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{
"id": "mp-1213235",
"created_at": "2022-09-04T14:39:28.674648Z",
"structure_string": "Cs4 Pt4 Br12\n1.0\n5.142124 0.000000 0.000000\n0.000000 11.553721 0.000000\n0.000000 0.000000 16.002630\nCs Pt Br\n4 4 12\ndirect\n0.750000 0.257356 0.956073 Cs\n0.250000 0.742644 0.043927 Cs\n0.750000 0.242644 0.456073 Cs\n0.250000 0.757356 0.543927 Cs\n0.250000 0.294121 0.691977 Pt\n0.750000 0.705879 0.308023 Pt\n0.250000 0.205879 0.191977 Pt\n0.750000 0.794121 0.808023 Pt\n0.250000 0.175241 0.817237 Br\n0.750000 0.824759 0.182763 Br\n0.250000 0.324759 0.317237 Br\n0.750000 0.675241 0.682763 Br\n0.250000 0.407811 0.563402 Br\n0.750000 0.592189 0.436598 Br\n0.250000 0.092189 0.063402 Br\n0.750000 0.907811 0.936598 Br\n0.750000 0.269744 0.688158 Br\n0.250000 0.730256 0.311842 Br\n0.750000 0.230256 0.188158 Br\n0.250000 0.769744 0.811842 Br\n",
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{
"id": "mp-1076561",
"created_at": "2022-09-04T14:39:28.673187Z",
"structure_string": "Sr4 Ca4 Ti1 Mn7 O24\n1.0\n5.445499 5.445865 0.000000\n-5.445499 5.445865 0.000000\n0.000000 0.003530 7.703495\nSr Ca Ti Mn O\n4 4 1 7 24\ndirect\n0.248349 0.751853 0.751842 Sr\n0.751704 0.751704 0.751915 Sr\n0.751853 0.248349 0.751842 Sr\n0.248201 0.248201 0.248097 Sr\n0.247493 0.752199 0.247649 Ca\n0.752475 0.752475 0.247658 Ca\n0.247706 0.247706 0.752241 Ca\n0.752199 0.247493 0.247649 Ca\n0.500003 0.500003 0.497393 Ti\n0.000109 0.499946 0.000817 Mn\n0.499946 0.499946 0.000362 Mn\n0.000071 0.499919 0.498791 Mn\n0.000068 0.000068 0.000885 Mn\n0.499946 0.000109 0.000817 Mn\n0.000098 0.000098 0.499055 Mn\n0.499919 0.000071 0.498791 Mn\n0.999998 0.750176 0.006636 O\n0.499942 0.749903 0.006858 O\n0.000012 0.749879 0.493330 O\n0.499971 0.752672 0.495475 O\n0.999981 0.249840 0.000929 O\n0.500068 0.250054 0.000776 O\n0.999976 0.250119 0.499300 O\n0.500057 0.247333 0.498683 O\n0.003035 0.497037 0.749971 O\n0.498302 0.498302 0.752727 O\n0.997016 0.502903 0.250131 O\n0.501521 0.501521 0.247335 O\n0.002867 0.002867 0.750164 O\n0.497037 0.003035 0.749971 O\n0.997202 0.997202 0.249791 O\n0.502903 0.997016 0.250131 O\n0.250054 0.500068 0.000776 O\n0.749903 0.499942 0.006858 O\n0.247333 0.500057 0.498683 O\n0.752672 0.499971 0.495475 O\n0.249840 0.999981 0.000929 O\n0.750176 0.999998 0.006636 O\n0.250119 0.999976 0.499300 O\n0.749879 0.000012 0.493330 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.823548921702376,
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"volume": 456.9012587515363,
"volume_molar": 6.878809234057334,
"formula_full": "Sr4 Ca4 Ti1 Mn7 O24",
"formula_reduced": "Sr4Ca4TiMn7O24",
"formula_anonymous": "AB4C4D7E24",
"energy": -308.56582543,
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"updated_at": "2021-11-28T01:34:24.900000Z",
"spacegroup": 8
},
{
"id": "mp-1201411",
"created_at": "2022-09-04T14:39:28.671533Z",
