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{
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"results": [
{
"id": "mp-1233185",
"created_at": "2022-09-04T14:42:59.233166Z",
"structure_string": "Sr2 Mg1 Ti6 N2 O11\n1.0\n-0.000403 3.917841 -0.000005\n-7.568580 1.959685 -0.235694\n-1.214801 0.000264 9.337206\nSr Mg Ti N O\n2 1 6 2 11\ndirect\n0.527222 0.942642 0.733066 Sr\n0.441982 0.112628 0.229565 Sr\n0.711034 0.573937 0.963248 Mg\n0.120151 0.755793 0.117445 Ti\n0.165010 0.666515 0.425686 Ti\n0.240112 0.516181 0.743984 Ti\n0.764438 0.467767 0.254678 Ti\n0.825126 0.346490 0.572122 Ti\n0.888949 0.218986 0.916988 Ti\n0.230532 0.535504 0.250094 N\n0.831636 0.333482 0.086264 N\n0.059497 0.877077 0.300506 O\n0.129336 0.737727 0.632826 O\n0.177784 0.640499 0.928472 O\n0.625201 0.745842 0.113118 O\n0.689745 0.616975 0.444487 O\n0.756833 0.482724 0.767336 O\n0.298650 0.399429 0.555915 O\n0.371753 0.253313 0.864522 O\n0.868480 0.260171 0.381005 O\n0.930568 0.135840 0.682075 O\n0.003287 0.990489 0.991295 O\n",
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"formula_full": "Sr2 Mg1 Ti6 N2 O11",
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},
{
"id": "mp-558509",
"created_at": "2022-09-04T14:47:27.723221Z",
"structure_string": "Ba4 V4 Si8 O28\n1.0\n6.342023 -0.009583 4.393121\n-1.745181 6.097185 4.393122\n-4.611309 -6.106759 6.643681\nBa V Si O\n4 4 8 28\ndirect\n0.500001 0.999999 0.750000 Ba\n0.999999 0.500001 0.250000 Ba\n0.999999 0.500001 0.750000 Ba\n0.500001 0.999999 0.250000 Ba\n0.842171 0.842171 0.500000 V\n0.657823 0.657823 0.000001 V\n0.342131 0.342131 0.000000 V\n0.157868 0.157868 0.500000 V\n0.492416 0.507587 0.723972 Si\n0.992413 0.007584 0.223972 Si\n0.223971 0.776032 0.007585 Si\n0.723968 0.276029 0.507585 Si\n0.276029 0.723968 0.492415 Si\n0.776032 0.223972 0.992415 Si\n0.007584 0.992413 0.776028 Si\n0.507587 0.492416 0.276028 Si\n0.200716 0.200716 0.000000 O\n0.700699 0.700699 0.500000 O\n0.299285 0.299285 0.500000 O\n0.799304 0.799304 0.000000 O\n0.369342 0.630656 0.360069 O\n0.869344 0.130658 0.860069 O\n0.130658 0.869344 0.139931 O\n0.630656 0.369342 0.639931 O\n0.860069 0.139934 0.130658 O\n0.360066 0.639932 0.630658 O\n0.639932 0.360066 0.369342 O\n0.139934 0.860068 0.869342 O\n0.308311 0.928095 0.487912 O\n0.808312 0.428090 0.987912 O\n0.571906 0.191689 0.987913 O\n0.071910 0.691688 0.487913 O\n0.369710 0.393883 0.809891 O\n0.869712 0.893886 0.309890 O\n0.130291 0.106117 0.690109 O\n0.630288 0.606114 0.190110 O\n0.928094 0.308311 0.512087 O\n0.428090 0.808312 0.012087 O\n0.106117 0.130290 0.309892 O\n0.606114 0.630288 0.809890 O\n0.191689 0.571905 0.012088 O\n0.691688 0.071910 0.512088 O\n0.393883 0.369710 0.190109 O\n0.893886 0.869712 0.690110 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.9625900501436573,
"density_atomic": 0.0736447893091002,
"volume": 597.4625009153631,
"volume_molar": 8.177280180304422,
"formula_full": "Ba4 V4 Si8 O28",
"formula_reduced": "BaVSi2O7",
"formula_anonymous": "ABC2D7",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.035000Z",
"spacegroup": 87
},
{
"id": "mp-8939",
"created_at": "2022-09-04T14:41:59.725338Z",
