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{
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{
"id": "mp-770494",
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"structure_string": "La4 Mg4 I20\n1.0\n15.303171 0.000000 0.000000\n0.000000 7.858094 0.000000\n0.000000 4.683140 11.443649\nLa Mg I\n4 4 20\ndirect\n0.745934 0.966385 0.875174 La\n0.754066 0.966385 0.375174 La\n0.245934 0.033615 0.624826 La\n0.254066 0.033615 0.124826 La\n0.049112 0.439687 0.773346 Mg\n0.549112 0.560313 0.726654 Mg\n0.450888 0.439687 0.273346 Mg\n0.950888 0.560313 0.226654 Mg\n0.065235 0.820799 0.704668 I\n0.797396 0.933798 0.634055 I\n0.375479 0.689761 0.697425 I\n0.893358 0.673739 0.998935 I\n0.625004 0.612677 0.913070 I\n0.434765 0.820799 0.204668 I\n0.702604 0.933798 0.134055 I\n0.124521 0.689761 0.197425 I\n0.606642 0.673739 0.498935 I\n0.874996 0.612677 0.413070 I\n0.125004 0.387323 0.586930 I\n0.393358 0.326261 0.501065 I\n0.875479 0.310239 0.802575 I\n0.297396 0.066202 0.865945 I\n0.565235 0.179201 0.795332 I\n0.374996 0.387323 0.086930 I\n0.106642 0.326261 0.001065 I\n0.624521 0.310239 0.302575 I\n0.202604 0.066202 0.365945 I\n0.934765 0.179201 0.295332 I\n",
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{
"id": "mp-1245936",
"created_at": "2022-09-04T14:44:22.625802Z",
"structure_string": "Ba28 Zr4 N24\n1.0\n12.493405 0.000000 0.000000\n0.000000 7.326721 0.000000\n0.000000 0.000000 15.034710\nBa Zr N\n28 4 24\ndirect\n0.005576 0.741168 0.973447 Ba\n0.494424 0.758832 0.473447 Ba\n0.505576 0.758832 0.026553 Ba\n0.994424 0.741168 0.526553 Ba\n0.994424 0.258832 0.026553 Ba\n0.505576 0.241168 0.526553 Ba\n0.494424 0.241168 0.973447 Ba\n0.005576 0.258832 0.473447 Ba\n0.269538 0.728889 0.627104 Ba\n0.230462 0.771111 0.127104 Ba\n0.769538 0.771111 0.372896 Ba\n0.730462 0.728889 0.872896 Ba\n0.730462 0.271111 0.372896 Ba\n0.769538 0.228889 0.872896 Ba\n0.230462 0.228889 0.627104 Ba\n0.269538 0.271111 0.127104 Ba\n0.279874 0.572078 0.877470 Ba\n0.220126 0.927922 0.377470 Ba\n0.779874 0.927922 0.122530 Ba\n0.720126 0.572078 0.622530 Ba\n0.720126 0.427922 0.122530 Ba\n0.779874 0.072078 0.622530 Ba\n0.220126 0.072078 0.877470 Ba\n0.279874 0.427922 0.377470 Ba\n0.000000 0.441950 0.750000 Ba\n0.500000 0.058050 0.250000 Ba\n0.000000 0.558050 0.250000 Ba\n0.500000 0.941950 0.750000 Ba\n0.000000 0.933951 0.750000 Zr\n0.500000 0.566049 0.250000 Zr\n0.000000 0.066049 0.250000 Zr\n0.500000 0.433951 0.750000 Zr\n0.132327 0.758156 0.780405 N\n0.367673 0.741844 0.280405 N\n0.632327 0.741844 0.219595 N\n0.867673 0.758156 0.719595 N\n0.867673 0.241844 0.219595 N\n0.632327 0.258156 0.719595 N\n0.367673 0.258156 0.780405 N\n0.132327 0.241844 0.280405 N\n0.164410 0.516659 0.517357 N\n0.335590 0.983341 0.017357 N\n0.664410 0.983341 0.482643 N\n0.835590 0.516659 0.982643 N\n0.835590 0.483341 0.482643 N\n0.664410 0.016659 0.982643 N\n0.335590 0.016659 0.517357 N\n0.164410 0.483341 0.017357 N\n0.481748 0.608185 0.639648 N\n0.018252 0.891815 0.139648 N\n0.981748 0.891815 0.360352 N\n0.518252 0.608185 0.860352 N\n0.518252 0.391815 0.360352 N\n0.981748 0.108185 0.860352 N\n0.018252 0.108185 0.639648 N\n0.481748 0.391815 0.139648 N\n",
