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{
"id": "mp-1218723",
"created_at": "2022-09-04T14:39:26.134791Z",
"structure_string": "Sr6 Ca2 Nd2 Mn10 O30\n1.0\n5.503907 0.000000 0.000000\n-2.509176 9.093001 0.000000\n-2.674329 -2.348309 11.567069\nSr Ca Nd Mn O\n6 2 2 10 30\ndirect\n0.948619 0.551315 0.349434 Sr\n0.345204 0.148772 0.550707 Sr\n0.452265 0.050709 0.853007 Sr\n0.850954 0.649676 0.049307 Sr\n0.650942 0.851538 0.448096 Sr\n0.050973 0.448523 0.651890 Sr\n0.152396 0.349633 0.950588 Ca\n0.552565 0.950762 0.153584 Ca\n0.751264 0.749151 0.746141 Nd\n0.244124 0.250211 0.246991 Nd\n0.498002 0.498772 0.498459 Mn\n0.700762 0.300056 0.097942 Mn\n0.098165 0.900297 0.297528 Mn\n0.900996 0.101637 0.702229 Mn\n0.301493 0.700260 0.902785 Mn\n0.599201 0.399680 0.801553 Mn\n0.796760 0.198294 0.398232 Mn\n0.199840 0.800152 0.600244 Mn\n0.002371 0.000184 0.001384 Mn\n0.401646 0.601654 0.198408 Mn\n0.148891 0.349879 0.442450 O\n0.352214 0.151054 0.057935 O\n0.747574 0.750280 0.244832 O\n0.551218 0.941731 0.657191 O\n0.950762 0.556274 0.849713 O\n0.247001 0.251337 0.754308 O\n0.444701 0.056190 0.338133 O\n0.847809 0.649227 0.554387 O\n0.658343 0.849508 0.948630 O\n0.050963 0.444875 0.151504 O\n0.429001 0.570895 0.355809 O\n0.610161 0.372537 0.957975 O\n0.013857 0.981546 0.159098 O\n0.822196 0.165967 0.554986 O\n0.212003 0.769163 0.758467 O\n0.569107 0.429464 0.642918 O\n0.782484 0.222422 0.238929 O\n0.173167 0.831667 0.443285 O\n0.967387 0.016287 0.841558 O\n0.362854 0.614717 0.038246 O\n0.366605 0.645024 0.576400 O\n0.549802 0.435670 0.174920 O\n0.960646 0.044981 0.370266 O\n0.766307 0.245248 0.777966 O\n0.179272 0.849126 0.982204 O\n0.628714 0.352554 0.420693 O\n0.863255 0.167858 0.026290 O\n0.251903 0.763565 0.225012 O\n0.034926 0.951508 0.631486 O\n0.458337 0.568169 0.825897 O\n",
"nsites": 50,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O-Sr",
"density": 5.518103711176358,
"density_atomic": 0.08637108042396208,
"volume": 578.8974707109072,
"volume_molar": 6.972404108458121,
"formula_full": "Sr6 Ca2 Nd2 Mn10 O30",
"formula_reduced": "Sr3CaNdMn5O15",
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"energy": -392.69781246,
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"updated_at": "2021-11-28T01:34:30.940000Z",
"spacegroup": 1
},
{
"id": "mp-1218772",
"created_at": "2022-09-04T14:42:53.547717Z",
"structure_string": "Sr6 Ca2 Nd2 Mn10 O30\n1.0\n5.509283 0.000000 0.000000\n-2.448507 9.102013 0.000000\n-2.664157 -2.348201 11.572221\nSr Ca Nd Mn O\n6 2 2 10 30\ndirect\n0.553431 0.950939 0.149159 Sr\n0.350371 0.149847 0.547294 Sr\n0.843757 0.648079 0.048940 Sr\n0.249996 0.250386 0.249051 Sr\n0.649595 0.850729 0.449485 Sr\n0.048615 0.449182 0.653427 Sr\n0.751741 0.749913 0.751088 Ca\n0.147315 0.347520 0.949499 Ca\n0.948523 0.550759 0.352744 Nd\n0.457762 0.052181 0.849247 Nd\n0.500019 0.500473 0.501829 Mn\n0.699639 0.300450 0.098580 Mn\n0.101601 0.900803 0.299847 Mn\n0.901868 0.100495 0.701458 Mn\n0.296397 0.697236 0.898347 Mn\n0.600590 0.402334 0.801123 Mn\n0.798914 0.199133 0.400307 Mn\n0.201509 0.799118 0.602294 Mn\n0.001753 0.000146 0.998617 Mn\n0.398188 0.599435 0.197924 Mn\n0.061824 0.938588 0.683810 O\n0.248041 0.735208 0.275897 O\n0.664105 0.347089 0.473394 O\n0.436125 0.529499 0.875859 O\n0.861950 0.143593 0.073243 O\n0.734442 0.254706 0.726539 O\n0.941493 0.057090 0.326994 O\n0.331606 