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{
"id": "mp-762439",
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"structure_string": "Li14 Cu9 P16 O56\n1.0\n9.488725 0.000000 0.000000\n2.957235 10.668156 0.000000\n4.661174 4.324372 10.641248\nLi Cu P O\n14 9 16 56\ndirect\n0.929730 0.873965 0.586261 Li\n0.643261 0.971282 0.411079 Li\n0.039116 0.627201 0.918303 Li\n0.425496 0.882459 0.079253 Li\n0.529595 0.631783 0.428966 Li\n0.346754 0.485625 0.826372 Li\n0.851224 0.493215 0.320163 Li\n0.148776 0.506785 0.679837 Li\n0.653246 0.514375 0.173628 Li\n0.470405 0.368217 0.571034 Li\n0.574504 0.117541 0.920747 Li\n0.960884 0.372799 0.081697 Li\n0.356739 0.028718 0.588921 Li\n0.070270 0.126035 0.413739 Li\n0.700913 0.784785 0.916641 Cu\n0.569164 0.743778 0.701150 Cu\n0.198183 0.782199 0.418086 Cu\n0.000000 0.000000 0.000000 Cu\n0.923749 0.270751 0.794237 Cu\n0.076251 0.729249 0.205763 Cu\n0.801817 0.217801 0.581914 Cu\n0.430836 0.256222 0.298850 Cu\n0.299087 0.215215 0.083359 Cu\n0.980426 0.940959 0.775699 P\n0.372543 0.690241 0.993147 P\n0.475312 0.942149 0.276708 P\n0.805845 0.541479 0.869320 P\n0.240447 0.786774 0.657544 P\n0.870001 0.691908 0.491375 P\n0.742746 0.798546 0.151685 P\n0.688065 0.460015 0.630051 P\n0.311935 0.539985 0.369949 P\n0.257254 0.201454 0.848315 P\n0.129999 0.308092 0.508625 P\n0.759553 0.213226 0.342456 P\n0.194155 0.458521 0.130680 P\n0.524688 0.057851 0.723292 P\n0.627457 0.309759 0.006853 P\n0.019574 0.059041 0.224301 P\n0.582355 0.989989 0.837772 O\n0.919249 0.803536 0.861010 O\n0.536857 0.971253 0.652835 O\n0.165627 0.897266 0.727599 O\n0.744990 0.691089 0.793975 O\n0.840300 0.534967 0.983925 O\n0.726001 0.789718 0.526923 O\n0.001425 0.709055 0.525395 O\n0.404788 0.703949 0.858959 O\n0.409409 0.807294 0.606219 O\n0.660973 0.895125 0.232171 O\n0.077608 0.988231 0.338586 O\n0.161880 0.846223 0.553491 O\n0.906764 0.700327 0.358278 O\n0.414075 0.803616 0.361307 O\n0.913237 0.822418 0.100544 O\n0.938855 0.475704 0.790079 O\n0.657238 0.465784 0.919504 O\n0.199824 0.645132 0.748983 O\n0.039660 0.967356 0.154857 O\n0.664798 0.858610 0.046948 O\n0.832623 0.540301 0.583170 O\n0.552258 0.520051 0.711004 O\n0.716633 0.651898 0.235201 O\n0.494791 0.289234 0.976073 O\n0.773578 0.220635 0.961689 O\n0.245000 0.688142 0.297937 O\n0.340566 0.531298 0.487969 O\n0.659434 0.468702 0.512031 O\n0.755000 0.311858 0.702063 O\n0.226422 0.779365 0.038311 O\n0.505209 0.710766 0.023927 O\n0.283367 0.348102 0.764799 O\n0.447742 0.479949 0.288996 O\n0.167377 0.459699 0.416830 O\n0.335202 0.141390 0.953052 O\n0.960340 0.032644 0.845143 O\n0.800176 0.354868 0.251017 O\n0.342762 0.534216 0.080496 O\n0.061145 0.524296 0.209921 O\n0.086763 0.177582 0.899456 O\n0.585925 0.196384 0.638693 O\n0.093236 0.299673 0.641722 O\n0.838120 0.153777 0.446509 O\n0.922392 0.011769 0.661414 O\n0.339027 0.104875 0.767829 O\n0.590591 0.192706 0.393781 O\n0.595212 0.296051 0.141041 O\n0.998575 0.290945 0.474605 O\n0.273999 0.210282 0.473077 O\n0.159700 0.465033 0.016075 O\n0.255010 0.308911 0.206025 O\n0.834373 0.102734 0.272401 O\n0.463143 0.028747 0.347165 O\n0.080751 0.196464 0.138990 O\n0.417645 0.010011 0.162228 O\n",
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"formula_full": "Li14 Cu9 P16 O56",
"formula_reduced": "Li14Cu9(P2O7)8",
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"energy": -649.40709325,
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{
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"structure_string": "Br3 N1\n1.0\n0.000000 3.463505 3.463505\n3.463505 0.000000 3.463505\n3.463505 3.463505 0.000000\nBr N\n3 1\ndirect\n0.250000 0.250000 0.250000 Br\n0.500000 0.500000 0.500000 Br\n0.750000 0.750000 0.750000 Br\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-1233644",
"created_at": "2022-09-04T14:46:01.279935Z",