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],
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"volume_molar": 14.799546367703904,
"formula_full": "Ba28 Zr4 N24",
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"energy": -330.68280274,
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"updated_at": "2021-11-28T01:36:40.913000Z",
"spacegroup": 60
},
{
"id": "mp-1201779",
"created_at": "2022-09-04T14:44:27.233895Z",
"structure_string": "Ba8 V4 Te16 H4 O52\n1.0\n11.020335 0.000000 0.000000\n0.000000 7.438933 0.000000\n-9.609276 0.000000 16.788627\nBa V Te H O\n8 4 16 4 52\ndirect\n0.050790 0.268180 0.303784 Ba\n0.050790 0.231820 0.803784 Ba\n0.949210 0.731820 0.696216 Ba\n0.949210 0.768180 0.196216 Ba\n0.926896 0.235288 0.036506 Ba\n0.926896 0.264712 0.536506 Ba\n0.073104 0.764712 0.963494 Ba\n0.073104 0.735288 0.463494 Ba\n0.512580 0.749943 0.105876 V\n0.512580 0.750057 0.605876 V\n0.487420 0.250057 0.894124 V\n0.487420 0.249943 0.394124 V\n0.659461 0.148160 0.105243 Te\n0.659461 0.351840 0.605243 Te\n0.340539 0.851840 0.894757 Te\n0.340539 0.648160 0.394757 Te\n0.736804 0.019976 0.312822 Te\n0.736804 0.480024 0.812822 Te\n0.263196 0.980024 0.687178 Te\n0.263196 0.519976 0.187178 Te\n0.694313 0.482566 0.281493 Te\n0.694313 0.017434 0.781493 Te\n0.305687 0.517434 0.718507 Te\n0.305687 0.982566 0.218507 Te\n0.741060 0.767360 0.466735 Te\n0.741060 0.732640 0.966735 Te\n0.258940 0.232640 0.533265 Te\n0.258940 0.267360 0.033265 Te\n0.680235 0.963349 0.553392 H\n0.680235 0.536651 0.053392 H\n0.319765 0.036651 0.446608 H\n0.319765 0.463349 0.946608 H\n0.852599 0.150641 0.149461 O\n0.852599 0.349359 0.649461 O\n0.147401 0.849359 0.850539 O\n0.147401 0.650641 0.350539 O\n0.649568 0.885020 0.097420 O\n0.649568 0.614980 0.597420 O\n0.350432 0.114980 0.902580 O\n0.350432 0.385020 0.402580 O\n0.644495 0.158002 0.200162 O\n0.644495 0.341998 0.700162 O\n0.355505 0.841998 0.799838 O\n0.355505 0.658002 0.299838 O\n0.901194 0.959690 0.313391 O\n0.901194 0.540310 0.813391 O\n0.098806 0.040310 0.686609 O\n0.098806 0.459690 0.186609 O\n0.794209 0.265807 0.354290 O\n0.794209 0.234193 0.854290 O\n0.205791 0.734193 0.645710 O\n0.205791 0.765807 0.145710 O\n0.775311 0.636618 0.372987 O\n0.775311 0.863382 0.872987 O\n0.224689 0.363382 0.627013 O\n0.224689 0.136618 0.127013 O\n0.834137 0.517548 0.255410 O\n0.834137 0.982452 0.755410 O\n0.165863 0.482452 