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{
"id": "mp-1245303",
"created_at": "2022-09-04T14:43:07.480952Z",
"structure_string": "Li68 O34\n1.0\n9.573134 -0.012479 0.014041\n-0.045815 10.140122 0.343861\n-0.014365 0.339642 10.097947\nLi O\n68 34\ndirect\n0.735609 0.291660 0.432671 Li\n0.206290 0.348734 0.638733 Li\n0.940324 0.844004 0.968947 Li\n0.157568 0.966131 0.145212 Li\n0.739861 0.821443 0.193593 Li\n0.852002 0.491047 0.546300 Li\n0.197490 0.770978 0.852516 Li\n0.884491 0.336129 0.247009 Li\n0.195861 0.395319 0.208686 Li\n0.104918 0.610316 0.531750 Li\n0.498042 0.552748 0.952109 Li\n0.288963 0.578583 0.060084 Li\n0.616250 0.705875 0.523852 Li\n0.949501 0.310408 0.474093 Li\n0.423864 0.456469 0.760339 Li\n0.418800 0.237248 0.645918 Li\n0.822361 0.541720 0.171889 Li\n0.266223 0.280534 0.965221 Li\n0.160257 0.977317 0.924426 Li\n0.259536 0.391773 0.422956 Li\n0.649528 0.302228 0.129634 Li\n0.238838 0.825549 0.621259 Li\n0.425894 0.569393 0.421587 Li\n0.823214 0.662305 0.394006 Li\n0.049317 0.159849 0.878814 Li\n0.519262 0.894632 0.108580 Li\n0.446394 0.812594 0.350605 Li\n0.866079 0.129297 0.683546 Li\n0.686891 0.642553 0.748192 Li\n0.737743 0.947565 0.797014 Li\n0.459039 0.813106 0.857334 Li\n0.449065 0.234643 0.397118 Li\n0.718289 0.294314 0.811883 Li\n0.266025 0.059430 0.626550 Li\n0.180570 0.848215 0.395238 Li\n0.646973 0.511418 0.303160 Li\n0.954467 0.629127 0.734918 Li\n0.152289 0.520064 0.830812 Li\n0.069680 0.996850 0.706826 Li\n0.616675 0.409332 0.642648 Li\n0.536760 0.099492 0.196528 Li\n0.960230 0.351524 0.004156 Li\n0.330050 0.045722 0.385826 Li\n0.665021 0.677307 0.028366 Li\n0.117572 0.145981 0.425398 Li\n0.012878 0.737853 0.177241 Li\n0.621422 0.060106 0.447679 Li\n0.308755 0.139781 0.157152 Li\n0.077132 0.201320 0.204628 Li\n0.749999 0.452150 0.947877 Li\n0.497652 0.627050 0.187788 Li\n0.008160 0.512886 0.339234 Li\n0.310032 0.812503 0.098631 Li\n0.364548 0.099881 0.835609 Li\n0.963212 0.372887 0.715332 Li\n0.314181 0.608759 0.621331 Li\n0.224536 0.649460 0.326472 Li\n0.983720 0.583525 0.011257 Li\n0.985920 0.795819 0.529866 Li\n0.778457 0.113893 0.242034 Li\n0.837882 0.077458 0.004871 Li\n0.605978 0.137843 0.976387 Li\n0.502894 0.330149 0.917426 Li\n0.752936 0.843938 0.620053 Li\n0.918539 0.032786 0.462896 Li\n0.632437 0.142224 0.640983 Li\n0.445564 0.384106 0.165650 Li\n0.479402 0.941453 0.664683 Li\n0.131409 0.810762 0.033602 O\n0.081601 0.430943 0.519869 O\n0.140729 0.132272 0.045053 O\n0.455200 0.224020 0.067286 O\n0.797736 0.306011 0.626517 O\n0.623456 0.208926 0.315246 O\n0.334024 0.520297 0.253555 O\n0.785606 0.257966 0.996993 O\n0.036301 0.710957 0.363090 O\n0.017143 0.446853 0.154953 O\n0.816992 0.462729 0.366560 O\n0.624323 0.493368 0.113728 O\n0.610113 0.698965 0.336837 O\n0.111627 0.968352 0.521788 O\n0.765821 0.019353 0.576448 O\n0.957138 0.482748 0.859564 O\n0.542327 0.188959 0.793398 O\n0.463658 0.731363 0.029678 O\n0.819984 0.674677 0.590153 O\n0.685218 0.993277 0.119553 O\n0.928896 0.005554 0.845005 O\n0.300329 0.924798 0.781071 O\n0.607640 0.812773 0.737718 O\n0.257644 0.229515 0.318450 O\n0.346595 0.941343 0.230650 O\n0.609782 0.480219 0.812430 O\n0.446447 0.087783 0.535306 O\n0.940071 0.177029 0.340246 O\n0.403569 0.425615 0.575570 O\n0.847034 0.711225 0.080429 O\n0.319023 0.464347 0.918137 O\n0.324378 0.724300 0.472622 O\n0.185173 0.190783 0.738899 O\n0.144644 0.673637 0.704416 O\n",
"nsites": 102,
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"elements": [
"Li",
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],
"chemical_system": "Li-O",
"density": 1.723042170091859,
"density_atomic": 0.10417586679969713,
"volume": 979.113523443191,
"volume_molar": 5.780744566857309,
"formula_full": "Li68 O34",
"formula_reduced": "Li2O",
