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{
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"results": [
{
"id": "mp-23017",
"created_at": "2022-09-04T14:39:41.316917Z",
"structure_string": "Cs2 Cu4 Br6\n1.0\n5.011808 -6.508168 0.000000\n5.011808 6.508168 0.000000\n0.000000 0.000000 5.622081\nCs Cu Br\n2 4 6\ndirect\n0.678256 0.321744 0.750000 Cs\n0.321744 0.678256 0.250000 Cs\n0.151765 0.151765 0.000000 Cu\n0.848235 0.848235 0.500000 Cu\n0.848235 0.848235 0.000000 Cu\n0.151765 0.151765 0.500000 Cu\n0.115471 0.884529 0.750000 Br\n0.884529 0.115471 0.250000 Br\n0.163013 0.398829 0.750000 Br\n0.836987 0.601171 0.250000 Br\n0.398829 0.163013 0.250000 Br\n0.601171 0.836987 0.750000 Br\n",
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{
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"created_at": "2022-09-04T14:39:41.316275Z",
"structure_string": "Mn3 Co1 P6 O24\n1.0\n7.573518 -4.206065 0.000000\n7.573518 4.206065 0.000000\n5.237617 0.000000 6.900473\nMn Co P O\n3 1 6 24\ndirect\n0.644052 0.644052 0.644052 Mn\n0.856179 0.856179 0.856179 Mn\n0.355902 0.355902 0.355902 Mn\n0.144763 0.144763 0.144763 Co\n0.249753 0.532703 0.966609 P\n0.966609 0.249753 0.532703 P\n0.532703 0.966609 0.249753 P\n0.464485 0.034574 0.752270 P\n0.034574 0.752270 0.464485 P\n0.752270 0.464485 0.034574 P\n0.141109 0.273387 0.511919 O\n0.511919 0.141109 0.273387 O\n0.273387 0.511919 0.141109 O\n0.072218 0.718274 0.943212 O\n0.425919 0.559637 0.780020 O\n0.227524 0.357627 0.985330 O\n0.943212 0.072218 0.718274 O\n0.780020 0.425919 0.559637 O\n0.559637 0.780020 0.425919 O\n0.639850 0.012465 0.775014 O\n0.276520 0.059275 0.929375 O\n0.012465 0.775014 0.639850 O\n0.985330 0.227524 0.357627 O\n0.718274 0.943212 0.072218 O\n0.357627 0.985330 0.227524 O\n0.439946 0.220554 0.575143 O\n0.220554 0.575143 0.439946 O\n0.059275 0.929375 0.276520 O\n0.775014 0.639850 0.012465 O\n0.575143 0.439946 0.220554 O\n0.929375 0.276520 0.059275 O\n0.726708 0.487578 0.860109 O\n0.487578 0.860109 0.726708 O\n0.860109 0.726708 0.487578 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Co-Mn-O-P",
"density": 2.9974700436859663,
"density_atomic": 0.07733862002821046,
"volume": 439.62511857074736,
"volume_molar": 7.786718663719795,
"formula_full": "Mn3 Co1 P6 O24",
"formula_reduced": "Mn3Co(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -257.7067291,
"energy_per_atom": -7.5796096794117656,
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"updated_at": "2021-11-28T01:34:41.096000Z",
"spacegroup": 146
},
{
"id": "mp-1097509",
"created_at": "2022-09-04T14:39:41.322971Z",
"structure_string": "Zr1 Sc1 Cd2\n1.0\n-5.984689 6.123115 9.205433\n5.984689 -6.123115 9.205433\n5.984689 6.123115 -9.205433\nZr Sc Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.251314 0.000000 0.251314 Cd\n0.748686 0.000000 0.748686 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.0029644339315324044,
"volume": 1349.330122507497,
"volume_molar": 203.14639823620476,
"formula_full": "Zr1 Sc1 Cd2",
"formula_reduced": "ZrScCd2",
"formula_anonymous": "ABC2",
"energy": -7.12596658,
