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{
"id": "jvasp-117089",
"created_at": "2022-09-04T14:38:43.182796Z",
"updated_at": "2022-09-04T14:38:43.182811Z",
"structure_string": "Mn3 Co1 P4 O16\n1.0\n5.803843 -0.000000 0.000000\n0.000000 4.744632 -0.002895\n-0.000000 -0.043876 9.671048\nMn Co P O\n3 1 4 16\ndirect\n-0.000000 0.427690 0.780346 Mn\n0.500000 0.572329 0.224029 Mn\n0.500000 0.922911 0.720925 Mn\n-0.000000 0.067514 0.274476 Co\n0.500000 0.118513 0.407261 P\n0.500000 0.389192 0.910016 P\n-0.000000 0.609510 0.090071 P\n-0.000000 0.884331 0.591169 P\n0.792508 0.733351 0.666408 O\n0.500000 0.798044 0.382183 O\n0.500000 0.708246 0.883687 O\n0.210063 0.761057 0.162378 O\n0.789936 0.761057 0.162378 O\n-0.000000 0.673809 0.933125 O\n0.500000 0.335881 0.066011 O\n-0.000000 0.203370 0.620460 O\n0.292341 0.237495 0.836836 O\n-0.000000 0.292545 0.108856 O\n0.207491 0.733351 0.666408 O\n0.707888 0.270871 0.336699 O\n0.292112 0.270871 0.336699 O\n0.500000 0.161725 0.565582 O\n0.707658 0.237495 0.836836 O\n-0.000000 0.828827 0.437169 O\n",
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{
"id": "jvasp-111354",
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"structure_string": "Mn1 Co1 Ni1 Sn1\n1.0\n3.682743 0.000000 2.126232\n1.227581 3.472123 2.126233\n0.000000 -0.000000 4.252466\nMn Co Ni Sn\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.749999 0.749999 0.750000 Co\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Sn\n",
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{
"id": "jvasp-116675",
"created_at": "2022-09-04T14:38:44.365497Z",
"updated_at": "2022-09-04T14:38:44.365526Z",
"structure_string": "Mn1 Cd1 Ga4 Se8\n1.0\n5.734072 -0.000000 0.000000\n0.000000 5.734072 0.000000\n-0.000000 -0.000000 10.968993\nMn Cd Ga Se\n1 1 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 -0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n-0.000000 0.500000 0.251888 Ga\n0.500000 0.000000 0.748111 Ga\n0.253568 0.766957 0.367230 Se\n0.748050 0.279867 0.858264 Se\n0.746432 0.233042 0.367230 Se\n0.251949 0.720133 0.858264 Se\n0.720133 0.748050 0.141736 Se\n0.233042 0.253568 0.632770 Se\n0.279867 0.251949 0.141736 Se\n0.766957 0.746432 0.632770 Se\n",
"nsites": 14,
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"elements": [
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"formula_full": "Mn1 Cd1 Ga4 Se8",
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"spacegroup": 81
},
{
"id": "jvasp-30323",
"created_at": "2022-09-04T14:38:05.229471Z",
"updated_at": "2022-09-04T14:38:05.229497Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n7.825721 0.000000 0.348922\n0.000000 6.140456 0.000000\n0.352792 0.000000 5.020548\nMn C S O\n2 2 2 14\ndirect\n0.306785 0.750000 0.792575 Mn\n0.693215 0.250000 0.207425 Mn\n0.019344 0.750000 0.712248 C\n0.980656 0.250000 0.287751 C\n0.416911 0.250000 0.738893 S\n0.583088 0.750000 0.261106 S\n0.840006 0.250000 0.470625 O\n0.696514 0.938452 0.190467 O\n0.696514 0.561549 0.190467 O\n0.567443 0.250000 0.886995 O\n0.523299 0.750000 0.551611 O\n0.476700 0.250000 0.448388 O\n0.303486 0.061548 0.809533 O\n0.303486 0.438452 0.809533 O\n0.920091 0.250000 0.047454 O\n0.159994 0.750000 0.529374 O\n0.079909 0.750000 0.952546 O\n0.128818 0.250000 0.333021 O\n0.432557 0.750000 0.113005 O\n0.871181 0.750000 0.666979 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Mn2 C2 S2 O14",
