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{
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{
"id": "mp-1224606",
"created_at": "2022-09-04T14:47:20.914717Z",
"structure_string": "Gd1 Lu1 Al4\n1.0\n0.000000 3.914336 3.914336\n3.914336 0.000000 3.914336\n3.914336 3.914336 0.000000\nGd Lu Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Lu\n0.625039 0.625039 0.124884 Al\n0.625039 0.124884 0.625039 Al\n0.124884 0.625039 0.625039 Al\n0.625039 0.625039 0.625039 Al\n",
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{
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"structure_string": "Li4 Mn2 O4\n1.0\n-2.172298 4.205778 -0.268789\n-0.510393 0.988080 4.608865\n3.386685 4.413019 -0.134438\nLi Mn O\n4 2 4\ndirect\n0.973661 0.249999 0.552691 Li\n0.473656 0.749999 0.552699 Li\n0.526339 0.250000 0.447309 Li\n0.026344 0.750000 0.447301 Li\n0.750001 0.749999 0.999998 Mn\n0.250000 0.250003 0.000002 Mn\n0.146543 0.499993 0.706963 O\n0.646519 0.000013 0.706963 O\n0.353457 0.000006 0.293037 O\n0.853480 0.499987 0.293037 O\n",
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"formula_full": "Li4 Mn2 O4",
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"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:38:06.707000Z",
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},
{
"id": "mp-760266",
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"structure_string": "Li8 V8 F28\n1.0\n4.908190 0.000000 0.000000\n0.000000 7.882465 0.000000\n0.000000 0.738285 12.990682\nLi V F\n8 8 28\ndirect\n0.289687 0.984219 0.844541 Li\n0.267714 0.936979 0.312660 Li\n0.756494 0.713906 0.733754 Li\n0.275696 0.559963 0.908834 Li\n0.775696 0.440037 0.091166 Li\n0.256494 0.286094 0.266246 Li\n0.767714 0.063021 0.687340 Li\n0.789687 0.015781 0.155459 Li\n0.788111 0.828723 0.951645 V\n0.269490 0.827684 0.541773 V\n0.263417 0.658699 0.168505 V\n0.767145 0.572319 0.387286 V\n0.267145 0.427681 0.612714 V\n0.763417 0.341301 0.831495 V\n0.769490 0.172316 0.458227 V\n0.288111 0.171277 0.048355 V\n0.503161 0.976489 0.437740 F\n0.939082 0.914169 0.805595 F\n0.119015 0.942611 0.016818 F\n0.523649 0.872637 0.653191 F\n0.036183 0.844037 0.209196 F\n0.452565 0.763402 0.871281 F\n0.033626 0.773231 0.423988 F\n0.575044 0.747988 0.089916 F\n0.488371 0.714349 0.293180 F\n0.052500 0.660787 0.632621 F\n0.931065 0.568667 0.844806 F\n0.496065 0.612779 0.515677 F\n0.050308 0.600441 0.040322 F\n0.514105 0.487932 0.740830 F\n0.014105 0.512068 0.259170 F\n0.550308 0.399559 0.959678 F\n0.996065 0.387221 0.484323 F\n0.431065 0.431333 0.155194 F\n0.552500 0.339213 0.367379 F\n0.988371 0.285651 0.706820 F\n0.075044 0.252012 0.910084 F\n0.533626 0.226769 0.576012 F\n0.952565 0.236598 0.128719 F\n0.536183 0.155963 0.790804 F\n0.023649 0.127363 0.346809 F\n0.619015 0.057389 0.983182 F\n0.439082 0.085831 0.194405 F\n0.003161 0.023511 0.562260 F\n",
"nsites": 44,
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"elements": [
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"V",
"F"
],
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"density": 3.287482749514985,
"density_atomic": 0.08754620149122175,
"volume": 502.5917658393423,
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"formula_full": "Li8 V8 F28",
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"energy": -277.78629478,
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"updated_at": "2021-11-28T01:38:03.384000Z",
"spacegroup": 4
},
{
"id": "mp-1217452",
"created_at": "2022-09-04T14:47:21.872089Z",
