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{
"id": "mp-675426",
"created_at": "2022-09-04T14:41:02.480176Z",
"structure_string": "Ba3 Pr1 F9\n1.0\n4.234672 0.000000 0.000000\n-2.101736 3.838460 0.000000\n-1.896965 -1.453940 14.506625\nBa Pr F\n3 1 9\ndirect\n0.040160 0.071833 0.998153 Ba\n0.560005 0.314999 0.739619 Ba\n0.030322 0.534773 0.480441 Ba\n0.511093 0.725073 0.227718 Pr\n0.669587 0.387703 0.922504 F\n0.933605 0.999779 0.804838 F\n0.640559 0.842338 0.398750 F\n0.181665 0.626529 0.668786 F\n0.402044 0.216722 0.542270 F\n0.166880 0.096567 0.220563 F\n0.906846 0.476608 0.301899 F\n0.751951 0.448835 0.130156 F\n0.401283 0.758242 0.064302 F\n",
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{
"id": "mp-1221816",
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"updated_at": "2021-11-28T01:35:12.539000Z",
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{
"id": "mp-759281",
"created_at": "2022-09-04T14:41:02.488338Z",
"structure_string": "Li12 Fe12 Si12 O48\n1.0\n5.478336 -9.488756 0.000000\n5.478336 9.488756 0.000000\n0.000000 0.000000 11.664844\nLi Fe Si O\n12 12 12 48\ndirect\n0.000000 0.500000 0.009154 Li\n0.000000 0.500000 0.657513 Li\n0.000000 0.500000 0.333333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n0.500000 0.500000 0.342487 Li\n0.500000 0.500000 0.666667 Li\n0.500000 0.500000 0.990846 Li\n0.500000 0.000000 0.324180 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.675820 Li\n0.000000 0.750261 0.333333 Fe\n0.246839 0.753161 0.666667 Fe\n0.000000 0.249739 0.333333 Fe\n0.246839 0.493678 0.000000 Fe\n0.249739 0.249739 0.666667 Fe\n0.506322 0.753161 0.333333 Fe\n0.249739 0.000000 0.000000 Fe\n0.493678 0.246839 0.333333 Fe\n0.750261 0.750261 0.666667 Fe\n0.753161 0.506322 0.000000 Fe\n0.753161 0.246839 0.666667 Fe\n0.750261 0.000000 0.000000 Fe\n0.000000 0.748102 0.833333 Si\n0.000000 0.251898 0.833333 Si\n0.252355 0.747645 0.166667 Si\n0.252355 0.504709 0.500000 Si\n0.495291 0.747645 0.833333 Si\n0.251898 0.251898 0.166667 Si\n0.251898 0.000000 0.500000 Si\n0.748102 0.748102 0.166667 Si\n0.504709 0.252355 0.833333 Si\n0.747645 0.495291 0.500000 Si\n0.747645 0.252355 0.166667 Si\n0.748102 0.000000 0.500000 Si\n0.100270 0.896642 0.436831 O\n0.103358 0.899730 0.896502 O\n0.073086 0.691030 0.740369 O\n0.119375 0.701513 0.255196 O\n0.298487 0.880625 0.078137 O\n0.308970 0.926914 0.592965 O\n0.196545 0.594050 0.576111 O\n0.073086 0.382056 0.926298 O\n0.196545 0.602495 0.090556 O\n0.119375 0.417862 0.411471 O\n0.100270 0.203628 0.229835 O\n0.405950 0.803455 0.757223 O\n0.397505 0.803455 0.242777 O\n0.103358 0.203628 0.770165 O\n0.298487 0.417862 0.588529 O\n0.405950 0.602495 0.909444 O\n0.308970 0.382056 0.073702 O\n0.397505 0.594050 0.423889 O\n0.203628 0.103358 0.563169 O\n0.203628 0.100270 0.103498 O\n0.617944 0.926914 0.407035 O\n0.582138 0.880625 0.921863 O\n0.582138 0.701513 0.744804 O\n0.382056 0.308970 0.259631 O\n0.617944 0.691030 0.259631 O\n0.417862 0.298487 0.744804 O\n0.417862 0.119375 0.921863 O\n0.382056 0.073086 0.407035 O\n0.796372 0.899730 0.103498 O\n0.796372 0.896642 0.563169 O\n0.602495 0.405950 0.423889 O\n0.691030 0.617944 0.073702 O\n0.594050 0.397505 0.909444 O\n0.701513 0.582138 0.588529 O\n0.896642 0.796372 0.770165 O\n0.602495 0.196545 0.242777 O\n0.594050 0.196545 0.757223 O\n0.899730 0.796372 0.229835 O\n0.880625 0.582138 0.411471 O\n0.803455 0.397505 0.090556 O\n0.926914 0.617944 0.926298 O\n0.803455 0.405950 0.576111 O\n0.691030 0.073086 0.592965 O\n0.701513 0.119375 0.078137 O\n0.880625 0.298487 0.255196 O\n0.926914 0.308970 0.740369 O\n0.896642 0.100270 0.896502 O\n0.899730 0.103358 0.436831 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.544651093840909,
