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{
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{
"id": "mp-1080204",
"created_at": "2022-09-04T14:46:38.721047Z",
"structure_string": "Mn12 N16\n1.0\n9.850387 0.000000 0.000000\n0.000000 5.727734 0.000000\n0.000000 0.000000 4.681156\nMn N\n12 16\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.757525 0.250000 0.505417 Mn\n0.257525 0.250000 0.994583 Mn\n0.242475 0.750000 0.494583 Mn\n0.742475 0.750000 0.005417 Mn\n0.587350 0.250000 0.095946 Mn\n0.087350 0.250000 0.404054 Mn\n0.412650 0.750000 0.904054 Mn\n0.912650 0.750000 0.595946 Mn\n0.586377 0.250000 0.717363 N\n0.086377 0.250000 0.782637 N\n0.413623 0.750000 0.282637 N\n0.913623 0.750000 0.217363 N\n0.921553 0.250000 0.250060 N\n0.421553 0.250000 0.249940 N\n0.078447 0.750000 0.749940 N\n0.578447 0.750000 0.750060 N\n0.667801 0.004022 0.260311 N\n0.167801 0.495978 0.239689 N\n0.332199 0.504022 0.739689 N\n0.832199 0.995978 0.760311 N\n0.332199 0.995978 0.739689 N\n0.832199 0.504022 0.760311 N\n0.667801 0.495978 0.260311 N\n0.167801 0.004022 0.239689 N\n",
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{
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"created_at": "2022-09-04T14:46:38.728450Z",
"structure_string": "Ca4 Mg2\n1.0\n1.852767 6.977367 0.000000\n-1.852767 6.977367 0.000000\n0.000000 2.010144 8.274782\nCa Mg\n4 2\ndirect\n0.007498 0.007498 0.009184 Ca\n0.335322 0.335322 0.344716 Ca\n0.653322 0.653322 0.653934 Ca\n0.280248 0.280248 0.939028 Ca\n0.613497 0.613497 0.275621 Mg\n0.943446 0.943446 0.610851 Mg\n",
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"updated_at": "2021-11-28T01:37:40.136000Z",
"spacegroup": 8
},
{
"id": "mp-1227728",
"created_at": "2022-09-04T14:46:39.070882Z",
"structure_string": "Ba1 Sr3 Yb2 Re2 O12\n1.0\n9.773533 -2.944296 0.000000\n9.773533 2.944296 0.000000\n8.886558 0.000000 5.021944\nBa Sr Yb Re O\n1 3 2 2 12\ndirect\n0.375024 0.375024 0.375024 Ba\n0.874999 0.874999 0.874999 Sr\n0.125183 0.125183 0.125183 Sr\n0.624815 0.624815 0.624815 Sr\n0.750118 0.750118 0.750118 Yb\n0.249887 0.249887 0.249887 Yb\n0.999783 0.999783 0.999783 Re\n0.500227 0.500227 0.500227 Re\n0.348001 0.883929 0.883929 O\n0.848643 0.383859 0.383859 O\n0.617059 0.150822 0.617059 O\n0.115145 0.652515 0.115145 O\n0.883929 0.883929 0.348001 O\n0.383859 0.383859 0.848643 O\n0.150822 0.617059 0.617059 O\n0.652515 0.115145 0.115145 O\n0.883929 0.348001 0.883929 O\n0.383859 0.848643 0.383859 O\n0.617059 0.617059 0.150822 O\n0.115145 0.115145 0.652515 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sr",
"Yb",
"Re",
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],
"chemical_system": "Ba-O-Re-Sr-Yb",
"density": 7.530239716791896,
"density_atomic": 0.06919824527923682,
"volume": 289.02466990736065,
"volume_molar": 8.70273622647331,
"formula_full": "Ba1 Sr3 Yb2 Re2 O12",
"formula_reduced": "BaSr3Yb2(ReO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -153.50129557,
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"spacegroup": 160
},
{
"id": "mp-1039164",
"created_at": "2022-09-04T14:46:39.165987Z",
"structure_string": "Mg2 Cd2\n1.0\n3.184373 0.000000 0.000000\n0.000000 5.242427 0.000000\n0.000000 0.000000 5.303635\nMg Cd\n2 2\ndirect\n0.000000 0.000000 0.086029 Mg\n0.500000 0.500000 0.913971 Mg\n0.500000 0.000000 0.594491 Cd\n0.000000 0.500000 0.405509 Cd\n",
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"elements": [
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"density": 5.1282416784940255,
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"volume": 88.53804998361684,