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},
{
"id": "jvasp-111933",
"created_at": "2022-09-04T14:38:42.785130Z",
"updated_at": "2022-09-04T14:38:42.785157Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n6.139445 0.000000 0.000000\n0.000000 5.012321 0.413574\n0.000000 0.252639 7.829315\nMn C S O\n2 2 2 14\ndirect\n0.250000 0.207394 0.693269 Mn\n0.750001 0.792606 0.306730 Mn\n0.250000 0.287933 0.980672 C\n0.750001 0.712067 0.019327 C\n0.750001 0.261194 0.583166 S\n0.250000 0.738806 0.416833 S\n0.750001 0.529133 0.159990 O\n0.061546 0.809557 0.303410 O\n0.438454 0.809557 0.303410 O\n0.750001 0.113108 0.432575 O\n0.250000 0.448105 0.476592 O\n0.750001 0.551895 0.523407 O\n0.938455 0.190443 0.696588 O\n0.561547 0.190443 0.696588 O\n0.750001 0.952584 0.079859 O\n0.250000 0.470867 0.840009 O\n0.250000 0.047416 0.920140 O\n0.750001 0.666705 0.871173 O\n0.250000 0.886892 0.567424 O\n0.250000 0.333295 0.128825 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08323310464551911,
"volume": 240.28900622147714,
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"formula_full": "Mn2 C2 S2 O14",
"formula_reduced": "MnCSO7",
"formula_anonymous": "ABCD7",
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"spacegroup": 11
},
{
"id": "jvasp-32962",
"created_at": "2022-09-04T14:37:13.503726Z",
"updated_at": "2022-09-04T14:37:13.503747Z",
"structure_string": "Mn2 C8 N2 O10\n1.0\n6.536732 -0.000000 0.000000\n-3.268366 5.481238 -1.718427\n0.000000 -0.002788 9.257434\nMn C N O\n2 8 2 10\ndirect\n0.124387 -0.000000 0.750000 Mn\n0.875613 -0.000000 0.250000 Mn\n0.290687 0.272318 0.683051 C\n0.639368 0.835477 0.085603 C\n0.803891 0.164523 0.414396 C\n0.360631 0.164523 0.914396 C\n0.018369 0.727682 0.816948 C\n0.981630 0.272318 0.183051 C\n0.709312 0.727682 0.316948 C\n0.196108 0.835477 0.585603 C\n0.865363 -0.000000 0.750000 N\n0.134637 -0.000000 0.250000 N\n0.314397 -0.000000 0.250000 O\n0.235785 0.729672 0.479354 O\n0.043578 0.440687 0.141272 O\n0.956421 0.559313 0.858727 O\n0.506114 0.270328 0.020646 O\n0.397108 0.440687 0.641272 O\n0.602891 0.559313 0.358728 O\n0.493885 0.729672 0.979354 O\n0.685603 -0.000000 0.750000 O\n0.764214 0.270328 0.520645 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Mn-N-O",
"density": 1.972523971961779,
"density_atomic": 0.06633362387544928,
"volume": 331.6568387897531,
"volume_molar": 9.07856439640237,
"formula_full": "Mn2 C8 N2 O10",
"formula_reduced": "MnC4NO5",
"formula_anonymous": "ABC4D5",
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"spacegroup": 15
},
{
"id": "jvasp-86813",
"created_at": "2022-09-04T14:35:59.870654Z",
"updated_at": "2022-09-04T14:35:59.870681Z",
"structure_string": "Mn2 Bi2 Se4 I2\n1.0\n4.125840 -0.000000 0.000000\n-2.062919 6.708082 -0.147643\n0.000000 -0.053639 10.048345\nMn Bi Se I\n2 2 4 2\ndirect\n0.500000 0.000000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.787098 0.574196 0.192693 Bi\n0.212902 0.425803 0.807308 Bi\n0.569474 0.138947 0.755880 Se\n0.865166 0.730331 0.941207 Se\n0.430526 0.861052 0.244120 Se\n0.134834 0.269668 0.058793 Se\n0.863324 0.726647 0.569431 I\n0.136676 0.273353 0.430570 I\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-I-Mn-Se",
"density": 6.553808763505566,
"density_atomic": 0.03596215807323121,
