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{
"id": "mp-732195",
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"structure_string": "Ca8 Al12 Si12 O52\n1.0\n5.778602 0.000000 0.000000\n0.000000 10.699887 0.000000\n0.000000 0.000000 15.718119\nCa Al Si O\n8 12 12 52\ndirect\n0.250000 0.062937 0.866138 Ca\n0.250000 0.437063 0.366138 Ca\n0.750000 0.937063 0.133862 Ca\n0.750000 0.562937 0.633862 Ca\n0.250000 0.361247 0.955701 Ca\n0.250000 0.138753 0.455701 Ca\n0.750000 0.638753 0.044299 Ca\n0.750000 0.861247 0.544299 Ca\n0.996417 0.311569 0.747287 Al\n0.503583 0.188431 0.247287 Al\n0.496417 0.688431 0.252713 Al\n0.003583 0.811569 0.752713 Al\n0.003583 0.688431 0.252713 Al\n0.496417 0.811569 0.752713 Al\n0.503583 0.311569 0.747287 Al\n0.996417 0.188431 0.247287 Al\n0.750000 0.147169 0.605200 Al\n0.750000 0.352831 0.105200 Al\n0.250000 0.852831 0.394800 Al\n0.250000 0.647169 0.894800 Al\n0.750000 0.214208 0.915122 Si\n0.750000 0.285792 0.415122 Si\n0.250000 0.785792 0.084878 Si\n0.250000 0.714208 0.584878 Si\n0.250000 0.417243 0.585431 Si\n0.250000 0.082757 0.085431 Si\n0.750000 0.582757 0.414569 Si\n0.750000 0.917243 0.914569 Si\n0.250000 0.057537 0.658231 Si\n0.250000 0.442463 0.158231 Si\n0.750000 0.942463 0.341769 Si\n0.750000 0.557537 0.841769 Si\n0.018522 0.395859 0.643709 O\n0.481478 0.104141 0.143709 O\n0.518522 0.604141 0.356291 O\n0.981478 0.895859 0.856291 O\n0.981478 0.604141 0.356291 O\n0.518522 0.895859 0.856291 O\n0.481478 0.395859 0.643709 O\n0.018522 0.104141 0.143709 O\n0.019446 0.059285 0.595367 O\n0.480554 0.440715 0.095367 O\n0.519446 0.940715 0.404633 O\n0.980554 0.559285 0.904633 O\n0.980554 0.940715 0.404633 O\n0.519446 0.559285 0.904633 O\n0.480554 0.059285 0.595367 O\n0.019446 0.440715 0.095367 O\n0.984582 0.243525 0.858598 O\n0.515418 0.256475 0.358598 O\n0.484582 0.756475 0.141402 O\n0.015418 0.743525 0.641402 O\n0.015418 0.756475 0.141402 O\n0.484582 0.743525 0.641402 O\n0.515418 0.243525 0.858598 O\n0.984582 0.256475 0.358598 O\n0.750000 0.216371 0.706584 O\n0.750000 0.283629 0.206584 O\n0.250000 0.783629 0.293416 O\n0.250000 0.716371 0.793416 O\n0.250000 0.184193 0.719422 O\n0.250000 0.315807 0.219422 O\n0.750000 0.815807 0.280578 O\n0.750000 0.684193 0.780578 O\n0.750000 0.434138 0.779308 O\n0.750000 0.065862 0.279308 O\n0.250000 0.565862 0.220692 O\n0.250000 0.934138 0.720692 O\n0.250000 0.337473 0.499064 O\n0.250000 0.162527 0.999064 O\n0.750000 0.662527 0.500936 O\n0.750000 0.837473 0.000936 O\n0.750000 0.202253 0.500153 O\n0.750000 0.297747 0.000153 O\n0.250000 0.797747 0.499847 O\n0.250000 0.702253 0.999847 O\n0.750000 0.066496 0.942109 O\n0.750000 0.433504 0.442109 O\n0.250000 0.933504 0.057891 O\n0.250000 0.566496 0.557891 O\n0.250000 0.404600 0.784941 O\n0.250000 0.095400 0.284941 O\n0.750000 0.595400 0.215059 O\n0.750000 0.904600 0.715059 O\n",
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],
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"formula_full": "Ca8 Al12 Si12 O52",
"formula_reduced": "Ca2Al3Si3O13",
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"energy": -660.4170568200001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.044000Z",
"spacegroup": 62
},
{
"id": "mp-758206",