"structure_string": "Ti6 Fe2 Bi10 O30\n1.0\n5.534428 0.000000 0.000000\n0.000000 5.486071 0.000000\n0.000000 2.742993 20.780885\nTi Fe Bi O\n6 2 10 30\ndirect\n0.284751 0.098969 0.303300 Ti\n0.288081 0.402234 0.695766 Ti\n0.784751 0.901031 0.696700 Ti\n0.788081 0.597766 0.304234 Ti\n0.294587 0.305453 0.903171 Ti\n0.794587 0.694547 0.096829 Ti\n0.296251 0.205860 0.096395 Fe\n0.796251 0.794140 0.903605 Fe\n0.229048 0.505029 0.438382 Bi\n0.227160 0.943938 0.561807 Bi\n0.729048 0.494971 0.561618 Bi\n0.727160 0.056062 0.438193 Bi\n0.241276 0.652992 0.205005 Bi\n0.236292 0.857149 0.793745 Bi\n0.741276 0.347008 0.794995 Bi\n0.736292 0.142851 0.206255 Bi\n0.254490 0.760181 0.003040 Bi\n0.754490 0.239819 0.996960 Bi\n0.086280 0.818066 0.296009 O\n0.088645 0.114847 0.703704 O\n0.586280 0.181934 0.703991 O\n0.588645 0.885153 0.296296 O\n0.539184 0.380852 0.274827 O\n0.537906 0.655115 0.724232 O\n0.039184 0.619148 0.725173 O\n0.037906 0.344885 0.275768 O\n0.617022 0.398915 0.108358 O\n0.617841 0.491058 0.893190 O\n0.117022 0.601085 0.891642 O\n0.117841 0.508942 0.106810 O\n0.299068 0.115731 0.387370 O\n0.296527 0.502654 0.612027 O\n0.799068 0.884269 0.612630 O\n0.796527 0.497346 0.387973 O\n0.031535 0.992833 0.074500 O\n0.036815 0.078104 0.922719 O\n0.531535 0.007167 0.925500 O\n0.536815 0.921896 0.077281 O\n0.338816 0.336402 0.998931 O\n0.838816 0.663598 0.001069 O\n0.333029 0.082411 0.191327 O\n0.332510 0.275480 0.811076 O\n0.833029 0.917589 0.808673 O\n0.832510 0.724520 0.188924 O\n0.999562 0.743510 0.498664 O\n0.999523 0.242320 0.501317 O\n0.499562 0.256490 0.501336 O\n0.499523 0.757680 0.498683 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O-Ti",
"density": 7.812930962283888,
"density_atomic": 0.07607518770732911,
"volume": 630.9547363151055,
"volume_molar": 7.91603799016302,
"formula_full": "Ti6 Fe2 Bi10 O30",
"formula_reduced": "Ti3Fe(BiO3)5",
"formula_anonymous": "AB3C5D15",
"energy": -364.93352265,
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"updated_at": "2021-11-28T01:38:06.797000Z",
"spacegroup": 4
},
{
"id": "mp-540331",
"created_at": "2022-09-04T14:47:15.477430Z",
"structure_string": "Li2 Mn2 P8 O24\n1.0\n6.053281 8.385983 0.000000\n-6.053281 8.385983 0.000000\n0.000000 0.965662 5.141365\nLi Mn P O\n2 2 8 24\ndirect\n0.574028 0.574028 0.415386 Li\n0.425972 0.425972 0.584614 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.304693 0.061694 0.516295 P\n0.061694 0.304693 0.516295 P\n0.632123 0.214468 0.181175 P\n0.938306 0.695307 0.483705 P\n0.367877 0.785532 0.818825 P\n0.695307 0.938306 0.483705 P\n0.214468 0.632123 0.181175 P\n0.785532 0.367877 0.818825 P\n0.073211 0.331427 0.221799 O\n0.550267 0.167505 0.016467 O\n0.668573 0.926789 0.778201 O\n0.232471 0.767529 0.000000 O\n0.897258 0.604428 0.336072 O\n0.853321 0.853321 0.416956 O\n0.767529 0.232471 0.000000 O\n0.337621 0.561587 0.318452 O\n0.395572 0.102742 0.663928 O\n0.662379 0.438413 0.681548 O\n0.449733 0.832495 0.983533 O\n0.331427 0.073211 0.221799 O\n0.438413 0.662379 0.681548 O\n0.561587 0.337621 0.318452 O\n0.089002 0.705959 0.384279 O\n0.294041 0.910998 0.615721 O\n0.167505 0.550267 0.016467 O\n0.146679 0.146679 0.583044 O\n0.102742 0.395572 0.663928 O\n0.926789 0.668573 0.778201 O\n0.705959 0.089002 0.384279 O\n0.832495 0.449733 0.983533 O\n0.604428 0.897258 0.336072 O\n0.910998 0.294041 0.615721 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.403531080717049,
"density_atomic": 0.06896825786532614,
"volume": 521.9792570416519,
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"formula_full": "Li2 Mn2 P8 O24",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -275.69382107,
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"spacegroup": 12
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{
"id": "mp-764625",
