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{
"id": "mp-1246551",
"created_at": "2022-09-04T14:44:18.066386Z",
"structure_string": "Mg2 V2 W2 S8\n1.0\n6.059541 -0.001538 3.496091\n2.010196 6.021436 3.509701\n-0.156982 -0.094100 7.263455\nMg V W S\n2 2 2 8\ndirect\n0.874611 0.875184 0.875761 Mg\n0.125368 0.124867 0.124223 Mg\n0.499991 0.499987 0.000114 V\n0.499998 0.999982 0.500003 V\n0.499800 0.500029 0.499940 W\n0.000213 0.499991 0.499987 W\n0.737223 0.739145 0.738881 S\n0.259487 0.257582 0.723505 S\n0.259422 0.723504 0.257768 S\n0.715354 0.260825 0.261078 S\n0.740533 0.276645 0.742118 S\n0.284662 0.739108 0.738948 S\n0.262796 0.260822 0.261124 S\n0.740545 0.742321 0.276550 S\n",
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{
"id": "mp-752608",
"created_at": "2022-09-04T14:44:16.996098Z",
"structure_string": "Li2 V3 Co1 O8\n1.0\n5.070316 -2.927128 0.000000\n5.070316 2.927128 0.000000\n3.380464 0.000000 4.780025\nLi V Co O\n2 3 1 8\ndirect\n0.875352 0.875352 0.875352 Li\n0.124648 0.124648 0.124648 Li\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 Co\n0.735387 0.285923 0.735387 O\n0.735387 0.735387 0.285923 O\n0.261167 0.261167 0.261167 O\n0.285923 0.735387 0.735387 O\n0.714077 0.264613 0.264613 O\n0.738833 0.738833 0.738833 O\n0.264613 0.264613 0.714077 O\n0.264613 0.714077 0.264613 O\n",
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"formula_full": "Li2 V3 Co1 O8",
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"updated_at": "2021-11-28T01:36:28.497000Z",
"spacegroup": 166
},
{
"id": "mp-754966",
"created_at": "2022-09-04T14:44:17.000116Z",
"structure_string": "Li4 Mn2 F12\n1.0\n4.667446 0.000000 0.000000\n0.000000 4.667446 0.000000\n0.000000 0.000000 8.924186\nLi Mn F\n4 2 12\ndirect\n0.000000 0.000000 0.336820 Li\n0.000000 0.000000 0.663180 Li\n0.500000 0.500000 0.163180 Li\n0.500000 0.500000 0.836820 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.190084 0.809916 0.152076 F\n0.190084 0.809916 0.847924 F\n0.219624 0.780376 0.500000 F\n0.280376 0.280376 0.000000 F\n0.309916 0.309916 0.347924 F\n0.309916 0.309916 0.652076 F\n0.690084 0.690084 0.347924 F\n0.690084 0.690084 0.652076 F\n0.719624 0.719624 0.000000 F\n0.780376 0.219624 0.500000 F\n0.809916 0.190084 0.152076 F\n0.809916 0.190084 0.847924 F\n",
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"elements": [
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],
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"volume": 194.4138575215647,
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"formula_full": "Li4 Mn2 F12",
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},
{
"id": "mp-1377393",
"created_at": "2022-09-04T14:44:17.004362Z",
"structure_string": "Sr9 Zn2 Cu2 O14\n1.0\n1.827685 11.204765 0.000000\n-1.827685 11.204765 0.000000\n0.000000 1.697343 11.236583\nSr Zn Cu O\n9 2 2 14\ndirect\n0.694442 0.694442 0.427480 Sr\n0.679337 0.679337 0.083081 Sr\n0.681626 0.681626 0.788045 Sr\n0.308667 0.308667 0.217711 Sr\n0.515160 0.515160 0.174579 Sr\n0.496108 0.496108 0.500501 Sr\n0.307520 0.307520 0.581135 Sr\n0.481856 0.481856 0.805791 Sr\n0.321274 0.321274 0.875465 Sr\n0.895068 0.895068 0.044387 Zn\n0.110233 0.110233 0.298003 Zn\n0.105433 0.105433 0.621667 Cu\n0.892279 0.892279 0.374757 Cu\n0.200850 0.200850 0.275579 O\n0.803432 0.803432 0.073461 O\n0.972519 0.972519 0.352858 O\n0.088788 0.088788 0.139218 O\n0.810552 0.810552 0.401467 O\n0.591940 0.591940 0.364857 O\n0.205304 0.205304 0.925570 O\n0.790229 0.790229 0.728710 O\n0.417383 0.417383 0.100589 O\n0.187204 0.187204 0.598106 O\n0.025103 0.025103 0.644892 O\n0.577178 0.577178 0.911909 O\n0.911266 0.911266 0.872739 O\n0.403710 0.403710 0.653988 O\n",