"structure_string": "Ba2 Ca1 V2 Si4 O14\n1.0\n-0.015485 0.028889 5.700650\n7.653686 -0.971862 -0.022174\n-1.074888 7.881911 -2.863625\nBa Ca V Si O\n2 1 2 4 14\ndirect\n0.846855 0.686889 0.665649 Ba\n0.195569 0.320060 0.378761 Ba\n0.219658 0.891190 0.428358 Ca\n0.068419 0.563197 0.099848 V\n0.889860 0.202576 0.746743 V\n0.411551 0.492446 0.793301 Si\n0.616975 0.511351 0.206817 Si\n0.426005 0.933582 0.815605 Si\n0.623196 0.087917 0.234531 Si\n0.126274 0.399476 0.698592 O\n0.414041 0.611625 0.292480 O\n0.145361 0.983730 0.718052 O\n0.422634 0.044751 0.318426 O\n0.511289 0.503140 0.001689 O\n0.535501 0.001839 0.024885 O\n0.014570 0.729336 0.997069 O\n0.018931 0.329948 0.010728 O\n0.398618 0.702822 0.762711 O\n0.639538 0.316158 0.255601 O\n0.600222 0.397651 0.698396 O\n0.906982 0.610824 0.289341 O\n0.606166 0.983411 0.714616 O\n0.900283 0.047935 0.339989 O\n",
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{
"id": "mp-1193049",
"created_at": "2022-09-04T14:46:01.173124Z",
"structure_string": "Cs2 Sn1 H6 O12\n1.0\n3.931293 -6.809200 0.000000\n3.931293 6.809200 0.000000\n0.000000 0.000000 5.099616\nCs Sn H O\n2 1 6 12\ndirect\n0.333333 0.666667 0.378863 Cs\n0.666667 0.333333 0.621137 Cs\n0.000000 0.000000 0.500000 Sn\n0.271820 0.284163 0.999939 H\n0.012343 0.728180 0.999939 H\n0.715837 0.987657 0.999939 H\n0.728180 0.715837 0.000061 H\n0.987657 0.271820 0.000061 H\n0.284163 0.012343 0.000061 H\n0.084162 0.258312 0.729154 O\n0.174150 0.915838 0.729154 O\n0.741688 0.825850 0.729154 O\n0.915838 0.741688 0.270846 O\n0.825850 0.084162 0.270846 O\n0.258312 0.174150 0.270846 O\n0.288563 0.349504 0.821527 O\n0.060941 0.711437 0.821527 O\n0.650496 0.939059 0.821527 O\n0.711437 0.650496 0.178473 O\n0.939059 0.288563 0.178473 O\n0.349504 0.060941 0.178473 O\n",
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{
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"structure_string": "Ta5 Nb5 Si6\n1.0\n0.000000 0.000000 5.102059\n-5.031424 5.026271 2.551029\n-5.038800 -5.033646 -2.551029\nTa Nb Si\n5 5 6\ndirect\n0.280008 0.295429 0.855445 Ta\n0.780056 0.144507 0.704620 Ta\n0.220091 0.855414 0.295595 Ta\n0.250399 0.499754 0.500350 Ta\n0.750197 0.499754 0.500350 Ta\n0.423571 0.857030 0.704172 Nb\n0.576040 0.143633 0.295714 Nb\n0.924300 0.294992 0.143591 Nb\n0.075779 0.704738 0.856297 Nb\n0.719781 0.704681 0.144242 Nb\n0.249733 0.000087 0.999873 Si\n0.750053 0.000087 0.999873 Si\n0.335314 0.500015 0.170644 Si\n0.664571 0.499721 0.828864 Si\n0.835235 0.829631 0.500101 Si\n0.164871 0.170526 0.500268 Si\n",
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{
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{
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{
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{
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"chemical_system": "Al-Fe-Mg-Si",
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"density_atomic": 0.059637731015584616,
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"volume_molar": 10.097870353964819,
"formula_full": "Mg3 Al8 Fe1 Si6",
"formula_reduced": "Mg3Al8FeSi6",
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{
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"formula_full": "Nd2 Mn2 Ge2",
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},
{
"id": "mp-1227676",
"created_at": "2022-09-04T14:46:01.233811Z",
"structure_string": "Ba1 Sr1 Co1 W1 O6\n1.0\n4.065593 -4.081967 0.007404\n-4.063830 -4.080167 0.005047\n-0.000292 -4.074806 -4.068440\nBa Sr Co W O\n1 1 1 1 6\ndirect\n0.749252 0.250548 0.500080 Ba\n0.250571 0.749538 0.499962 Sr\n0.500051 0.499936 0.000007 Co\n0.000010 0.999998 0.999998 W\n0.760361 0.760224 0.479476 O\n0.760705 0.760600 0.999930 O\n0.240627 0.759077 0.000164 O\n0.239642 0.239806 0.520500 O\n0.239300 0.239436 0.000058 O\n0.759481 0.240836 0.999825 O\n",
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"volume": 135.18370152504895,
"volume_molar": 8.140952790416714,
"formula_full": "Ba1 Sr1 Co1 W1 O6",
"formula_reduced": "BaSrCoWO6",
"formula_anonymous": "ABCDE6",
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}