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"spacegroup": 71
},
{
"id": "mp-757908",
"created_at": "2022-09-04T14:39:41.330182Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.416126 0.000000 0.000000\n0.000000 6.958495 0.000000\n0.000000 3.402175 8.688983\nLi Fe P O\n4 4 8 28\ndirect\n0.575898 0.192198 0.910958 Li\n0.075898 0.807802 0.589042 Li\n0.924102 0.192198 0.410958 Li\n0.424102 0.807802 0.089042 Li\n0.932081 0.310145 0.807206 Fe\n0.432081 0.689855 0.692794 Fe\n0.567919 0.310145 0.307206 Fe\n0.067919 0.689855 0.192794 Fe\n0.717929 0.527063 0.529972 P\n0.217929 0.472937 0.970028 P\n0.736984 0.932219 0.241948 P\n0.236984 0.067781 0.258052 P\n0.763016 0.932219 0.741948 P\n0.263016 0.067781 0.758052 P\n0.782071 0.527063 0.029972 P\n0.282071 0.472937 0.470028 P\n0.582686 0.500298 0.645476 O\n0.881666 0.521870 0.607488 O\n0.781209 0.366332 0.951527 O\n0.281209 0.633668 0.548473 O\n0.381666 0.478130 0.892512 O\n0.691745 0.749350 0.403677 O\n0.082686 0.499702 0.854524 O\n0.243836 0.878067 0.208950 O\n0.902548 0.880149 0.195847 O\n0.609880 0.949681 0.124909 O\n0.808255 0.749350 0.903677 O\n0.109880 0.050319 0.375091 O\n0.256164 0.878067 0.708950 O\n0.597452 0.880149 0.695847 O\n0.402548 0.119851 0.304153 O\n0.743836 0.121933 0.291050 O\n0.890120 0.949681 0.624909 O\n0.191745 0.250650 0.096323 O\n0.390120 0.050319 0.875091 O\n0.097452 0.119851 0.804153 O\n0.756164 0.121933 0.791050 O\n0.917314 0.500298 0.145476 O\n0.308255 0.250650 0.596323 O\n0.618334 0.521870 0.107488 O\n0.718791 0.366332 0.451527 O\n0.218791 0.633668 0.048473 O\n0.118334 0.478130 0.392512 O\n0.417314 0.499702 0.354524 O\n",
"nsites": 44,
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"elements": [
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"P",
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],
"chemical_system": "Fe-Li-O-P",
"density": 3.0900439102772386,
"density_atomic": 0.08646815266355093,
"volume": 508.8578701479232,
"volume_molar": 6.9645766383286265,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -332.59707189,
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},
{
"id": "mp-1192415",
"created_at": "2022-09-04T14:39:41.358948Z",
"structure_string": "Yb4 Tm8 S16\n1.0\n3.838580 0.000000 0.000000\n0.000000 12.816304 0.000000\n0.000000 0.000000 13.012143\nYb Tm S\n4 8 16\ndirect\n0.250000 0.368609 0.583687 Yb\n0.250000 0.868609 0.916313 Yb\n0.750000 0.631391 0.416313 Yb\n0.750000 0.131391 0.083687 Yb\n0.250000 0.107353 0.416699 Tm\n0.250000 0.607353 0.083301 Tm\n0.750000 0.892647 0.583301 Tm\n0.750000 0.392647 0.916699 Tm\n0.250000 0.146842 0.797495 Tm\n0.250000 0.646842 0.702505 Tm\n0.750000 0.853158 0.202505 Tm\n0.750000 0.353158 0.297495 Tm\n0.250000 0.216668 0.237051 S\n0.250000 0.716668 0.262949 S\n0.750000 0.783332 0.762949 S\n0.750000 0.283332 0.737051 S\n0.250000 0.257559 0.974128 S\n0.250000 0.757559 0.525872 S\n0.750000 0.742441 0.025872 S\n0.750000 0.242441 0.474128 S\n0.250000 0.469787 0.382756 S\n0.250000 0.969787 0.117244 S\n0.750000 0.530213 0.617244 S\n0.750000 0.030213 0.882756 S\n0.250000 0.033724 0.618061 S\n0.250000 0.533724 0.881939 S\n0.750000 0.966276 0.381939 S\n0.750000 0.466276 0.118061 S\n",