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"elements": [
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],
"chemical_system": "Cu-O-Sr-Zn",
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"density_atomic": 0.05866720583967281,
"volume": 460.2230430708813,
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"formula_full": "Sr9 Zn2 Cu2 O14",
"formula_reduced": "Sr9Zn2(CuO7)2",
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"energy": -158.39682217,
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"spacegroup": 8
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{
"id": "mp-646749",
"created_at": "2022-09-04T14:44:12.861639Z",
"structure_string": "Nb8 Ni16 O36\n1.0\n5.122533 0.000000 0.000000\n0.000000 8.812515 0.000000\n0.000000 0.000000 14.490882\nNb Ni O\n8 16 36\ndirect\n0.498310 0.530849 0.355315 Nb\n0.998310 0.969151 0.355315 Nb\n0.001690 0.969151 0.855315 Nb\n0.501690 0.530849 0.855315 Nb\n0.498310 0.469151 0.144685 Nb\n0.998310 0.030849 0.144685 Nb\n0.501690 0.469151 0.644685 Nb\n0.001690 0.030849 0.644685 Nb\n0.994530 0.664717 0.002933 Ni\n0.501028 0.837243 0.186748 Ni\n0.505470 0.164717 0.997067 Ni\n0.998972 0.337243 0.813252 Ni\n0.494530 0.835283 0.002933 Ni\n0.498972 0.162757 0.813252 Ni\n0.505470 0.835283 0.502933 Ni\n0.501028 0.162757 0.313252 Ni\n0.001028 0.337243 0.313252 Ni\n0.001028 0.662757 0.186748 Ni\n0.494530 0.164717 0.497067 Ni\n0.005470 0.335283 0.997067 Ni\n0.994530 0.335283 0.497067 Ni\n0.998972 0.662757 0.686748 Ni\n0.498972 0.837243 0.686748 Ni\n0.005470 0.664717 0.502933 Ni\n0.647000 0.350454 0.749178 O\n0.827312 0.835005 0.597058 O\n0.672688 0.335005 0.402942 O\n0.327312 0.664995 0.597058 O\n0.209695 0.500000 0.750000 O\n0.170453 0.170971 0.071052 O\n0.329547 0.329029 0.571052 O\n0.834466 0.503803 0.585178 O\n0.829547 0.170971 0.571052 O\n0.670453 0.329029 0.071052 O\n0.327312 0.335005 0.902942 O\n0.172688 0.164995 0.402942 O\n0.665534 0.996197 0.085178 O\n0.353000 0.350454 0.249178 O\n0.334466 0.996197 0.585178 O\n0.147000 0.850454 0.750822 O\n0.672688 0.664995 0.097058 O\n0.165534 0.496197 0.414822 O\n0.329547 0.670971 0.928948 O\n0.790305 0.500000 0.250000 O\n0.853000 0.149546 0.249178 O\n0.853000 0.850454 0.250822 O\n0.647000 0.649546 0.750822 O\n0.834466 0.496197 0.914822 O\n0.290305 0.000000 0.250000 O\n0.165534 0.503803 0.085178 O\n0.172688 0.835005 0.097058 O\n0.665534 0.003803 0.414822 O\n0.709695 0.000000 0.750000 O\n0.170453 0.829029 0.428948 O\n0.670453 0.670971 0.428948 O\n0.334466 0.003803 0.914822 O\n0.147000 0.149546 0.749178 O\n0.829547 0.829029 0.928948 O\n0.353000 0.649546 0.250822 O\n0.827312 0.164995 0.902942 O\n",
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"formula_full": "Nb8 Ni16 O36",
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"spacegroup": 60
},
{
"id": "mp-866025",
"created_at": "2022-09-04T14:44:15.500143Z",
"structure_string": "Cs1 Cr5 Te8\n1.0\n2.021537 10.276199 0.000000\n-2.021537 10.276199 0.000000\n0.000000 2.355052 9.398554\nCs Cr Te\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.659739 0.659739 0.011578 Cr\n0.340261 0.340261 0.988422 Cr\n0.703858 0.703858 0.669128 Cr\n0.296142 0.296142 0.330872 Cr\n0.000000 0.000000 0.000000 Cr\n0.760622 0.760622 0.158133 Te\n0.239378 0.239378 0.841867 Te\n0.427417 0.427417 0.159501 Te\n0.572583 0.572583 0.840499 Te\n0.909437 0.909437 0.835027 Te\n0.090563 0.090563 0.164973 Te\n0.828058 0.828058 0.491742 Te\n0.171942 0.171942 0.508258 Te\n",
"nsites": 14,
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"elements": [
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],
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{
"id": "mp-774930",
