592230 0.335730 0.273588 O\n0.098947 0.966908 0.391866 O\n0.526210 0.813232 0.399480 O\n0.757592 0.599705 0.414602 O\n0.242408 0.400295 0.585398 O\n0.473790 0.186768 0.600520 O\n0.901053 0.033092 0.608134 O\n0.407770 0.664270 0.726412 O\n0.704980 0.967219 0.623747 O\n0.064700 0.201268 0.650631 O\n0.622044 0.466623 0.730726 O\n0.122044 0.533377 0.769274 O\n0.907770 0.335730 0.773588 O\n0.742408 0.599705 0.914602 O\n0.564700 0.798732 0.849369 O\n0.204980 0.032781 0.876253 O\n0.401053 0.966908 0.891866 O\n0.973790 0.813232 0.899480 O\n",
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"formula_full": "Li4 Mn4 P8 H4 O28",
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{
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