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],
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"density": 6.631964215388252,
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"volume": 640.1506986930336,
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"formula_full": "Yb4 Tm8 S16",
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"energy": -175.97283542,
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"spacegroup": 62
},
{
"id": "mp-1213331",
"created_at": "2022-09-04T14:39:41.362324Z",
"structure_string": "Ga8 P8 H36 N8 O36 F4\n1.0\n9.720033 0.000000 0.000000\n0.000000 9.885722 0.000000\n0.000000 0.000000 10.100971\nGa P H N O F\n8 8 36 8 36 4\ndirect\n0.155165 0.521308 0.177552 Ga\n0.344835 0.478692 0.677552 Ga\n0.844835 0.021308 0.322448 Ga\n0.655165 0.978692 0.822448 Ga\n0.398440 0.260973 0.141099 Ga\n0.101560 0.739027 0.641099 Ga\n0.601560 0.760973 0.358901 Ga\n0.898440 0.239027 0.858901 Ga\n0.078929 0.202738 0.142011 P\n0.421071 0.797262 0.642011 P\n0.921071 0.702738 0.357989 P\n0.578929 0.297262 0.857989 P\n0.422487 0.483935 0.363539 P\n0.077513 0.516065 0.863539 P\n0.577513 0.983935 0.136461 P\n0.922487 0.016065 0.636461 P\n0.250394 0.177904 0.749037 H\n0.249606 0.822096 0.249037 H\n0.749606 0.677904 0.750963 H\n0.750394 0.322096 0.250963 H\n0.721567 0.382202 0.094785 H\n0.778433 0.617798 0.594785 H\n0.278433 0.882202 0.405215 H\n0.221567 0.117798 0.905215 H\n0.119607 0.326456 0.549385 H\n0.380393 0.673544 0.049385 H\n0.880393 0.826456 0.950615 H\n0.619607 0.173544 0.450615 H\n0.359155 0.064340 0.815795 H\n0.140845 0.935660 0.315795 H\n0.640845 0.564340 0.684205 H\n0.859155 0.435660 0.184205 H\n0.494839 0.066660 0.493317 H\n0.005161 0.933340 0.993317 H\n0.505161 0.566660 0.006683 H\n0.994839 0.433340 0.506683 H\n0.046659 0.321592 0.392964 H\n0.453341 0.678408 0.892964 H\n0.953341 0.821592 0.107036 H\n0.546659 0.178408 0.607036 H\n0.460393 0.232719 0.469014 H\n0.039607 0.767281 0.969014 H\n0.539607 0.732719 0.030986 H\n0.960393 0.267281 0.530986 H\n0.198973 0.015285 0.771975 H\n0.301027 0.984715 0.271975 H\n0.801027 0.515285 0.728025 H\n0.698973 0.484715 0.228025 H\n0.207774 0.564611 0.489934 H\n0.292226 0.435389 0.989934 H\n0.792226 0.064611 0.010066 H\n0.707774 0.935389 0.510066 H\n0.029661 0.336514 0.494146 N\n0.470339 0.663486 0.994146 N\n0.970339 0.836514 0.005854 N\n0.529661 0.163486 0.505854 N\n0.257133 0.093187 0.811821 N\n0.242867 0.906813 0.311821 N\n0.742867 0.593187 0.688179 N\n0.757133 0.406813 0.188179 N\n0.232769 0.156809 0.130032 O\n0.267231 0.843191 0.630032 O\n0.767231 0.656809 0.369968 O\n0.732769 0.343191 0.869968 O\n0.453883 0.341914 0.301697 O\n0.046117 0.658086 0.801697 O\n0.546117 0.841914 0.198303 O\n0.953883 0.158086 0.698303 O\n0.308577 0.429858 0.087365 O\n0.191423 0.570142 0.587365 O\n0.691423 0.929858 0.412635 O\n0.808577 0.070142 0.912635 O\n0.267452 0.518751 0.342963 O\n0.232548 0.481249 0.842963 O\n0.732548 0.018751 0.157037 O\n0.767452 0.981249 0.657037 O\n0.065342 0.337951 0.218740 