"structure_string": "Sm8 Sn24 Ru8\n1.0\n9.792311 0.000000 0.000000\n0.000000 9.792311 0.000000\n0.000000 0.000000 9.792311\nSm Sn Ru\n8 24 8\ndirect\n0.000000 0.500000 0.750000 Sm\n0.500000 0.250000 0.000000 Sm\n0.750000 0.000000 0.500000 Sm\n0.000000 0.500000 0.250000 Sm\n0.500000 0.750000 0.000000 Sm\n0.250000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.812786 0.344037 0.500000 Sn\n0.655963 0.500000 0.812786 Sn\n0.500000 0.187214 0.655963 Sn\n0.187214 0.655963 0.500000 Sn\n0.344037 0.500000 0.187214 Sn\n0.500000 0.812786 0.344037 Sn\n0.812786 0.655963 0.500000 Sn\n0.655963 0.500000 0.187214 Sn\n0.187214 0.344037 0.500000 Sn\n0.344037 0.500000 0.812786 Sn\n0.500000 0.812786 0.655963 Sn\n0.500000 0.187214 0.344037 Sn\n0.312786 0.000000 0.844037 Sn\n0.155963 0.312786 0.000000 Sn\n0.000000 0.155963 0.687214 Sn\n0.687214 0.000000 0.155963 Sn\n0.844037 0.687214 0.000000 Sn\n0.000000 0.844037 0.312786 Sn\n0.312786 0.000000 0.155963 Sn\n0.155963 0.687214 0.000000 Sn\n0.687214 0.000000 0.844037 Sn\n0.844037 0.312786 0.000000 Sn\n0.000000 0.155963 0.312786 Sn\n0.000000 0.844037 0.687214 Sn\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"elements": [
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"density": 8.595530065895366,
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"volume": 938.9783830146182,
"volume_molar": 14.13664998277806,
"formula_full": "Sm8 Sn24 Ru8",
"formula_reduced": "SmSn3Ru",
"formula_anonymous": "ABC3",
"energy": -226.80839776,
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"updated_at": "2021-11-28T01:34:43.526000Z",
"spacegroup": 223
},
{
"id": "mp-755371",
"created_at": "2022-09-04T14:39:28.669702Z",
"structure_string": "Li2 Mn1 Cu1 O4\n1.0\n5.090076 -0.287471 -0.000028\n1.969192 4.702530 -0.000023\n-3.529651 -2.207537 2.942795\nLi Mn Cu O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.999999 0.000000 Mn\n0.750000 0.250001 0.500000 Cu\n0.516611 0.016610 0.499999 O\n0.231139 0.231139 0.000000 O\n0.983390 0.483389 0.500001 O\n0.768861 0.768861 0.000000 O\n",
"nsites": 8,
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"elements": [
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"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.522168252905709,
"density_atomic": 0.11094979936357423,
"volume": 72.10468199031705,
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"formula_full": "Li2 Mn1 Cu1 O4",
"formula_reduced": "Li2MnCuO4",
"formula_anonymous": "ABC2D4",
"energy": -51.268232870000006,
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},
{
"id": "mp-758636",
"created_at": "2022-09-04T14:39:28.669285Z",
