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{
"id": "mp-1093815",
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"structure_string": "Li2 Sc1 In1\n1.0\n-5.830803 6.195357 7.909795\n5.830803 -6.195357 7.909795\n5.830803 6.195357 -7.909795\nLi Sc In\n2 1 1\ndirect\n0.000000 0.254295 0.254295 Li\n0.000000 0.745705 0.745705 Li\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 In\n",
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{
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"nsites": 36,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.7138642690112467,
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"volume": 462.29038869592955,
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"formula_full": "Li2 Mn2 P8 O24",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -275.2315135,
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"updated_at": "2021-11-28T01:34:31.187000Z",
"spacegroup": 15
},
{
"id": "mp-571191",
"created_at": "2022-09-04T14:39:06.476600Z",
"structure_string": "La2 Zn22\n1.0\n-5.350288 5.350288 3.442904\n5.350288 -5.350288 3.442904\n5.350288 5.350288 -3.442904\nLa Zn\n2 22\ndirect\n0.250000 0.750000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.902922 0.575081 0.084311 Zn\n0.625000 0.875000 0.250000 Zn\n0.424919 0.509230 0.327841 Zn\n0.490770 0.575081 0.672159 Zn\n0.424919 0.097078 0.915689 Zn\n0.759230 0.174919 0.827841 Zn\n0.490770 0.818611 0.915689 Zn\n0.500000 0.500000 0.000000 Zn\n0.759230 0.931389 0.584311 Zn\n0.750000 0.250000 0.500000 Zn\n0.068611 0.652922 0.827841 Zn\n0.125000 0.375000 0.750000 Zn\n0.347078 0.174919 0.415689 Zn\n0.825081 0.652922 0.584311 Zn\n0.902922 0.818611 0.327841 Zn\n0.181389 0.097078 0.672159 Zn\n0.068611 0.240770 0.415689 Zn\n0.347078 0.931389 0.172159 Zn\n0.825081 0.240770 0.172159 Zn\n0.181389 0.509230 0.084311 Zn\n0.625000 0.375000 0.250000 Zn\n0.625000 0.375000 0.750000 Zn\n",
"nsites": 24,
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"elements": [
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"chemical_system": "La-Zn",
"density": 7.2315574137462875,
"density_atomic": 0.06087963173069422,
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"formula_full": "La2 Zn22",
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"energy": -43.16395902,
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"spacegroup": 141
},
{
"id": "mp-1208100",
"created_at": "2022-09-04T14:39:06.478580Z",
"structure_string": "Tm6 Fe4 Ge6\n1.0\n2.055686 -5.248468 0.000000\n2.055686 5.248468 0.000000\n0.000000 0.000000 13.585744\nTm Fe Ge\n6 4 6\ndirect\n0.641471 0.358529 0.250000 Tm\n0.358529 0.641471 0.750000 Tm\n0.920351 0.079649 0.112201 Tm\n0.079649 0.920351 0.887799 Tm\n0.079649 0.920351 0.612201 Tm\n0.920351 0.079649 0.387799 Tm\n0.784994 0.215006 0.583006 Fe\n0.215006 0.784993 0.416994 Fe\n0.215006 0.784993 0.083006 Fe\n0.784994 0.215006 0.916994 Fe\n0.333362 0.666638 0.250000 Ge\n0.666638 0.333362 0.750000 Ge\n0.622312 0.377688 0.040819 Ge\n0.377688 0.622312 0.959181 Ge\n0.377688 0.622312 0.540819 Ge\n0.622312 0.377688 0.459181 Ge\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Fe-Ge-Tm",
"density": 9.47538621944645,
"density_atomic": 0.054577951161345055,
"volume": 293.1586778092915,
"volume_molar": 11.034017642394012,
"formula_full": "Tm6 Fe4 Ge6",
"formula_reduced": "Tm3Fe2Ge3",
"formula_anonymous": "A2B3C3",
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"updated_at": "2021-11-28T01:34:29.386000Z",
"spacegroup": 63
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{
