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{
"id": "mp-1097312",
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"structure_string": "Zr2 Tc1 Ir1\n1.0\n-4.590601 5.647918 7.901044\n4.590601 -5.647918 7.901044\n4.590601 5.647918 -7.901044\nZr Tc Ir\n2 1 1\ndirect\n0.000000 0.241902 0.241902 Zr\n0.000000 0.758098 0.758098 Zr\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "Na2 Nb8 Tl6 P4 O34\n1.0\n5.047113 -10.836757 0.000000\n5.047113 10.836757 0.000000\n0.000000 0.000000 7.491019\nNa Nb Tl P O\n2 8 6 4 34\ndirect\n0.632099 0.632099 0.000000 Na\n0.632099 0.632099 0.500000 Na\n0.038475 0.345789 0.499351 Nb\n0.146538 0.673020 0.750000 Nb\n0.038475 0.345789 0.000649 Nb\n0.001009 0.001009 0.500000 Nb\n0.345789 0.038475 0.999351 Nb\n0.001009 0.001009 0.000000 Nb\n0.345789 0.038475 0.500649 Nb\n0.673020 0.146538 0.250000 Nb\n0.965733 0.687800 0.250000 Tl\n0.317945 0.713819 0.250000 Tl\n0.713819 0.317945 0.750000 Tl\n0.310529 0.366773 0.250000 Tl\n0.366773 0.310529 0.750000 Tl\n0.687800 0.965733 0.750000 Tl\n0.581207 0.351328 0.250000 P\n0.862001 0.686745 0.750000 P\n0.351328 0.581207 0.750000 P\n0.686745 0.862001 0.250000 P\n0.416767 0.116625 0.750000 O\n0.513179 0.653915 0.750000 O\n0.776786 0.899479 0.423761 O\n0.190352 0.060163 0.958776 O\n0.529532 0.073925 0.062538 O\n0.190352 0.060163 0.541224 O\n0.944564 0.000551 0.750000 O\n0.485339 0.272586 0.079683 O\n0.529532 0.073925 0.437462 O\n0.776786 0.899479 0.076239 O\n0.991957 0.285787 0.750000 O\n0.116625 0.416767 0.250000 O\n0.073925 0.529532 0.937462 O\n0.840929 0.235981 0.068415 O\n0.000551 0.944564 0.250000 O\n0.272586 0.485339 0.579683 O\n0.550425 0.700528 0.250000 O\n0.060163 0.190352 0.458776 O\n0.899479 0.776786 0.576239 O\n0.899479 0.776786 0.923761 O\n0.639409 0.957443 0.250000 O\n0.335909 0.703600 0.750000 O\n0.700528 0.550425 0.750000 O\n0.285787 0.991957 0.250000 O\n0.235981 0.840929 0.931585 O\n0.060163 0.190352 0.041224 O\n0.653915 0.513179 0.250000 O\n0.485339 0.272586 0.420317 O\n0.235981 0.840929 0.568415 O\n0.840929 0.235981 0.431585 O\n0.073925 0.529532 0.562538 O\n0.957443 0.639409 0.750000 O\n0.272586 0.485339 0.920317 O\n0.703600 0.335909 0.250000 O\n",
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"formula_full": "Na2 Nb8 Tl6 P4 O34",
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"energy": -431.41446215,
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"spacegroup": 40
},
{
"id": "mp-1217606",
"created_at": "2022-09-04T14:44:15.745231Z",