"structure_string": "Li4 Fe6 P8 O28\n1.0\n5.293614 0.000000 0.000000\n2.040263 6.286326 0.000000\n2.126585 1.786590 15.789152\nLi Fe P O\n4 6 8 28\ndirect\n0.068100 0.233459 0.991002 Li\n0.362551 0.696387 0.120443 Li\n0.637449 0.303613 0.879557 Li\n0.931900 0.766541 0.008998 Li\n0.162374 0.288190 0.576086 Fe\n0.034995 0.623965 0.812146 Fe\n0.253143 0.970733 0.333165 Fe\n0.746857 0.029267 0.666835 Fe\n0.965005 0.376035 0.187854 Fe\n0.837626 0.711810 0.423914 Fe\n0.165662 0.093430 0.788430 P\n0.368518 0.442546 0.318393 P\n0.563459 0.248044 0.074552 P\n0.281038 0.781984 0.538411 P\n0.718962 0.218016 0.461589 P\n0.436541 0.751956 0.925448 P\n0.631482 0.557454 0.681607 P\n0.834338 0.906570 0.211570 P\n0.029410 0.032525 0.221115 O\n0.256172 0.328708 0.076846 O\n0.216051 0.303304 0.290433 O\n0.022927 0.284280 0.839656 O\n0.180750 0.659849 0.340574 O\n0.136603 0.615829 0.534342 O\n0.329534 0.142294 0.706389 O\n0.606192 0.060822 0.153542 O\n0.106918 0.975310 0.581283 O\n0.707846 0.142856 0.995162 O\n0.463622 0.320553 0.408437 O\n0.314843 0.579167 0.909502 O\n0.574409 0.158770 0.548207 O\n0.602454 0.468996 0.257489 O\n0.397546 0.531004 0.742511 O\n0.425591 0.841230 0.451793 O\n0.685157 0.420833 0.090498 O\n0.536378 0.679447 0.591563 O\n0.292154 0.857144 0.004838 O\n0.893082 0.024690 0.418717 O\n0.393808 0.939178 0.846458 O\n0.670466 0.857706 0.293611 O\n0.863397 0.384171 0.465658 O\n0.819250 0.340151 0.659426 O\n0.977073 0.715720 0.160344 O\n0.783949 0.696696 0.709567 O\n0.743828 0.671292 0.923154 O\n0.970590 0.967475 0.778885 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.3456153286496577,
"density_atomic": 0.08754873124033416,
"volume": 525.4216634359124,
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"formula_full": "Li4 Fe6 P8 O28",
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"energy": -353.2259198,
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"spacegroup": 2
},
{
"id": "mp-698021",
"created_at": "2022-09-04T14:39:28.668715Z",
"structure_string": "Ca2 H24 I4 O28\n1.0\n2.887158 10.046578 0.000000\n-2.887158 10.046578 0.000000\n0.000000 6.042864 10.015290\nCa H I O\n2 24 4 28\ndirect\n0.412631 0.587369 0.750000 Ca\n0.587369 0.412631 0.250000 Ca\n0.633087 0.851683 0.182454 H\n0.148317 0.366913 0.317546 H\n0.366913 0.148317 0.817546 H\n0.851683 0.633087 0.682454 H\n0.487231 0.175819 0.982229 H\n0.824181 0.512769 0.517771 H\n0.512769 0.824181 0.017771 H\n0.175819 0.487231 0.482229 H\n0.214935 0.693645 0.551079 H\n0.306355 0.785065 0.948921 H\n0.785065 0.306355 0.448921 H\n0.693645 0.214935 0.051079 H\n0.095195 0.661847 0.694638 H\n0.338153 0.904805 0.805362 H\n0.904805 0.338153 0.305362 H\n0.661847 0.095195 0.194638 H\n0.798487 0.353275 0.850883 H\n0.646725 0.201513 0.649117 H\n0.201513 0.646725 0.149117 H\n0.353275 0.798487 0.350883 H\n0.903083 0.123534 0.855523 H\n0.876466 0.096917 0.644477 H\n0.096917 0.876466 0.144477 H\n0.123534 0.903083 0.355523 H\n0.043036 0.598650 0.023666 I\n0.401350 0.956964 0.476334 I\n0.956964 0.401350 0.976334 I\n0.598650 0.043036 0.523666 I\n0.027084 0.804989 0.905018 O\n0.195011 0.972916 0.594982 O\n0.972916 0.195011 