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{
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{
"id": "mp-558078",
"created_at": "2022-09-04T14:42:25.524893Z",
"structure_string": "Rb2 Na1 Fe1 F6\n1.0\n0.000000 4.307628 4.307628\n4.307628 0.000000 4.307628\n4.307628 4.307628 0.000000\nRb Na Fe F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.771291 0.228709 0.771291 F\n0.228709 0.228709 0.771291 F\n0.771291 0.771291 0.228709 F\n0.771291 0.228709 0.228709 F\n0.228709 0.771291 0.228709 F\n0.228709 0.771291 0.771291 F\n",
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"formula_full": "Rb2 Na1 Fe1 F6",
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},
{
"id": "mp-23882",
"created_at": "2022-09-04T14:41:06.839941Z",
"structure_string": "Ca12 Al8 H48 O48\n1.0\n-6.357025 6.357025 6.357025\n6.357025 -6.357025 6.357025\n6.357025 6.357025 -6.357025\nCa Al H O\n12 8 48 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.375000 0.750000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.250000 0.875000 0.625000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.875000 0.750000 0.625000 Ca\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.739299 0.789585 0.349663 H\n0.349663 0.739299 0.789585 H\n0.110364 0.050287 0.760701 H\n0.560078 0.710415 0.449713 H\n0.050287 0.789585 0.939922 H\n0.150337 0.939922 0.389636 H\n0.349663 0.110364 0.560078 H\n0.789585 0.349663 0.739299 H\n0.449713 0.389636 0.739299 H\n0.560078 0.349663 0.110364 H\n0.789585 0.939922 0.050287 H\n0.710415 0.760701 0.150337 H\n0.760701 0.150337 0.710415 H\n0.110364 0.560078 0.349663 H\n0.739299 0.449713 0.389636 H\n0.389636 0.739299 0.449713 H\n0.939922 0.050287 0.789585 H\n0.760701 0.110364 0.050287 H\n0.939922 0.389636 0.150337 H\n0.449713 0.560078 0.710415 H\n0.389636 0.150337 0.939922 H\n0.150337 0.710415 0.760701 H\n0.260701 0.210415 0.650337 H\n0.650337 0.260701 0.210415 H\n0.889636 0.949713 0.239299 H\n0.439922 0.289585 0.550287 H\n0.949713 0.210415 0.060078 H\n0.849663 0.060078 0.610364 H\n0.650337 0.889636 0.439922 H\n0.210415 0.650337 0.260701 H\n0.550287 0.610364 0.260701 H\n0.439922 0.650337 0.889636 H\n0.210415 0.060078 0.949713 H\n0.289585 0.239299 0.849663 H\n0.239299 0.849663 0.289585 H\n0.889636 0.439922 0.650337 H\n0.260701 0.550287 0.610364 H\n0.610364 0.260701 0.550287 H\n0.060078 0.949713 0.210415 H\n0.239299 0.889636 0.949713 H\n0.060078 0.610364 0.849663 H\n0.550287 0.439922 0.289585 H\n0.949713 0.239299 0.889636 H\n0.289585 0.550287 0.439922 H\n0.610364 0.849663 0.060078 H\n0.849663 0.289585 0.239299 H\n0.050287 0.760701 0.110364 H\n0.710415 0.449713 0.560078 H\n0.166713 0.474928 0.588016 O\n0.025072 0.191785 0.113088 O\n0.921303 0.308215 0.333287 O\n0.025072 0.333287 0.911984 O\n0.191785 0.578697 0.166713 O\n0.578697 0.166713 0.191785 O\n0.308215 0.474928 0.386912 O\n0.921303 0.113088 0.588016 O\n0.588016 0.921303 0.113088 O\n0.911984 0.025072 0.333287 O\n0.588016 0.166713 0.474928 O\n0.166713 0.191785 0.578697 O\n0.911984 0.386912 0.578697 O\n0.386912 0.308215 0.474928 O\n0.113088 0.025072 0.191785 O\n0.333287 0.911984 0.025072 O\n0.474928 0.588016 0.166713 O\n0.308215 0.333287 0.921303 O\n0.386912 0.578697 0.911984 O\n0.578697 0.911984 0.386912 O\n0.191785 0.113088 0.025072 O\n0.113088 