"volume_molar": 13.32971499043141,
"formula_full": "Mg2 Cd2",
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},
{
"id": "mp-554994",
"created_at": "2022-09-04T14:46:39.788443Z",
"structure_string": "Ta2 Tl3 Cu3 S8\n1.0\n2.792253 9.915828 0.000000\n-2.792253 9.915828 0.000000\n0.000000 0.833056 7.395494\nTa Tl Cu S\n2 3 3 8\ndirect\n0.859013 0.400695 0.310273 Ta\n0.599305 0.140987 0.689727 Ta\n0.322101 0.311599 0.212213 Tl\n0.688401 0.677899 0.787787 Tl\n0.987807 0.012193 0.000000 Tl\n0.731593 0.268407 0.500000 Cu\n0.354761 0.896176 0.319666 Cu\n0.103824 0.645239 0.680334 Cu\n0.262404 0.306186 0.628388 S\n0.055368 0.131997 0.559858 S\n0.693814 0.737596 0.371612 S\n0.147644 0.179454 0.073973 S\n0.868003 0.944632 0.440142 S\n0.456704 0.465114 0.752889 S\n0.534886 0.543296 0.247111 S\n0.820546 0.852356 0.926027 S\n",
"nsites": 16,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-S-Ta-Tl",
"density": 5.766734454878364,
"density_atomic": 0.03906960737234572,
"volume": 409.5254873568331,
"volume_molar": 15.413875810440308,
"formula_full": "Ta2 Tl3 Cu3 S8",
"formula_reduced": "Ta2Tl3Cu3S8",
"formula_anonymous": "A2B3C3D8",
"energy": -90.79592752,
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"updated_at": "2021-11-28T01:37:41.855000Z",
"spacegroup": 5
},
{
"id": "mp-1045970",
"created_at": "2022-09-04T14:46:38.607186Z",
"structure_string": "Mg2 V9 O13\n1.0\n1.471470 5.096693 0.000000\n-1.471470 5.096693 0.000000\n0.000000 2.772352 17.074974\nMg V O\n2 9 13\ndirect\n0.787469 0.787469 0.230389 Mg\n0.212531 0.212531 0.769611 Mg\n0.500000 0.500000 0.500000 V\n0.353849 0.353849 0.043402 V\n0.646151 0.646151 0.956598 V\n0.251399 0.251399 0.415812 V\n0.748601 0.748601 0.584188 V\n0.068157 0.068157 0.127548 V\n0.931843 0.931843 0.872452 V\n0.011425 0.011425 0.330018 V\n0.988575 0.988575 0.669982 V\n0.000000 0.000000 0.000000 O\n0.147642 0.147642 0.229090 O\n0.852358 0.852358 0.770910 O\n0.703487 0.703487 0.072965 O\n0.296513 0.296513 0.927035 O\n0.424468 0.424468 0.149950 O\n0.575532 0.575532 0.850050 O\n0.377642 0.377642 0.308733 O\n0.622358 0.622358 0.691267 O\n0.617038 0.617038 0.385709 O\n0.382962 0.382962 0.614291 O\n0.871981 0.871981 0.461517 O\n0.128019 0.128019 0.538483 O\n",
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"elements": [
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],
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"density": 4.6362963046911245,
"density_atomic": 0.09370900102990443,
"volume": 256.1120035026424,
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"formula_full": "Mg2 V9 O13",
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"energy": -205.26915543,
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"spacegroup": 12
},
{
"id": "mp-22009",
"created_at": "2022-09-04T14:46:38.623104Z",
"structure_string": "Pb2 Se2\n1.0\n0.000000 3.125442 12.000799\n3.118151 0.000000 12.000799\n3.118151 3.125442 0.000000\nPb Se\n2 2\ndirect\n0.190730 0.194733 0.805267 Pb\n0.805267 0.809270 0.190730 Pb\n0.674423 0.704419 0.295581 Se\n0.295581 0.325577 0.674423 Se\n",
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"density": 4.062929403870794,
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"volume": 233.9099758147642,
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"formula_full": "Pb2 Se2",
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"energy": -17.30947186,
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"spacegroup": 42
},
{
"id": "mp-759078",