"density_atomic": 0.0692647723415811,
"volume": 1212.7376898858734,
"volume_molar": 8.694377468392807,
"formula_full": "Li12 Fe12 Si12 O48",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -637.17405865,
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"updated_at": "2021-11-28T01:35:09.413000Z",
"spacegroup": 181
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{
"id": "mp-1206507",
"created_at": "2022-09-04T14:41:02.655861Z",
"structure_string": "Th2 Si3 Pt3\n1.0\n2.865611 0.000000 0.000000\n0.000000 2.865611 0.000000\n0.000000 0.000000 21.075976\nTh Si Pt\n2 3 3\ndirect\n0.500000 0.500000 0.753531 Th\n0.500000 0.500000 0.246469 Th\n0.500000 0.500000 0.388375 Si\n0.500000 0.500000 0.611625 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.112377 Pt\n0.500000 0.500000 0.887623 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 8,
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"elements": [
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"Si",
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],
"chemical_system": "Pt-Si-Th",
"density": 10.876292428755303,
"density_atomic": 0.04622403149790201,
"volume": 173.07014859495973,
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"formula_full": "Th2 Si3 Pt3",
"formula_reduced": "Th2(SiPt)3",
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"energy": -45.13180943,
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"updated_at": "2021-11-28T01:35:10.668000Z",
"spacegroup": 123
},
{
"id": "mp-1174290",
"created_at": "2022-09-04T14:41:02.463382Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.433901 2.629848 0.000000\n-1.433901 2.629848 0.000000\n0.000000 0.582920 24.477277\nLi Mn Co O\n6 2 2 10\ndirect\n0.300038 0.300038 0.100023 Li\n0.890692 0.890692 0.306278 Li\n0.506524 0.506524 0.496860 Li\n0.102522 0.102522 0.698363 Li\n0.701054 0.701054 0.897915 Li\n0.200526 0.200526 0.400675 Li\n0.000811 0.000811 0.999429 Mn\n0.596813 0.596813 0.199885 Mn\n0.802528 0.802528 0.600656 Co\n0.399584 0.399584 0.799107 Co\n0.626720 0.626720 0.046573 O\n0.236631 0.236631 0.243401 O\n0.847935 0.847935 0.452438 O\n0.436215 0.436215 0.645361 O\n0.054636 0.054636 0.845138 O\n0.965969 0.965969 0.152697 O\n0.552369 0.552369 0.349321 O\n0.160500 0.160500 0.559047 O\n0.743946 0.743946 0.753995 O\n0.373985 0.373985 0.952838 O\n",
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"elements": [
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"density": 3.862340016637517,
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"volume": 184.6047679598969,
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"formula_full": "Li6 Mn2 Co2 O10",
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"formula_anonymous": "ABC3D5",
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"updated_at": "2021-11-28T01:35:11.630000Z",
"spacegroup": 8
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{
"id": "mp-1184208",
"created_at": "2022-09-04T14:41:02.472451Z",
