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{
"id": "mp-1211351",
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"structure_string": "La6 Be2 Al2 S14\n1.0\n5.128774 -8.883297 0.000000\n5.128774 8.883297 0.000000\n0.000000 0.000000 5.874094\nLa Be Al S\n6 2 2 14\ndirect\n0.369306 0.130159 0.732035 La\n0.869841 0.239147 0.732035 La\n0.630694 0.869841 0.232035 La\n0.760853 0.630694 0.732035 La\n0.130159 0.760853 0.232035 La\n0.239147 0.369306 0.232035 La\n0.000000 0.000000 0.500261 Be\n0.000000 0.000000 0.000261 Be\n0.333333 0.666667 0.651036 Al\n0.666667 0.333333 0.151036 Al\n0.333333 0.666667 0.026190 S\n0.666667 0.333333 0.526190 S\n0.102847 0.514710 0.504419 S\n0.485290 0.588136 0.504419 S\n0.897153 0.485290 0.004419 S\n0.411864 0.897153 0.504419 S\n0.514710 0.411864 0.004419 S\n0.588136 0.102847 0.004419 S\n0.139539 0.214484 0.748050 S\n0.785516 0.925055 0.748050 S\n0.860461 0.785516 0.248050 S\n0.074945 0.860461 0.748050 S\n0.214484 0.074945 0.248050 S\n0.925055 0.139539 0.248050 S\n",
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{
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"nsites": 32,
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"elements": [
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],
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"volume": 440.32029473403037,
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"formula_full": "Li4 V4 Te4 O20",
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"energy": -219.15546875,
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"spacegroup": 62
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{
"id": "mp-1221271",
"created_at": "2022-09-04T14:44:28.223646Z",
"structure_string": "Na6 Be6 Pb4 F26\n1.0\n7.149542 0.000000 0.000000\n0.000000 9.557184 0.000000\n0.000000 4.757659 8.392505\nNa Be Pb F\n6 6 4 26\ndirect\n0.493789 0.338422 0.322636 Na\n0.993789 0.661578 0.677364 Na\n0.507114 0.660396 0.677365 Na\n0.007114 0.339604 0.322635 Na\n0.758625 0.740516 0.003374 Na\n0.258625 0.259484 0.996626 Na\n0.750640 0.026534 0.595048 Be\n0.750886 0.593154 0.375136 Be\n0.752904 0.373906 0.030000 Be\n0.250640 0.973466 0.404952 Be\n0.250886 0.406846 0.624864 Be\n0.252904 0.626094 0.970000 Be\n0.752569 0.992178 0.240108 Pb\n0.753747 0.250601 0.764074 Pb\n0.252569 0.007822 0.759892 Pb\n0.253747 0.749399 0.235926 Pb\n0.575949 0.080814 0.659371 F\n0.578412 0.662007 0.258661 F\n0.579363 0.255015 0.077505 F\n0.075949 0.919186 0.340629 F\n0.078412 0.337993 0.741339 F\n0.079363 0.744985 0.922495 F\n0.423275 0.911480 0.347836 F\n0.425009 0.346479 0.737671 F\n0.427648 0.743307 0.916569 F\n0.923275 0.088520 0.652164 F\n0.925009 0.653521 0.262329 F\n0.927648 0.256693 0.083431 F\n0.747802 0.125547 0.408527 F\n0.746971 0.405676 0.463392 F\n0.747782 0.466564 0.123183 F\n0.247802 0.874453 0.591473 F\n0.246971 0.594324 0.536608 F\n0.247782 0.533436 0.876817 F\n0.753225 0.843955 0.662126 F\n0.751615 0.658356 0.494816 F\n0.754140 0.485555 0.845777 F\n0.253225 0.156045 0.337874 F\n0.251615 0.341644 0.505184 F\n0.254140 0.514445 0.154223 F\n0.813535 0.990478 0.993409 F\n0.313535 0.009522 0.006591 F\n",
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"formula_full": "Na6 Be6 Pb4 F26",
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"spacegroup": 4
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{
"id": "mp-2168",
"created_at": "2022-09-04T14:44:52.947799Z",
