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{
"id": "mp-1225993",
"created_at": "2022-09-04T14:47:09.766349Z",
"structure_string": "Cu4 S2\n1.0\n2.964953 4.552951 0.000000\n-2.964953 4.552951 0.000000\n0.000000 0.055995 5.627616\nCu S\n4 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.317542 0.317542 0.244852 S\n0.682458 0.682458 0.755148 S\n",
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{
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"structure_string": "K8 Zr4 Si12 O40\n1.0\n11.865305 0.000000 0.000000\n0.000000 6.678790 0.000000\n0.000000 3.553914 12.890563\nK Zr Si O\n8 4 12 40\ndirect\n0.950628 0.177696 0.594549 K\n0.450628 0.822304 0.905451 K\n0.049372 0.822304 0.405451 K\n0.549372 0.177696 0.094549 K\n0.614123 0.325116 0.376713 K\n0.114123 0.674884 0.123287 K\n0.385877 0.674884 0.623287 K\n0.885877 0.325116 0.876713 K\n0.713575 0.871443 0.721362 Zr\n0.213575 0.128557 0.778638 Zr\n0.286425 0.128557 0.278638 Zr\n0.786425 0.871443 0.221362 Zr\n0.471847 0.160371 0.654281 Si\n0.971847 0.839629 0.845719 Si\n0.528153 0.839629 0.345719 Si\n0.028153 0.160371 0.154281 Si\n0.685813 0.407540 0.651663 Si\n0.185813 0.592460 0.848337 Si\n0.314187 0.592460 0.348337 Si\n0.814187 0.407540 0.151663 Si\n0.262492 0.211768 0.516983 Si\n0.762492 0.788232 0.983017 Si\n0.737508 0.788232 0.483017 Si\n0.237508 0.211768 0.016983 Si\n0.752392 0.192340 0.700726 O\n0.252392 0.807660 0.799274 O\n0.247608 0.807660 0.299274 O\n0.747608 0.192340 0.200726 O\n0.542614 0.946038 0.692521 O\n0.042614 0.053962 0.807479 O\n0.457386 0.053962 0.307479 O\n0.957386 0.946038 0.192521 O\n0.680452 0.558632 0.729210 O\n0.180452 0.441368 0.770790 O\n0.319548 0.441368 0.270790 O\n0.819548 0.558632 0.229210 O\n0.683710 0.832568 0.880542 O\n0.183710 0.167432 0.619458 O\n0.316290 0.167432 0.119458 O\n0.816290 0.832568 0.380542 O\n0.887284 0.799840 0.756947 O\n0.387284 0.200160 0.743053 O\n0.112716 0.200160 0.243053 O\n0.612716 0.799840 0.256947 O\n0.767202 0.921133 0.564753 O\n0.267202 0.078867 0.935247 O\n0.232798 0.078867 0.435247 O\n0.732798 0.921133 0.064753 O\n0.556293 0.361989 0.616440 O\n0.056293 0.638011 0.883560 O\n0.443707 0.638011 0.383560 O\n0.943707 0.361989 0.116440 O\n0.395937 0.152340 0.551794 O\n0.895937 0.847660 0.948206 O\n0.604063 0.847660 0.448206 O\n0.104063 0.152340 0.051794 O\n0.745835 0.534014 0.540245 O\n0.245835 0.465986 0.959755 O\n0.254165 0.465986 0.459755 O\n0.754165 0.534014 0.040245 O\n0.006031 0.601626 0.644868 O\n0.506031 0.398374 0.855132 O\n0.993969 0.398374 0.355132 O\n0.493969 0.601626 0.144868 O\n",
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"chemical_system": "K-O-Si-Zr",
"density": 2.689773370641405,
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"volume": 1021.5240135411,
"volume_molar": 9.612127186351016,
"formula_full": "K8 Zr4 Si12 O40",
"formula_reduced": "K2ZrSi3O10",
"formula_anonymous": "AB2C3D10",
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"updated_at": "2021-11-28T01:37:56.783000Z",
"spacegroup": 14
},
{
"id": "mp-1200090",
"created_at": "2022-09-04T14:47:09.783436Z",
"structure_string": "Na7 Ti1 Nb2 Si4 P2 O29 F1\n1.0\n5.545385 0.000000 0.000000\n-0.056632 7.279744 0.000000\n-1.416760 -0.558855 14.645856\nNa Ti Nb Si P O F\n7 1 2 4 2 29 1\ndirect\n0.376161 0.124274 0.442074 Na\n0.873629 0.385262 0.441591 Na\n0.381946 0.652364 0.439905 Na\n0.169122 0.871033 0.196807 Na\n0.690750 0.379938 0.078038 Na\n0.576496 0.887531 0.675337 Na\n0.042123 0.864913 0.837454 Na\n0.901433 0.886847 0.432327 Ti\n0.178000 0.375662 0.229249 Nb\n0.569763 0.395139 0.652409 Nb\n0.691495 0.663415 0.246994 Si\n0.677547 0.088795 0.253726 Si\n0.066643 0.683837 0.626276 Si\n0.058009 0.106113 0.633992 Si\n0.566417 