"structure_string": "Si6 W3\n1.0\n2.308426 -3.998312 0.000000\n2.308426 3.998312 0.000000\n0.000000 0.000000 6.653222\nSi W\n6 3\ndirect\n0.163626 0.836374 0.833333 Si\n0.327253 0.163626 0.166667 Si\n0.836374 0.672747 0.500000 Si\n0.836374 0.163626 0.833333 Si\n0.672747 0.836374 0.166667 Si\n0.163626 0.327253 0.500000 Si\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.166667 W\n0.500000 0.500000 0.833333 W\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Si-W",
"density": 9.735244213441941,
"density_atomic": 0.07328040507299635,
"volume": 122.81591499166642,
"volume_molar": 8.217941418311215,
"formula_full": "Si6 W3",
"formula_reduced": "Si2W",
"formula_anonymous": "AB2",
"energy": -73.92966085,
"energy_per_atom": -8.214406761111112,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:32.706000Z",
"spacegroup": 180
},
{
"id": "mp-8710",
"created_at": "2022-09-04T14:45:58.381682Z",
"structure_string": "Ca2 Pt3 O8\n1.0\n5.470547 -3.157961 0.000000\n5.470547 3.157961 0.000000\n3.647563 0.000000 5.157023\nCa Pt O\n2 3 8\ndirect\n0.855359 0.855359 0.855359 Ca\n0.144641 0.144641 0.144641 Ca\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.604618 0.604618 0.604618 O\n0.395382 0.395382 0.395382 O\n0.113167 0.113167 0.558908 O\n0.558908 0.113167 0.113167 O\n0.113167 0.558908 0.113167 O\n0.441092 0.886833 0.886833 O\n0.886833 0.886833 0.441092 O\n0.886833 0.441092 0.886833 O\n",
"nsites": 13,
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"elements": [
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"Pt",
"O"
],
"chemical_system": "Ca-O-Pt",
"density": 7.393949249390656,
"density_atomic": 0.0729586471516235,
"volume": 178.18312849172284,
"volume_molar": 8.25418369872555,
"formula_full": "Ca2 Pt3 O8",
"formula_reduced": "Ca2Pt3O8",
"formula_anonymous": "A2B3C8",
"energy": -85.22698360999999,
"energy_per_atom": -6.5559218161538455,
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"total_magnetization": 5e-06,
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"updated_at": "2021-11-28T01:37:09.083000Z",
"spacegroup": 166
},
{
"id": "mp-1236358",
"created_at": "2022-09-04T14:45:03.715855Z",
"structure_string": "Li1 Bi2 As2 Pb2 O10\n1.0\n5.573003 -0.015997 -2.168913\n-1.099929 6.734646 -2.477359\n-0.036471 0.242144 7.398473\nLi Bi As Pb O\n1 2 2 2 10\ndirect\n0.636220 0.488896 0.989325 Li\n0.116523 0.261013 0.040344 Bi\n0.052714 0.762362 0.985074 Bi\n0.659819 0.654609 0.357213 As\n0.282617 0.344585 0.644753 As\n0.445505 0.900952 0.703509 Pb\n0.716199 0.093190 0.295931 Pb\n0.146316 0.306546 0.384940 O\n0.409560 0.787709 0.306772 O\n0.781450 0.696835 0.631266 O\n0.538017 0.401142 0.189235 O\n0.079868 0.213689 0.696371 O\n0.838922 0.723852 0.232085 O\n0.296186 0.007329 0.007493 O\n0.832468 0.012506 0.002375 O\n0.348900 0.586808 0.808402 O\n0.556812 0.257978 0.724912 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
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"Bi",
"As",
"Pb",
"O"
],
"chemical_system": "As-Bi-Li-O-Pb",
"density": 6.792225028090323,
"density_atomic": 0.06051169601911831,
"volume": 280.93742397550636,
"volume_molar": 9.95202771724881,
"formula_full": "Li1 Bi2 As2 Pb2 O10",
"formula_reduced": "LiBi2As2(PbO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -104.06052906,