"formula_anonymous": "AB2",
"energy": -492.1458542700001,
"energy_per_atom": -4.824959355588236,
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"updated_at": "2021-11-28T01:35:56.334000Z",
"spacegroup": 1
},
{
"id": "mp-1221995",
"created_at": "2022-09-04T14:43:07.484333Z",
"structure_string": "Mn12 Fe4 Co8 P12\n1.0\n3.495863 0.000000 0.000000\n0.000000 5.831608 0.000000\n0.000000 0.022044 20.059170\nMn Fe Co P\n12 4 8 12\ndirect\n0.500000 0.472773 0.943624 Mn\n0.500000 0.471531 0.610210 Mn\n0.500000 0.472782 0.277063 Mn\n0.500000 0.971251 0.889681 Mn\n0.500000 0.972158 0.556220 Mn\n0.500000 0.971932 0.222801 Mn\n0.000000 0.527201 0.723048 Mn\n0.000000 0.527178 0.389342 Mn\n0.000000 0.527019 0.055972 Mn\n0.000000 0.027410 0.776908 Mn\n0.000000 0.027165 0.443868 Mn\n0.000000 0.027109 0.110416 Mn\n0.500000 0.354453 0.812753 Fe\n0.500000 0.354939 0.479086 Fe\n0.500000 0.355136 0.145824 Fe\n0.500000 0.854734 0.687101 Fe\n0.500000 0.856202 0.354788 Co\n0.500000 0.856121 0.021375 Co\n0.000000 0.647273 0.854993 Co\n0.000000 0.646822 0.521938 Co\n0.000000 0.646305 0.188395 Co\n0.000000 0.144988 0.978347 Co\n0.000000 0.147715 0.644679 Co\n0.000000 0.144600 0.311700 Co\n0.500000 0.730386 0.790596 P\n0.500000 0.731477 0.458234 P\n0.500000 0.731479 0.124776 P\n0.500000 0.230561 0.709204 P\n0.500000 0.233526 0.375677 P\n0.500000 0.233408 0.042457 P\n0.000000 0.267805 0.874604 P\n0.000000 0.267548 0.541331 P\n0.000000 0.267362 0.208042 P\n0.000000 0.766788 0.958210 P\n0.000000 0.768210 0.625289 P\n0.000000 0.766652 0.291447 P\n",
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"elements": [
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"Co",
"P"
],
"chemical_system": "Co-Fe-Mn-P",
"density": 7.007783325480633,
"density_atomic": 0.08803326594662995,
"volume": 408.936322115153,
"volume_molar": 6.840755815705979,
"formula_full": "Mn12 Fe4 Co8 P12",
"formula_reduced": "Mn3FeCo2P3",
"formula_anonymous": "AB2C3D3",
"energy": -287.67116508,
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"updated_at": "2021-11-28T01:36:01.381000Z",
"spacegroup": 6
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{
"id": "mp-1016880",
"created_at": "2022-09-04T14:42:53.440835Z",
"structure_string": "Zn1 Rh1 O3\n1.0\n3.891291 0.000000 0.000000\n0.000000 3.891291 0.000000\n0.000000 0.000000 3.891291\nZn Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 6.096070583751542,
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"formula_full": "Zn1 Rh1 O3",
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"updated_at": "2021-11-28T01:35:56.392000Z",
"spacegroup": 221
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{
"id": "mp-1035614",
"created_at": "2022-09-04T14:42:53.461301Z",
"structure_string": "K1 Mg14 Ga1 O16\n1.0\n8.657878 0.000000 0.000000\n0.000000 8.538415 0.000000\n0.000000 0.000000 4.403047\nK Mg Ga O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 K\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.247078 0.500000 Mg\n-0.000000 0.752922 0.500000 Mg\n0.500000 0.248527 0.500000 Mg\n0.500000 0.751473 0.500000 Mg\n0.252150 -0.000000 0.500000 Mg\n0.251603 0.500000 0.500000 Mg\n0.747850 -0.000000 0.500000 Mg\n0.748397 0.500000 0.500000 Mg\n0.255663 0.247764 -0.000000 Mg\n0.255663 0.752236 0.000000 Mg\n0.744337 0.247764 -0.000000 Mg\n0.744337 0.752236 0.000000 Mg\n-0.000000 0.500000 -0.000000 Ga\n0.274719 -0.000000 -0.000000 O\n0.247590 0.500000 -0.000000 O\n0.725281 -0.000000 -0.000000 O\n0.752410 0.500000 -0.000000 O\n0.248904 0.251319 0.500000 O\n0.248904 0.748681 0.500000 O\n0.751096 0.251319 0.500000 O\n0.751096 0.748681 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.281863 -0.000000 O\n-0.000000 0.718137 0.000000 O\n0.500000 0.257589 -0.000000 O\n0.500000 0.742411 0.000000 O\n",
