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{
"id": "mp-1227732",
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"structure_string": "Ca3 La1 Mn4 O12\n1.0\n-5.455806 0.000180 0.005955\n0.005776 0.000127 -5.420084\n0.000252 -7.654395 0.000179\nCa La Mn O\n3 1 4 12\ndirect\n0.463708 0.490497 0.749992 Ca\n0.958471 0.008983 0.749981 Ca\n0.539043 0.508775 0.250009 Ca\n0.028839 0.995449 0.249988 La\n0.499692 0.999824 0.995795 Mn\n0.000845 0.500149 0.504813 Mn\n0.499844 0.999976 0.504384 Mn\n0.000817 0.500115 0.995105 Mn\n0.211264 0.209596 0.961643 O\n0.716232 0.284263 0.541446 O\n0.782425 0.782517 0.465302 O\n0.284158 0.715901 0.043484 O\n0.782391 0.782453 0.034700 O\n0.284197 0.715850 0.456486 O\n0.211268 0.209596 0.538353 O\n0.716254 0.284190 0.958552 O\n0.026198 0.579369 0.750039 O\n0.517321 0.919417 0.750013 O\n0.982923 0.437310 0.249957 O\n0.494112 0.075774 0.249957 O\n",
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{
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{
"id": "mp-532091",
"created_at": "2022-09-04T14:47:55.041224Z",
"structure_string": "Na52 In8 O38\n1.0\n10.164530 7.253843 0.000000\n-10.164530 7.253843 0.000000\n0.000000 7.197661 10.197360\nNa In O\n52 8 38\ndirect\n0.185634 0.556924 0.857829 Na\n0.440639 0.681672 0.648690 Na\n0.147262 0.590397 0.174034 Na\n0.321084 0.641731 0.411037 Na\n0.734897 0.554360 0.591949 Na\n0.868872 0.617215 0.757167 Na\n0.410434 0.854468 0.458159 Na\n0.355780 0.542569 0.086346 Na\n0.638240 0.683339 0.445964 Na\n0.895637 0.822400 0.518411 Na\n0.085108 0.651030 0.539078 Na\n0.949826 0.602914 0.369316 Na\n0.554360 0.734897 0.091949 Na\n0.816086 0.681398 0.228717 Na\n0.170743 0.759026 0.684731 Na\n0.380302 0.755087 0.874982 Na\n0.617215 0.868872 0.257167 Na\n0.683339 0.638240 0.945964 Na\n0.847212 0.947052 0.301383 Na\n0.822400 0.895637 0.018411 Na\n0.602914 0.949826 0.869316 Na\n0.651030 0.085108 0.039078 Na\n0.759026 0.170743 0.184731 Na\n0.681398 0.816086 0.728717 Na\n0.044929 0.900785 0.163681 Na\n0.055991 0.140358 0.316355 Na\n0.947052 0.847212 0.801383 Na\n0.415769 0.057530 0.256032 Na\n0.238804 0.912551 0.938451 Na\n0.246345 0.113586 0.134652 Na\n0.900785 0.044929 0.663681 Na\n0.140358 0.055991 0.816355 Na\n0.186444 0.350456 0.056229 Na\n0.374227 0.960901 0.682381 Na\n0.456647 0.312606 0.129998 Na\n0.440524 0.129844 0.910510 Na\n0.057530 0.415769 0.756032 Na\n0.912551 0.238804 0.438451 Na\n0.314931 0.258652 0.832297 Na\n0.113586 0.246345 0.634652 Na\n0.350456 0.186444 0.556229 Na\n0.641731 0.321084 0.911037 Na\n0.590397 0.147262 0.674034 Na\n0.960901 0.374227 0.182381 Na\n0.312606 0.456647 0.629998 Na\n0.129844 0.440524 0.410510 Na\n0.258652 0.314931 0.332297 Na\n0.854468 0.410434 0.958159 Na\n0.542569 0.355780 0.586346 Na\n0.556924 0.185634 0.357829 Na\n0.755087 0.380302 0.374982 Na\n0.681672 0.440639 0.148690 Na\n0.497436 0.497438 0.820570 In\n0.497438 0.497436 0.320570 In\n0.181684 0.001176 0.501461 In\n0.000737 0.683751 0.000265 In\n0.314244 0.820130 0.182439 In\n0.683751 0.000737 0.500265 In\n0.001176 0.181684 0.001461 In\n0.820130 0.314244 0.682439 In\n0.366320 0.562435 0.884799 O\n0.251063 0.626689 0.623402 O\n0.496666 0.497419 0.650335 O\n0.691458 0.625084 0.754652 O\n0.497419 0.496666 0.150335 O\n0.609072 0.864730 0.445192 O\n0.625084 0.691458 0.254652 O\n0.387715 0.752748 0.054710 O\n0.446070 