"structure_string": "Tb2 H36 Br6 O36\n1.0\n5.900710 -10.220329 0.000000\n5.900710 10.220329 0.000000\n0.000000 0.000000 6.794054\nTb H Br O\n2 36 6 36\ndirect\n0.333333 0.666667 0.746760 Tb\n0.666667 0.333333 0.246760 Tb\n0.117656 0.745798 0.757233 H\n0.254202 0.371858 0.757233 H\n0.628142 0.882344 0.757233 H\n0.254202 0.882344 0.757233 H\n0.628142 0.745798 0.757233 H\n0.117656 0.371858 0.757233 H\n0.882344 0.254202 0.257233 H\n0.745798 0.628142 0.257233 H\n0.371858 0.117656 0.257233 H\n0.745798 0.117656 0.257233 H\n0.371858 0.254202 0.257233 H\n0.882344 0.628142 0.257233 H\n0.370728 0.496462 0.060773 H\n0.503538 0.874266 0.060773 H\n0.125734 0.629272 0.060773 H\n0.503538 0.629272 0.060773 H\n0.125734 0.496462 0.060773 H\n0.370728 0.874266 0.060773 H\n0.629321 0.504302 0.939741 H\n0.495698 0.125019 0.939741 H\n0.874981 0.370679 0.939741 H\n0.495698 0.370679 0.939741 H\n0.874981 0.504302 0.939741 H\n0.629321 0.125019 0.939741 H\n0.629272 0.503538 0.560773 H\n0.496462 0.125734 0.560773 H\n0.874266 0.370728 0.560773 H\n0.496462 0.370728 0.560773 H\n0.874266 0.503538 0.560773 H\n0.629272 0.125734 0.560773 H\n0.370679 0.495698 0.439741 H\n0.504302 0.874981 0.439741 H\n0.125019 0.629321 0.439741 H\n0.504302 0.629321 0.439741 H\n0.125019 0.495698 0.439741 H\n0.370679 0.874981 0.439741 H\n0.129907 0.870093 0.257300 Br\n0.129907 0.259815 0.257300 Br\n0.740185 0.870093 0.257300 Br\n0.870093 0.129907 0.757300 Br\n0.870093 0.740185 0.757300 Br\n0.259815 0.129907 0.757300 Br\n0.295629 0.932502 0.251191 O\n0.067498 0.363127 0.251191 O\n0.636873 0.704371 0.251191 O\n0.067498 0.704371 0.251191 O\n0.636873 0.932502 0.251191 O\n0.295629 0.363127 0.251191 O\n0.704371 0.067498 0.751191 O\n0.932502 0.636873 0.751191 O\n0.363127 0.295629 0.751191 O\n0.932502 0.295629 0.751191 O\n0.363127 0.067498 0.751191 O\n0.704371 0.636873 0.751191 O\n0.422815 0.577185 0.983993 O\n0.422815 0.845630 0.983993 O\n0.154370 0.577185 0.983993 O\n0.577055 0.422945 0.014900 O\n0.577055 0.154110 0.014900 O\n0.845890 0.422945 0.014900 O\n0.577185 0.422815 0.483993 O\n0.577185 0.154370 0.483993 O\n0.845630 0.422815 0.483993 O\n0.422945 0.577055 0.514900 O\n0.422945 0.845890 0.514900 O\n0.154110 0.577055 0.514900 O\n0.212698 0.787302 0.736144 O\n0.212698 0.425396 0.736144 O\n0.574604 0.787302 0.736144 O\n0.787302 0.212698 0.236144 O\n0.787302 0.574604 0.236144 O\n0.425396 0.212698 0.236144 O\n0.092253 0.907747 0.041736 O\n0.092253 0.184507 0.041736 O\n0.815493 0.907747 0.041736 O\n0.907747 0.092253 0.541736 O\n0.907747 0.815493 0.541736 O\n0.184507 0.092253 0.541736 O\n",
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"elements": [
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],
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"density": 2.856261975564167,
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"volume_molar": 6.168634703205411,
"formula_full": "Tb2 H36 Br6 O36",
"formula_reduced": "TbH18(BrO6)3",
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"energy": -415.01786117,
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"updated_at": "2021-11-28T01:36:25.441000Z",
"spacegroup": 186
},
{
"id": "mp-569070",