0.588016 0.921303 O\n0.421303 0.088016 0.613088 O\n0.613088 0.421303 0.088016 O\n0.691785 0.666713 0.078697 O\n0.525072 0.411984 0.833287 O\n0.666713 0.088016 0.974928 O\n0.886912 0.974928 0.808215 O\n0.613088 0.691785 0.525072 O\n0.088016 0.613088 0.421303 O\n0.833287 0.808215 0.421303 O\n0.525072 0.613088 0.691785 O\n0.088016 0.974928 0.666713 O\n0.411984 0.078697 0.886912 O\n0.078697 0.886912 0.411984 O\n0.691785 0.525072 0.613088 O\n0.421303 0.833287 0.808215 O\n0.808215 0.421303 0.833287 O\n0.974928 0.666713 0.088016 O\n0.078697 0.691785 0.666713 O\n0.974928 0.808215 0.886912 O\n0.833287 0.525072 0.411984 O\n0.666713 0.078697 0.691785 O\n0.411984 0.833287 0.525072 O\n0.808215 0.886912 0.974928 O\n0.886912 0.411984 0.078697 O\n0.333287 0.921303 0.308215 O\n0.474928 0.386912 0.308215 O\n",
"nsites": 116,
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"elements": [
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"H",
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],
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"density": 2.4451563850625564,
"density_atomic": 0.11288500064582928,
"volume": 1027.5944486543776,
"volume_molar": 5.334757253440737,
"formula_full": "Ca12 Al8 H48 O48",
"formula_reduced": "Ca3Al2(HO)12",
"formula_anonymous": "A2B3C12D12",
"energy": -696.81674243,
"energy_per_atom": -6.0070408830172415,
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"updated_at": "2021-11-28T01:35:23.546000Z",
"spacegroup": 230
},
{
"id": "mp-770997",
"created_at": "2022-09-04T14:42:48.450690Z",
"structure_string": "Li2 Hf1 O3\n1.0\n2.090180 4.809337 0.000000\n-2.090180 4.809337 0.000000\n0.000000 0.659944 3.092668\nLi Hf O\n2 1 3\ndirect\n0.335734 0.335734 0.599137 Li\n0.664266 0.664266 0.400863 Li\n0.000000 0.000000 0.000000 Hf\n0.146429 0.146429 0.405143 O\n0.500000 0.500000 0.000000 O\n0.853571 0.853571 0.594857 O\n",
"nsites": 6,
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"elements": [
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"Hf",
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],
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"density": 6.419445676055266,
"density_atomic": 0.09649816526941649,
"volume": 62.17734796561569,
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"formula_full": "Li2 Hf1 O3",
"formula_reduced": "Li2HfO3",
"formula_anonymous": "AB2C3",
"energy": -47.57470977,
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"updated_at": "2021-11-28T01:35:49.737000Z",
"spacegroup": 12
},
{
"id": "mp-1097019",
"created_at": "2022-09-04T14:47:43.125309Z",
"structure_string": "H24 Pb4 C4 N4 F12\n1.0\n7.091882 0.020710 -0.119524\n0.020831 7.062254 -0.196606\n-0.178817 -0.288534 10.778302\nH Pb C N F\n24 4 4 4 12\nSelective dynamics\ndirect\n0.397768 0.897696 0.693502 T T T H\n0.644398 0.953655 0.695487 T T T H\n0.384441 0.053375 0.900936 T T T H\n0.611220 0.113265 0.902642 T T T H\n0.554852 0.884856 0.901605 T T T H\n0.902631 0.395218 0.687218 T T T H\n0.146459 0.462141 0.696375 T T T H\n0.873155 0.534725 0.897623 T T T H\n0.097825 0.603082 0.905680 T T T H\n0.049512 0.373021 0.897015 T T T H\n0.856511 0.486174 0.186683 T T T H\n0.083291 0.374111 0.194372 T T T H\n0.904288 0.609362 0.399545 T T T H\n0.120282 0.516545 