0.094982 O\n0.804989 0.027084 0.405018 O\n0.139302 0.519485 0.165539 O\n0.480515 0.860698 0.334461 O\n0.860698 0.480515 0.834461 O\n0.519485 0.139302 0.665539 O\n0.693308 0.880988 0.086847 O\n0.119012 0.306692 0.413153 O\n0.306692 0.119012 0.913153 O\n0.880988 0.693308 0.586847 O\n0.378816 0.341917 0.927634 O\n0.658083 0.621184 0.572366 O\n0.621184 0.658083 0.072366 O\n0.341917 0.378816 0.427634 O\n0.946819 0.627332 0.886711 O\n0.372668 0.053181 0.613289 O\n0.053181 0.372668 0.113289 O\n0.627332 0.946819 0.386711 O\n0.164447 0.705700 0.646371 O\n0.294300 0.835553 0.853629 O\n0.835553 0.294300 0.353629 O\n0.705700 0.164447 0.146371 O\n0.748114 0.296096 0.867253 O\n0.703904 0.251886 0.632747 O\n0.251886 0.703904 0.132747 O\n0.296096 0.748114 0.367253 O\n",
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"volume": 581.008166161506,
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"formula_full": "Ca2 H24 I4 O28",
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"spacegroup": 15
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{
"id": "mp-1212842",
"created_at": "2022-09-04T14:39:28.661481Z",
"structure_string": "Dy2 Hf2 F14\n1.0\n0.000000 -5.682759 0.000000\n-5.943981 0.000000 1.325239\n-0.098578 0.000000 -8.250075\nDy Hf F\n2 2 14\ndirect\n0.697651 0.655942 0.685151 Dy\n0.197651 0.344058 0.314849 Dy\n0.707823 0.811591 0.223590 Hf\n0.207823 0.188409 0.776410 Hf\n0.887814 0.452206 0.476710 F\n0.387814 0.547794 0.523290 F\n0.425625 0.926497 0.768092 F\n0.925625 0.073503 0.231908 F\n0.945108 0.962258 0.760360 F\n0.445108 0.037742 0.239640 F\n0.995758 0.454610 0.786830 F\n0.495758 0.545390 0.213170 F\n0.704168 0.755749 0.977113 F\n0.204168 0.244251 0.022887 F\n0.711429 0.860389 0.472062 F\n0.211429 0.139611 0.527938 F\n0.500986 0.378222 0.782095 F\n0.000986 0.621778 0.217905 F\n",
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{
"id": "mp-647035",
"created_at": "2022-09-04T14:39:28.660252Z",
"structure_string": "La8 C10 Cl4\n1.0\n-3.987301 0.000000 0.000000\n-0.005336 -10.190288 0.000000\n1.969129 1.168950 11.246161\nLa C Cl\n8 10 4\ndirect\n0.622729 0.352016 0.233843 La\n0.175675 0.024885 0.349930 La\n0.048141 0.649870 0.091397 La\n0.273803 0.333541 0.548881 La\n0.726197 0.666459 0.451119 La\n0.377271 0.647984 0.766157 La\n0.951859 0.350130 0.908604 La\n0.824325 0.975115 0.650070 La\n0.854563 0.452597 0.712064 C\n0.747098 0.131495 0.497281 C\n0.474904 0.534191 0.952705 C\n0.525096 0.465809 0.047295 C\n0.807455 0.522953 0.621375 C\n0.252902 0.868505 0.502719 C\n0.192545 0.477047 0.378625 C\n0.145437 0.547403 0.287936 C\n0.703028 0.203605 0.405889 C\n0.296972 0.796395 0.594111 C\n0.608262 0.849955 0.204114 Cl\n0.391738 0.150045 0.795886 Cl\n0.933750 0.837065 0.885376 Cl\n0.066250 0.162935 0.114624 Cl\n",
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{
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