0.656036 0.519553 O\n0.146292 0.864529 0.917376 O\n0.515673 0.448377 0.118400 O\n0.527436 0.480452 0.660305 O\n0.730505 0.281245 0.259188 O\n0.125873 0.870692 0.458862 O\n0.920390 0.083701 0.861081 O\n0.327287 0.677641 0.058472 O\n0.877905 0.128256 0.544950 O\n0.072301 0.925545 0.139776 O\n0.490498 0.528956 0.342710 O\n0.293034 0.724639 0.741731 O\n0.692686 0.323129 0.941172 O\n0.152937 0.359114 0.446419 O\n0.357844 0.147070 0.038852 O\n0.748188 0.739671 0.250555 O\n0.551287 0.948233 0.658660 O\n0.937570 0.556781 0.849182 O\n0.253420 0.240509 0.757658 O\n0.449866 0.049414 0.348954 O\n0.854909 0.651190 0.550514 O\n0.655030 0.854428 0.941592 O\n0.037900 0.455460 0.158043 O\n",
"nsites": 50,
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"elements": [
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"chemical_system": "Ca-Mn-Nd-O-Sr",
"density": 5.504809046947864,
"density_atomic": 0.08616298819275534,
"volume": 580.2955659818219,
"volume_molar": 6.989243161492799,
"formula_full": "Sr6 Ca2 Nd2 Mn10 O30",
"formula_reduced": "Sr3CaNdMn5O15",
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"energy": -392.73139867,
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"updated_at": "2021-11-28T01:35:57.831000Z",
"spacegroup": 1
},
{
"id": "mp-1099855",
"created_at": "2022-09-04T14:43:16.455464Z",
"structure_string": "Sr6 Ca2 Ti2 Mn6 O24\n1.0\n7.742956 0.000000 0.000000\n0.000000 7.744603 0.000000\n0.000000 0.000000 7.792990\nSr Ca Ti Mn O\n6 2 2 6 24\ndirect\n0.246572 0.247190 0.750000 Sr\n0.246843 0.752927 0.750000 Sr\n0.753184 0.753236 0.750000 Sr\n0.246843 0.247073 0.250000 Sr\n0.246572 0.752810 0.250000 Sr\n0.753184 0.246764 0.250000 Sr\n0.754328 0.246033 0.750000 Ca\n0.754328 0.753967 0.250000 Ca\n0.502234 0.500000 0.000000 Ti\n0.502234 0.500000 0.500000 Ti\n0.998987 0.000000 0.000000 Mn\n0.999380 0.500000 0.000000 Mn\n0.501250 0.000000 0.000000 Mn\n0.998987 0.000000 0.500000 Mn\n0.999380 0.500000 0.500000 Mn\n0.501250 0.000000 0.500000 Mn\n0.996555 0.002478 0.750000 O\n0.996543 0.497367 0.750000 O\n0.503412 0.002985 0.750000 O\n0.502325 0.498918 0.750000 O\n0.996555 0.997522 0.250000 O\n0.996543 0.502633 0.250000 O\n0.503412 0.997015 0.250000 O\n0.502325 0.501082 0.250000 O\n0.249970 0.000000 0.000000 O\n0.246642 0.500000 0.000000 O\n0.749959 0.000000 0.000000 O\n0.753371 0.500000 0.000000 O\n0.249970 0.000000 0.500000 O\n0.246642 0.500000 0.500000 O\n0.749959 0.000000 0.500000 O\n0.753371 0.500000 0.500000 O\n0.996673 0.249906 0.997151 O\n0.996673 0.750094 0.002849 O\n0.502550 0.246604 0.998500 O\n0.502550 0.753396 0.001500 O\n0.996673 0.249906 0.502849 O\n0.996673 0.750094 0.497151 O\n0.502550 0.246604 0.501500 O\n0.502550 0.753396 0.498500 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 5.028797781854187,
"density_atomic": 0.0855953004986193,
"volume": 467.31537557538246,
"volume_molar": 7.035597427568048,
"formula_full": "Sr6 Ca2 Ti2 Mn6 O24",
"formula_reduced": "Sr3CaTiMn3O12",
"formula_anonymous": "ABC3D3E12",
"energy": -312.57971963,
"energy_per_atom": -7.81449299075,
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"updated_at": "2021-11-28T01:36:03.384000Z",
"spacegroup": 28
},
{
"id": "mp-1076138",
"created_at": "2022-09-04T14:46:08.964610Z",
