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{
"id": "mp-1046683",
"created_at": "2022-09-04T14:44:10.840669Z",
"structure_string": "Mg4 Mn4 Si4 O20\n1.0\n3.205850 -0.010724 -4.161928\n2.897426 -6.297555 -0.012663\n-6.705215 -6.288550 -4.160827\nMg Mn Si O\n4 4 4 20\ndirect\n0.506299 0.905298 0.334718 Mg\n0.006333 0.405336 0.834749 Mg\n0.496522 0.079169 0.665077 Mg\n0.996547 0.579285 0.165111 Mg\n0.000989 0.993307 0.500252 Mn\n0.500345 0.993625 0.000223 Mn\n0.500892 0.493371 0.000262 Mn\n0.000439 0.493535 0.500277 Mn\n0.481389 0.583054 0.660481 Si\n0.981308 0.083076 0.160481 Si\n0.519785 0.403648 0.340194 Si\n0.019708 0.903677 0.840204 Si\n0.133426 0.198715 0.544619 O\n0.633406 0.698758 0.044605 O\n0.868541 0.788010 0.456035 O\n0.368529 0.288060 0.956019 O\n0.257316 0.454591 0.663003 O\n0.757173 0.954678 0.163004 O\n0.373291 0.821413 0.545070 O\n0.873266 0.321435 0.045073 O\n0.742685 0.533261 0.337690 O\n0.242512 0.033367 0.837685 O\n0.628974 0.165443 0.455612 O\n0.128957 0.665510 0.955623 O\n0.421198 0.389337 0.185866 O\n0.921278 0.889279 0.685871 O\n0.735293 0.044287 0.865446 O\n0.235437 0.544252 0.365513 O\n0.580760 0.597666 0.814596 O\n0.080849 0.097595 0.314617 O\n0.264846 0.941901 0.134774 O\n0.764973 0.441868 0.634835 O\n",
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"formula_full": "Mg4 Mn4 Si4 O20",
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{
"id": "mp-1096410",
"created_at": "2022-09-04T14:44:10.844962Z",
"structure_string": "La1 Ag2 Hg1\n1.0\n-5.916129 6.170150 8.764958\n5.916129 -6.170150 8.764958\n5.916129 6.170150 -8.764958\nLa Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.254321 0.254321 Ag\n0.000000 0.745679 0.745679 Ag\n0.000000 0.500000 0.500000 Hg\n",
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"volume": 1279.803188856448,
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"formula_full": "La1 Ag2 Hg1",
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"updated_at": "2021-11-28T01:36:36.006000Z",
"spacegroup": 71
},
{
"id": "mp-850364",
"created_at": "2022-09-04T14:44:10.848359Z",
"structure_string": "Fe8 O6 F10\n1.0\n4.826753 0.000000 0.000000\n-0.285312 5.739603 0.000000\n-0.124541 -0.989446 10.443843\nFe O F\n8 6 10\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.423084 0.255473 0.747626 Fe\n0.576916 0.744527 0.252374 Fe\n0.000000 0.500000 0.000000 Fe\n0.969743 0.255339 0.239407 Fe\n0.000000 0.000000 0.500000 Fe\n0.030257 0.744661 0.760593 Fe\n0.808040 0.513550 0.173197 O\n0.697776 0.018729 0.165868 O\n0.704227 0.782691 0.426253 O\n0.302224 0.981271 0.834132 O\n0.295773 0.217309 0.573747 O\n0.191960 0.486450 0.826803 O\n0.817146 0.271068 0.419316 F\n0.816629 0.005005 0.676199 F\n0.791377 0.785819 0.921242 F\n0.689554 0.267699 0.918052 F\n0.702382 0.516762 0.687114 F\n0.297618 0.483238 0.312886 F\n0.310446 0.732301 0.081948 F\n0.182854 0.728932 0.580684 F\n0.208623 0.214181 0.078758 F\n0.183371 0.994995 0.323801 F\n",
"nsites": 24,
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"elements": [
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"density": 4.205348481836902,
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"volume": 289.33252934175033,
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"formula_full": "Fe8 O6 F10",
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"energy": -167.96001736,
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"spacegroup": 2
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{
"id": "mp-1421498",
"created_at": "2022-09-04T14:44:10.850394Z",
"structure_string": "Al1 Fe1 O3\n1.0\n3.801023 0.000000 0.000000\n0.000000 3.801023 0.000000\n0.000000 0.000000 3.801023\nAl Fe O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 3.955828732210649,