0.744590 O\n0.165863 0.017548 0.244590 O\n0.830838 0.959764 0.439271 O\n0.830838 0.540236 0.939271 O\n0.169162 0.040236 0.560729 O\n0.169162 0.459764 0.060729 O\n0.772389 0.938651 0.558174 O\n0.772389 0.561349 0.058174 O\n0.227611 0.061349 0.441826 O\n0.227611 0.438651 0.941826 O\n0.902126 0.645020 0.538063 O\n0.902126 0.854980 0.038063 O\n0.097874 0.354980 0.461937 O\n0.097874 0.145020 0.961937 O\n0.549828 0.752666 0.204088 O\n0.549828 0.747334 0.704088 O\n0.450172 0.247334 0.795912 O\n0.450172 0.252666 0.295912 O\n0.354883 0.847834 0.038886 O\n0.354883 0.652166 0.538886 O\n0.645117 0.152166 0.961114 O\n0.645117 0.347834 0.461114 O\n0.524455 0.534917 0.081931 O\n0.524455 0.965083 0.581931 O\n0.475545 0.465083 0.918069 O\n0.475545 0.034917 0.418069 O\n",
"nsites": 84,
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"elements": [
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"V",
"Te",
"H",
"O"
],
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"density": 5.043162279978305,
"density_atomic": 0.061032148981692784,
"volume": 1376.3238129661247,
"volume_molar": 9.867161586930852,
"formula_full": "Ba8 V4 Te16 H4 O52",
"formula_reduced": "Ba2VTe4HO13",
"formula_anonymous": "ABC2D4E13",
"energy": -546.1089904400001,
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"updated_at": "2021-11-28T01:36:37.143000Z",
"spacegroup": 14
},
{
"id": "mp-850291",
"created_at": "2022-09-04T14:42:17.584820Z",
"structure_string": "Li4 Mn10 Si24 O60\n1.0\n5.202960 -9.011790 0.000000\n5.202960 9.011790 0.000000\n0.000000 0.000000 14.677221\nLi Mn Si O\n4 10 24 60\ndirect\n0.333333 0.666667 0.750000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.498919 0.500000 Mn\n0.000000 0.498919 0.000000 Mn\n0.333333 0.666667 0.003853 Mn\n0.333333 0.666667 0.496147 Mn\n0.501081 0.501081 0.000000 Mn\n0.501081 0.501081 0.500000 Mn\n0.666667 0.333333 0.996147 Mn\n0.666667 0.333333 0.503853 Mn\n0.498919 0.000000 0.000000 Mn\n0.498919 0.000000 0.500000 Mn\n0.113334 0.765547 0.358667 Si\n0.113334 0.765547 0.141333 Si\n0.233727 0.886191 0.859156 Si\n0.233727 0.886191 0.640844 Si\n0.113809 0.347535 0.859156 Si\n0.113809 0.347535 0.640844 Si\n0.234453 0.347787 0.141333 Si\n0.234453 0.347787 0.358667 Si\n0.652213 0.886666 0.141333 Si\n0.652213 0.886666 0.358667 Si\n0.347787 0.234453 0.641333 Si\n0.347787 0.234453 0.858667 Si\n0.652465 0.766273 0.640844 Si\n0.652465 0.766273 0.859156 Si\n0.347535 0.113809 0.359156 Si\n0.347535 0.113809 0.140844 Si\n0.766273 0.652465 0.140844 Si\n0.766273 0.652465 0.359156 Si\n0.886666 0.652213 0.858667 Si\n0.886666 0.652213 0.641333 Si\n0.765547 0.113334 0.858667 Si\n0.765547 0.113334 0.641333 Si\n0.886191 0.233727 0.140844 Si\n0.886191 0.233727 0.359156 Si\n0.057029 0.785317 0.614751 O\n0.057029 0.785317 0.885249 