"structure_string": "Sn2 Se2\n1.0\n2.144740 -6.006044 0.000000\n2.144740 6.006044 0.000000\n0.000000 0.000000 4.300997\nSn Se\n2 2\ndirect\n0.127194 0.872806 0.750000 Sn\n0.872806 0.127194 0.250000 Sn\n0.355413 0.644587 0.750000 Se\n0.644587 0.355413 0.250000 Se\n",
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"density": 5.924579875502122,
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"volume": 110.80574967081627,
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"formula_full": "Sn2 Se2",
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"energy": -17.62667579,
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{
"id": "mp-849779",
"created_at": "2022-09-04T14:44:24.385899Z",
"structure_string": "Li4 Si24 Bi4 O56\n1.0\n-3.829527 7.799788 9.869257\n3.829527 -7.799788 9.869257\n3.829527 7.799788 -9.869257\nLi Si Bi O\n4 24 4 56\ndirect\n0.250000 0.250000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.367581 0.675710 0.043291 Si\n0.132419 0.175710 0.308129 Si\n0.833754 0.239101 0.072855 Si\n0.925169 0.110298 0.332411 Si\n0.574831 0.907242 0.185129 Si\n0.277887 0.610298 0.185129 Si\n0.222113 0.407242 0.332411 Si\n0.333754 0.260899 0.594653 Si\n0.769847 0.002279 0.475961 Si\n0.026318 0.502279 0.232432 Si\n0.473682 0.706114 0.475961 Si\n0.730153 0.206114 0.232432 Si\n0.526318 0.293886 0.524039 Si\n0.230153 0.997721 0.524039 Si\n0.973682 0.497721 0.767568 Si\n0.269847 0.793886 0.767568 Si\n0.666246 0.739101 0.405347 Si\n0.425169 0.092758 0.814871 Si\n0.777887 0.592758 0.667589 Si\n0.074831 0.889702 0.667589 Si\n0.722113 0.389702 0.814871 Si\n0.166246 0.760899 0.927145 Si\n0.867581 0.824290 0.691871 Si\n0.632419 0.324290 0.956709 Si\n0.965505 0.750000 0.215505 Bi\n0.465505 0.250000 0.215505 Bi\n0.534495 0.750000 0.784495 Bi\n0.034495 0.250000 0.784495 Bi\n0.486954 0.814592 0.173130 O\n0.358538 0.686176 0.173130 O\n0.270528 0.754840 0.025368 O\n0.418409 0.227414 0.018968 O\n0.791554 0.600559 0.018968 O\n0.136321 0.964133 0.100454 O\n0.918409 0.899441 0.190995 O\n0.291554 0.272586 0.190995 O\n0.439769 0.220392 0.532119 O\n0.311727 0.092351 0.532119 O\n0.114431 0.055292 0.539518 O\n0.484225 0.425086 0.539518 O\n0.013046 0.186176 0.327638 O\n0.141462 0.314592 0.327638 O\n0.229472 0.254840 0.484312 O\n0.984225 0.444708 0.059139 O\n0.614431 0.074914 0.059139 O\n0.803300 0.114379 0.257012 O\n0.696700 0.953712 0.311079 O\n0.357367 0.614379 0.311079 O\n0.142633 0.453712 0.257012 O\n0.811727 0.279608 0.219377 O\n0.939769 0.407649 0.219377 O\n0.540861 0.104778 0.309138 O\n0.204360 0.768277 0.309138 O\n0.959139 0.268277 0.563917 O\n0.295640 0.604778 0.563917 O\n0.363679 0.464133 0.827812 O\n0.636321 0.535867 0.172188 O\n0.704360 0.395222 0.436083 O\n0.459139 0.895222 0.690862 O\n0.795640 0.231723 0.690862 O\n0.040861 0.731723 0.436083 O\n0.188273 0.720392 0.780623 O\n0.060231 0.592351 0.780623 O\n0.303300 0.046288 0.688921 O\n0.857367 0.546288 0.742988 O\n0.642633 0.385621 0.688921 O\n0.196700 0.885621 0.742988 O\n0.015775 0.555292 0.940861 O\n0.385569 0.925086 0.940861 O\n0.770528 0.745160 0.515688 O\n0.858538 0.685408 0.672362 O\n0.986954 0.813824 0.672362 O\n0.885569 0.944708 0.460482 O\n0.515775 0.574914 0.460482 O\n0.560231 0.779608 0.467881 O\n0.688273 0.907649 0.467881 O\n0.708446 0.727414 0.809005 O\n0.081591 0.100559 0.809005 O\n0.863679 0.035867 0.899546 O\n0.581591 0.772586 0.981032 O\n0.208446 0.399441 0.981032 O\n0.729472 0.245160 0.974632 O\n0.513046 0.185408 0.826870 O\n0.641462 0.313824 0.826870 O\n",