"density_atomic": 0.09104760197112079,
"volume": 54.91632829150119,
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"formula_full": "Al1 Fe1 O3",
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"updated_at": "2021-11-28T01:36:30.197000Z",
"spacegroup": 221
},
{
"id": "mp-20431",
"created_at": "2022-09-04T14:44:10.872272Z",
"structure_string": "Ca8 Fe4 Sb4 O24\n1.0\n-0.009389 0.000000 7.832088\n5.486518 5.623377 -0.009449\n-5.486518 5.623377 0.009449\nCa Fe Sb O\n8 4 4 24\ndirect\n0.749383 0.480982 0.468731 Ca\n0.749383 0.980982 0.968731 Ca\n0.750617 0.468731 0.980982 Ca\n0.750617 0.968731 0.480982 Ca\n0.249383 0.531269 0.019018 Ca\n0.249383 0.031269 0.519018 Ca\n0.250617 0.519018 0.531269 Ca\n0.250617 0.019018 0.031269 Ca\n0.500000 0.750000 0.750000 Fe\n0.000000 0.750000 0.250000 Fe\n0.500000 0.250000 0.250000 Fe\n0.000000 0.250000 0.750000 Fe\n0.000000 0.250000 0.250000 Sb\n0.000000 0.750000 0.750000 Sb\n0.500000 0.250000 0.750000 Sb\n0.500000 0.750000 0.250000 Sb\n0.252083 0.688661 0.280963 O\n0.252083 0.188661 0.780963 O\n0.247917 0.280963 0.188661 O\n0.247917 0.780963 0.688661 O\n0.747917 0.311339 0.719037 O\n0.747917 0.811339 0.219037 O\n0.752083 0.719037 0.811339 O\n0.752083 0.219037 0.311339 O\n0.049041 0.796775 0.996235 O\n0.049041 0.296775 0.496235 O\n0.450959 0.496235 0.796775 O\n0.450959 0.996235 0.296775 O\n0.950959 0.203225 0.003765 O\n0.950959 0.703225 0.503765 O\n0.549041 0.503765 0.203225 O\n0.549041 0.003765 0.703225 O\n0.952465 0.498852 0.203520 O\n0.952465 0.998852 0.703520 O\n0.547535 0.203520 0.998852 O\n0.547535 0.703520 0.498852 O\n0.047535 0.501148 0.796480 O\n0.047535 0.001148 0.296480 O\n0.452465 0.796480 0.001148 O\n0.452465 0.296480 0.501148 O\n",
"nsites": 40,
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],
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"density": 4.8619888213575475,
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"volume": 483.282051343609,
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"formula_full": "Ca8 Fe4 Sb4 O24",
"formula_reduced": "Ca2FeSbO6",
"formula_anonymous": "ABC2D6",
"energy": -287.01751939,
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},
{
"id": "mp-27635",
"created_at": "2022-09-04T14:44:10.895984Z",
"structure_string": "Rb2 Sn1 I6\n1.0\n0.000000 5.926793 5.926793\n5.926793 0.000000 5.926793\n5.926793 5.926793 0.000000\nRb Sn I\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sn\n0.244998 0.244998 0.755002 I\n0.244998 0.755002 0.755002 I\n0.755002 0.244998 0.244998 I\n0.244998 0.755002 0.244998 I\n0.755002 0.244998 0.755002 I\n0.755002 0.755002 0.244998 I\n",
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],
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"density": 4.191721926482639,
"density_atomic": 0.021614900264533898,
"volume": 416.3794368631604,
"volume_molar": 27.861061981772053,
"formula_full": "Rb2 Sn1 I6",
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"formula_anonymous": "AB2C6",
"energy": -25.15147165,
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"spacegroup": 225
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{
"id": "mp-1213712",
"created_at": "2022-09-04T14:44:10.902532Z",
"structure_string": "Cs2 Hg3 Ge2 S8\n1.0\n6.725394 0.000000 0.000000\n-2.325227 7.756025 0.000000\n-0.387743 -3.167302 8.892262\nCs Hg Ge S\n2 3 2 8\ndirect\n0.610391 0.458897 0.242463 Cs\n0.389609 0.541103 0.757537 Cs\n0.817071 0.070220 0.387498 Hg\n0.182929 0.929780 0.612502 Hg\n0.000000 0.000000 0.000000 Hg\n0.240628 0.845218 0.242188 Ge\n0.759372 0.154782 0.757812 Ge\n0.443295 0.133241 0.834202 S\n0.556705 0.866759 0.165798 S\n0.166621 0.661076 0.380160 S\n0.833379 0.338924 0.619840 S\n0.984382 0.281503 0.977553 S\n0.015618 0.718497 0.022447 S\n0.216542 0.120238 0.371405 S\n0.783458 0.879762 0.628595 S\n",