"structure_string": "Sr6 Ca2 Ti4 Mn4 O24\n1.0\n5.509530 -5.510082 0.000000\n5.509530 5.510082 0.000000\n0.000000 0.000000 7.783542\nSr Ca Ti Mn O\n6 2 4 4 24\ndirect\n0.247103 0.752897 0.752889 Sr\n0.752932 0.752932 0.752661 Sr\n0.753037 0.753037 0.247220 Sr\n0.247068 0.247068 0.752661 Sr\n0.752897 0.247103 0.752889 Sr\n0.246963 0.246963 0.247220 Sr\n0.246592 0.753408 0.246506 Ca\n0.753408 0.246592 0.246506 Ca\n0.500000 0.000000 0.498286 Ti\n0.500000 0.500000 0.001305 Ti\n0.000000 0.500000 0.498286 Ti\n0.500000 0.500000 0.498659 Ti\n0.000000 0.000000 0.001305 Mn\n0.500000 0.000000 0.001072 Mn\n0.000000 0.000000 0.498639 Mn\n0.000000 0.500000 0.001072 Mn\n0.002609 0.749354 0.002984 O\n0.498467 0.752716 0.002402 O\n0.001551 0.752721 0.497489 O\n0.498864 0.750561 0.497840 O\n0.997391 0.250646 0.002984 O\n0.501533 0.247284 0.002402 O\n0.998449 0.247279 0.497489 O\n0.501136 0.249439 0.497840 O\n0.000000 0.000000 0.749166 O\n0.500000 0.000000 0.752650 O\n0.000000 0.000000 0.250871 O\n0.500000 0.000000 0.247264 O\n0.000000 0.500000 0.752650 O\n0.500000 0.500000 0.750616 O\n0.000000 0.500000 0.247264 O\n0.500000 0.500000 0.249487 O\n0.250646 0.997391 0.002984 O\n0.749354 0.002609 0.002984 O\n0.247279 0.998449 0.497489 O\n0.752721 0.001551 0.497489 O\n0.247284 0.501533 0.002402 O\n0.752716 0.498467 0.002402 O\n0.249439 0.501136 0.497840 O\n0.750561 0.498864 0.497840 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.923032466253929,
"density_atomic": 0.08464086796725469,
"volume": 472.5849457909026,
"volume_molar": 7.114932661524462,
"formula_full": "Sr6 Ca2 Ti4 Mn4 O24",
"formula_reduced": "Sr3CaTi2Mn2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -321.22170194,
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"updated_at": "2021-11-28T01:37:17.061000Z",
"spacegroup": 35
},
{
"id": "mp-1099703",
"created_at": "2022-09-04T14:42:01.153952Z",
"structure_string": "Sr6 Ca2 Ti6 Mn2 O24\n1.0\n7.793510 0.000000 0.000000\n0.000000 7.799374 0.000000\n0.000000 0.000000 7.889578\nSr Ca Ti Mn O\n6 2 6 2 24\ndirect\n0.246761 0.246494 0.250000 Sr\n0.246755 0.246651 0.750000 Sr\n0.246495 0.753437 0.750000 Sr\n0.753245 0.246651 0.250000 Sr\n0.753239 0.246494 0.750000 Sr\n0.753505 0.753437 0.250000 Sr\n0.246543 0.753586 0.250000 Ca\n0.753457 0.753586 0.750000 Ca\n0.000000 0.502109 0.000000 Ti\n0.000000 0.502109 0.500000 Ti\n0.500000 0.998580 0.000000 Ti\n0.500000 0.998580 0.500000 Ti\n0.500000 0.501413 0.000000 Ti\n0.500000 0.501413 0.500000 Ti\n0.000000 0.999094 0.000000 Mn\n0.000000 0.999094 0.500000 Mn\n0.247756 0.997199 0.002016 O\n0.247756 0.997199 0.497984 O\n0.249497 0.502505 0.001605 O\n0.249497 0.502505 0.498395 O\n0.752244 0.997199 0.997984 O\n0.752244 0.997199 0.502016 O\n0.750503 0.502505 0.998395 O\n0.750503 0.502505 0.501605 O\n0.000000 0.247841 0.000000 O\n0.000000 0.247841 0.500000 O\n0.000000 0.752343 0.000000 O\n0.000000 0.752343 0.500000 O\n0.500000 0.249376 0.000000 O\n0.500000 0.249376 0.500000 O\n0.500000 0.750499 0.000000 O\n0.500000 0.750499 0.500000 O\n0.002851 0.996595 0.250000 O\n0.997149 0.996595 0.750000 O\n0.001719 0.502568 0.250000 O\n0.998281 0.502568 0.750000 O\n0.498352 0.997341 0.250000 O\n0.501648 0.997341 0.750000 O\n0.498276 0.502667 0.250000 O\n0.501724 0.502667 0.750000 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.802419087233181,
"density_atomic": 0.08340908822595844,
"volume": 479.56404812432976,
"volume_molar": 7.22000550310032,
"formula_full": "Sr6 Ca2 Ti6 Mn2 O24",
"formula_reduced": "Sr3CaTi3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -329.41676977,