O\n0.217846 0.943480 0.383714 O\n0.217846 0.943480 0.116286 O\n0.123888 0.742093 0.250000 O\n0.155058 0.661872 0.418003 O\n0.155058 0.661872 0.081997 O\n0.256867 0.863326 0.750000 O\n0.158394 0.497968 0.914604 O\n0.158394 0.497968 0.585396 O\n0.056520 0.274366 0.116286 O\n0.056520 0.274366 0.383714 O\n0.339574 0.841606 0.914604 O\n0.339574 0.841606 0.585396 O\n0.136674 0.393541 0.750000 O\n0.257907 0.381795 0.250000 O\n0.506814 0.844942 0.418003 O\n0.506814 0.844942 0.081997 O\n0.214683 0.271713 0.885249 O\n0.214683 0.271713 0.614751 O\n0.338128 0.493186 0.418003 O\n0.338128 0.493186 0.081997 O\n0.271713 0.214683 0.114751 O\n0.271713 0.214683 0.385249 O\n0.618205 0.876112 0.250000 O\n0.502032 0.660426 0.585396 O\n0.502032 0.660426 0.914604 O\n0.274366 0.056520 0.883714 O\n0.274366 0.056520 0.616286 O\n0.606459 0.743133 0.750000 O\n0.381795 0.257907 0.750000 O\n0.728287 0.942971 0.885249 O\n0.728287 0.942971 0.614751 O\n0.493186 0.338128 0.918003 O\n0.493186 0.338128 0.581997 O\n0.393541 0.136674 0.250000 O\n0.725634 0.782154 0.116286 O\n0.725634 0.782154 0.383714 O\n0.660426 0.502032 0.085396 O\n0.660426 0.502032 0.414604 O\n0.782154 0.725634 0.883714 O\n0.782154 0.725634 0.616286 O\n0.497968 0.158394 0.085396 O\n0.497968 0.158394 0.414604 O\n0.743133 0.606459 0.250000 O\n0.876112 0.618205 0.750000 O\n0.661872 0.155058 0.918003 O\n0.661872 0.155058 0.581997 O\n0.942971 0.728287 0.114751 O\n0.942971 0.728287 0.385249 O\n0.844942 0.506814 0.918003 O\n0.844942 0.506814 0.581997 O\n0.742093 0.123888 0.750000 O\n0.841606 0.339574 0.085396 O\n0.841606 0.339574 0.414604 O\n0.863326 0.256867 0.250000 O\n0.785317 0.057029 0.114751 O\n0.785317 0.057029 0.385249 O\n0.943480 0.217846 0.883714 O\n0.943480 0.217846 0.616286 O\n",
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"elements": [
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],
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"density": 2.6676814934898543,
"density_atomic": 0.07120175468474396,
"volume": 1376.3705744880745,
"volume_molar": 8.457854426009439,
"formula_full": "Li4 Mn10 Si24 O60",
"formula_reduced": "Li2Mn5(Si2O5)6",
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"energy": -813.05777539,
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"updated_at": "2021-11-28T01:35:32.086000Z",
"spacegroup": 190
},
{
"id": "mp-605173",
"created_at": "2022-09-04T14:48:04.520698Z",