"structure_string": "Er1 Tl1 Rh2\n1.0\n0.000000 3.336855 3.336855\n3.336855 0.000000 3.336855\n3.336855 3.336855 0.000000\nEr Tl Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-1105348",
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"structure_string": "La5 Cu4 P4 Cl2 O4\n1.0\n4.076517 0.000000 0.000000\n0.000000 4.076517 0.000000\n-2.038258 -2.038258 20.476840\nLa Cu P Cl O\n5 4 4 2 4\ndirect\n0.634378 0.634378 0.268756 La\n0.365622 0.365622 0.731244 La\n0.194318 0.194318 0.388636 La\n0.805682 0.805682 0.611364 La\n0.000000 0.000000 0.000000 La\n0.062098 0.562098 0.124196 Cu\n0.562098 0.062098 0.124196 Cu\n0.937902 0.437902 0.875804 Cu\n0.437902 0.937902 0.875804 Cu\n0.527441 0.527441 0.054882 P\n0.472559 0.472559 0.945118 P\n0.090641 0.090641 0.181281 P\n0.909359 0.909359 0.818719 P\n0.727861 0.727861 0.455723 Cl\n0.272139 0.272139 0.544277 Cl\n0.664215 0.164215 0.328431 O\n0.164215 0.664215 0.328431 O\n0.335785 0.835785 0.671569 O\n0.835785 0.335785 0.671569 O\n",
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],
"chemical_system": "Cl-Cu-La-O-P",
"density": 5.89248357200148,
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"formula_full": "La5 Cu4 P4 Cl2 O4",
"formula_reduced": "La5Cu4P4(ClO2)2",
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"energy": -127.87220773,
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{
"id": "mp-1046588",
"created_at": "2022-09-04T14:41:02.481892Z",
"structure_string": "Mg8 Mn10 Te6 O36\n1.0\n4.516702 7.665260 0.000000\n-4.516702 7.665260 0.000000\n0.000000 0.589362 10.699671\nMg Mn Te O\n8 10 6 36\ndirect\n0.933864 0.656271 0.427565 Mg\n0.321331 0.626817 0.550163 Mg\n0.343729 0.066136 0.072435 Mg\n0.373183 0.678669 0.949837 Mg\n0.626817 0.321331 0.050163 Mg\n0.656271 0.933864 0.927565 Mg\n0.066136 0.343729 0.572435 Mg\n0.678669 0.373183 0.449837 Mg\n0.003233 0.715355 0.760021 Mn\n0.715355 0.003233 0.260021 Mn\n0.450737 0.876363 0.441838 Mn\n0.876363 0.450737 0.941838 Mn\n0.123637 0.549263 0.058162 Mn\n0.810490 0.189510 0.750000 Mn\n0.189510 0.810490 0.250000 Mn\n0.549263 0.123637 0.558162 Mn\n0.996767 0.284645 0.239979 Mn\n0.284645 0.996767 0.739979 Mn\n0.340086 0.335313 0.805682 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.335313 0.340086 0.305682 Te\n0.659914 0.664687 0.194318 Te\n0.664687 0.659914 0.694318 Te\n0.411819 0.114829 0.899749 O\n0.097464 0.767264 0.933464 O\n0.242223 0.558138 0.216612 O\n0.087904 0.049282 0.343187 O\n0.232736 0.902536 0.566536 O\n0.950718 0.912096 0.156813 O\n0.429701 0.414473 0.438106 O\n0.765354 0.082445 0.943957 O\n0.234646 0.917555 0.056043 O\n0.728619 0.769594 0.325886 O\n0.249558 0.545110 0.702443 O\n0.271381 0.230406 0.674114 O\n0.902536 0.232736 0.066536 O\n0.114909 0.434484 0.890044 O\n0.454890 0.750442 0.797557 O\n0.570299 0.585527 0.561894 O\n0.750442 0.454890 0.297557 O\n0.565516 0.885091 0.609956 O\n0.441862 0.757777 0.283388 O\n0.545110 0.249558 0.202443 O\n0.114829 0.411819 0.399749 O\n0.885091 0.565516 0.109956 O\n0.917555 0.234646 0.556043 O\n0.414473 0.429701 0.938106 O\n0.757777 0.441862 0.783388 O\n0.049282 0.087904 0.843187 O\n0.769594 0.728619 0.825886 O\n0.585527 0.570299 0.061894 O\n0.767264 0.097464 0.433464 O\n0.434484 0.114909 0.390044 O\n0.588181 0.885171 0.100251 O\n0.912096 0.950718 0.656813 O\n0.082445 0.765354 0.443957 O\n0.230406 0.271381 0.174114 O\n0.558138 0.242223 0.716612 O\n0.885171 0.588181 0.600251 O\n",