0.406787 T T T H\n0.929649 0.376174 0.393285 T T T H\n0.404020 0.895450 0.187753 T T T H\n0.646529 0.968100 0.196021 T T T H\n0.377150 0.030963 0.399654 T T T H\n0.600762 0.103338 0.405454 T T T H\n0.556654 0.873164 0.396336 T T T H\n0.065932 0.627948 0.200880 T T T H\n0.966608 0.641157 0.697485 T T T H\n0.471729 0.139970 0.694745 T T T H\n0.462135 0.142581 0.199783 T T T H\n0.990588 0.992887 0.026324 T T T Pb\n0.498560 0.500285 0.528544 T T T Pb\n0.012073 0.999294 0.528539 T T T Pb\n0.488342 0.495897 0.026791 T T T Pb\n0.504493 0.001462 0.226914 T T T C\n0.004771 0.499660 0.726224 T T T C\n0.999970 0.496898 0.226446 T T T C\n0.505696 0.999422 0.727289 T T T C\n0.507711 0.000470 0.364428 T T T N\n0.004542 0.501174 0.863803 T T T N\n0.989158 0.498637 0.363560 T T T N\n0.512717 0.011731 0.864952 T T T N\n0.005209 0.003749 0.232965 T T T F\n0.501861 0.495280 0.734239 T T T F\n0.999301 0.998063 0.734197 T T T F\n0.504739 0.503078 0.233248 T T T F\n0.235237 0.744940 0.000558 T T T F\n0.755236 0.248270 0.487549 T T T F\n0.222222 0.228542 0.993791 T T T F\n0.756895 0.753250 0.487424 T T T F\n0.737150 0.247037 0.994397 T T T F\n0.252019 0.744769 0.505660 T T T F\n0.723480 0.726762 0.993701 T T T F\n0.259563 0.251150 0.503755 T T T F\n",
"nsites": 48,
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"elements": [
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"C",
"N",
"F"
],
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"density": 3.6490111337107227,
"density_atomic": 0.08900900631499584,
"volume": 539.271271382716,
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"formula_full": "H24 Pb4 C4 N4 F12",
"formula_reduced": "H6PbCNF3",
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"energy": -244.92931103,
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"spacegroup": 1
},
{
"id": "mp-1210699",
"created_at": "2022-09-04T14:40:54.318762Z",
"structure_string": "Mn8 Be12 Tl8 F48\n1.0\n10.413346 0.000000 0.000000\n0.000000 10.413346 0.000000\n0.000000 0.000000 10.413346\nMn Be Tl F\n8 12 8 48\ndirect\n0.334730 0.334730 0.334730 Mn\n0.165270 0.665270 0.834730 Mn\n0.665270 0.834730 0.165270 Mn\n0.834730 0.165270 0.665270 Mn\n0.598200 0.598200 0.598200 Mn\n0.901800 0.401800 0.098200 Mn\n0.401800 0.098200 0.901800 Mn\n0.098200 0.901800 0.401800 Mn\n0.018853 0.215508 0.375814 Be\n0.481147 0.784492 0.875814 Be\n0.981147 0.715508 0.124186 Be\n0.375814 0.018853 0.215508 Be\n0.518853 0.284492 0.624186 Be\n0.875814 0.481147 0.784492 Be\n0.124186 0.981147 0.715508 Be\n0.624186 0.518853 0.284492 Be\n0.215508 0.375814 0.018853 Be\n0.715508 0.124186 0.981147 Be\n0.284492 0.624186 0.518853 Be\n0.784492 0.875814 0.481147 Be\n0.049008 0.049008 0.049008 Tl\n0.450992 0.950992 0.549008 Tl\n0.950992 0.549008 0.450992 Tl\n0.549008 0.450992 0.950992 Tl\n0.816714 0.816714 0.816714 Tl\n0.683286 0.183286 0.316714 Tl\n0.183286 0.316714 0.683286 Tl\n0.316714 0.683286 0.183286 Tl\n0.011306 0.072975 0.328736 F\n0.488694 0.927025 0.828736 F\n0.988694 0.572975 0.171264 F\n0.328736 0.011306 0.072975 F\n0.511306 0.427025 0.671264 F\n0.828736 0.488694 0.927025 F\n0.171264 0.988694 0.572975 F\n0.671264 0.511306 0.427025 F\n0.072975 0.328736 0.011306 F\n0.572975 0.171264 0.988694 F\n0.427025 0.671264 0.511306 F\n0.927025 