O\n0.434658 0.662049 0.718740 O\n0.934658 0.837951 0.281260 O\n0.565342 0.162049 0.781260 O\n0.029765 0.216635 0.996743 O\n0.470235 0.783365 0.496743 O\n0.970235 0.716635 0.503257 O\n0.529765 0.283365 0.003257 O\n0.003019 0.089639 0.216540 O\n0.496981 0.910361 0.716540 O\n0.996981 0.589639 0.283460 O\n0.503019 0.410361 0.783460 O\n0.045690 0.529770 0.012509 O\n0.454310 0.470230 0.512509 O\n0.954310 0.029770 0.487490 O\n0.545690 0.970230 0.987491 O\n0.481918 0.089000 0.203245 O\n0.018082 0.911000 0.703245 O\n0.518082 0.589000 0.296755 O\n0.981918 0.411000 0.796755 O\n0.228427 0.701844 0.137621 F\n0.271573 0.298156 0.637621 F\n0.771573 0.201844 0.362379 F\n0.728427 0.798156 0.862379 F\n",
"nsites": 100,
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],
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"volume": 970.5976980424334,
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"formula_full": "Ga8 P8 H36 N8 O36 F4",
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"energy": -615.6269636999999,
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"updated_at": "2021-11-28T01:34:26.628000Z",
"spacegroup": 19
},
{
"id": "mp-1094998",
"created_at": "2022-09-04T14:39:41.364285Z",
"structure_string": "Ca1 Mg1\n1.0\n4.036242 0.000000 0.000000\n0.000000 4.036242 0.000000\n0.000000 0.000000 3.840635\nCa Mg\n1 1\ndirect\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Mg\n",
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{
"id": "mp-23801",
"created_at": "2022-09-04T14:39:41.323529Z",
"structure_string": "K8 H8 Ir4 Cl20 O4\n1.0\n7.614839 0.000000 0.000000\n0.000000 9.244485 0.000000\n0.000000 0.000000 13.887167\nK H Ir Cl O\n8 8 4 20 4\ndirect\n0.377374 0.497264 0.654055 K\n0.877374 0.997264 0.845945 K\n0.377374 0.002736 0.654055 K\n0.122626 0.497264 0.154055 K\n0.122626 0.002736 0.154055 K\n0.622626 0.997264 0.345945 K\n0.622626 0.502736 0.345945 K\n0.877374 0.502736 0.845945 K\n0.471737 0.663435 0.963800 H\n0.971737 0.336565 0.536200 H\n0.528263 0.163435 0.036200 H\n0.028263 0.836565 0.463800 H\n0.028263 0.663435 0.463800 H\n0.471737 0.836565 0.963800 H\n0.528263 0.336565 0.036200 H\n0.971737 0.163435 0.536200 H\n0.307225 0.250000 0.897008 Ir\n0.807225 0.750000 0.602992 Ir\n0.692775 0.750000 0.102992 Ir\n0.192775 0.250000 0.397008 Ir\n0.429859 0.750000 0.195672 Cl\n0.070141 0.750000 0.695672 Cl\n0.570141 0.250000 0.804328 Cl\n0.196711 0.506421 0.398083 Cl\n0.196711 0.993579 0.398083 Cl\n0.696711 0.006421 0.101917 Cl\n0.803289 0.493579 0.601917 Cl\n0.046876 0.250000 0.991274 Cl\n0.803289 0.006421 0.601917 Cl\n0.303289 0.993579 0.898083 Cl\n0.303289 0.506421 0.898083 Cl\n0.696711 0.493579 0.101917 Cl\n0.363910 0.250000 0.257006 Cl\n0.863910 0.750000 0.242994 Cl\n0.636090 0.750000 0.742994 Cl\n0.136090 0.250000 0.757006 Cl\n0.453124 0.250000 0.491274 Cl\n0.953124 0.750000 0.008726 Cl\n0.546876 0.750000 0.508726 Cl\n0.929859 0.250000 0.304328 Cl\n0.452903 0.250000 0.026166 O\n0.547097 0.750000 0.973834 O\n0.047097 0.250000 0.526166 O\n0.952903 0.750000 0.473834 O\n",
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