"created_at": "2022-09-04T14:43:13.521102Z",
"structure_string": "Fe35 Si1 O48\n1.0\n-8.632434 4.271011 4.271011\n-4.314526 -8.532266 4.263423\n4.314526 -4.263423 8.532266\nFe Si O\n35 1 48\ndirect\n0.814120 0.734437 0.104776 Fe\n0.814120 0.895224 0.265563 Fe\n0.563775 0.811838 0.188162 Fe\n0.812048 0.898941 0.769298 Fe\n0.809518 0.561745 0.438255 Fe\n0.812048 0.230702 0.101059 Fe\n0.622289 0.795083 0.542651 Fe\n0.622289 0.457349 0.204917 Fe\n0.814950 0.058898 0.435211 Fe\n0.312995 0.893300 0.278085 Fe\n0.814950 0.564789 0.941102 Fe\n0.809967 0.396592 0.773510 Fe\n0.312995 0.721915 0.106700 Fe\n0.809967 0.226490 0.603408 Fe\n0.500224 0.503524 0.496476 Fe\n0.501321 0.831720 0.837659 Fe\n0.501321 0.162341 0.168280 Fe\n0.313123 0.726292 0.605201 Fe\n0.313123 0.394799 0.273708 Fe\n0.067000 0.973409 0.359503 Fe\n0.557760 0.485594 0.850037 Fe\n0.067000 0.640497 0.026591 Fe\n0.557760 0.149963 0.514406 Fe\n0.125373 0.623828 0.376172 Fe\n0.126311 0.292323 0.042244 Fe\n0.621323 0.127665 0.872335 Fe\n0.126311 0.957756 0.707677 Fe\n0.312041 0.561713 0.937914 Fe\n0.312041 0.062086 0.438287 Fe\n0.314024 0.402126 0.768791 Fe\n0.314024 0.231209 0.597874 Fe\n0.998355 0.666926 0.667338 Fe\n0.998355 0.332662 0.333074 Fe\n0.309908 0.063705 0.936295 Fe\n0.065810 0.311721 0.688279 Fe\n0.002025 0.003335 0.996665 Si\n0.939363 0.872530 0.464558 O\n0.939363 0.535442 0.127470 O\n0.931694 0.683564 0.316436 O\n0.675549 0.937521 0.062479 O\n0.696453 0.950700 0.566804 O\n0.687200 0.762412 0.385525 O\n0.687200 0.614475 0.237588 O\n0.696453 0.433196 0.049300 O\n0.932600 0.171580 0.304969 O\n0.945903 0.026399 0.126324 O\n0.932600 0.695031 0.828420 O\n0.931668 0.498579 0.650884 O\n0.945903 0.873676 0.973601 O\n0.931668 0.349116 0.501421 O\n0.425023 0.708175 0.291825 O\n0.707013 0.769962 0.895204 O\n0.172383 0.947435 0.052565 O\n0.709213 0.422233 0.577767 O\n0.707013 0.104796 0.230038 O\n0.944076 0.175849 0.824151 O\n0.420928 0.859667 0.469939 O\n0.695030 0.251054 0.414886 O\n0.918660 0.360241 0.971443 O\n0.420928 0.530061 0.140333 O\n0.695030 0.585114 0.748946 O\n0.918660 0.028557 0.639759 O\n0.193623 0.936591 0.547728 O\n0.690683 0.103208 0.723398 O\n0.193623 0.452272 0.063409 O\n0.187206 0.609415 0.220607 O\n0.187206 0.779393 0.390585 O\n0.690683 0.276602 0.896792 O\n0.420566 0.859239 0.991705 O\n0.435331 0.515718 0.660927 O\n0.435331 0.339073 0.484282 O\n0.420566 0.008295 0.140761 O\n0.434701 0.182530 0.329021 O\n0.434701 0.670979 0.817470 O\n0.433621 0.037923 0.630373 O\n0.204036 0.262578 0.403770 O\n0.204036 0.596230 0.737422 O\n0.433621 0.369627 0.962077 O\n0.425894 0.193008 0.806992 O\n0.191019 0.428582 0.571418 O\n0.192168 0.084570 0.247814 O\n0.192168 0.752186 0.915430 O\n0.195541 0.270748 0.878630 O\n0.195541 0.121370 0.729252 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.843053384174159,
"density_atomic": 0.08906703622344975,
"volume": 943.1098592891576,
"volume_molar": 6.761357529503692,
"formula_full": "Fe35 Si1 O48",
"formula_reduced": "Fe35SiO48",
"formula_anonymous": "AB35C48",
"energy": -626.0292628100001,
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"updated_at": "2021-11-28T01:36:14.051000Z",
"spacegroup": 8
},
{
"id": "mp-27779",
"created_at": "2022-09-04T14:43:10.451908Z",