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"updated_at": "2021-11-28T01:36:53.949000Z",
"spacegroup": 1
},
{
"id": "mp-37995",
"created_at": "2022-09-04T14:43:35.231538Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n5.099653 -3.006666 0.000000\n5.099653 3.006666 0.000000\n3.326976 0.000000 4.896707\nTi Zn O\n3 2 8\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.615562 0.615562 0.615562 Zn\n0.384438 0.384438 0.384438 Zn\n0.252487 0.787396 0.252487 O\n0.252487 0.252487 0.787396 O\n0.787396 0.252487 0.252487 O\n0.243215 0.243215 0.243215 O\n0.756785 0.756785 0.756785 O\n0.747513 0.747513 0.212604 O\n0.212604 0.747513 0.747513 O\n0.747513 0.212604 0.747513 O\n",
"nsites": 13,
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"elements": [
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"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.450025178201096,
"density_atomic": 0.08657319106361498,
"volume": 150.1619593812529,
"volume_molar": 6.95612658608698,
"formula_full": "Ti3 Zn2 O8",
"formula_reduced": "Ti3Zn2O8",
"formula_anonymous": "A2B3C8",
"energy": -103.37279815,
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"updated_at": "2021-11-28T01:36:20.170000Z",
"spacegroup": 166
},
{
"id": "mp-752949",
"created_at": "2022-09-04T14:43:41.028386Z",
"structure_string": "Bi2 O2 F2\n1.0\n7.996155 -1.990306 0.000000\n7.996155 1.990306 0.000000\n7.500752 0.000000 3.411529\nBi O F\n2 2 2\ndirect\n0.604184 0.604184 0.604184 Bi\n0.395816 0.395816 0.395816 Bi\n0.301424 0.301424 0.301424 O\n0.698576 0.698576 0.698576 O\n0.103617 0.103617 0.103617 F\n0.896383 0.896383 0.896383 F\n",
"nsites": 6,
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],
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"volume": 108.58757120873874,
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"formula_full": "Bi2 O2 F2",
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"spacegroup": 166
},
{
"id": "mp-1210763",
"created_at": "2022-09-04T14:41:35.184918Z",
"structure_string": "Li2 B7 H7\n1.0\n4.951458 3.576091 0.000000\n-4.951458 3.576091 0.000000\n0.000000 3.521219 4.443910\nLi B H\n2 7 7\ndirect\n0.574598 0.425402 0.500000 Li\n0.993121 0.006879 0.500000 Li\n0.712289 0.920323 0.288597 B\n0.079677 0.287711 0.711403 B\n0.982149 0.277179 0.055681 B\n0.722821 0.017851 0.944319 B\n0.623490 0.149046 0.178830 B\n0.850954 0.376510 0.821170 B\n0.997272 0.002728 0.000000 B\n0.118727 0.881273 0.000000 H\n0.119195 0.410296 0.115906 H\n0.589704 0.880805 0.884094 H\n0.425200 0.138382 0.350432 H\n0.861618 0.574800 0.649568 H\n0.581715 0.734929 0.548468 H\n0.265071 0.418285 0.451532 H\n",
"nsites": 16,
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"elements": [
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],
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"volume": 157.37542346875574,
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"formula_full": "Li2 B7 H7",
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"energy": -78.39109503,
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{
"id": "mp-1220852",
"created_at": "2022-09-04T14:41:31.488197Z",