"created_at": "2022-09-04T14:44:12.893714Z",
"structure_string": "Li4 Fe5 P6 W1 O24\n1.0\n8.492268 0.000000 0.000000\n3.846563 7.756670 0.000000\n3.862788 2.510484 7.356395\nLi Fe P W O\n4 5 6 1 24\ndirect\n0.744794 0.152568 0.353719 Li\n0.293767 0.840983 0.642199 Li\n0.635105 0.297382 0.847318 Li\n0.845798 0.643424 0.296732 Li\n0.017010 0.004656 0.004104 Fe\n0.351000 0.354433 0.349700 Fe\n0.488607 0.504408 0.497983 Fe\n0.148442 0.150999 0.149211 Fe\n0.652371 0.653231 0.654846 Fe\n0.056220 0.745802 0.443299 P\n0.441421 0.052507 0.745789 P\n0.746455 0.440248 0.053428 P\n0.249849 0.546709 0.950048 P\n0.556996 0.952382 0.251705 P\n0.939433 0.246113 0.544659 P\n0.853385 0.850193 0.855338 W\n0.468446 0.899934 0.683409 O\n0.679926 0.469374 0.902011 O\n0.904479 0.672008 0.476547 O\n0.054579 0.909640 0.264196 O\n0.011266 0.807737 0.605698 O\n0.248285 0.600783 0.430990 O\n0.251982 0.077845 0.893525 O\n0.460718 0.231400 0.586382 O\n0.167247 0.406420 0.989185 O\n0.602862 0.428883 0.245242 O\n0.103625 0.751468 0.912319 O\n0.401783 0.005339 0.181469 O\n0.599602 0.995876 0.826814 O\n0.896948 0.251700 0.077555 O\n0.404515 0.563308 0.758559 O\n0.811781 0.604936 0.005418 O\n0.565256 0.760904 0.406577 O\n0.758846 0.911066 0.102274 O\n0.749315 0.402078 0.571112 O\n0.950519 0.177856 0.405413 O\n0.916203 0.095397 0.746334 O\n0.106275 0.295363 0.504512 O\n0.309868 0.523552 0.101147 O\n0.555020 0.098097 0.306236 O\n",
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"formula_full": "Li4 Fe5 P6 W1 O24",
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{
"id": "mp-1236487",
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"structure_string": "Li1 Sc4 Fe4 O12\n1.0\n5.232216 -0.141525 -0.188867\n-0.149333 5.234635 0.057034\n-0.279086 0.097896 8.431488\nLi Sc Fe O\n1 4 4 12\ndirect\n0.754415 0.016935 0.926524 Li\n0.088389 0.934880 0.714732 Sc\n0.482145 0.469993 0.795173 Sc\n0.567106 0.557379 0.226809 Sc\n0.007792 0.039766 0.301234 Sc\n0.009654 0.524276 0.002302 Fe\n0.926896 0.440996 0.561885 Fe\n0.353844 0.060547 0.065098 Fe\n0.521191 0.980974 0.497470 Fe\n0.199253 0.361968 0.187116 O\n0.185813 0.179477 0.528206 O\n0.165863 0.232757 0.869020 O\n0.316087 0.688146 0.611019 O\n0.319108 0.743535 0.930809 O\n0.364043 0.874591 0.283516 O\n0.704679 0.165595 0.685603 O\n0.665672 0.334288 0.026450 O\n0.720214 0.275594 0.375835 O\n0.851294 0.807085 0.117804 O\n0.817098 0.764188 0.454826 O\n0.841943 0.647028 0.780238 O\n",
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{
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"structure_string": "Sm3 Co9\n1.0\n-2.517967 -4.361247 0.000000\n-5.035935 0.000000 0.000000\n-2.517967 -1.453749 -8.248775\nSm Co\n3 9\ndirect\n0.860365 0.860365 0.418904 Sm\n0.139635 0.139635 0.581096 Sm\n0.000000 0.000000 0.000000 Sm\n0.419842 0.419842 0.240474 Co\n0.919842 0.419842 0.240474 Co\n0.419842 0.919842 0.240474 Co\n0.580158 0.580158 0.759526 Co\n0.080158 0.580158 0.759526 Co\n0.580158 0.080158 0.759526 Co\n0.665495 0.665495 0.003514 Co\n0.334505 0.334505 0.996486 Co\n0.500000 0.500000 0.500000 Co\n",
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{
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"structure_string": "Cu4 P12 O36\n1.0\n8.422586 0.000000 0.000000\n0.000000 8.447494 0.000000\n0.000000 0.000000 9.015835\nCu P O\n4 12 36\ndirect\n0.653005 0.625841 0.614008 Cu\n0.846995 0.374159 0.114008 Cu\n0.346995 0.125841 0.885992 Cu\n0.153005 0.874159 0.385992 Cu\n0.801330 0.681125 0.918760 P\n0.022500 0.684437 0.667736 P\n0.188013 0.531119 0.193319 P\n0.311987 0.468881 0.693319 P\n0.477500 0.315563 0.167736 P\n0.698670 0.318875 0.418760 P\n0.198670 0.181125 0.581240 P\n0.977500 0.184437 0.832264 