0.624530 0.877285 P\n0.184465 0.149958 0.003081 P\n0.926388 0.575439 0.201633 O\n0.671254 0.875614 0.208575 O\n0.714074 0.675132 0.357872 O\n0.414057 0.171851 0.217211 O\n0.032566 0.092074 0.522889 O\n0.711878 0.086567 0.364416 O\n0.312287 0.208342 0.674316 O\n0.200246 0.393732 0.351038 O\n0.075382 0.895041 0.675547 O\n0.895097 0.197415 0.210570 O\n0.033211 0.690754 0.515769 O\n0.442287 0.555979 0.203407 O\n0.110318 0.966728 0.044338 O\n0.133454 0.886902 0.362595 O\n0.819850 0.193785 0.676811 O\n0.546793 0.378454 0.530241 O\n0.122651 0.318500 0.063783 O\n0.328312 0.597634 0.661485 O\n0.466146 0.149405 0.997873 O\n0.051781 0.154351 0.904055 O\n0.698840 0.609436 0.975843 O\n0.624484 0.447773 0.818537 O\n0.840082 0.582394 0.666742 O\n0.636999 0.796023 0.829858 O\n0.284658 0.628196 0.885559 O\n0.117088 0.618711 0.011319 O\n0.051562 0.383982 0.814589 O\n0.633212 0.155776 0.869673 O\n0.710546 0.897125 0.043506 O\n0.596697 0.887373 0.517102 F\n",
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"elements": [
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],
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"density": 2.95428355281523,
"density_atomic": 0.07780280619271074,
"volume": 591.2383145417921,
"volume_molar": 7.74026163668658,
"formula_full": "Na7 Ti1 Nb2 Si4 P2 O29 F1",
"formula_reduced": "Na7TiNb2Si4P2O29F",
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"energy": -322.53057162,
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"spacegroup": 1
},
{
"id": "mp-1212318",
"created_at": "2022-09-04T14:47:09.795320Z",
"structure_string": "Na1 Yb3 Se6\n1.0\n-5.319337 -9.213363 0.000000\n-6.003675 9.608466 0.000000\n0.000000 0.000000 -56.904707\nNa Yb Se\n1 3 6\ndirect\n-0.000000 -0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n-0.000000 0.500000 0.000000 Yb\n-0.000000 -0.000000 0.757633 Se\n-0.000000 -0.000000 0.242367 Se\n0.748624 0.733767 0.000000 Se\n0.251376 0.266233 -0.000000 Se\n0.014857 0.266233 0.000000 Se\n0.985143 0.733767 0.000000 Se\n",
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"volume": 6056.066702024489,
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"formula_full": "Na1 Yb3 Se6",
"formula_reduced": "Na(YbSe2)3",
"formula_anonymous": "AB3C6",
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{
"id": "mp-18395",
"created_at": "2022-09-04T14:47:09.825827Z",
"structure_string": "Ca6 Mn4 O14\n1.0\n2.719852 -9.636842 0.000000\n2.719852 9.636842 0.000000\n0.000000 0.000000 5.336465\nCa Mn O\n6 4 14\ndirect\n0.741089 0.741089 0.250000 Ca\n0.258911 0.258911 0.750000 Ca\n0.923450 0.551037 0.250000 Ca\n0.551037 0.923450 0.250000 Ca\n0.448963 0.076550 0.750000 Ca\n0.076550 0.448963 0.750000 Ca\n0.149367 0.347068 0.250000 Mn\n0.347068 0.149367 0.250000 Mn\n0.850633 0.652932 0.750000 Mn\n0.652932 0.850633 0.750000 Mn\n0.492802 0.886356 0.750000 O\n0.886356 0.492802 0.750000 O\n0.507198 0.113644 0.250000 O\n0.113644 0.507198 0.250000 O\n0.418182 0.581818 0.500000 O\n0.581818 0.418182 0.000000 O\n0.581818 0.418182 0.500000 O\n0.418182 0.581818 0.000000 O\n0.883830 0.116170 0.500000 O\n0.116170 0.883830 0.000000 O\n0.168051 0.168051 0.250000 O\n0.831949 0.831949 0.750000 O\n0.883830 0.116170 0.000000 O\n0.116170 0.883830 0.500000 O\n",
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"formula_full": "Ca6 Mn4 O14",
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"energy": -181.25808792,
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{
"id": "mp-1195318",