"created_at": "2022-09-04T14:47:15.452184Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.745375 0.000000 0.000000\n0.452633 5.739495 0.000000\n0.378175 0.290452 15.588205\nMn O F\n12 10 14\ndirect\n0.010677 0.848280 0.415829 Mn\n0.966318 0.161589 0.243176 Mn\n0.981002 0.827780 0.087518 Mn\n0.973347 0.835699 0.750144 Mn\n0.973295 0.168564 0.578086 Mn\n0.998799 0.158980 0.908458 Mn\n0.488418 0.642681 0.593540 Mn\n0.508027 0.656824 0.919991 Mn\n0.504966 0.643675 0.254069 Mn\n0.506368 0.363163 0.088066 Mn\n0.518757 0.348488 0.411441 Mn\n0.531054 0.363679 0.750761 Mn\n0.765441 0.116846 0.141092 O\n0.785012 0.119002 0.467245 O\n0.772442 0.114332 0.801692 O\n0.710452 0.608222 0.145202 O\n0.726084 0.383889 0.305198 O\n0.717193 0.390926 0.641460 O\n0.728318 0.615516 0.812623 O\n0.283098 0.614229 0.027204 O\n0.290010 0.617652 0.362682 O\n0.265798 0.603246 0.697589 O\n0.769496 0.882115 0.309267 F\n0.759344 0.889242 0.634898 F\n0.772087 0.889497 0.971619 F\n0.738918 0.621470 0.485245 F\n0.748919 0.390834 0.975672 F\n0.246001 0.387825 0.193914 F\n0.280034 0.374107 0.518576 F\n0.293596 0.379480 0.858779 F\n0.232884 0.886576 0.199249 F\n0.239186 0.876625 0.529422 F\n0.219375 0.117281 0.347550 F\n0.241265 0.121750 0.026469 F\n0.240851 0.879855 0.859619 F\n0.213167 0.100082 0.686655 F\n",
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"volume": 424.56122565422004,
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"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
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"energy": -272.89025115,
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"updated_at": "2021-11-28T01:37:58.726000Z",
"spacegroup": 1
},
{
"id": "mp-1235349",
"created_at": "2022-09-04T14:47:15.472502Z",
"structure_string": "Ba2 Li1 La1 Ir1 O6\n1.0\n5.385013 -0.177151 3.178280\n1.722272 4.936096 3.007741\n0.053437 -0.167727 6.269610\nBa Li La Ir O\n2 1 1 1 6\ndirect\n0.702992 0.786753 0.706238 Ba\n0.297008 0.213247 0.293762 Ba\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ir\n0.257679 0.753515 0.716508 O\n0.691893 0.275575 0.757570 O\n0.777860 0.690846 0.260332 O\n0.742321 0.246485 0.283492 O\n0.308107 0.724425 0.242430 O\n0.222140 0.309154 0.739668 O\n",
"nsites": 11,
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"elements": [
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"La",
"Ir",
"O"
],
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"density": 6.943185250457178,
"density_atomic": 0.06489801421129866,
"volume": 169.49671162796403,
"volume_molar": 9.279391416188437,
"formula_full": "Ba2 Li1 La1 Ir1 O6",
"formula_reduced": "Ba2LiLaIrO6",
"formula_anonymous": "ABCD2E6",
"energy": -76.52115211,
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"spacegroup": 2
},
{
"id": "mp-1214028",
"created_at": "2022-09-04T14:47:20.929946Z",
"structure_string": "Ca2 C4 O10\n1.0\n3.695884 5.007536 0.000000\n-3.695884 5.007536 0.000000\n0.000000 1.903251 5.986658\nCa C O\n2 4 10\ndirect\n0.809965 0.809965 0.011569 Ca\n0.190035 0.190035 0.988431 Ca\n0.606013 0.393987 0.000000 C\n0.393987 0.606013 0.000000 C\n0.932179 0.932179 0.460747 C\n0.067821 0.067821 0.539253 C\n0.571923 0.205146 0.993325 O\n0.428077 0.794854 0.006675 O\n0.794854 0.428077 0.006675 O\n0.205146 0.571923 0.993325 O\n0.952435 0.952435 0.252837 O\n0.047565 0.047565 0.747163 O\n0.817024 0.817024 0.613955 O\n0.182976 0.182976 0.386045 O\n0.643303 0.643303 0.418637 O\n0.356697 0.356697 0.581363 O\n",
"nsites": 16,
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"elements": [
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"volume": 221.59341813098823,
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"formula_full": "Ca2 C4 O10",
"formula_reduced": "CaC2O5",
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{
"id": "mp-1234106",