"created_at": "2022-09-04T14:46:38.702644Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n4.910750 8.452856 0.000000\n-4.910750 8.452856 0.000000\n0.000000 0.041623 14.017404\nLi V P O\n8 6 16 58\ndirect\n0.912105 0.771247 0.060346 Li\n0.771247 0.912105 0.560346 Li\n0.906203 0.318243 0.555819 Li\n0.318243 0.906203 0.055819 Li\n0.679857 0.095192 0.941841 Li\n0.095192 0.679857 0.441841 Li\n0.225806 0.087343 0.441168 Li\n0.087343 0.225806 0.941168 Li\n0.997525 0.434563 0.750390 V\n0.566917 0.002743 0.749732 V\n0.567630 0.432631 0.250358 V\n0.432631 0.567630 0.750358 V\n0.434563 0.997525 0.250390 V\n0.002743 0.566917 0.249732 V\n0.911504 0.770488 0.843528 P\n0.770488 0.911504 0.343528 P\n0.911165 0.319716 0.338866 P\n0.667943 0.666262 0.628387 P\n0.666262 0.667943 0.128387 P\n0.767411 0.316043 0.843226 P\n0.683454 0.233123 0.656478 P\n0.319716 0.911165 0.838866 P\n0.682034 0.089432 0.160584 P\n0.316043 0.767411 0.343226 P\n0.233123 0.683454 0.156478 P\n0.332708 0.333666 0.871145 P\n0.333666 0.332708 0.371145 P\n0.089432 0.682034 0.660584 P\n0.230621 0.090051 0.657188 P\n0.090051 0.230621 0.157188 P\n0.001052 0.755513 0.570399 O\n0.917893 0.746062 0.340362 O\n0.791856 0.999358 0.251012 O\n0.755513 0.001052 0.070399 O\n0.901345 0.618964 0.820501 O\n0.746062 0.917893 0.840362 O\n0.812555 0.674336 0.166090 O\n0.902508 0.480393 0.322339 O\n0.011965 0.231802 0.066395 O\n0.915066 0.338736 0.840375 O\n0.674336 0.812555 0.666090 O\n0.818870 0.511517 0.671633 O\n0.618964 0.901345 0.320501 O\n0.676771 0.654062 0.522528 O\n0.654062 0.676771 0.022528 O\n0.480393 0.902508 0.822339 O\n0.663664 0.522459 0.175427 O\n0.511517 0.818870 0.171633 O\n0.744139 0.340860 0.333947 O\n0.790020 0.210589 0.749876 O\n0.760632 0.233494 0.930179 O\n0.764848 0.243140 0.569740 O\n0.616764 0.476972 0.824680 O\n0.522459 0.663664 0.675427 O\n0.338736 0.915066 0.340375 O\n0.658555 0.256596 0.164463 O\n0.476972 0.616764 0.324680 O\n0.754344 0.995693 0.434270 O\n0.231802 0.011965 0.566395 O\n0.522569 0.382850 0.676667 O\n0.340860 0.744139 0.833947 O\n0.208979 0.001104 0.748986 O\n0.662503 0.085340 0.659259 O\n0.481555 0.332103 0.324828 O\n0.382850 0.522569 0.176667 O\n0.243140 0.764848 0.069740 O\n0.233494 0.760632 0.430179 O\n0.210589 0.790020 0.249876 O\n0.256596 0.658555 0.664463 O\n0.485798 0.186267 0.832332 O\n0.520832 0.096761 0.178432 O\n0.332103 0.481555 0.824828 O\n0.334162 0.327229 0.477364 O\n0.327229 0.334162 0.977364 O\n0.377665 0.103086 0.676898 O\n0.186267 0.485798 0.332332 O\n0.331319 0.181289 0.329304 O\n0.085340 0.662503 0.159259 O\n0.999358 0.791856 0.751012 O\n0.995693 0.754344 0.934270 O\n0.096761 0.520832 0.678432 O\n0.181289 0.331319 0.829304 O\n0.258018 0.079338 0.163726 O\n0.103086 0.377665 0.176898 O\n0.242636 0.998161 0.928949 O\n0.079338 0.258018 0.663726 O\n0.998161 0.242636 0.428949 O\n0.001104 0.208979 0.248986 O\n",
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"density_atomic": 0.07561949803350648,
"volume": 1163.7210281534506,
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"formula_full": "Li8 V6 P16 O58",
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"energy": -669.8316774000001,
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{
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"created_at": "2022-09-04T14:46:38.704222Z",
"structure_string": "Si3 Ru1\n1.0\n0.000000 3.014680 3.014680\n3.014680 0.000000 3.014680\n3.014680 3.014680 0.000000\nSi Ru\n3 1\ndirect\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Ru\n",
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{
"id": "mp-758365",