"volume": 278.0700752061818,
"volume_molar": 16.745771340354125,
"formula_full": "Mn2 Bi2 Se4 I2",
"formula_reduced": "MnBiSe2I",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-86211",
"created_at": "2022-09-04T14:35:57.473238Z",
"updated_at": "2022-09-04T14:35:57.473255Z",
"structure_string": "Mn2 Bi2 Se4 I2\n1.0\n4.125839 -0.000000 0.000000\n-2.062919 6.708082 -0.147643\n0.000000 -0.053639 10.048345\nMn Bi Se I\n2 2 4 2\ndirect\n0.500000 0.000000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.787098 0.574196 0.192693 Bi\n0.212902 0.425803 0.807308 Bi\n0.569474 0.138947 0.755880 Se\n0.865166 0.730331 0.941207 Se\n0.430526 0.861052 0.244120 Se\n0.134834 0.269668 0.058793 Se\n0.863324 0.726647 0.569431 I\n0.136676 0.273353 0.430570 I\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.035962166789557284,
"volume": 278.070007808979,
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"formula_full": "Mn2 Bi2 Se4 I2",
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"spacegroup": 12
},
{
"id": "jvasp-29447",
"created_at": "2022-09-04T14:38:06.893754Z",
"updated_at": "2022-09-04T14:38:06.893773Z",
"structure_string": "Mn2 Bi2 S4 Br2\n1.0\n3.702489 -0.000000 -0.000000\n-1.851244 6.245937 -0.148444\n-0.000000 -0.090466 8.921943\nMn Bi S Br\n2 2 4 2\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.216682 0.433364 0.786236 Bi\n0.783319 0.566636 0.213765 Bi\n0.119291 0.238581 0.046548 S\n0.556476 0.112952 0.749867 S\n0.880710 0.761419 0.953452 S\n0.443525 0.887048 0.250133 S\n0.127775 0.255550 0.450838 Br\n0.872226 0.744450 0.549162 Br\n",
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"elements": [
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],
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"formula_full": "Mn2 Bi2 S4 Br2",
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"spacegroup": 12
},
{
"id": "jvasp-57313",
"created_at": "2022-09-04T14:38:14.355267Z",
"updated_at": "2022-09-04T14:38:14.355293Z",
"structure_string": "Mn4 Bi3 N1 O15\n1.0\n2.504919 -4.338649 0.000000\n2.504920 4.338648 -0.000000\n0.000000 0.000000 13.172030\nMn Bi N O\n4 3 1 15\ndirect\n0.666667 0.333333 0.219060 Mn\n0.333333 0.666667 0.218597 Mn\n0.333333 0.666667 0.846800 Mn\n0.666667 0.333333 0.846337 Mn\n0.000000 -0.000000 0.032698 Bi\n0.000000 -0.000000 0.389201 Bi\n0.000000 -0.000000 0.676191 Bi\n0.333333 0.666667 0.532680 N\n0.999698 0.375739 0.142062 O\n0.632960 0.633676 0.762936 O\n0.366343 0.367058 0.302462 O\n0.366324 0.999285 0.762936 O\n0.479741 0.520506 0.532680 O\n0.632942 0.999285 0.302462 O\n0.376041 0.000302 0.142062 O\n0.624229 0.000302 0.923339 O\n0.999698 0.623927 0.923339 O\n0.624261 0.623959 0.142062 O\n0.000716 0.633657 0.302462 O\n0.040764 0.520259 0.532680 O\n0.376074 0.375771 0.923339 O\n0.000715 0.367040 0.762936 O\n0.479494 0.959236 0.532680 O\n",
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],
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"formula_full": "Mn4 Bi3 N1 O15",
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},
{
"id": "jvasp-57388",
"created_at": "2022-09-04T14:36:56.760853Z",
"updated_at": "2022-09-04T14:36:56.760874Z",