"created_at": "2022-09-04T14:47:21.872531Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.889348 -0.200610 0.404397\n-0.197076 6.023012 -0.158301\n0.560625 -0.219984 9.059059\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.544066 0.436379 0.766304 La\n0.079674 0.057469 0.301389 La\n0.149942 0.500968 0.522946 Mg\n0.708590 0.445517 0.419274 Co\n0.489371 0.010544 0.950880 Co\n0.011084 0.475532 0.975899 Sb\n0.536935 0.981482 0.521489 Sb\n0.494414 0.623974 0.167912 Pb\n0.986628 0.944404 0.748088 Pb\n0.682681 0.956105 0.310757 O\n0.130574 0.523305 0.754302 O\n0.406359 0.036194 0.736329 O\n0.017704 0.434999 0.327828 O\n0.243337 0.823762 0.478189 O\n0.660334 0.726669 0.930157 O\n0.809117 0.191741 0.567319 O\n0.296203 0.317689 0.997067 O\n0.402103 0.279972 0.474737 O\n0.784150 0.226736 0.919517 O\n0.682411 0.701172 0.568828 O\n0.265275 0.867888 0.102455 O\n",
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"density": 6.601147916340941,
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"volume": 319.4460267478686,
"volume_molar": 9.16070922999233,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
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{
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{
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{
"id": "mp-774321",
"created_at": "2022-09-04T14:47:21.586769Z",
"structure_string": "Li4 Cr4 P16 O48\n1.0\n4.673359 -5.753725 0.000000\n4.673359 5.753725 0.000000\n0.000000 0.000000 18.098873\nLi Cr P O\n4 4 16 48\ndirect\n0.202250 0.101095 0.642870 Li\n0.898905 0.797750 0.857130 Li\n0.797750 0.898905 0.142870 Li\n0.101095 0.202250 0.357130 Li\n0.565059 0.955779 0.884286 Cr\n0.044221 0.434941 0.615714 Cr\n0.955779 0.565059 0.115714 Cr\n0.434941 0.044221 0.384286 Cr\n0.044280 0.767819 0.346084 P\n0.232181 0.955720 0.153916 P\n0.290221 0.775129 0.013037 P\n0.224871 0.709779 0.486963 P\n0.378604 0.621396 0.750000 P\n0.663044 0.762777 0.309026 P\n0.237223 0.336956 0.190974 P\n0.364504 0.364504 0.500000 P\n0.635496 0.635496 0.000000 P\n0.336956 0.237223 0.809026 P\n0.762777 0.663044 0.690974 P\n0.621396 0.378604 0.250000 P\n0.709779 0.224871 0.513037 P\n0.775129 0.290221 0.986963 P\n0.767819 0.044280 0.653916 P\n0.955720 0.232181 0.846084 P\n0.039500 0.833983 0.146567 O\n0.166017 0.960500 0.353433 O\n0.049136 0.650064 0.281736 O\n0.349936 0.950864 0.218264 O\n0.334941 0.903147 0.479042 O\n0.096853 0.665059 0.020958 O\n0.084023 0.653542 0.420873 O\n0.346458 0.915977 0.079127 O\n0.126890 0.671101 0.559893 O\n0.328899 0.873110 0.940107 O\n0.418640 0.790389 0.798196 O\n0.209611 0.581360 0.701804 O\n0.508590 0.816651 0.353074 O\n0.183349 0.491410 0.146926 O\n0.428236 0.632299 0.022278 O\n0.367701 0.571764 0.477722 O\n0.802801 0.839760 0.635048 O\n0.160240 0.197199 0.864952 O\n0.541632 0.610431 0.691872 O\n0.389569 0.458368 0.808128 O\n0.248614 0.315263 0.568879 O\n0.684737 0.751386 0.931121 O\n0.157496 0.289536 0.264901 O\n0.710464 0.842504 0.235099 O\n0.289536 0.157496 0.735099 O\n0.842504 0.710464 0.764901 O\n0.315263 0.248614 0.431121 O\n0.751386 0.684737 0.068879 O\n0.610431 0.541632 0.308128 O\n0.458368 0.389569 0.191872 O\n0.197199 0.160240 0.135048 O\n0.839760 0.802801 0.364952 O\n0.632299 0.428236 0.977722 O\n0.571764 0.367701 0.522278 O\n0.491410 0.183349 0.853074 O\n0.816651 0.508590 0.646926 O\n0.790389 0.418640 0.201804 O\n0.581360 0.209611 0.298196 O\n0.671101 0.126890 0.440107 O\n0.873110 0.328899 0.059893 O\n0.653542 0.084023 0.579127 O\n0.915977 0.346458 0.920873 O\n0.665059 0.096853 0.979042 O\n0.903147 0.334941 0.520958 O\n0.650064 0.049136 0.718264 O\n0.950864 0.349936 0.781736 O\n0.960500 0.166017 0.646567 O\n0.833983 0.039500 0.853433 O\n",
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"formula_full": "Li4 Cr4 P16 O48",
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}
]
}