0.828736 0.488694 F\n0.266143 0.498119 0.439220 F\n0.233857 0.501881 0.939220 F\n0.733857 0.998119 0.060780 F\n0.439220 0.266143 0.498119 F\n0.766143 0.001881 0.560780 F\n0.939220 0.233857 0.501881 F\n0.060780 0.733857 0.998119 F\n0.560780 0.766143 0.001881 F\n0.498119 0.439220 0.266143 F\n0.998119 0.060780 0.733857 F\n0.001881 0.560780 0.766143 F\n0.501881 0.939220 0.233857 F\n0.044158 0.805094 0.227722 F\n0.455842 0.194906 0.727722 F\n0.955842 0.305094 0.272278 F\n0.227722 0.044158 0.805094 F\n0.544158 0.694906 0.772278 F\n0.727722 0.455842 0.194906 F\n0.272278 0.955842 0.305094 F\n0.772278 0.544158 0.694906 F\n0.805094 0.227722 0.044158 F\n0.305094 0.272278 0.955842 F\n0.694906 0.772278 0.544158 F\n0.194906 0.727722 0.455842 F\n0.160147 0.254782 0.402611 F\n0.339853 0.745218 0.902611 F\n0.839853 0.754782 0.097389 F\n0.402611 0.160147 0.254782 F\n0.660147 0.245218 0.597389 F\n0.902611 0.339853 0.745218 F\n0.097389 0.839853 0.754782 F\n0.597389 0.660147 0.245218 F\n0.254782 0.402611 0.160147 F\n0.754782 0.097389 0.839853 F\n0.245218 0.597389 0.660147 F\n0.745218 0.902611 0.339853 F\n",
"nsites": 76,
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"elements": [
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"Tl",
"F"
],
"chemical_system": "Be-F-Mn-Tl",
"density": 4.550806583595696,
"density_atomic": 0.06730428206790721,
"volume": 1129.2000696674718,
"volume_molar": 8.947633902288581,
"formula_full": "Mn8 Be12 Tl8 F48",
"formula_reduced": "Mn2Be3Tl2F12",
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"energy": -462.5893614,
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"updated_at": "2021-11-28T01:35:00.630000Z",
"spacegroup": 198
},
{
"id": "mp-1202098",
"created_at": "2022-09-04T14:42:05.000263Z",
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0.207033 Mg\n0.121771 0.125765 0.866770 Mg\n0.878229 0.625765 0.633230 Mg\n0.378229 0.874235 0.366770 Mg\n0.621771 0.374235 0.133230 Mg\n0.869048 0.603352 0.965293 Mg\n0.130952 0.103352 0.534707 Mg\n0.630952 0.396648 0.465293 Mg\n0.369048 0.896648 0.034707 Mg\n0.853140 0.816999 0.785466 Mg\n0.146860 0.316999 0.714534 Mg\n0.646860 0.183001 0.285466 Mg\n0.353140 0.683001 0.214534 Mg\n0.335339 0.656477 0.889319 Mg\n0.664661 0.156477 0.610681 Mg\n0.164661 0.343523 0.389319 Mg\n0.835339 0.843523 0.110681 Mg\n0.686457 0.147549 0.949192 Mg\n0.313543 0.647549 0.550808 Mg\n0.813543 0.852451 0.449192 Mg\n0.186457 0.352451 0.050808 Mg\n0.130792 0.022732 0.766200 Mo\n0.869208 0.522732 0.733800 Mo\n0.369208 0.977268 0.266200 Mo\n0.630792 0.477268 0.233800 Mo\n0.614739 0.468184 0.904408 Mo\n0.385261 0.968184 0.595592 Mo\n0.885261 0.531816 0.404408 Mo\n0.114739 0.031816 0.095592 Mo\n0.383608 0.982792 0.932947 Mo\n0.616392 0.482792 0.567053 Mo\n0.116392 0.017208 0.432947 Mo\n0.883608 0.517208 0.067053 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"updated_at": "2021-11-28T01:34:53.062000Z",
"spacegroup": 14
},
{
"id": "mp-626994",
"created_at": "2022-09-04T14:46:19.071591Z",
