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{
"id": "mp-42022",
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"structure_string": "Cs2 Rb1 Zr1 O1 F5\n1.0\n-3.406023 3.406023 4.850072\n3.406023 -3.406023 4.850072\n3.406023 3.406023 -4.850072\nCs Rb Zr O F\n2 1 1 1 5\ndirect\n0.248207 0.748207 0.500000 Cs\n0.748207 0.248207 0.500000 Cs\n0.502028 0.502028 0.000000 Rb\n0.981994 0.981994 0.000000 Zr\n0.787233 0.787233 0.000000 O\n0.221365 0.787604 0.000000 F\n0.221365 0.221365 0.433762 F\n0.787604 0.787604 0.566238 F\n0.214394 0.214394 0.000000 F\n0.787604 0.221365 0.000000 F\n",
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{
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"structure_string": "Mn2 H60 C12 Se8 N12\n1.0\n6.143664 6.274576 0.000000\n-6.143664 6.274576 0.000000\n0.000000 3.944304 13.782452\nMn H C Se N\n2 60 12 8 12\ndirect\n0.334712 0.665288 0.750000 Mn\n0.665288 0.334712 0.250000 Mn\n0.482694 0.387933 0.825414 H\n0.612067 0.517306 0.674586 H\n0.517306 0.612067 0.174586 H\n0.387933 0.482694 0.325414 H\n0.425943 0.482569 0.911363 H\n0.517431 0.574057 0.588637 H\n0.574057 0.517431 0.088637 H\n0.482569 0.425943 0.411363 H\n0.150394 0.371214 0.915889 H\n0.628786 0.849606 0.584111 H\n0.849606 0.628786 0.084111 H\n0.371214 0.150394 0.415889 H\n0.286361 0.253844 0.973435 H\n0.746156 0.713639 0.526565 H\n0.713639 0.746156 0.026565 H\n0.253844 0.286361 0.473435 H\n0.265181 0.237934 0.854641 H\n0.762066 0.734819 0.645359 H\n0.734819 0.762066 0.145359 H\n0.237934 0.265181 0.354641 H\n0.090079 0.467764 0.743188 H\n0.532236 0.909921 0.756812 H\n0.909921 0.532236 0.256812 H\n0.467764 0.090079 0.243188 H\n0.258120 0.395992 0.698851 H\n0.604008 0.741880 0.801149 H\n0.741880 0.604008 0.301149 H\n0.395992 0.258120 0.198851 H\n0.091781 0.433874 0.580590 H\n0.566126 0.908219 0.919410 H\n0.908219 0.566126 0.419410 H\n0.433874 0.091781 0.080590 H\n0.262435 0.555038 0.540156 H\n0.444962 0.737565 0.959844 H\n0.737565 0.444962 0.459844 H\n0.555038 0.262435 0.040156 H\n0.082820 0.633131 0.588243 H\n0.366869 0.917180 0.911757 H\n0.917180 0.366869 0.411757 H\n0.633131 0.082820 0.088243 H\n0.047000 0.619559 0.878291 H\n0.380441 0.953000 0.621709 H\n0.953000 0.380441 0.121709 H\n0.619559 0.047000 0.378291 H\n0.175880 0.660993 0.938485 H\n0.339007 0.824120 0.561515 H\n0.824120 0.339007 0.061515 H\n0.660993 0.175880 0.438485 H\n0.154510 0.945147 0.846841 H\n0.054853 0.845490 0.653159 H\n0.845490 0.054853 0.153159 H\n0.945147 0.154510 0.346841 H\n0.978062 0.869820 0.830650 H\n0.130180 0.021938 0.669350 H\n0.021938 0.130180 0.169350 H\n0.869820 0.978062 0.330650 H\n0.009871 0.865919 0.949912 H\n0.134081 0.990129 0.550088 H\n0.990129 0.134081 0.050088 H\n0.865919 0.009871 0.449912 H\n0.155449 0.529949 0.595560 C\n0.470051 0.844551 0.904440 C\n0.844551 0.470051 0.404440 