P\n0.811987 0.031119 0.306681 P\n0.688013 0.968881 0.806681 P\n0.522500 0.815563 0.332264 P\n0.301330 0.818875 0.081240 P\n0.960370 0.733402 0.830775 O\n0.614604 0.680266 0.398147 O\n0.222619 0.647116 0.052644 O\n0.886342 0.618403 0.578317 O\n0.843743 0.613423 0.068154 O\n0.149168 0.631706 0.327706 O\n0.420392 0.601703 0.647909 O\n0.693291 0.580877 0.823077 O\n0.140085 0.545117 0.718627 O\n0.359915 0.454883 0.218627 O\n0.806709 0.419123 0.323077 O\n0.079608 0.398297 0.147909 O\n0.350832 0.368294 0.827706 O\n0.656257 0.386577 0.568154 O\n0.613658 0.381597 0.078317 O\n0.277381 0.352884 0.552644 O\n0.885396 0.319734 0.898147 O\n0.539630 0.266598 0.330775 O\n0.039630 0.233402 0.669225 O\n0.385396 0.180266 0.101853 O\n0.777381 0.147116 0.447356 O\n0.113658 0.118403 0.921683 O\n0.156257 0.113423 0.431846 O\n0.850832 0.131706 0.172294 O\n0.579608 0.101703 0.852091 O\n0.306709 0.080877 0.676923 O\n0.859915 0.045117 0.781373 O\n0.640085 0.954883 0.281373 O\n0.193291 0.919123 0.176923 O\n0.920392 0.898297 0.352091 O\n0.649168 0.868294 0.672294 O\n0.343743 0.886577 0.931846 O\n0.386342 0.881597 0.421683 O\n0.722619 0.852884 0.947356 O\n0.114604 0.819734 0.601853 O\n0.460370 0.766598 0.169225 O\n",
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"volume": 641.4743585026724,
"volume_molar": 7.428940155449609,
"formula_full": "Cu4 P12 O36",
"formula_reduced": "Cu(PO3)3",
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"updated_at": "2021-11-28T01:36:34.020000Z",
"spacegroup": 19
},
{
"id": "mp-753914",
"created_at": "2022-09-04T14:44:18.107859Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n5.117062 0.000000 0.000000\n0.000000 8.783621 0.000000\n0.000000 5.721734 8.318157\nLi Mn P O\n2 4 4 16\ndirect\n0.561033 0.497088 0.004971 Li\n0.438967 0.497088 0.504971 Li\n0.057999 0.498866 0.242204 Mn\n0.453249 0.001579 0.758225 Mn\n0.546751 0.001579 0.258225 Mn\n0.942001 0.498866 0.742204 Mn\n0.543097 0.745998 0.129522 P\n0.955861 0.249792 0.621598 P\n0.044139 0.249792 0.121598 P\n0.456903 0.745998 0.629522 P\n0.837215 0.709051 0.175505 O\n0.657026 0.259568 0.643669 O\n0.389103 0.579175 0.278011 O\n0.913233 0.420284 0.113073 O\n0.069893 0.067552 0.759766 O\n0.483220 0.739994 0.981953 O\n0.930107 0.067552 0.259766 O\n0.023773 0.278805 0.459139 O\n0.535168 0.929765 0.600507 O\n0.342974 0.259568 0.143669 O\n0.610897 0.579175 0.778011 O\n0.976227 0.278805 0.959139 O\n0.162785 0.709051 0.675505 O\n0.516780 0.739994 0.481953 O\n0.464832 0.929765 0.100507 O\n0.086767 0.420284 0.613073 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7249351955552887,
"density_atomic": 0.06954276712965375,
"volume": 373.8706564771325,
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"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -205.83747236,
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"updated_at": "2021-11-28T01:36:36.836000Z",
"spacegroup": 7
},
{
"id": "mp-16471",
"created_at": "2022-09-04T14:44:12.877639Z",
"structure_string": "Np1 Ge2 Rh2\n1.0\n-2.060913 2.060913 5.287201\n2.060913 -2.060913 5.287201\n2.060913 2.060913 -5.287201\nNp Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.620915 0.620915 0.000000 Ge\n0.379085 0.379085 0.000000 Ge\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n",
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"Rh"
],
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"density": 10.8714757334862,
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"volume": 89.82663477856165,
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"formula_full": "Np1 Ge2 Rh2",
"formula_reduced": "Np(GeRh)2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:36:25.796000Z",
"spacegroup": 139
}
]
}