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{
"id": "mp-759023",
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"structure_string": "Li16 Mn16 F48\n1.0\n-6.139209 6.139209 6.196351\n6.139209 -6.139209 6.196351\n6.139209 6.139209 -6.196351\nLi Mn F\n16 16 48\ndirect\n0.748643 0.871965 0.371365 Li\n0.375000 0.625000 0.250000 Li\n0.621965 0.750600 0.623322 Li\n0.875000 0.625000 0.250000 Li\n0.750000 0.250000 0.500000 Li\n0.375000 0.625000 0.750000 Li\n0.250000 0.750000 0.500000 Li\n0.127278 0.998643 0.376678 Li\n0.249400 0.872722 0.871365 Li\n0.375000 0.125000 0.750000 Li\n0.500600 0.377278 0.628635 Li\n0.622722 0.251357 0.123322 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.128035 0.499400 0.876678 Li\n0.001357 0.378035 0.128635 Li\n0.744669 0.744669 0.000000 Mn\n0.375000 0.125000 0.250000 Mn\n0.494669 0.994669 0.500000 Mn\n0.633392 0.521681 0.365914 Mn\n0.594233 0.982521 0.865914 Mn\n0.732521 0.366608 0.888289 Mn\n0.271681 0.405767 0.388289 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.478319 0.844233 0.111711 Mn\n0.017479 0.883392 0.611711 Mn\n0.155767 0.267479 0.634086 Mn\n0.116608 0.728319 0.134086 Mn\n0.005331 0.505331 0.500000 Mn\n0.875000 0.125000 0.750000 Mn\n0.255331 0.255331 0.000000 Mn\n0.799743 0.726829 0.385114 F\n0.782543 0.715336 0.618231 F\n0.290583 0.757261 0.344921 F\n0.556640 0.082587 0.345511 F\n0.579746 0.760972 0.779342 F\n0.650977 0.941026 0.647510 F\n0.293517 0.003467 0.352490 F\n0.054339 0.709417 0.466678 F\n0.507261 0.662340 0.966678 F\n0.981630 0.800404 0.220658 F\n0.737076 0.211129 0.654489 F\n0.832587 0.987076 0.025946 F\n0.788871 0.443360 0.525946 F\n0.412340 0.945661 0.655079 F\n0.408284 0.835370 0.885114 F\n0.465336 0.347105 0.432793 F\n0.835689 0.217457 0.932793 F\n0.753467 0.900977 0.209951 F\n0.058974 0.706483 0.709951 F\n0.550404 0.829746 0.318774 F\n0.239028 0.018370 0.818774 F\n0.097105 0.164311 0.381769 F\n0.164630 0.049743 0.572914 F\n0.273171 0.658284 0.072914 F\n0.476829 0.591716 0.427086 F\n0.585370 0.200257 0.927086 F\n0.652895 0.085689 0.118231 F\n0.199596 0.420254 0.181226 F\n0.510972 0.231630 0.681226 F\n0.691026 0.543517 0.790049 F\n0.996532 0.349023 0.290049 F\n0.284664 0.902895 0.067207 F\n0.914311 0.032543 0.567207 F\n0.341716 0.414630 0.614886 F\n0.337660 0.304339 0.844921 F\n0.917413 0.262924 0.474054 F\n0.961129 0.806640 0.974054 F\n0.012924 0.038871 0.845511 F\n0.768370 0.449596 0.279342 F\n0.695661 0.540583 0.033322 F\n0.242739 0.587660 0.533322 F\n0.456483 0.246533 0.147510 F\n0.099023 0.308974 0.852490 F\n0.170254 0.489028 0.720658 F\n0.193360 0.167413 0.154489 F\n0.459417 0.492739 0.155079 F\n0.967457 0.534664 0.881769 F\n0.950257 0.523171 0.114886 F\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.380928975934651,
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"volume": 934.1590796201106,
"volume_molar": 7.032046837130442,
"formula_full": "Li16 Mn16 F48",
"formula_reduced": "LiMnF3",
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"spacegroup": 88
},
{
"id": "mp-1232299",
"created_at": "2022-09-04T14:44:22.786988Z",
"structure_string": "Mg2 In2 S6\n1.0\n5.903285 3.393720 0.000000\n-5.903285 3.393720 0.000000\n0.000000 3.237509 5.655071\nMg In S\n2 2 6\ndirect\n0.670342 0.329658 0.000000 Mg\n0.329658 0.670342 0.000000 Mg\n0.841861 0.841861 0.345025 In\n0.158139 0.158139 0.654975 In\n0.520684 0.873277 0.260727 S\n0.479316 0.126723 0.739273 S\n0.126723 0.479316 0.739273 S\n0.873277 0.520684 0.260727 S\n0.747997 0.747997 0.769893 S\n0.252003 0.252003 0.230107 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.449025661509575,
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"volume": 226.58847478864658,
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"formula_full": "Mg2 In2 S6",
"formula_reduced": "MgInS3",
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{
"id": "mp-1232357",
"created_at": "2022-09-04T14:44:26.788350Z",