C\n0.529949 0.155449 0.095560 C\n0.065843 0.852609 0.876401 C\n0.147391 0.934157 0.623599 C\n0.934157 0.147391 0.123599 C\n0.852609 0.065843 0.376401 C\n0.265676 0.319713 0.903492 C\n0.680287 0.734324 0.596508 C\n0.734324 0.680287 0.096508 C\n0.319713 0.265676 0.403492 C\n0.801720 0.485373 0.860611 Se\n0.514627 0.198280 0.639389 Se\n0.198280 0.514627 0.139389 Se\n0.485373 0.801720 0.360611 Se\n0.789815 0.228556 0.830608 Se\n0.771444 0.210185 0.669392 Se\n0.210185 0.771444 0.169392 Se\n0.228556 0.789815 0.330608 Se\n0.192399 0.494801 0.693584 N\n0.505199 0.807601 0.806416 N\n0.807601 0.505199 0.306416 N\n0.494801 0.192399 0.193584 N\n0.135244 0.697847 0.875267 N\n0.302153 0.864756 0.624733 N\n0.864756 0.302153 0.124733 N\n0.697847 0.135244 0.375267 N\n0.387335 0.440376 0.858196 N\n0.559624 0.612665 0.641804 N\n0.612665 0.559624 0.141804 N\n0.440376 0.387335 0.358196 N\n",
"nsites": 94,
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"elements": [
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],
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"volume_molar": 6.807558357358854,
"formula_full": "Mn2 H60 C12 Se8 N12",
"formula_reduced": "MnH30C6(Se2N3)2",
"formula_anonymous": "AB4C6D6E30",
"energy": -487.58789466,
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"updated_at": "2021-11-28T01:37:23.972000Z",
"spacegroup": 15
},
{
"id": "mp-1523017",
"created_at": "2022-09-04T14:46:13.952981Z",
"structure_string": "Eu1 Mg1 Bi1 Sb1 O6\n1.0\n0.000000 -4.017287 -4.017287\n4.017287 -0.000000 -4.017287\n4.017287 -4.017287 0.000000\nEu Mg Bi Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Bi\n0.500000 0.500000 0.500000 Sb\n0.746991 0.253009 0.253009 O\n0.253009 0.746991 0.746991 O\n0.746991 0.253009 0.746991 O\n0.253009 0.746991 0.253009 O\n0.746991 0.746991 0.253009 O\n0.253009 0.253009 0.746991 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-Eu-Mg-O-Sb",
"density": 7.722217206595503,
"density_atomic": 0.0771207822768587,
"volume": 129.66673450096286,
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"formula_full": "Eu1 Mg1 Bi1 Sb1 O6",
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"energy": -72.7583427,
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"spacegroup": 216
},
{
"id": "mp-695172",
"created_at": "2022-09-04T14:46:17.334751Z",
"structure_string": "Cs1 Mg12 Al25 Si29 O108\n1.0\n-9.839643 0.000000 0.000000\n4.887377 8.680838 0.000000\n0.004010 -0.000068 -28.367305\nCs Mg Al Si O\n1 12 25 29 108\ndirect\n0.004723 0.009454 0.083347 Cs\n0.329767 0.659636 0.916339 Mg\n0.330395 0.665141 0.416773 Mg\n0.328812 0.658490 0.749997 Mg\n0.330379 0.665130 0.583248 Mg\n0.329113 0.659796 0.250252 Mg\n0.331659 0.664003 0.083337 Mg\n0.665773 0.331805 0.916397 Mg\n0.666708 0.332559 0.750029 Mg\n0.667123 0.329862 0.583158 Mg\n0.667088 0.329755 0.416847 