"id": "mp-561598",
"created_at": "2022-09-04T14:39:06.478935Z",
"structure_string": "Ba1 Pb1 O3\n1.0\n4.670138 0.000000 0.000000\n0.000000 4.670138 0.000000\n0.000000 0.000000 4.670138\nBa Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pb\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.399226750646413,
"density_atomic": 0.04908862445120428,
"volume": 101.85659215140905,
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"formula_full": "Ba1 Pb1 O3",
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"updated_at": "2021-11-28T01:34:24.616000Z",
"spacegroup": 221
},
{
"id": "mp-1223652",
"created_at": "2022-09-04T14:39:06.479586Z",
"structure_string": "In1 Hg1 Te2\n1.0\n7.808815 -2.452298 0.000000\n7.808815 2.452298 0.000000\n7.038689 0.000000 4.177105\nIn Hg Te\n1 1 2\ndirect\n0.499670 0.499670 0.499670 In\n0.004492 0.004492 0.004492 Hg\n0.873935 0.873935 0.873935 Te\n0.371903 0.371903 0.371903 Te\n",
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"updated_at": "2021-11-28T01:34:42.071000Z",
"spacegroup": 160
},
{
"id": "mp-1227121",
"created_at": "2022-09-04T14:39:06.479637Z",
"structure_string": "Ca1 Th1 Nb2 O8\n1.0\n5.671082 3.644827 0.000000\n-5.671082 3.644827 0.000000\n0.000000 3.450119 3.909838\nCa Th Nb O\n1 1 2 8\ndirect\n0.629157 0.370843 0.000000 Ca\n0.371548 0.628452 0.500000 Th\n0.107011 0.892989 0.000000 Nb\n0.894685 0.105315 0.500000 Nb\n0.788827 0.728324 0.441556 O\n0.719939 0.789915 0.949714 O\n0.210085 0.280061 0.050286 O\n0.271676 0.211173 0.558444 O\n0.058866 0.638178 0.906519 O\n0.633078 0.046693 0.416541 O\n0.953307 0.366922 0.583459 O\n0.361822 0.941134 0.093481 O\n",
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],
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"density": 6.0194774850242325,
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"volume": 161.6335849232606,
"volume_molar": 8.111501666260743,
"formula_full": "Ca1 Th1 Nb2 O8",
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"formula_anonymous": "ABC2D8",
"energy": -111.39823676,
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"spacegroup": 5
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{
"id": "mp-776731",
"created_at": "2022-09-04T14:39:06.480521Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
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{
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{
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"structure_string": "Zn2 Si8 As4 H72 C24\n1.0\n9.997024 0.000000 0.000000\n-3.015175 10.643460 0.000000\n-3.289754 -1.561406 12.217226\nZn Si As H C\n2 8 4 72 24\ndirect\n0.982554 0.113566 0.404561 Zn\n0.017446 0.886434 0.595439 Zn\n0.139264 0.829265 0.348792 Si\n0.860736 0.170735 0.651208 Si\n0.736828 0.176837 0.162204 Si\n0.730802 0.695495 0.300483 Si\n0.855608 0.693756 0.786258 Si\n0.263172 0.823163 0.837796 Si\n0.269198 0.304505 0.699517 Si\n0.144392 0.306244 0.213742 Si\n0.955150 0.285641 0.299094 As\n0.044850 0.714359 0.700906 As\n0.935671 0.873308 0.389723 As\n0.064329 0.126692 0.610277 As\n0.332866 0.445704 0.376806 H\n0.849258 0.527037 0.355803 H\n0.571578 0.756841 0.404311 H\n0.676772 0.374189 0.106058 H\n0.151811 0.526964 0.172343 H\n0.038702 0.710710 0.158489 H\n0.095064 0.598561 0.372581 H\n0.672246 0.715416 0.616370 H\n0.447048 0.180239 0.722871 H\n0.233595 0.455079 0.088323 H\n0.587476 0.628562 0.707097 H\n0.182673 0.695256 0.499935 H\n0.428422 0.243159 0.595689 H\n0.202511 0.369003 0.866014 H\n0.220433 0.033428 0.860545 H\n0.606691 0.590140 0.110635 