"structure_string": "As12 H36 Rh4 C12 Br12 O12\n1.0\n9.234999 0.000000 0.000000\n0.000000 9.344933 0.000000\n0.000000 6.665418 15.949005\nAs H Rh C Br O\n12 36 4 12 12 12\ndirect\n0.856083 0.271551 0.070470 As\n0.080120 0.550199 0.119764 As\n0.715729 0.621454 0.525035 As\n0.419880 0.550199 0.619764 As\n0.215729 0.378546 0.974965 As\n0.580120 0.449801 0.380236 As\n0.784271 0.621454 0.025035 As\n0.643917 0.271551 0.570470 As\n0.919880 0.449801 0.880236 As\n0.356083 0.728449 0.429530 As\n0.284271 0.378546 0.474965 As\n0.143917 0.728449 0.929530 As\n0.737307 0.409858 0.783542 H\n0.245677 0.982992 0.410989 H\n0.584624 0.817757 0.985585 H\n0.254323 0.982992 0.910989 H\n0.602472 0.293113 0.291917 H\n0.871677 0.126741 0.630539 H\n0.897528 0.293113 0.791917 H\n0.600084 0.499210 0.228442 H\n0.784702 0.025985 0.189390 H\n0.762693 0.409858 0.283542 H\n0.976807 0.634650 0.563030 H\n0.915376 0.817757 0.485585 H\n0.262693 0.590142 0.216458 H\n0.865634 0.762506 0.594510 H\n0.715298 0.025985 0.689390 H\n0.100084 0.500790 0.271558 H\n0.397528 0.706887 0.708083 H\n0.899916 0.499210 0.728442 H\n0.102472 0.706887 0.208083 H\n0.634366 0.762506 0.094510 H\n0.476807 0.365350 0.936970 H\n0.128323 0.873259 0.369461 H\n0.134366 0.237494 0.405490 H\n0.371677 0.873259 0.869461 H\n0.023193 0.365350 0.436970 H\n0.284702 0.974015 0.310610 H\n0.237307 0.590142 0.716458 H\n0.415376 0.182243 0.014415 H\n0.084624 0.182243 0.514415 H\n0.365634 0.237494 0.905490 H\n0.628323 0.126741 0.130539 H\n0.745677 0.017008 0.089011 H\n0.523193 0.634650 0.063030 H\n0.754323 0.017008 0.589011 H\n0.399916 0.500790 0.771558 H\n0.215298 0.974015 0.810610 H\n0.599466 0.696030 0.391803 Rh\n0.900534 0.696030 0.891803 Rh\n0.400534 0.303970 0.608197 Rh\n0.099466 0.303970 0.108197 Rh\n0.643996 0.407739 0.284272 C\n0.260803 0.912364 0.873064 C\n0.739197 0.087636 0.126936 C\n0.110101 0.278540 0.455654 C\n0.389899 0.278540 0.955654 C\n0.856004 0.407739 0.784272 C\n0.610101 0.721460 0.044346 C\n0.239197 0.912364 0.373064 C\n0.889899 0.721460 0.544346 C\n0.356004 0.592261 0.715728 C\n0.760803 0.087636 0.626936 C\n0.143996 0.592261 0.215728 C\n0.641326 0.688701 0.841910 Br\n0.141326 0.311299 0.658090 Br\n0.127803 0.034595 0.104481 Br\n0.358674 0.311299 0.158090 Br\n0.858674 0.688701 0.341910 Br\n0.627803 0.965405 0.395519 Br\n0.511704 0.206807 0.755244 Br\n0.372197 0.034595 0.604481 Br\n0.872197 0.965405 0.895519 Br\n0.011704 0.793193 0.744756 Br\n0.988296 0.206807 0.255244 Br\n0.488296 0.793193 0.244756 Br\n0.729330 0.419510 0.072497 O\n0.270670 0.580490 0.927503 O\n0.102271 0.371416 0.890736 O\n0.329416 0.708390 0.537330 O\n0.770670 0.419510 0.572497 O\n0.170584 0.708390 0.037330 O\n0.670584 0.291610 0.462670 O\n0.397729 0.371416 0.390736 O\n0.897729 0.628584 0.109264 O\n0.602271 0.628584 0.609264 O\n0.829416 0.291610 0.962670 O\n0.229330 0.580490 0.427503 O\n",
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"elements": [
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],
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"density": 3.1873135627196327,
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{
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}