"created_at": "2022-09-04T14:42:10.633872Z",
"structure_string": "In2 Si4 P2 H48 C16\n1.0\n9.477546 0.000000 0.000000\n4.253870 8.912243 0.000000\n1.613052 1.702046 9.702036\nIn Si P H C\n2 4 2 48 16\ndirect\n0.461521 0.352631 0.427587 In\n0.538479 0.647369 0.572413 In\n0.749633 0.189989 0.740724 Si\n0.250367 0.810011 0.259276 Si\n0.322914 0.371828 0.835855 Si\n0.677086 0.628172 0.164145 Si\n0.482221 0.619661 0.327812 P\n0.517779 0.380339 0.672188 P\n0.916706 0.298743 0.574234 H\n0.867053 0.524868 0.530788 H\n0.234404 0.850433 0.649837 H\n0.208357 0.273688 0.484174 H\n0.729165 0.217222 0.989998 H\n0.083294 0.701257 0.425766 H\n0.765596 0.149567 0.350163 H\n0.366513 0.100822 0.842566 H\n0.633487 0.899178 0.157434 H\n0.270835 0.782778 0.010002 H\n0.791643 0.726312 0.515826 H\n0.649375 0.992689 0.861809 H\n0.415139 0.429123 0.031129 H\n0.230247 0.226917 0.720605 H\n0.827732 0.345700 0.182684 H\n0.122430 0.828976 0.498674 H\n0.517367 0.770734 0.959765 H\n0.829312 0.787554 0.100428 H\n0.926649 0.129076 0.923269 H\n0.820929 0.329578 0.880652 H\n0.642201 0.050454 0.410698 H\n0.704019 0.977732 0.684907 H\n0.371413 0.840732 0.758619 H\n0.805381 0.610308 0.681651 H\n0.715223 0.661638 0.909098 H\n0.284777 0.338362 0.090902 H\n0.149420 0.091788 0.196159 H\n0.073351 0.870924 0.076731 H\n0.950028 0.444564 0.118245 H\n0.049972 0.555436 0.881755 H\n0.295981 0.022268 0.315093 H\n0.170688 0.212446 0.899572 H\n0.018088 0.099323 0.626332 H\n0.172268 0.654300 0.817316 H\n0.357799 0.949546 0.589302 H\n0.132947 0.475132 0.469212 H\n0.981912 0.900677 0.373668 H\n0.179071 0.670422 0.119348 H\n0.894462 0.416615 0.297405 H\n0.628587 0.159268 0.241381 H\n0.194619 0.389692 0.318349 H\n0.850580 0.908212 0.803841 H\n0.105538 0.583385 0.702595 H\n0.769753 0.773083 0.279395 H\n0.350625 0.007311 0.138191 H\n0.584861 0.570877 0.968871 H\n0.877570 0.171024 0.501326 H\n0.482633 0.229266 0.040235 H\n0.853130 0.440785 0.194451 C\n0.351901 0.845089 0.651985 C\n0.648099 0.154911 0.348015 C\n0.810592 0.220168 0.898852 C\n0.220130 0.376893 0.425108 C\n0.189408 0.779832 0.101148 C\n0.095926 0.809601 0.403456 C\n0.904074 0.190399 0.596544 C\n0.731796 0.786925 0.177072 C\n0.779870 0.623107 0.574892 C\n0.268204 0.213075 0.822928 C\n0.616885 0.660465 0.984470 C\n0.736029 0.000036 0.776211 C\n0.146870 0.559215 0.805549 C\n0.383115 0.339535 0.015530 C\n0.263971 0.999964 0.223789 C\n",
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"volume": 819.4940452270158,
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"formula_full": "In2 Si4 P2 H48 C16",
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},
{
"id": "mp-6551",
"created_at": "2022-09-04T14:44:08.151275Z",