H\n0.292791 0.250888 0.891618 H\n0.080568 0.876641 0.153585 H\n0.717136 0.318646 0.594903 H\n0.041791 0.414609 0.057346 H\n0.532541 0.343052 0.719889 H\n0.797489 0.630997 0.133986 H\n0.198843 0.952437 0.974843 H\n0.767605 0.565367 0.455637 H\n0.552952 0.819761 0.277129 H\n0.396587 0.960523 0.395975 H\n0.801157 0.047563 0.025157 H\n0.467459 0.656948 0.280111 H\n0.150742 0.472963 0.644197 H\n0.487803 0.081111 0.181337 H\n0.719089 0.941187 0.628622 H\n0.948693 0.866810 0.945270 H\n0.423098 0.757285 0.995984 H\n0.316315 0.996169 0.498239 H\n0.904936 0.401439 0.627419 H\n0.584975 0.212662 0.284007 H\n0.232395 0.434633 0.544363 H\n0.683685 0.003831 0.501761 H\n0.779567 0.966572 0.139455 H\n0.378129 0.934742 0.702172 H\n0.624320 0.974511 0.036286 H\n0.237825 0.680738 0.984294 H\n0.323228 0.625811 0.893942 H\n0.848189 0.473036 0.827657 H\n0.659007 0.468948 0.330686 H\n0.621871 0.065258 0.297828 H\n0.576902 0.242715 0.004016 H\n0.860316 0.919045 0.824315 H\n0.512197 0.918889 0.818663 H\n0.817327 0.304744 0.500065 H\n0.222018 0.803976 0.184558 H\n0.958209 0.585391 0.942654 H\n0.766405 0.544921 0.911677 H\n0.777982 0.196024 0.815442 H\n0.282864 0.681354 0.405097 H\n0.051307 0.133190 0.054730 H\n0.139684 0.080955 0.175685 H\n0.340993 0.531052 0.669314 H\n0.667134 0.554296 0.623194 H\n0.919432 0.123359 0.846415 H\n0.280911 0.058813 0.371378 H\n0.393309 0.409860 0.889365 H\n0.375680 0.025489 0.963714 H\n0.412524 0.371438 0.292903 H\n0.762175 0.319262 0.015706 H\n0.756323 0.818451 0.897606 H\n0.603413 0.039477 0.604025 H\n0.961298 0.289290 0.841511 H\n0.415025 0.787338 0.715993 H\n0.327754 0.284584 0.383630 H\n0.707209 0.749112 0.108382 H\n0.243677 0.181549 0.102394 H\n0.856083 0.838221 0.871433 C\n0.116542 0.802680 0.196979 C\n0.320187 0.356743 0.327768 C\n0.594833 0.130089 0.238518 C\n0.297434 0.975027 0.409598 C\n0.405167 0.869911 0.761482 C\n0.142477 0.438101 0.124751 C\n0.702566 0.024973 0.590402 C\n0.143917 0.161779 0.128567 C\n0.754110 0.551596 0.367203 C\n0.177644 0.687950 0.412631 C\n0.290370 0.335649 0.850599 C\n0.264012 0.972252 0.916844 C\n0.679813 0.643257 0.672232 C\n0.434334 0.263586 0.682257 C\n0.709630 0.664351 0.149401 C\n0.316361 0.711275 0.937226 C\n0.857523 0.561899 0.875249 C\n0.565666 0.736414 0.317743 C\n0.245890 0.448404 0.632797 C\n0.822356 0.312050 0.587369 C\n0.683639 0.288725 0.062774 C\n0.735988 0.027748 0.083156 C\n0.883458 0.197320 0.803021 C\n",
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"updated_at": "2021-11-28T01:34:26.725000Z",
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},
{
"id": "mp-30235",
"created_at": "2022-09-04T14:39:06.491082Z",
"structure_string": "Lu6 Ge6 Ir4\n1.0\n2.142163 -5.139736 0.000000\n2.142163 5.139736 0.000000\n0.000000 0.000000 14.111600\nLu Ge Ir\n6 6 4\ndirect\n0.415723 0.584277 0.389709 Lu\n0.415723 0.584277 0.110291 Lu\n0.856860 0.143140 0.750000 Lu\n0.143140 0.856859 0.250000 Lu\n0.584277 0.415723 0.610291 Lu\n0.584277 0.415723 0.889709 Lu\n0.878333 0.121667 0.535148 Ge\n0.878333 0.121667 0.964852 Ge\n0.848098 0.151902 0.250000 Ge\n0.121667 0.878333 0.035148 Ge\n0.121667 0.878333 0.464852 Ge\n0.151902 0.848098 0.750000 Ge\n0.299754 0.700246 0.603214 Ir\n0.700246 0.299754 0.103214 Ir\n0.299754 0.700246 0.896786 Ir\n0.700246 0.299754 0.396786 Ir\n",
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],
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},
{
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"updated_at": "2021-11-28T01:34:31.291000Z",
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}
]
}