"structure_string": "Mn2 Bi2 As2 O10\n1.0\n5.384360 -0.055041 0.033692\n-2.311436 6.531659 -0.009990\n-0.737135 -2.683252 6.377986\nMn Bi As O\n2 2 2 10\ndirect\n0.675023 0.782457 0.636813 Mn\n0.324978 0.217544 0.363187 Mn\n0.924041 0.484437 0.245030 Bi\n0.075959 0.515564 0.754971 Bi\n0.352113 0.119872 0.822003 As\n0.647888 0.880129 0.177998 As\n0.729785 0.448414 0.496273 O\n0.568344 0.702438 0.916819 O\n0.431657 0.297563 0.083182 O\n0.224024 0.221266 0.656233 O\n0.270215 0.551587 0.503727 O\n0.775976 0.778734 0.343767 O\n0.356331 0.905487 0.240318 O\n0.090284 0.870679 0.784514 O\n0.643669 0.094513 0.759682 O\n0.909717 0.129322 0.215486 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.2175192629611935,
"density_atomic": 0.07151760168206359,
"volume": 223.72114869188567,
"volume_molar": 8.420501552571409,
"formula_full": "Mn2 Bi2 As2 O10",
"formula_reduced": "MnBiAsO5",
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"spacegroup": 2
},
{
"id": "jvasp-23245",
"created_at": "2022-09-04T14:37:38.616507Z",
"updated_at": "2022-09-04T14:37:38.616526Z",
"structure_string": "Mn4 Al8 Si10 O36\n1.0\n9.426039 0.000000 0.000000\n0.000000 8.457996 -4.821572\n0.000000 0.007374 9.842226\nMn Al Si O\n4 8 10 36\ndirect\n0.250000 0.337489 0.674978 Mn\n0.750000 0.337489 0.674978 Mn\n0.250000 0.662510 0.325023 Mn\n0.750000 0.662510 0.325023 Mn\n0.750295 0.500000 0.500000 Al\n0.500000 0.363170 0.109131 Al\n0.500000 0.636829 0.890868 Al\n0.000000 0.254038 0.890868 Al\n0.000000 0.745962 0.109132 Al\n0.749706 -0.000000 0.500000 Al\n0.249706 0.500000 0.500000 Al\n0.250294 -0.000000 0.500000 Al\n0.000000 0.376954 0.267143 Si\n0.500000 0.732674 0.610794 Si\n0.500000 0.890189 0.267143 Si\n0.500000 0.109811 0.732857 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.267326 0.389206 Si\n0.000000 0.623046 0.732857 Si\n0.000000 0.878119 0.610793 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.121881 0.389206 Si\n0.652005 0.481035 0.128641 O\n0.856618 0.851901 0.503876 O\n0.652005 0.518964 0.871360 O\n0.152004 0.647606 0.128642 O\n0.152004 0.352395 0.871360 O\n0.347996 0.518964 0.871360 O\n0.347996 0.481035 0.128641 O\n0.500000 0.080444 0.332317 O\n0.643382 0.651975 0.503875 O\n0.500000 0.919556 0.667683 O\n0.000000 0.748127 0.667683 O\n0.000000 0.251874 0.332318 O\n0.500000 0.307194 0.249671 O\n0.500000 0.692806 0.750330 O\n0.000000 0.057523 0.750330 O\n0.000000 0.942477 0.249671 O\n0.500000 0.788605 0.081962 O\n0.500000 0.211395 0.918039 O\n0.000000 0.706643 0.918039 O\n0.000000 0.293357 0.081961 O\n0.856511 0.486087 0.344486 O\n0.856511 0.513914 0.655514 O\n0.643488 0.141601 0.655514 O\n0.643488 0.858400 0.344487 O\n0.143488 0.513914 0.655514 O\n0.143488 0.486087 0.344486 O\n0.356511 0.858400 0.344487 O\n0.356511 0.141601 0.655514 O\n0.847996 0.352395 0.871360 O\n0.847996 0.647606 0.128642 O\n0.356618 0.348025 0.496126 O\n0.356618 0.651975 0.503875 O\n0.143382 0.851901 0.503876 O\n0.143382 0.148099 0.496125 O\n0.643382 0.348025 0.496126 O\n0.856618 0.148099 0.496125 O\n",
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"elements": [
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],
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"density": 2.733904183453771,
"density_atomic": 0.07388435807999051,
"volume": 785.0105422477462,
"volume_molar": 8.150765488792853,
"formula_full": "Mn4 Al8 Si10 O36",
"formula_reduced": "Mn2Al4Si5O18",
"formula_anonymous": "A2B4C5D18",
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"spacegroup": 66
}
]
}