Mg\n0.666536 0.331500 0.250221 Mg\n0.661846 0.323307 0.083271 Mg\n0.266355 0.898789 0.499991 Al\n0.499952 0.999874 0.083441 Al\n0.500189 0.496841 0.916720 Al\n0.499269 0.500015 0.583553 Al\n0.501052 0.497645 0.250663 Al\n0.500717 0.497063 0.749569 Al\n0.499295 0.500040 0.416478 Al\n0.500926 0.497441 0.083182 Al\n0.377482 0.266524 0.833153 Al\n0.379019 0.264936 0.167081 Al\n0.996753 0.497572 0.916251 Al\n0.995937 0.496924 0.582639 Al\n0.996570 0.497221 0.750136 Al\n0.995927 0.496946 0.417397 Al\n0.996654 0.496944 0.250063 Al\n0.996509 0.497354 0.083376 Al\n0.364790 0.102869 0.999712 Al\n0.359797 0.099210 0.666437 Al\n0.359292 0.099314 0.333818 Al\n0.886102 0.264609 0.999614 Al\n0.890465 0.266641 0.333222 Al\n0.890520 0.266878 0.666930 Al\n0.741390 0.099928 0.833070 Al\n0.740928 0.100196 0.500025 Al\n0.738682 0.103459 0.166958 Al\n0.267835 0.896630 0.833076 Si\n0.267213 0.892827 0.166962 Si\n0.499873 0.999552 0.750157 Si\n0.502246 0.999882 0.416143 Si\n0.103491 0.730457 0.999879 Si\n0.101508 0.728221 0.666391 Si\n0.101561 0.728332 0.333707 Si\n0.625428 0.893092 0.999708 Si\n0.631254 0.897342 0.667626 Si\n0.631567 0.897259 0.332640 Si\n0.626448 0.728636 0.833216 Si\n0.624585 0.729240 0.500007 Si\n0.626594 0.730332 0.166801 Si\n0.111195 0.379367 0.833251 Si\n0.111702 0.379037 0.500006 Si\n0.112046 0.378912 0.166815 Si\n0.732621 0.628027 0.666008 Si\n0.733889 0.629195 0.999553 Si\n0.732858 0.628110 0.334123 Si\n0.268410 0.379440 0.666645 Si\n0.266724 0.379131 0.999878 Si\n0.268265 0.379540 0.333412 Si\n0.897358 0.631147 0.833211 Si\n0.892225 0.626831 0.500000 Si\n0.895818 0.629569 0.167118 Si\n0.376159 0.270201 0.500004 Si\n0.500181 0.999351 0.915669 Si\n0.502209 0.999829 0.583920 Si\n0.499279 0.999349 0.250708 Si\n0.213273 0.912948 0.001111 O\n0.215922 0.909086 0.666541 O\n0.215773 0.909090 0.333550 O\n0.083865 0.765808 0.833228 O\n0.070548 0.763322 0.499995 O\n0.079504 0.769593 0.168323 O\n0.353759 0.868550 0.881375 O\n0.353920 0.869120 0.784665 O\n0.358906 0.870746 0.551426 O\n0.358860 0.870723 0.448589 O\n0.352085 0.869886 0.216727 O\n0.347391 0.856852 0.120822 O\n0.517857 0.869972 0.949876 O\n0.520028 0.871987 0.619543 O\n0.516429 0.868488 0.284627 O\n0.516652 0.869086 0.715885 O\n0.520131 0.872003 0.380621 O\n0.509522 0.856977 0.045836 O\n0.133309 0.650644 0.713934 O\n0.133019 0.651107 0.047202 O\n0.134151 0.651811 0.952484 O\n0.132528 0.649029 0.380865 O\n0.132489 0.649024 0.619191 O\n0.133238 0.650524 0.286185 O\n0.693258 0.909345 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O\n0.229414 0.310966 0.165624 O\n0.238518 0.317928 0.500005 O\n0.658703 0.522732 0.952747 O\n0.658144 0.523115 0.713106 O\n0.656403 0.520937 0.618789 O\n0.658473 0.523342 0.286993 O\n0.660364 0.527697 0.047229 O\n0.656437 0.520916 0.381286 O\n0.494645 0.348682 0.883245 O\n0.486295 0.348989 