"nsites": 60,
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"formula_full": "Mg8 Mn10 Te6 O36",
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{
"id": "mp-1225364",
"created_at": "2022-09-04T14:41:02.535526Z",
"structure_string": "Eu2 Ga7 Ag1\n1.0\n4.362799 0.000000 0.000000\n0.000000 4.362799 0.000000\n0.000000 0.000000 10.940461\nEu Ga Ag\n2 7 1\ndirect\n0.500000 0.000000 0.748936 Eu\n0.000000 0.500000 0.251064 Eu\n0.000000 0.500000 0.864432 Ga\n0.500000 0.000000 0.364058 Ga\n0.500000 0.000000 0.135568 Ga\n0.000000 0.500000 0.635942 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ag\n",
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{
"id": "mp-1041748",
"created_at": "2022-09-04T14:41:02.619300Z",
"structure_string": "Zn2 Ni1 W1 O6\n1.0\n5.403446 0.000000 0.000000\n1.330481 5.277045 0.000000\n2.001613 2.120542 5.022943\nZn Ni W O\n2 1 1 6\ndirect\n0.625737 0.130675 0.675320 Zn\n0.127487 0.623572 0.617626 Zn\n0.405368 0.415291 0.128075 Ni\n0.028840 0.018722 0.994678 W\n0.371569 0.822383 0.928327 O\n0.716917 0.271664 0.908830 O\n0.893595 0.787823 0.328905 O\n0.968691 0.918279 0.726415 O\n0.146983 0.296977 0.024614 O\n0.381622 0.378248 0.479772 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ni",
"W",
"O"
],
"chemical_system": "Ni-O-W-Zn",
"density": 5.441567501142476,
"density_atomic": 0.06982004700617755,
"volume": 143.22534041140386,
"volume_molar": 8.625231603563904,
"formula_full": "Zn2 Ni1 W1 O6",
"formula_reduced": "Zn2NiWO6",
"formula_anonymous": "ABC2D6",
"energy": -67.74617158000001,
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"energy_uncorrected": -56.64517158000001,
"band_gap": 2.6086,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.576000Z",
"spacegroup": 1
},
{
"id": "mp-775365",
"created_at": "2022-09-04T14:42:49.900372Z",
"structure_string": "Al12 H32 C10 Cl24 O12\n1.0\n8.989792 0.000000 0.000000\n-3.849116 9.406443 0.000000\n-0.544240 -3.636188 18.863365\nAl H C Cl O\n12 32 10 24 12\ndirect\n0.122180 0.787596 0.966071 Al\n0.030840 0.583828 0.802408 Al\n0.203311 0.951310 0.344710 Al\n0.378698 0.678002 0.888258 Al\n0.575102 0.987275 0.343227 Al\n0.525401 0.724927 0.629955 Al\n0.474599 0.275073 0.370045 Al\n0.424898 0.012725 0.656773 Al\n0.621302 0.321998 0.111742 Al\n0.796689 0.048690 0.655290 Al\n0.969160 0.416172 0.197592 Al\n0.877820 0.212404 0.033929 Al\n0.061671 0.916763 0.826428 H\n0.216647 0.669081 0.359361 H\n0.118621 0.319091 0.820483 H\n0.168582 0.386823 0.739492 H\n0.338885 0.772696 0.440819 H\n0.327352 0.803881 0.076649 H\n0.110216 0.228272 0.409813 H\n0.128870 0.236755 0.192544 H\n0.076707 0.123885 0.106548 H\n0.292956 0.615518 0.051271 H\n0.122123 0.112464 0.469380 H\n0.428859 0.711096 0.366364 H\n0.326503 0.407467 0.804403 H\n0.275306 0.290905 0.478764 H\n0.482275 0.754167 0.038586 H\n0.517725 0.245833 0.961414 H\n0.724694 0.709095 0.521236 H\n0.673497 0.592533 0.195597 H\n0.571141 0.288904 0.633636 H\n0.877877 0.887536 0.530620 H\n0.707044 0.384482 0.948729 H\n0.923293 0.876115 0.893452 H\n0.871130 0.763245 0.807456 H\n0.889784 0.771728 0.590187 H\n0.672648 0.196119 0.923351 H\n0.661115 0.227304 0.559181 H\n0.831418 0.613177 0.260508 H\n0.881379 0.680909 0.179517 H\n0.783353 0.330919 0.640639 H\n0.938329 0.083237 0.173572 H\n0.438281 0.845540 0.729347 H\n0.561719 0.154460 0.270653 H\n0.028761 0.169422 0.152024 C\n0.203888 0.404114 