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"updated_at": "2021-11-28T01:35:36.731000Z",
"spacegroup": 28
},
{
"id": "mp-1319495",
"created_at": "2022-09-04T14:48:23.218463Z",
"structure_string": "Sr6 Ca2 V8 O24\n1.0\n-3.895963 3.912657 3.895012\n-3.896017 -3.912001 -3.895735\n-3.894614 -7.807151 7.773214\nSr Ca V O\n6 2 8 24\ndirect\n0.249988 0.749955 0.500014 Sr\n0.750004 0.250012 0.500017 Sr\n0.124081 0.123766 0.249449 Sr\n0.626355 0.626026 0.249548 Sr\n0.873660 0.873989 0.750473 Sr\n0.375901 0.376226 0.750514 Sr\n0.501144 0.001153 0.000020 Ca\n0.998803 0.498805 0.000049 Ca\n0.500403 0.500168 0.999571 V\n0.999644 0.999877 0.000360 V\n0.371239 0.875061 0.754025 V\n0.875623 0.371590 0.753156 V\n0.624460 0.128473 0.246725 V\n0.128796 0.624949 0.245944 V\n0.249950 0.249959 0.499965 V\n0.750005 0.750049 0.499972 V\n0.996481 0.996470 0.499986 O\n0.503487 0.503480 0.500043 O\n0.250005 0.250038 0.999981 O\n0.750015 0.749985 0.000019 O\n0.120262 0.623724 0.756937 O\n0.619731 0.123039 0.756988 O\n0.379693 0.876290 0.243114 O\n0.880285 0.376890 0.243059 O\n0.313914 0.057472 0.628712 O\n0.809354 0.568757 0.622035 O\n0.690635 0.931290 0.377954 O\n0.186069 0.442531 0.371250 O\n0.447646 0.182890 0.369272 O\n0.933985 0.688368 0.377520 O\n0.566035 0.811641 0.622454 O\n0.052375 0.317075 0.630695 O\n0.437847 0.689871 0.872890 O\n0.932432 0.187455 0.880764 O\n0.567610 0.312581 0.119304 O\n0.062153 0.810067 0.127119 O\n0.186278 0.934076 0.880110 O\n0.688471 0.439038 0.872947 O\n0.811439 0.060850 0.127137 O\n0.313743 0.566067 0.119909 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.895893581735078,
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"formula_full": "Sr6 Ca2 V8 O24",
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},
{
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"structure_string": "Sr6 Ca2 V8 O24\n1.0\n3.981836 0.006293 -0.003888\n-0.018857 -3.864927 11.590085\n-0.005069 -7.745672 -7.731924\nSr Ca V O\n6 2 8 24\ndirect\n0.499790 0.500285 0.500120 Sr\n0.500427 0.499779 0.999833 Sr\n0.499847 0.248962 0.624622 Sr\n0.499008 0.248948 0.124760 Sr\n0.500314 0.750920 0.875303 Sr\n0.500886 0.751319 0.375458 Sr\n0.500419 0.000547 0.251401 Ca\n0.500487 0.999857 0.749869 Ca\n0.000582 0.000258 0.500175 V\n0.999125 0.999858 0.000211 V\n0.000592 0.752885 0.626582 V\n0.000958 0.752740 0.126424 V\n0.998317 0.247719 0.373494 V\n0.999467 0.246909 0.873658 V\n0.000148 0.499971 0.750058 V\n0.000389 0.500202 0.249971 V\n0.500169 0.499992 0.750193 O\n0.499999 0.499994 0.249721 O\n0.499970 0.000128 0.499072 O\n0.499642 0.999851 0.000343 O\n0.501204 0.756730 0.628819 O\n0.501171 0.755959 0.128185 O\n0.498671 0.244471 0.371919 O\n0.498977 0.242500 0.870833 O\n0.001078 0.629693 0.684338 O\n0.002502 0.629535 0.184416 O\n0.998461 0.370907 0.315824 O\n0.999291 0.369770 0.815438 O\n0.999906 0.378640 0.569017 O\n0.002036 0.377549 0.068640 O\n0.997475 0.622228 0.431177 O\n0.000347 0.621264 0.931171 O\n0.001333 0.872196 0.563906 O\n0.999260 0.871709 0.063524 O\n0.999907 0.128472 0.436323 O\n0.998630 0.127222 0.935559 O\n0.005200 0.881325 0.817190 O\n0.003719 0.881866 0.317000 O\n0.994797 0.118667 0.182996 O\n0.995501 0.118172 0.682455 O\n",
"nsites": 40,
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"elements": [
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