"structure_string": "Na1 Ho9 Si6 O26\n1.0\n4.708768 -8.155825 0.000000\n4.708768 8.155825 0.000000\n0.000000 0.000000 6.771802\nNa Ho Si O\n1 9 6 26\ndirect\n0.000000 0.000000 0.503660 Na\n0.100984 0.669422 0.251043 Ho\n0.568439 0.899016 0.251043 Ho\n0.330578 0.431561 0.251043 Ho\n0.569745 0.669039 0.749339 Ho\n0.099294 0.430255 0.749339 Ho\n0.330961 0.900706 0.749339 Ho\n0.666667 0.333333 0.002422 Ho\n0.666667 0.333333 0.498589 Ho\n0.000000 0.000000 0.997180 Ho\n0.960300 0.265036 0.250521 Si\n0.304736 0.039700 0.250521 Si\n0.734964 0.695264 0.250521 Si\n0.704710 0.064114 0.752645 Si\n0.359404 0.295290 0.752645 Si\n0.935886 0.640596 0.752645 Si\n0.333333 0.666667 0.246531 O\n0.333333 0.666667 0.749412 O\n0.838577 0.343679 0.251229 O\n0.505102 0.161423 0.251229 O\n0.656321 0.494898 0.251229 O\n0.817510 0.981160 0.761794 O\n0.163650 0.182490 0.761794 O\n0.018840 0.836350 0.761794 O\n0.803103 0.267866 0.750034 O\n0.464763 0.196897 0.750034 O\n0.732134 0.535237 0.750034 O\n0.855427 0.065696 0.236603 O\n0.210269 0.144573 0.236603 O\n0.934304 0.789731 0.236603 O\n0.085223 0.330744 0.058790 O\n0.245521 0.914777 0.058790 O\n0.669256 0.754479 0.058790 O\n0.582542 0.008078 0.558383 O\n0.425536 0.417458 0.558383 O\n0.991922 0.574464 0.558383 O\n0.577597 0.008937 0.942604 O\n0.431340 0.422403 0.942604 O\n0.991063 0.568660 0.942604 O\n0.087652 0.339598 0.437743 O\n0.251946 0.912348 0.437743 O\n0.660402 0.748054 0.437743 O\n",
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"formula_full": "Na1 Ho9 Si6 O26",
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{
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"structure_string": "La8 Se12 O36\n1.0\n7.167089 0.000000 0.000000\n0.000000 8.573157 0.000000\n0.000000 0.000000 14.456545\nLa Se O\n8 12 36\ndirect\n0.179129 0.300251 0.063888 La\n0.679129 0.199749 0.936112 La\n0.320871 0.800251 0.436112 La\n0.820871 0.699749 0.563888 La\n0.820871 0.699749 0.936112 La\n0.320871 0.800251 0.063888 La\n0.679129 0.199749 0.563888 La\n0.179129 0.300251 0.436112 La\n0.179426 0.047834 0.875445 Se\n0.679426 0.452166 0.124555 Se\n0.320574 0.547834 0.624555 Se\n0.820574 0.952166 0.375445 Se\n0.593678 0.956202 0.750000 Se\n0.093678 0.543798 0.250000 Se\n0.906322 0.456202 0.750000 Se\n0.406322 0.043798 0.250000 Se\n0.820574 0.952166 0.124555 Se\n0.320574 0.547834 0.875445 Se\n0.679426 0.452166 0.375445 Se\n0.179426 0.047834 0.624555 Se\n0.739425 0.942945 0.845642 O\n0.239425 0.557055 0.154358 O\n0.760575 0.442945 0.654358 O\n0.260575 0.057055 0.345642 O\n0.260575 0.057055 0.154358 O\n0.760575 0.442945 0.845642 O\n0.239425 0.557055 0.345642 O\n0.739425 0.942945 0.654358 O\n0.432390 0.844170 0.250000 O\n0.932390 0.655830 0.750000 O\n0.067610 0.344170 0.250000 O\n0.567610 0.155830 0.750000 O\n0.090971 0.880334 0.922684 O\n0.590971 0.619666 0.077316 O\n0.409029 0.380334 0.577316 O\n0.909029 0.119666 0.422684 O\n0.029433 0.198533 0.596129 O\n0.529433 0.301467 0.403871 O\n0.470567 0.698533 0.903871 O\n0.970567 0.801467 0.096129 O\n0.970567 0.801467 0.403871 O\n0.470567 0.698533 0.596129 O\n0.529433 0.301467 0.096129 O\n0.029433 0.198533 0.903871 O\n0.350070 0.074574 0.539150 O\n0.850070 0.425426 0.460850 O\n0.149930 0.574574 0.960850 O\n0.649930 0.925426 0.039150 O\n0.649930 0.925426 0.460850 O\n0.149930 0.574574 0.539150 O\n0.850070 0.425426 0.039150 O\n0.350070 0.074574 0.960850 O\n0.090971 0.880334 0.577316 O\n0.590971 0.619666 0.422684 O\n0.409029 0.380334 0.922684 O\n0.909029 0.119666 0.077316 O\n",