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"formula_full": "Li4 Si24 Bi4 O56",
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{
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"created_at": "2022-09-04T14:45:14.503601Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.537653 0.228213 0.356158\n0.198347 6.766381 -0.530462\n0.693032 -0.079452 10.707014\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.874973 0.752127 0.682357 Mg\n0.024367 0.027084 0.012853 Zn\n0.457496 0.733936 0.526743 Zn\n0.404821 0.232120 0.460899 Zn\n0.981559 0.018877 0.488471 Cu\n0.981558 0.390069 0.414089 Cu\n0.760165 0.358594 0.057089 H\n0.249647 0.665772 0.940991 H\n0.662742 0.253389 0.934234 H\n0.351538 0.752650 0.068669 H\n0.849199 0.655846 0.903687 H\n0.141306 0.345778 0.135238 H\n0.597033 0.790200 0.913062 H\n0.395251 0.215396 0.092334 H\n0.776925 0.120787 0.301258 H\n0.235984 0.904812 0.726435 H\n0.342904 0.902914 0.332899 H\n0.651197 0.087607 0.667668 H\n0.351774 0.531448 0.336371 H\n0.644044 0.458005 0.641938 H\n0.272710 0.299058 0.790354 S\n0.751267 0.713539 0.205118 S\n0.246076 0.298220 0.654011 O\n0.790245 0.700974 0.337654 O\n0.538990 0.294064 0.802466 O\n0.483489 0.706473 0.195050 O\n0.138588 0.474337 0.864986 O\n0.890227 0.548545 0.119357 O\n0.169419 0.114983 0.838355 O\n0.833021 0.908780 0.163661 O\n0.317699 0.952077 0.423026 O\n0.704609 0.971750 0.606987 O\n0.286783 0.509082 0.423189 O\n0.718490 0.550963 0.586598 O\n0.735186 0.227011 0.370030 O\n0.217347 0.778545 0.678432 O\n0.303806 0.788839 0.985161 O\n0.708410 0.229080 0.019756 O\n0.773424 0.777102 0.875523 O\n0.219069 0.209165 0.122996 O\n",
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{
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"structure_string": "Pb2 Cl2 F2\n1.0\n4.156022 0.000000 0.000000\n0.000000 4.156022 0.000000\n0.000000 0.000000 7.337137\nPb Cl F\n2 2 2\ndirect\n0.000000 0.500000 0.793949 Pb\n0.500000 0.000000 0.206051 Pb\n0.500000 0.000000 0.649219 Cl\n0.000000 0.500000 0.350781 Cl\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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{
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"structure_string": "Ba4 Sr4 Nd4 V4 O24\n1.0\n8.423186 0.000000 0.000000\n0.000000 8.395459 0.000000\n0.000000 0.000000 8.403609\nBa Sr Nd V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.752147 0.746860 0.751161 Nd\n0.247853 0.253140 0.751161 Nd\n0.247853 0.746860 0.248839 Nd\n0.752147 0.253140 0.248839 Nd\n0.246440 0.251546 0.251972 V\n0.753560 0.748454 0.251972 V\n0.753560 0.251546 0.748028 V\n0.246440 0.748454 0.748028 V\n0.022976 0.219244 0.279985 O\n0.977024 0.780756 0.279985 O\n0.977024 0.219244 0.720015 O\n0.022976 0.780756 0.720015 O\n0.270523 0.026980 0.226084 O\n0.270523 0.973020 0.773916 O\n0.729477 0.973020 0.226084 O\n0.729477 0.026980 0.773916 O\n0.217106 0.281314 0.025432 O\n0.782894 0.281314 0.974568 O\n0.217106 0.718686 0.974568 O\n0.782894 0.718686 0.025432 O\n0.473713 0.282446 0.222015 O\n0.526287 0.717554 0.222015 O\n0.526287 0.282446 0.777985 O\n0.473713 0.717554 0.777985 O\n0.216276 0.475945 0.281190 O\n0.216276 0.524055 0.718810 O\n0.783724 0.524055 0.281190 O\n0.783724 0.475945 0.718810 O\n0.274035 0.229746 0.474884 O\n0.725965 0.229746 0.525116 O\n0.274035 0.770254 0.525116 O\n0.725965 0.770254 0.474884 O\n",
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