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"structure_string": "Zn7 H10 S2 O18\n1.0\n-5.556889 -0.029154 -0.407400\n-0.449346 7.516479 -3.160291\n0.083966 0.025836 -9.029272\nZn H S O\n7 10 2 18\ndirect\n0.500000 0.000000 0.000000 Zn\n0.001060 0.190080 0.812799 Zn\n0.998940 0.809920 0.187201 Zn\n0.497044 0.344325 0.670219 Zn\n0.502956 0.655675 0.329781 Zn\n0.032823 0.352600 0.392330 Zn\n0.967176 0.647400 0.607670 Zn\n0.271457 0.112138 0.601074 H\n0.728543 0.887862 0.398926 H\n0.605175 0.321121 0.400682 H\n0.394825 0.678879 0.599318 H\n0.717087 0.668896 0.054469 H\n0.282913 0.331104 0.945531 H\n0.715189 0.003379 0.739778 H\n0.284811 0.996621 0.260222 H\n0.758819 0.445093 0.854192 H\n0.241181 0.554907 0.145808 H\n0.788586 0.213667 0.181827 S\n0.211414 0.786333 0.818173 S\n0.823092 0.093770 0.086810 O\n0.176908 0.906230 0.913190 O\n0.724620 0.396002 0.070746 O\n0.275380 0.603998 0.929254 O\n0.397074 0.859128 0.688909 O\n0.602926 0.140872 0.311091 O\n0.027106 0.204460 0.257814 O\n0.972894 0.795540 0.742186 O\n0.203961 0.230260 0.594092 O\n0.796039 0.769740 0.405908 O\n0.681422 0.402313 0.438463 O\n0.318578 0.597687 0.561537 O\n0.697801 0.754102 0.106938 O\n0.302199 0.245898 0.893062 O\n0.690966 0.095009 0.785000 O\n0.309034 0.904991 0.215000 O\n0.798302 0.435513 0.749210 O\n0.201698 0.564487 0.250790 O\n",
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{
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"structure_string": "K1 Ca1 Pr1 W1 O6\n1.0\n-0.000000 -4.164729 -4.164729\n4.164729 0.000000 -4.164729\n4.164729 -4.164729 0.000000\nK Ca Pr W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 W\n0.732830 0.267170 0.267170 O\n0.267170 0.732830 0.732830 O\n0.732830 0.267170 0.732830 O\n0.267170 0.732830 0.267170 O\n0.732830 0.732830 0.267170 O\n0.267170 0.267170 0.732830 O\n",
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"formula_full": "K1 Ca1 Pr1 W1 O6",
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{
"id": "mp-1245850",
"created_at": "2022-09-04T14:47:09.783305Z",
"structure_string": "Mn6 Cr2 N6\n1.0\n6.642094 0.035395 0.000000\n-3.362601 5.699122 0.000000\n0.000000 0.000000 3.954221\nMn Cr N\n6 2 6\ndirect\n0.829907 0.659045 0.250000 Mn\n0.828772 0.170486 0.250000 Mn\n0.341659 0.171959 0.250000 Mn\n0.170093 0.340955 0.750000 Mn\n0.171228 0.829514 0.750000 Mn\n0.658341 0.828041 0.750000 Mn\n0.666527 0.332337 0.750000 Cr\n0.333473 0.667663 0.250000 Cr\n0.826610 0.651943 0.750000 N\n0.825291 0.173691 0.750000 N\n0.348235 0.175495 0.750000 N\n0.173390 0.348057 0.250000 N\n0.174709 0.826309 0.250000 N\n0.651765 0.824505 0.250000 N\n",
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{
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{
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"structure_string": "Ti4 Zn8 O16\n1.0\n6.075984 0.000000 0.000000\n0.000000 6.075984 0.000000\n0.000000 0.000000 8.515636\nTi Zn O\n4 8 16\ndirect\n0.500000 0.239276 0.000000 Ti\n0.760724 0.500000 0.250000 Ti\n0.239276 0.500000 0.750000 Ti\n0.500000 0.760724 0.500000 Ti\n0.252757 0.252757 0.375000 Zn\n0.747243 0.252757 0.625000 Zn\n0.252757 0.747243 0.125000 Zn\n0.747243 0.747243 0.875000 Zn\n0.000000 0.244894 0.000000 Zn\n0.755106 0.000000 0.250000 Zn\n0.244894 0.000000 0.750000 Zn\n0.000000 0.755106 0.500000 Zn\n0.973863 0.734282 0.249331 O\n0.265718 0.973863 0.499331 O\n0.734282 0.026137 0.999331 O\n0.973863 0.265718 0.250669 O\n0.026137 0.734282 0.750669 O\n0.026137 0.265718 0.749331 O\n0.734282 0.973863 0.500669 O\n0.265718 0.026137 0.000669 O\n0.514220 0.266332 0.231974 O\n0.733668 0.514220 0.481974 O\n0.266332 0.485780 0.981974 O\n0.514220 0.733668 0.268026 O\n0.485780 0.266332 0.768026 O\n0.485780 0.733668 0.731974 O\n0.266332 0.514220 0.518026 O\n0.733668 0.485780 0.018026 O\n",
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{
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{
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}