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},
{
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"created_at": "2022-09-04T14:48:16.336257Z",
"structure_string": "La4 Co4 Sb4 Pb4 O24\n1.0\n-5.720430 5.777527 0.002101\n-5.722331 -5.779239 0.003543\n-5.720538 -0.001902 8.097874\nLa Co Sb Pb O\n4 4 4 4 24\ndirect\n0.096087 0.641079 0.751818 La\n0.596063 0.140998 0.751806 La\n0.390952 0.346015 0.251781 La\n0.890926 0.846088 0.251906 La\n0.503239 0.993091 0.502348 Co\n0.243071 0.253285 0.002309 Co\n0.003253 0.493050 0.502379 Co\n0.742987 0.753222 0.002408 Co\n0.252976 0.746956 0.999561 Sb\n0.753148 0.247083 0.999187 Sb\n0.496993 0.502984 0.499360 Sb\n0.997098 0.003051 0.499351 Sb\n0.382684 0.867120 0.253375 Pb\n0.882481 0.366865 0.253343 Pb\n0.117135 0.132543 0.753315 Pb\n0.617069 0.632750 0.753213 Pb\n0.571977 0.581055 0.257480 O\n0.072131 0.081153 0.257505 O\n0.331113 0.822034 0.757551 O\n0.831092 0.321999 0.757417 O\n0.923773 0.897511 0.743464 O\n0.423939 0.397450 0.743402 O\n0.147421 0.673838 0.243510 O\n0.647553 0.174050 0.243353 O\n0.567625 0.765332 0.454239 O\n0.067643 0.265301 0.454306 O\n0.015253 0.317726 0.954243 O\n0.515211 0.817612 0.954334 O\n0.951064 0.740041 0.534585 O\n0.450968 0.239939 0.534620 O\n0.490137 0.200907 0.034588 O\n0.990098 0.701078 0.034530 O\n0.261311 0.990244 0.460816 O\n0.761245 0.490274 0.460672 O\n0.740207 0.511386 0.960639 O\n0.240260 0.011417 0.960780 O\n0.237243 0.529587 0.542675 O\n0.737239 0.029572 0.542582 O\n0.779710 0.987166 0.042672 O\n0.279624 0.487149 0.042578 O\n",
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"formula_full": "La4 Co4 Sb4 Pb4 O24",
"formula_reduced": "LaCoSbPbO6",
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"spacegroup": 7
},
{
"id": "mp-755037",
"created_at": "2022-09-04T14:48:00.076762Z",
"structure_string": "Li4 Nb4 Co4 O16\n1.0\n-0.000020 -3.491140 4.937018\n6.200129 0.000007 -0.000020\n-0.000009 7.160188 5.062807\nLi Nb Co O\n4 4 4 16\ndirect\n0.000002 0.250000 0.140198 Li\n0.499999 0.750000 0.640198 Li\n0.000001 0.750000 0.859802 Li\n0.499998 0.250000 0.359802 Li\n0.999988 0.500009 0.499992 Nb\n0.500012 0.999991 0.000008 Nb\n0.999995 0.999990 0.499991 Nb\n0.500005 0.500010 0.000009 Nb\n0.750000 0.250000 0.750000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.750000 0.250000 Co\n0.250000 0.250000 0.750000 Co\n0.999992 0.520146 0.273548 O\n0.499997 0.020134 0.773543 O\n0.999981 0.979855 0.273548 O\n0.499997 0.479865 0.773543 O\n0.000003 0.020135 0.726457 O\n0.500019 0.520145 0.226452 O\n0.000003 0.479866 0.726457 O\n0.500007 0.979854 0.226452 O\n0.222254 0.750001 0.503861 O\n0.722261 0.250000 0.003875 O\n0.777735 0.749999 0.503887 O\n0.277747 0.249999 0.003872 O\n0.777739 0.250000 0.496125 O\n0.277746 0.749999 0.996139 O\n0.222253 0.250001 0.496128 O\n0.722265 0.750001 0.996113 O\n",
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"formula_full": "Li4 Nb4 Co4 O16",
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]
}