"structure_string": "Mg12 Fe8 Si12 O48\n1.0\n-5.895286 5.895286 5.895286\n5.895286 -5.895286 5.895286\n5.895286 5.895286 -5.895286\nMg Fe Si O\n12 8 12 48\ndirect\n0.375000 0.750000 0.125000 Mg\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.250000 0.875000 0.625000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.875000 0.750000 0.625000 Mg\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.750000 0.375000 Si\n0.250000 0.625000 0.375000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.875943 0.396502 0.088475 O\n0.787468 0.875943 0.979441 O\n0.396502 0.808027 0.520559 O\n0.691973 0.088475 0.712532 O\n0.808027 0.520559 0.396502 O\n0.979441 0.787468 0.875943 O\n0.088475 0.712532 0.691973 O\n0.979441 0.691973 0.103498 O\n0.787468 0.411525 0.808027 O\n0.411525 0.808027 0.787468 O\n0.712532 0.520559 0.624057 O\n0.088475 0.875943 0.396502 O\n0.396502 0.088475 0.875943 O\n0.103498 0.979441 0.691973 O\n0.520559 0.624057 0.712532 O\n0.808027 0.787468 0.411525 O\n0.103498 0.624057 0.411525 O\n0.624057 0.712532 0.520559 O\n0.875943 0.979441 0.787468 O\n0.691973 0.103498 0.979441 O\n0.520559 0.396502 0.808027 O\n0.712532 0.691973 0.088475 O\n0.624057 0.411525 0.103498 O\n0.411525 0.103498 0.624057 O\n0.124057 0.603498 0.911525 O\n0.212532 0.124057 0.020559 O\n0.603498 0.191973 0.479441 O\n0.308027 0.911525 0.287468 O\n0.191973 0.479441 0.603498 O\n0.020559 0.212532 0.124057 O\n0.911525 0.287468 0.308027 O\n0.020559 0.308027 0.896502 O\n0.212532 0.588475 0.191973 O\n0.588475 0.191973 0.212532 O\n0.287468 0.479441 0.375943 O\n0.911525 0.124057 0.603498 O\n0.603498 0.911525 0.124057 O\n0.896502 0.020559 0.308027 O\n0.479441 0.375943 0.287468 O\n0.191973 0.212532 0.588475 O\n0.896502 0.375943 0.588475 O\n0.375943 0.287468 0.479441 O\n0.124057 0.020559 0.212532 O\n0.308027 0.896502 0.020559 O\n0.479441 0.603498 0.191973 O\n0.287468 0.308027 0.911525 O\n0.375943 0.588475 0.896502 O\n0.588475 0.896502 0.375943 O\n",
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"formula_full": "Mg12 Fe8 Si12 O48",
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},
{
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"created_at": "2022-09-04T14:45:27.990600Z",
"structure_string": "Ba12 Sn8\n1.0\n6.726375 0.000000 0.000000\n0.000000 6.726375 0.000000\n0.000000 0.000000 18.114050\nBa Sn\n12 8\ndirect\n0.341345 0.914387 0.137146 Ba\n0.658655 0.085613 0.637146 Ba\n0.414387 0.158655 0.387146 Ba\n0.585613 0.841345 0.887146 Ba\n0.085613 0.658655 0.362854 Ba\n0.914387 0.341345 0.862854 Ba\n0.158655 0.414387 0.612854 Ba\n0.841345 0.585613 0.112854 Ba\n0.827707 0.172293 0.250000 Ba\n0.172293 0.827707 0.750000 Ba\n0.672293 0.672293 0.500000 Ba\n0.327707 0.327707 0.000000 Ba\n0.330571 0.411959 0.202289 Sn\n0.669429 0.588041 0.702289 Sn\n0.911959 0.169429 0.452289 Sn\n0.088041 0.830571 0.952289 Sn\n0.588041 0.669429 0.297711 Sn\n0.411959 0.330571 0.797711 Sn\n0.169429 0.911959 0.547711 Sn\n0.830571 0.088041 0.047711 Sn\n",
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