"structure_string": "Hg4 Mo24 Cl56\n1.0\n13.077925 0.000000 0.000000\n0.000000 13.077925 0.000000\n0.000000 0.000000 13.077925\nHg Mo Cl\n4 24 56\ndirect\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.750000 0.250000 Hg\n0.386655 0.225275 0.280536 Mo\n0.280536 0.386655 0.225275 Mo\n0.225275 0.280536 0.386655 Mo\n0.774725 0.719464 0.386655 Mo\n0.280536 0.613345 0.774725 Mo\n0.774725 0.280536 0.613345 Mo\n0.719464 0.613345 0.225275 Mo\n0.719464 0.386655 0.774725 Mo\n0.225275 0.719464 0.613345 Mo\n0.386655 0.774725 0.719464 Mo\n0.613345 0.225275 0.719464 Mo\n0.613345 0.774725 0.280536 Mo\n0.113345 0.274725 0.219464 Mo\n0.219464 0.113345 0.274725 Mo\n0.274725 0.219464 0.113345 Mo\n0.725275 0.780536 0.113345 Mo\n0.219464 0.886655 0.725275 Mo\n0.725275 0.219464 0.886655 Mo\n0.780536 0.886655 0.274725 Mo\n0.780536 0.113345 0.725275 Mo\n0.274725 0.780536 0.886655 Mo\n0.113345 0.725275 0.780536 Mo\n0.886655 0.274725 0.780536 Mo\n0.886655 0.725275 0.219464 Mo\n0.384884 0.384884 0.384884 Cl\n0.615116 0.615116 0.384884 Cl\n0.384884 0.615116 0.615116 Cl\n0.615116 0.384884 0.615116 Cl\n0.115116 0.115116 0.115116 Cl\n0.884884 0.884884 0.115116 Cl\n0.115116 0.884884 0.884884 Cl\n0.884884 0.115116 0.884884 Cl\n0.374015 0.068846 0.173885 Cl\n0.173885 0.374015 0.068846 Cl\n0.068846 0.173885 0.374015 Cl\n0.931154 0.826115 0.374015 Cl\n0.173885 0.625985 0.931154 Cl\n0.931154 0.173885 0.625985 Cl\n0.826115 0.625985 0.068846 Cl\n0.826115 0.374015 0.931154 Cl\n0.068846 0.826115 0.625985 Cl\n0.374015 0.931154 0.826115 Cl\n0.625985 0.068846 0.826115 Cl\n0.625985 0.931154 0.173885 Cl\n0.125985 0.431154 0.326115 Cl\n0.326115 0.125985 0.431154 Cl\n0.431154 0.326115 0.125985 Cl\n0.568846 0.673885 0.125985 Cl\n0.326115 0.874015 0.568846 Cl\n0.568846 0.326115 0.874015 Cl\n0.673885 0.874015 0.431154 Cl\n0.673885 0.125985 0.568846 Cl\n0.431154 0.673885 0.874015 Cl\n0.125985 0.568846 0.673885 Cl\n0.874015 0.431154 0.673885 Cl\n0.874015 0.568846 0.326115 Cl\n0.565952 0.187267 0.328569 Cl\n0.328569 0.565952 0.187267 Cl\n0.187267 0.328569 0.565952 Cl\n0.812733 0.671431 0.565952 Cl\n0.328569 0.434048 0.812733 Cl\n0.812733 0.328569 0.434048 Cl\n0.671431 0.434048 0.187267 Cl\n0.671431 0.565952 0.812733 Cl\n0.187267 0.671431 0.434048 Cl\n0.565952 0.812733 0.671431 Cl\n0.434048 0.187267 0.671431 Cl\n0.434048 0.812733 0.328569 Cl\n0.934048 0.312733 0.171431 Cl\n0.171431 0.934048 0.312733 Cl\n0.312733 0.171431 0.934048 Cl\n0.687267 0.828569 0.934048 Cl\n0.171431 0.065952 0.687267 Cl\n0.687267 0.171431 0.065952 Cl\n0.828569 0.065952 0.312733 Cl\n0.828569 0.934048 0.687267 Cl\n0.312733 0.828569 0.065952 Cl\n0.934048 0.687267 0.828569 Cl\n0.065952 0.312733 0.828569 Cl\n0.065952 0.687267 0.171431 Cl\n",
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"elements": [
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"Mo",
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],
"chemical_system": "Cl-Hg-Mo",
"density": 3.7789828840952113,
"density_atomic": 0.03755456698527468,
"volume": 2236.745268103791,
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"formula_full": "Hg4 Mo24 Cl56",
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"formula_anonymous": "AB6C14",
"energy": -474.42649055,
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},