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"formula_full": "K1 Mg14 Ga1 O16",
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"spacegroup": 47
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{
"id": "mp-1043428",
"created_at": "2022-09-04T14:42:53.461288Z",
"structure_string": "Mg2 V6 P8 O28\n1.0\n7.735528 0.000000 0.000000\n0.000000 7.457117 0.000000\n0.000000 3.529208 8.876027\nMg V P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.128621 0.810253 0.523157 V\n0.628621 0.189747 0.976843 V\n0.871379 0.189747 0.476843 V\n0.371379 0.810253 0.023157 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.928424 0.407951 0.708240 P\n0.428424 0.592049 0.791760 P\n0.071576 0.592049 0.291760 P\n0.571576 0.407951 0.208240 P\n0.207933 0.136695 0.684536 P\n0.707933 0.863305 0.815464 P\n0.792067 0.863305 0.315464 P\n0.292067 0.136695 0.184536 P\n0.378204 0.201933 0.597789 O\n0.878204 0.798067 0.902211 O\n0.621796 0.798067 0.402211 O\n0.121796 0.201933 0.097789 O\n0.383247 0.718462 0.624551 O\n0.883247 0.281538 0.875449 O\n0.616753 0.281538 0.375449 O\n0.116753 0.718462 0.124551 O\n0.796314 0.385897 0.596431 O\n0.296314 0.614103 0.903569 O\n0.203686 0.614103 0.403569 O\n0.703686 0.385897 0.096431 O\n0.112951 0.332024 0.673686 O\n0.612951 0.667976 0.826314 O\n0.887049 0.667976 0.326314 O\n0.387049 0.332024 0.173686 O\n0.526778 0.608416 0.203442 O\n0.026778 0.391584 0.296558 O\n0.473222 0.391584 0.796558 O\n0.973222 0.608416 0.703442 O\n0.780696 0.980993 0.145952 O\n0.280696 0.019007 0.354048 O\n0.219304 0.019007 0.854048 O\n0.719304 0.980993 0.645952 O\n0.411705 0.037484 0.107421 O\n0.911705 0.962516 0.392579 O\n0.588295 0.962516 0.892579 O\n0.088295 0.037484 0.607421 O\n",
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{
"id": "mp-1179308",
"created_at": "2022-09-04T14:42:53.462562Z",
"structure_string": "Sr3 S6 O30\n1.0\n3.368721 -5.834796 0.000000\n3.368721 5.834796 0.000000\n0.000000 0.000000 18.001330\nSr S O\n3 6 30\ndirect\n0.000000 0.000000 0.671373 Sr\n0.000000 0.000000 0.338040 Sr\n0.000000 0.000000 0.004707 Sr\n0.400820 0.091440 0.504367 S\n0.908560 0.309379 0.171034 S\n0.690621 0.599180 0.837700 S\n0.599180 0.908560 0.504367 S\n0.091440 0.690621 0.171034 S\n0.309379 0.400820 0.837700 S\n0.262786 0.014279 0.573417 O\n0.985721 0.248507 0.240084 O\n0.751493 0.737214 0.906750 O\n0.737214 0.985721 0.573417 O\n0.014279 0.751493 0.240084 O\n0.248507 0.262786 0.906750 O\n0.252346 0.999786 0.437762 O\n0.000214 0.252561 0.104428 O\n0.747439 0.747654 0.771095 O\n0.747654 0.000214 0.437762 O\n0.999786 0.747439 0.104428 O\n0.252561 0.252346 0.771095 O\n0.569441 0.332201 0.501928 O\n0.667799 0.237240 0.168594 O\n0.762760 0.430559 0.835261 O\n0.430559 0.667799 0.501928 O\n0.332201 0.762760 0.168594 O\n0.237240 0.569441 0.835261 O\n0.272753 0.551178 0.654684 O\n0.448822 0.721576 0.321350 O\n0.278424 0.727247 0.988017 O\n0.727247 0.448822 0.654684 O\n0.551178 0.278424 0.321350 O\n0.721576 0.272753 0.988017 O\n0.734996 0.292551 0.687492 O\n0.707449 0.442445 0.354159 O\n0.557555 0.265004 0.020825 O\n0.265004 0.707449 0.687492 O\n0.292551 0.557555 0.354159 O\n0.442445 0.734996 0.020825 O\n",
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{
"id": "mp-1068635",
"created_at": "2022-09-04T14:42:53.662969Z",
"structure_string": "Y1 Si2 Ir2\n1.0\n-2.094806 2.094806 4.971229\n2.094806 -2.094806 4.971229\n2.094806 2.094806 -4.971229\nY Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.631188 0.631188 0.000000 Ir\n0.368812 0.368812 0.000000 Ir\n",
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"formula_full": "Y1 Si2 Ir2",
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{
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