"structure_string": "Ba8 H16 O16\n1.0\n8.256393 0.000000 0.000000\n0.000000 7.074409 0.000000\n0.000000 5.568632 9.029098\nBa H O\n8 16 16\ndirect\n0.875547 0.351867 0.906972 Ba\n0.624453 0.351867 0.406972 Ba\n0.124453 0.648133 0.093028 Ba\n0.375547 0.648133 0.593028 Ba\n0.953785 0.929836 0.334899 Ba\n0.546215 0.929836 0.834899 Ba\n0.046215 0.070164 0.665101 Ba\n0.453785 0.070164 0.165101 Ba\n0.103961 0.668169 0.716114 H\n0.396039 0.668169 0.216114 H\n0.896039 0.331831 0.283886 H\n0.603961 0.331831 0.783886 H\n0.155808 0.198152 0.029320 H\n0.344192 0.198152 0.529320 H\n0.844192 0.801848 0.970680 H\n0.655808 0.801848 0.470680 H\n0.256375 0.170795 0.850914 H\n0.243625 0.170795 0.350914 H\n0.743625 0.829205 0.149086 H\n0.756375 0.829205 0.649086 H\n0.194904 0.553479 0.395502 H\n0.305096 0.553479 0.895502 H\n0.805096 0.446521 0.604498 H\n0.694904 0.446521 0.104498 H\n0.029338 0.697070 0.635262 O\n0.470662 0.697070 0.135262 O\n0.970662 0.302930 0.364738 O\n0.529338 0.302930 0.864738 O\n0.141777 0.254939 0.097195 O\n0.358223 0.254939 0.597195 O\n0.858223 0.745061 0.902805 O\n0.641777 0.745061 0.402805 O\n0.154516 0.103715 0.901625 O\n0.345484 0.103715 0.401625 O\n0.845484 0.896285 0.098375 O\n0.654516 0.896285 0.598375 O\n0.219153 0.710093 0.325877 O\n0.280847 0.710093 0.825877 O\n0.780847 0.289907 0.674123 O\n0.719153 0.289907 0.174123 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Ba-H-O",
"density": 4.315958071999688,
"density_atomic": 0.07584642286927026,
"volume": 527.3814965399811,
"volume_molar": 7.939914015958046,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:37:28.035000Z",
"spacegroup": 14
},
{
"id": "mp-771879",
"created_at": "2022-09-04T14:45:26.516065Z",
"structure_string": "Sr8 La4 Cl28\n1.0\n13.811549 0.000000 0.000000\n0.000000 7.193917 0.000000\n0.000000 0.096777 12.449097\nSr La Cl\n8 4 28\ndirect\n0.520030 0.801342 0.714396 Sr\n0.138738 0.734575 0.643884 Sr\n0.788395 0.732558 0.146684 Sr\n0.394573 0.734394 0.191804 Sr\n0.894573 0.265606 0.808196 Sr\n0.288395 0.267442 0.853316 Sr\n0.638738 0.265425 0.356116 Sr\n0.020030 0.198658 0.285604 Sr\n0.846980 0.814669 0.559582 La\n0.069116 0.791426 0.026607 La\n0.569116 0.208574 0.973393 La\n0.346980 0.185331 0.440418 La\n0.660811 0.904172 0.879462 Cl\n0.406852 0.964496 0.987687 Cl\n0.521954 0.002796 0.503055 Cl\n0.179598 0.910784 0.854456 Cl\n0.273925 0.844989 0.378714 Cl\n0.757782 0.904279 0.366323 Cl\n0.943108 0.861181 0.760117 Cl\n0.985316 0.803603 0.238600 Cl\n0.334232 0.593262 0.697152 Cl\n0.597061 0.568290 0.184210 Cl\n0.681918 0.616311 0.612798 Cl\n0.714969 0.427437 0.891339 Cl\n0.968981 0.504482 0.573575 Cl\n0.428716 0.488388 0.976829 Cl\n0.928716 0.511612 0.023171 Cl\n0.468981 0.495518 0.426425 Cl\n0.214969 0.572563 0.108661 Cl\n0.181918 0.383689 0.387202 Cl\n0.097061 0.431710 0.815790 Cl\n0.834232 0.406738 0.302848 Cl\n0.485316 0.196397 0.761400 Cl\n0.443108 0.138819 0.239883 Cl\n0.257782 0.095721 0.633677 Cl\n0.773925 0.155011 0.621286 Cl\n0.679598 0.089216 0.145544 Cl\n0.021954 0.997204 0.496945 Cl\n0.906852 0.035504 0.012313 Cl\n0.160811 0.095828 0.120538 Cl\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-La-Sr",
"density": 3.0195639416155404,
"density_atomic": 0.03233808729897825,
"volume": 1236.9315361846966,
"volume_molar": 18.622439553468194,
"formula_full": "Sr8 La4 Cl28",
"formula_reduced": "Sr2LaCl7",
"formula_anonymous": "AB2C7",
"energy": -196.93669632,
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"updated_at": "2021-11-28T01:37:00.694000Z",
"spacegroup": 4
}
]
}