{
"id": "mp-13774",
"created_at": "2022-09-04T14:43:36.444389Z",
"structure_string": "Na12 Nd12 Si12 O48\n1.0\n5.562239 0.000000 0.000000\n0.000000 9.371832 0.000000\n0.000000 0.000000 21.105640\nNa Nd Si O\n12 12 12 48\ndirect\n0.955784 0.432581 0.056052 Na\n0.455784 0.567419 0.943948 Na\n0.955784 0.067419 0.556052 Na\n0.455784 0.932581 0.443948 Na\n0.015945 0.074207 0.223568 Na\n0.515945 0.925793 0.776432 Na\n0.015945 0.425793 0.723568 Na\n0.515945 0.574207 0.276432 Na\n0.006318 0.426777 0.391262 Na\n0.506318 0.573223 0.608738 Na\n0.006318 0.073223 0.891262 Na\n0.506318 0.926777 0.108738 Na\n0.527922 0.303175 0.166129 Nd\n0.027922 0.696825 0.833871 Nd\n0.527922 0.196825 0.666129 Nd\n0.027922 0.803175 0.333871 Nd\n0.510853 0.199165 0.332532 Nd\n0.010853 0.800835 0.667468 Nd\n0.510853 0.300835 0.832532 Nd\n0.010853 0.699165 0.167468 Nd\n0.462393 0.303664 0.499359 Nd\n0.962393 0.696336 0.500641 Nd\n0.462393 0.196336 0.999359 Nd\n0.962393 0.803664 0.000641 Nd\n0.007174 0.086038 0.076654 Si\n0.507174 0.913962 0.923346 Si\n0.007174 0.413962 0.576654 Si\n0.507174 0.586038 0.423346 Si\n0.005442 0.416950 0.243237 Si\n0.505442 0.583050 0.756763 Si\n0.005442 0.083050 0.743237 Si\n0.505442 0.916950 0.256763 Si\n0.971534 0.086301 0.409001 Si\n0.471534 0.913699 0.590999 Si\n0.971534 0.413699 0.909001 Si\n0.471534 0.586301 0.090999 Si\n0.450229 0.429773 0.391226 O\n0.950229 0.570227 0.608774 O\n0.450229 0.070227 0.891226 O\n0.950229 0.929773 0.108774 O\n0.075873 0.442278 0.501375 O\n0.575873 0.557722 0.498625 O\n0.075873 0.057722 0.001375 O\n0.575873 0.942278 0.998625 O\n0.773940 0.192366 0.083778 O\n0.273940 0.807634 0.916222 O\n0.773940 0.307634 0.583778 O\n0.273940 0.692366 0.416222 O\n0.253887 0.158330 0.106032 O\n0.753887 0.841670 0.893968 O\n0.253887 0.341670 0.606032 O\n0.753887 0.658330 0.393968 O\n0.569280 0.074838 0.225955 O\n0.069280 0.925162 0.774045 O\n0.569280 0.425162 0.725955 O\n0.069280 0.574838 0.274045 O\n0.929325 0.057661 0.332832 O\n0.933845 0.440320 0.167849 O\n0.933845 0.059680 0.667849 O\n0.433845 0.940320 0.332151 O\n0.229864 0.304458 0.252959 O\n0.729864 0.695542 0.747041 O\n0.229864 0.195542 0.752959 O\n0.729864 0.804458 0.247041 O\n0.754094 0.354054 0.273572 O\n0.254094 0.645946 0.726428 O\n0.754094 0.145946 0.773572 O\n0.254094 0.854054 0.226428 O\n0.462648 0.428988 0.056003 O\n0.962648 0.571012 0.943997 O\n0.462648 0.071012 0.556003 O\n0.962648 0.928988 0.443997 O\n0.729865 0.664619 0.076871 O\n0.229865 0.335381 0.923129 O\n0.729865 0.835381 0.576871 O\n0.229865 0.164619 0.423129 O\n0.247783 0.689408 0.068822 O\n0.747783 0.310592 0.931178 O\n0.247783 0.810592 0.568822 O\n0.747783 0.189408 0.431178 O\n0.429325 0.557661 0.167168 O\n0.929325 0.442339 0.832832 O\n0.429325 0.942339 0.667168 O\n0.433845 0.559680 0.832151 O\n",
"nsites": 84,
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"elements": [
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],
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"volume": 1100.202599437701,
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"formula_full": "Na12 Nd12 Si12 O48",
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},
{
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