0.547436 O\n0.494333 0.348146 0.217389 O\n0.495060 0.348675 0.783048 O\n0.486273 0.348982 0.452572 O\n0.493739 0.349449 0.116912 O\n0.866144 0.525714 0.880285 O\n0.858958 0.516238 0.546617 O\n0.864372 0.523135 0.213954 O\n0.866042 0.525455 0.786207 O\n0.858956 0.516278 0.453379 O\n0.867886 0.528136 0.119428 O\n0.307513 0.241228 0.999313 O\n0.318481 0.247795 0.666388 O\n0.318307 0.248003 0.333644 O\n0.300211 0.067525 0.833181 O\n0.308908 0.088778 0.499997 O\n0.294146 0.063536 0.165658 O\n0.854032 0.348707 0.716946 O\n0.856146 0.348830 0.383382 O\n0.854359 0.348838 0.283307 O\n0.854118 0.347964 0.949294 O\n0.856187 0.348846 0.616689 O\n0.855979 0.349434 0.049783 O\n0.481846 0.124026 0.616664 O\n0.475715 0.119225 0.948205 O\n0.477572 0.120163 0.283801 O\n0.477751 0.119454 0.716710 O\n0.481751 0.124029 0.383451 O\n0.486102 0.133991 0.047652 O\n0.642766 0.120592 0.882854 O\n0.641961 0.120172 0.783261 O\n0.644976 0.122523 0.550530 O\n0.645035 0.122550 0.449507 O\n0.643351 0.119481 0.218337 O\n0.647964 0.133979 0.118994 O\n0.930026 0.248195 0.833280 O\n0.934724 0.241495 0.500007 O\n0.933684 0.241439 0.167356 O\n0.769025 0.063505 0.001016 O\n0.769591 0.068119 0.667710 O\n0.769744 0.068015 0.332445 O\n",
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{
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"structure_string": "Ba4 La4 Ti4 Cu4 O24\n1.0\n3.957412 0.000000 0.000000\n0.000000 5.614193 0.000000\n0.000000 0.000000 22.265810\nBa La Ti Cu O\n4 4 4 4 24\ndirect\n0.000000 0.750000 0.805757 Ba\n0.000000 0.250000 0.935994 Ba\n0.000000 0.750000 0.064006 Ba\n0.000000 0.250000 0.194243 Ba\n0.000000 0.750000 0.319033 La\n0.000000 0.250000 0.438473 La\n0.000000 0.750000 0.561527 La\n0.000000 0.250000 0.680967 La\n0.500000 0.750000 0.935631 Ti\n0.500000 0.250000 0.807770 Ti\n0.500000 0.750000 0.192230 Ti\n0.500000 0.250000 0.064369 Ti\n0.500000 0.750000 0.438958 Cu\n0.500000 0.250000 0.317118 Cu\n0.500000 0.250000 0.561042 Cu\n0.500000 0.750000 0.682882 Cu\n0.000000 0.250000 0.806058 O\n0.000000 0.750000 0.935872 O\n0.000000 0.250000 0.064128 O\n0.000000 0.750000 0.193942 O\n0.000000 0.250000 0.323112 O\n0.000000 0.750000 0.436701 O\n0.000000 0.250000 0.563299 O\n0.000000 0.750000 0.676888 O\n0.500000 0.501389 0.871379 O\n0.500000 0.000000 0.000000 O\n0.500000 0.498611 0.128621 O\n0.500000 0.985596 0.256899 O\n0.500000 0.499025 0.378466 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500975 0.621534 O\n0.500000 0.014404 0.743101 O\n0.500000 0.998611 0.871379 O\n0.500000 0.500000 0.000000 O\n0.500000 0.001389 0.128621 O\n0.500000 0.514404 0.256899 O\n0.500000 0.000975 0.378466 O\n0.500000 0.999025 0.621534 O\n0.500000 0.500000 0.500000 O\n0.500000 0.485596 0.743101 O\n",
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},
{
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