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{
"id": "mp-1207038",
"created_at": "2022-09-04T14:44:10.903947Z",
"structure_string": "U2 Sn4\n1.0\n2.220793 -7.406735 0.000000\n2.220793 7.406735 0.000000\n0.000000 0.000000 4.654328\nU Sn\n2 4\ndirect\n0.846314 0.153686 0.500000 U\n0.153686 0.846314 0.500000 U\n0.677471 0.322529 0.000000 Sn\n0.322529 0.677471 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-766012",
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"structure_string": "Fe4 P8 O28\n1.0\n5.243199 0.000000 0.000000\n0.000000 8.344879 0.000000\n0.000000 4.579052 12.891535\nFe P O\n4 8 28\ndirect\n0.251428 0.267501 0.143191 Fe\n0.248572 0.267501 0.643191 Fe\n0.751428 0.732499 0.356809 Fe\n0.748572 0.732499 0.856809 Fe\n0.729662 0.170699 0.302732 P\n0.261935 0.697546 0.519972 P\n0.761935 0.302454 0.980028 P\n0.770338 0.170699 0.802732 P\n0.229662 0.829301 0.197268 P\n0.238065 0.697546 0.019972 P\n0.738065 0.302454 0.480028 P\n0.270338 0.829301 0.697268 P\n0.226829 0.831603 0.580633 O\n0.528054 0.741457 0.732981 O\n0.050756 0.731378 0.764342 O\n0.712395 0.479877 0.903127 O\n0.537821 0.715794 0.481224 O\n0.037821 0.284206 0.018776 O\n0.212395 0.520123 0.596873 O\n0.570048 0.247839 0.067706 O\n0.723360 0.985163 0.310178 O\n0.550756 0.268622 0.735658 O\n0.223360 0.014837 0.189822 O\n0.028054 0.258543 0.767019 O\n0.726829 0.168397 0.919367 O\n0.070048 0.752161 0.432294 O\n0.929952 0.247839 0.567706 O\n0.273171 0.831603 0.080633 O\n0.971946 0.741457 0.232981 O\n0.776640 0.985163 0.810178 O\n0.449244 0.731378 0.264342 O\n0.276640 0.014837 0.689822 O\n0.429952 0.752161 0.932294 O\n0.787605 0.479877 0.403127 O\n0.962179 0.715794 0.981224 O\n0.462179 0.284206 0.518776 O\n0.287605 0.520123 0.096873 O\n0.949244 0.268622 0.235658 O\n0.471946 0.258543 0.267019 O\n0.773171 0.168397 0.419367 O\n",
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{
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},
{
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"structure_string": "Li4 Co5 Sn1 O12\n1.0\n2.526718 4.396811 -0.444925\n-2.496841 4.367142 -0.221621\n-0.434669 -0.751996 10.017670\nLi Co Sn O\n4 5 1 12\ndirect\n0.252616 0.327225 0.746152 Li\n0.417854 0.325075 0.253950 Li\n0.584556 0.668383 0.746663 Li\n0.750693 0.667194 0.254022 Li\n0.170252 0.665976 0.500447 Co\n0.666495 0.666960 0.000033 Co\n0.333322 0.333240 0.999959 Co\n0.834078 0.334036 0.499321 Co\n0.498188 0.006358 0.499534 Co\n0.999768 0.000324 0.000086 Sn\n0.034812 0.644119 0.107304 O\n0.321069 0.644164 0.892645 O\n0.157177 0.324076 0.389718 O\n0.481427 0.670205 0.398405 O\n0.511142 0.324397 0.609950 O\n0.211119 0.014997 0.600559 O\n0.852333 0.662402 0.602868 O\n0.678324 0.356588 0.107373 O\n0.392203 0.999629 0.106707 O\n0.964965 0.356249 0.892711 O\n0.608232 0.999413 0.893262 O\n0.779375 0.008991 0.398332 O\n",
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{
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"structure_string": "Ca1 Cu3 Ir4 O12\n1.0\n-3.764566 3.764566 3.764566\n3.764566 -3.764566 3.764566\n3.764566 3.764566 -3.764566\nCa Cu Ir O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.694660 0.830950 0.525610 O\n0.694660 0.169050 0.863709 O\n0.305340 0.830950 0.136291 O\n0.305340 0.169050 0.474390 O\n0.830950 0.525610 0.694660 O\n0.169050 0.863709 0.694660 O\n0.830950 0.136291 0.305340 O\n0.169050 0.474390 0.305340 O\n0.525610 0.694660 0.830950 O\n0.863709 0.694660 0.169050 O\n0.136291 0.305340 0.830950 O\n0.474390 0.305340 0.169050 O\n",
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}