0.885532 0.246084 O\n0.857391 0.744137 0.376327 O\n0.043731 0.805543 0.591713 O\n0.942317 0.556662 0.194073 O\n0.153398 0.641976 0.347911 O\n0.864730 0.609072 0.945192 O\n0.744137 0.857391 0.876327 O\n0.556662 0.942317 0.694073 O\n0.805543 0.043731 0.091713 O\n0.353731 0.001080 0.497952 O\n0.999119 0.852603 0.002923 O\n0.065144 0.115851 0.133976 O\n0.250458 0.135981 0.307561 O\n0.195646 0.749551 0.866240 O\n0.261008 0.951987 0.097755 O\n0.001080 0.353731 0.997952 O\n0.852603 0.999119 0.502923 O\n0.115851 0.065144 0.633976 O\n0.749551 0.195646 0.366240 O\n0.135981 0.250458 0.807561 O\n0.951987 0.261008 0.597755 O\n0.626689 0.251063 0.123402 O\n0.374908 0.127389 0.745881 O\n0.431689 0.302886 0.951801 O\n0.641976 0.153398 0.847911 O\n0.127389 0.374908 0.245881 O\n0.302886 0.431689 0.451801 O\n0.562435 0.366320 0.384799 O\n0.752748 0.387715 0.554710 O\n0.885532 0.446070 0.746084 O\n",
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"elements": [
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"In",
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"density": 3.005815327769164,
"density_atomic": 0.06517077338804378,
"volume": 1503.741553234031,
"volume_molar": 9.240554387996292,
"formula_full": "Na52 In8 O38",
"formula_reduced": "Na26In4O19",
"formula_anonymous": "A4B19C26",
"energy": -437.9557607,
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"spacegroup": 9
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{
"id": "mp-1234872",
"created_at": "2022-09-04T14:47:55.565316Z",
"structure_string": "Mg1 Ga4 P6 H6 O18\n1.0\n8.669636 0.000000 0.000000\n-4.334818 7.508125 0.000000\n0.000000 0.000000 7.483622\nMg Ga P H O\n1 4 6 6 18\ndirect\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.538855 Ga\n0.666667 0.333333 0.097084 Ga\n0.666667 0.333333 0.402916 Ga\n0.333333 0.666667 0.961145 Ga\n0.972971 0.358933 0.750000 P\n0.640070 0.899710 0.250000 P\n0.259639 0.359930 0.250000 P\n0.641067 0.614038 0.750000 P\n0.385962 0.027029 0.750000 P\n0.100290 0.740361 0.250000 P\n0.772907 0.794439 0.750000 H\n0.077342 0.890126 0.250000 H\n0.812784 0.922658 0.250000 H\n0.205561 0.978467 0.750000 H\n0.021533 0.227093 0.750000 H\n0.109874 0.187216 0.250000 H\n0.141956 0.544263 0.750000 O\n0.652395 0.081484 0.250000 O\n0.429089 0.347605 0.250000 O\n0.455737 0.597693 0.750000 O\n0.207846 0.765868 0.076030 O\n0.477635 0.147706 0.585497 O\n0.670071 0.522365 0.585497 O\n0.234132 0.441978 0.076030 O\n0.558022 0.792154 0.076030 O\n0.852294 0.329929 0.585497 O\n0.852294 0.329929 0.914503 O\n0.558022 0.792154 0.423970 O\n0.234132 0.441978 0.423970 O\n0.670071 0.522365 0.914503 O\n0.477635 0.147706 0.914503 O\n0.207846 0.765868 0.423970 O\n0.918516 0.570911 0.250000 O\n0.402307 0.858044 0.750000 O\n",
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"formula_full": "Mg1 Ga4 P6 H6 O18",
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{
"id": "mp-1219665",
"created_at": "2022-09-04T14:47:59.091216Z",
"structure_string": "Pu1 Pa1 O4\n1.0\n3.840734 0.000000 0.000000\n0.000000 3.840734 0.000000\n0.000000 0.000000 5.484043\nPu Pa O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Pa\n0.500000 0.000000 0.738198 O\n0.000000 0.500000 0.261802 O\n0.500000 0.000000 0.261802 O\n0.000000 0.500000 0.738198 O\n",
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{