0.796324 C\n0.334764 0.750447 0.383096 C\n0.351492 0.723319 0.038448 C\n0.191513 0.196930 0.440917 C\n0.808487 0.803070 0.559083 C\n0.648508 0.276681 0.961552 C\n0.665236 0.249553 0.616904 C\n0.796112 0.595886 0.203676 C\n0.971239 0.830578 0.847976 C\n0.160934 0.955780 0.236080 Cl\n0.066575 0.645822 0.701911 Cl\n0.278291 0.958408 0.559800 Cl\n0.060558 0.322792 0.972861 Cl\n0.003165 0.176279 0.610994 Cl\n0.189925 0.591609 0.196536 Cl\n0.458858 0.868980 0.842275 Cl\n0.368437 0.598873 0.538458 Cl\n0.224260 0.016090 0.997212 Cl\n0.425427 0.397950 0.300164 Cl\n0.549856 0.592130 0.910483 Cl\n0.351098 0.117681 0.745137 Cl\n0.648902 0.882319 0.254863 Cl\n0.450144 0.407870 0.089517 Cl\n0.574573 0.602050 0.699836 Cl\n0.775740 0.983910 0.002788 Cl\n0.631563 0.401127 0.461542 Cl\n0.541142 0.131020 0.157725 Cl\n0.810075 0.408391 0.803464 Cl\n0.996835 0.823721 0.389006 Cl\n0.939442 0.677208 0.027139 Cl\n0.721709 0.041592 0.440200 Cl\n0.933425 0.354178 0.298089 Cl\n0.839066 0.044220 0.763920 Cl\n0.049334 0.737582 0.871723 O\n0.284885 0.721752 0.966752 O\n0.203508 0.545567 0.830951 O\n0.364853 0.886209 0.356670 O\n0.452190 0.854606 0.678377 O\n0.287996 0.140722 0.392539 O\n0.712004 0.859278 0.607461 O\n0.547810 0.145394 0.321623 O\n0.635147 0.113791 0.643330 O\n0.796492 0.454433 0.169049 O\n0.715115 0.278248 0.033248 O\n0.950666 0.262418 0.128277 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Cl-H-O",
"density": 1.5812985518886653,
"density_atomic": 0.05642197310416303,
"volume": 1595.1232303387746,
"volume_molar": 10.67339624738445,
"formula_full": "Al12 H32 C10 Cl24 O12",
"formula_reduced": "Al6H16C5(Cl2O)6",
"formula_anonymous": "A5B6C6D12E16",
"energy": -471.40404382,
"energy_per_atom": -5.237822709111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.42404382,
"band_gap": 5.515700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.242000Z",
"spacegroup": 2
},
{
"id": "mp-1305921",
"created_at": "2022-09-04T14:41:02.491129Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n3.150506 5.396014 -0.041103\n3.101504 1.788294 5.061454\n9.641846 -5.501820 -0.157987\nCa Mn O\n4 8 16\ndirect\n0.489217 0.022021 0.484952 Ca\n0.987934 0.004064 0.984969 Ca\n0.689730 0.614439 0.063402 Ca\n0.190458 0.632029 0.563651 Ca\n0.433737 0.632895 0.310322 Mn\n0.931241 0.624553 0.809432 Mn\n0.940191 0.124691 0.314261 Mn\n0.437035 0.119473 0.810633 Mn\n0.938362 0.631140 0.311169 Mn\n0.438971 0.621489 0.814105 Mn\n0.887471 0.234333 0.640664 Mn\n0.387096 0.237875 0.140571 Mn\n0.837499 0.329279 0.437358 O\n0.337761 0.395739 0.939157 O\n0.039384 0.926565 0.195783 O\n0.538853 0.839449 0.695634 O\n0.589942 0.366665 0.220303 O\n0.090897 0.366917 0.716521 O\n0.591155 0.826917 0.215702 O\n0.090358 0.821027 0.721395 O\n0.045007 0.374251 0.214210 O\n0.543230 0.366841 0.715673 O\n0.845418 0.877942 0.408870 O\n0.344233 0.868668 0.908274 O\n0.275401 0.449384 0.403233 O\n0.777034 0.433486 0.903278 O\n0.278553 0.885183 0.403947 O\n0.773829 0.872678 0.902538 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.011781407827398,
"density_atomic": 0.07904428631176315,
"volume": 354.23180227807455,
"volume_molar": 7.618692053525191,
"formula_full": "Ca4 Mn8 O16",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -226.66740482,
"energy_per_atom": -8.095264457857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:07.860000Z",
"spacegroup": 9
}
]
}