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"structure_string": "Li4 Fe3 Co2 Cu3 O16\n1.0\n5.829210 -0.007437 0.019817\n-2.920832 5.056495 0.000444\n0.034432 0.020258 9.279934\nLi Fe Co Cu O\n4 3 2 3 16\ndirect\n0.322178 0.660562 0.897514 Li\n0.005957 0.002947 0.995008 Li\n0.012901 0.006861 0.489633 Li\n0.663745 0.332037 0.395228 Li\n0.660527 0.830070 0.212526 Fe\n0.827889 0.659204 0.713301 Fe\n0.827972 0.168981 0.713345 Fe\n0.335413 0.667923 0.484845 Co\n0.660389 0.330016 0.986573 Co\n0.170310 0.825345 0.211049 Cu\n0.170303 0.344876 0.211024 Cu\n0.343973 0.171636 0.710387 Cu\n0.167188 0.823644 0.593098 O\n0.045373 0.522960 0.353818 O\n0.327054 0.663210 0.107501 O\n0.014647 0.007699 0.296342 O\n0.015105 0.007801 0.802309 O\n0.166944 0.344659 0.593109 O\n0.480532 0.955822 0.351976 O\n0.480292 0.524671 0.352351 O\n0.346363 0.172895 0.092190 O\n0.660481 0.830361 0.598347 O\n0.520032 0.478384 0.852200 O\n0.520870 0.040816 0.852634 O\n0.658136 0.328948 0.604112 O\n0.821796 0.655398 0.094585 O\n0.951730 0.476090 0.848437 O\n0.821904 0.166485 0.094397 O\n",
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"formula_full": "Li4 Fe3 Co2 Cu3 O16",
"formula_reduced": "Li4Fe3Co2Cu3O16",
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},
{
"id": "mp-1223884",
"created_at": "2022-09-04T14:46:38.724008Z",
"structure_string": "In4 As1 P3\n1.0\n-3.008943 -3.008943 0.000000\n-3.008489 3.008489 -6.007977\n3.008489 -3.008489 -6.007977\nIn As P\n4 1 3\ndirect\n0.000000 0.999891 0.999891 In\n0.500000 0.993235 0.502442 In\n0.500000 0.502442 0.993235 In\n0.000000 0.504625 0.504625 In\n0.500000 0.374810 0.374810 As\n0.000000 0.374822 0.875134 P\n0.000000 0.875134 0.374822 P\n0.500000 0.875040 0.875040 P\n",
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"elements": [
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"As",
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],
"chemical_system": "As-In-P",
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"volume": 217.54576909417972,
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"formula_full": "In4 As1 P3",
"formula_reduced": "In4AsP3",
"formula_anonymous": "AB3C4",
"energy": -33.5843584,
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"updated_at": "2021-11-28T01:37:40.607000Z",
"spacegroup": 38
},
{
"id": "mp-766542",
"created_at": "2022-09-04T14:46:35.048295Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.101228 0.000000 0.000000\n0.000000 6.381028 0.000000\n0.000000 0.000000 10.844510\nLi Fe Si O\n4 4 4 16\ndirect\n0.173451 0.710216 0.171410 Li\n0.326549 0.710216 0.671410 Li\n0.673451 0.210216 0.328590 Li\n0.826549 0.210216 0.828590 Li\n0.175790 0.961471 0.415374 Fe\n0.324210 0.961471 0.915374 Fe\n0.675790 0.461471 0.084626 Fe\n0.824210 0.461471 0.584626 Fe\n0.171607 0.207769 0.164881 Si\n0.328393 0.207769 0.664881 Si\n0.671607 0.707769 0.335119 Si\n0.828393 0.707769 0.835119 Si\n0.148767 0.737307 0.836146 O\n0.219647 0.179568 0.807328 O\n0.190545 0.422430 0.609105 O\n0.243657 0.995650 0.084027 O\n0.256343 0.995650 0.584027 O\n0.309455 0.422430 0.109105 O\n0.280353 0.179568 0.307328 O\n0.351233 0.737307 0.336146 O\n0.648767 0.237307 0.663854 O\n0.719647 0.679568 0.692672 O\n0.690545 0.922430 0.890895 O\n0.743657 0.495650 0.415973 O\n0.756343 0.495650 0.915973 O\n0.809455 0.922430 0.390895 O\n0.780353 0.679568 0.192672 O\n0.851233 0.237307 0.163854 O\n",
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],
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"density": 2.914060369351726,
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"volume": 353.00049849879025,
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"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:37:42.970000Z",
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}
]
}