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"structure_string": "Y2 Al1 Ru1\n1.0\n0.000000 3.513421 3.513421\n3.513421 0.000000 3.513421\n3.513421 3.513421 0.000000\nY Al Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ru\n",
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{
"id": "mp-684093",
"created_at": "2022-09-04T14:47:59.102251Z",
"structure_string": "Li4 Bi4 P16 O48\n1.0\n5.244489 -5.924596 0.000000\n5.244489 5.924596 0.000000\n0.000000 0.000000 17.598995\nLi Bi P O\n4 4 16 48\ndirect\n0.794640 0.908605 0.142027 Li\n0.205360 0.091395 0.642027 Li\n0.091395 0.205360 0.357973 Li\n0.908605 0.794640 0.857973 Li\n0.977411 0.587887 0.139998 Bi\n0.587887 0.977411 0.860002 Bi\n0.412113 0.022589 0.360002 Bi\n0.022589 0.412113 0.639998 Bi\n0.689333 0.213880 0.509191 P\n0.349083 0.349083 0.500000 P\n0.715450 0.679622 0.692963 P\n0.744775 0.034244 0.654963 P\n0.255225 0.965756 0.154963 P\n0.359920 0.640080 0.750000 P\n0.320378 0.284550 0.807037 P\n0.034244 0.744775 0.345037 P\n0.965756 0.255225 0.845037 P\n0.284550 0.320378 0.192963 P\n0.650917 0.650917 0.000000 P\n0.640080 0.359920 0.250000 P\n0.310667 0.786120 0.009191 P\n0.679622 0.715450 0.307037 P\n0.786120 0.310667 0.990809 P\n0.213880 0.689333 0.490809 P\n0.939367 0.355651 0.775186 O\n0.195434 0.614552 0.707167 O\n0.898851 0.067377 0.850857 O\n0.534177 0.785492 0.345788 O\n0.355651 0.939367 0.224814 O\n0.222039 0.260859 0.269675 O\n0.349255 0.549752 0.488540 O\n0.260859 0.222039 0.730325 O\n0.511995 0.622998 0.691463 O\n0.644349 0.060633 0.724814 O\n0.650745 0.450248 0.988540 O\n0.622998 0.511995 0.308537 O\n0.285248 0.257282 0.428204 O\n0.067377 0.898851 0.149143 O\n0.614552 0.195434 0.292833 O\n0.834123 0.732778 0.367015 O\n0.310447 0.863292 0.482247 O\n0.165877 0.267222 0.867015 O\n0.899682 0.348934 0.058737 O\n0.742718 0.714752 0.071796 O\n0.863292 0.310447 0.517753 O\n0.377002 0.488005 0.808537 O\n0.101149 0.932623 0.350857 O\n0.689553 0.136708 0.982247 O\n0.639017 0.103876 0.585480 O\n0.732778 0.834123 0.632985 O\n0.488005 0.377002 0.191463 O\n0.348934 0.899682 0.941263 O\n0.714752 0.742718 0.928204 O\n0.103876 0.639017 0.414520 O\n0.100318 0.651066 0.558737 O\n0.651066 0.100318 0.441263 O\n0.465823 0.214508 0.845788 O\n0.385448 0.804566 0.792833 O\n0.257282 0.285248 0.571796 O\n0.804566 0.385448 0.207167 O\n0.739141 0.777961 0.230325 O\n0.360983 0.896124 0.085480 O\n0.267222 0.165877 0.132985 O\n0.060633 0.644349 0.275186 O\n0.450248 0.650745 0.011460 O\n0.214508 0.465823 0.154212 O\n0.549752 0.349255 0.511460 O\n0.932623 0.101149 0.649143 O\n0.777961 0.739141 0.769675 O\n0.896124 0.360983 0.914520 O\n0.136708 0.689553 0.017753 O\n0.785492 0.534177 0.654212 O\n",
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{
"id": "mp-1205633",
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"structure_string": "Cs3 Fe1 F6\n1.0\n-3.361184 3.361184 5.040040\n3.361184 -3.361184 5.040040\n3.361184 3.361184 -5.040040\nCs Fe F\n3 1 6\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Fe\n0.000000 0.288454 0.288454 F\n0.000000 0.711546 0.711546 F\n0.288454 0.000000 0.288454 F\n0.711546 0.000000 0.711546 F\n0.203648 0.203648 0.000000 F\n0.796352 0.796352 0.000000 F\n",
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{
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{
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