"structure_string": "Nd6 Mg6 Se18\n1.0\n7.035993 0.000000 0.000000\n-3.517997 6.093349 0.000000\n0.000000 0.000000 19.649052\nNd Mg Se\n6 6 18\ndirect\n0.000000 0.000000 0.352471 Nd\n0.000000 0.000000 0.647529 Nd\n0.666667 0.333333 0.685804 Nd\n0.666667 0.333333 0.980862 Nd\n0.333333 0.666667 0.019138 Nd\n0.333333 0.666667 0.314196 Nd\n0.000000 0.000000 0.162489 Mg\n0.000000 0.000000 0.837511 Mg\n0.666667 0.333333 0.495822 Mg\n0.666667 0.333333 0.170844 Mg\n0.333333 0.666667 0.829156 Mg\n0.333333 0.666667 0.504178 Mg\n0.994234 0.373300 0.582634 Se\n0.005766 0.626700 0.417366 Se\n0.626700 0.620933 0.582634 Se\n0.373300 0.379067 0.417366 Se\n0.379067 0.005766 0.582634 Se\n0.620933 0.994234 0.417366 Se\n0.660901 0.706633 0.915967 Se\n0.672433 0.960033 0.750699 Se\n0.293367 0.954266 0.915967 Se\n0.039967 0.712400 0.750699 Se\n0.045734 0.339099 0.915967 Se\n0.287600 0.327567 0.750699 Se\n0.327567 0.039967 0.249301 Se\n0.339099 0.293367 0.084033 Se\n0.960033 0.287600 0.249301 Se\n0.706633 0.045734 0.084033 Se\n0.712400 0.672433 0.249301 Se\n0.954266 0.660901 0.084033 Se\n",
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"elements": [
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],
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"density": 4.795014906767494,
"density_atomic": 0.0356121505534056,
"volume": 842.4091085151018,
"volume_molar": 16.910354096613524,
"formula_full": "Nd6 Mg6 Se18",
"formula_reduced": "NdMgSe3",
"formula_anonymous": "ABC3",
"energy": -145.34899596,
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"updated_at": "2021-11-28T01:36:37.494000Z",
"spacegroup": 148
},
{
"id": "mp-772548",
"created_at": "2022-09-04T14:44:31.131222Z",
"structure_string": "Sm2 Cu2 O6\n1.0\n4.561664 -2.765065 0.000000\n4.561664 2.765065 0.000000\n2.885612 0.000000 4.486380\nSm Cu O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.750000 0.173498 0.326502 O\n0.673498 0.250000 0.826502 O\n0.826502 0.673498 0.250000 O\n0.173498 0.326502 0.750000 O\n0.326502 0.750000 0.173498 O\n0.250000 0.826502 0.673498 O\n",
"nsites": 10,
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],
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"density": 7.685406908840517,
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"volume": 113.17609099040732,
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"formula_full": "Sm2 Cu2 O6",
"formula_reduced": "SmCuO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-540839",
"created_at": "2022-09-04T14:44:30.367453Z",
"structure_string": "Cs4 Pb4 I12\n1.0\n4.878714 0.000000 0.000000\n0.000000 10.811909 0.000000\n0.000000 0.000000 18.213174\nCs Pb I\n4 4 12\ndirect\n0.750000 0.581606 0.172203 Cs\n0.250000 0.418394 0.827797 Cs\n0.750000 0.081606 0.327797 Cs\n0.250000 0.918394 0.672203 Cs\n0.250000 0.661221 0.439206 Pb\n0.750000 0.338779 0.560794 Pb\n0.250000 0.161221 0.060794 Pb\n0.750000 0.838779 0.939206 Pb\n0.750000 0.836222 0.500604 I\n0.250000 0.163778 0.499396 I\n0.750000 0.336222 0.999396 I\n0.250000 0.663778 0.000604 I\n0.250000 0.528690 0.611645 I\n0.750000 0.471310 0.388355 I\n0.250000 0.028690 0.888355 I\n0.750000 0.971310 0.111645 I\n0.250000 0.797225 0.288475 I\n0.750000 0.202775 0.711525 I\n0.250000 0.297225 0.211525 I\n0.750000 0.702775 0.788475 I\n",
"nsites": 20,
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"volume": 960.7123597937926,
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{
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"structure_string": "Mn12 Si4 Ni4\n1.0\n6.053513 0.000000 0.000000\n0.000000 6.053513 0.000000\n0.000000 0.000000 6.053513\nMn Si Ni\n12 4 4\ndirect\n0.123281 0.203598 0.454707 Mn\n0.376719 0.796402 0.954707 Mn\n0.876719 0.703598 0.045293 Mn\n0.454707 0.123281 0.203598 Mn\n0.623281 0.296402 0.545293 Mn\n0.954707 0.376719 0.796402 Mn\n0.045293 0.876719 0.703598 Mn\n0.545293 0.623281 0.296402 Mn\n0.203598 0.454707 0.123281 Mn\n0.703598 0.045293 0.876719 Mn\n0.296402 0.545293 0.623281 Mn\n0.796402 0.954707 0.376719 Mn\n0.062755 0.062755 0.062755 Si\n0.437245 0.937245 0.562755 Si\n0.937245 0.562755 0.437245 Si\n0.562755 0.437245 0.937245 Si\n0.686714 0.686714 0.686714 Ni\n0.813286 0.313286 0.186714 Ni\n0.313286 0.186714 0.813286 Ni\n0.186714 0.813286 0.313286 Ni\n",
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{
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"structure_string": "Sr3 Bi1 P1\n1.0\n5.776749 0.000000 0.000000\n0.000000 5.776749 0.000000\n0.000000 0.000000 5.776749\nSr Bi P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 P\n",
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{
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{
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{
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{
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{
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}