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{
"id": "mp-1047952",
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"structure_string": "Ba4 Ca4 V4 F28\n1.0\n10.680654 0.000000 0.000000\n0.000000 5.775259 0.000000\n0.000000 0.340306 10.007307\nBa Ca V F\n4 4 4 28\ndirect\n0.334247 0.734682 0.507064 Ba\n0.834247 0.265318 0.992936 Ba\n0.665753 0.265318 0.492936 Ba\n0.165753 0.734682 0.007064 Ba\n0.411520 0.290202 0.826492 Ca\n0.911520 0.709798 0.673508 Ca\n0.088480 0.290202 0.326492 Ca\n0.588480 0.709798 0.173508 Ca\n0.624116 0.807783 0.805955 V\n0.375884 0.192217 0.194045 V\n0.875884 0.807783 0.305955 V\n0.124116 0.192217 0.694045 V\n0.413953 0.902386 0.104433 F\n0.033443 0.654412 0.370735 F\n0.709984 0.532855 0.735797 F\n0.290016 0.467145 0.264203 F\n0.461729 0.081063 0.356019 F\n0.795791 0.710505 0.478637 F\n0.776139 0.990284 0.740445 F\n0.961729 0.918937 0.143981 F\n0.466557 0.654412 0.870735 F\n0.209984 0.467145 0.764203 F\n0.086047 0.902386 0.604433 F\n0.586047 0.097614 0.895567 F\n0.276139 0.009716 0.759555 F\n0.962552 0.600356 0.877904 F\n0.538271 0.918937 0.643981 F\n0.038271 0.081063 0.856019 F\n0.223861 0.009716 0.259555 F\n0.913953 0.097614 0.395567 F\n0.462552 0.399644 0.622096 F\n0.966557 0.345588 0.629265 F\n0.037448 0.399644 0.122096 F\n0.723861 0.990284 0.240445 F\n0.537448 0.600356 0.377904 F\n0.295791 0.289495 0.021363 F\n0.204209 0.289495 0.521363 F\n0.704209 0.710505 0.978637 F\n0.533443 0.345588 0.129265 F\n0.790016 0.532855 0.235797 F\n",
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},
{
"id": "mp-774237",
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"structure_string": "Li5 Cr2 Ni5 O12\n1.0\n4.458842 2.507794 0.000000\n-4.458842 2.507794 0.000000\n0.000000 1.857525 9.592925\nLi Cr Ni O\n5 2 5 12\ndirect\n0.829635 0.670625 0.752042 Li\n0.672301 0.829400 0.246919 Li\n0.329375 0.170365 0.247958 Li\n0.170600 0.327699 0.753081 Li\n0.081135 0.918865 0.000000 Li\n0.743258 0.256742 0.000000 Cr\n0.250942 0.749058 0.500000 Cr\n0.918379 0.081621 0.500000 Ni\n0.002893 0.507635 0.246511 Ni\n0.492365 0.997107 0.753489 Ni\n0.581451 0.418549 0.500000 Ni\n0.415965 0.584035 0.000000 Ni\n0.048674 0.239838 0.114982 O\n0.760162 0.951326 0.885018 O\n0.887029 0.386478 0.616181 O\n0.613522 0.112971 0.383819 O\n0.706436 0.521372 0.116796 O\n0.478628 0.293564 0.883204 O\n0.523187 0.712520 0.619111 O\n0.287480 0.476813 0.380889 O\n0.405096 0.886575 0.116317 O\n0.113425 0.594904 0.883683 O\n0.211640 0.023577 0.620301 O\n0.976423 0.788360 0.379699 O\n",
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"elements": [
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],
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"volume": 214.53343523973572,
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"formula_full": "Li5 Cr2 Ni5 O12",
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"spacegroup": 5
},
{
"id": "mp-15503",
"created_at": "2022-09-04T14:40:17.773366Z",
"structure_string": "Ba32 Ti8 As32\n1.0\n13.606511 0.000000 0.000000\n0.000000 13.606511 0.000000\n0.000000 0.000000 13.606511\nBa Ti As\n32 8 32\ndirect\n0.148357 0.148357 0.148357 Ba\n0.351643 0.648357 0.351643 Ba\n0.648357 0.351643 0.351643 Ba\n0.351643 0.351643 0.648357 Ba\n0.148357 0.851643 0.851643 Ba\n0.851643 0.851643 0.148357 Ba\n0.851643 0.148357 0.851643 Ba\n0.648357 0.648357 0.648357 Ba\n0.907289 0.863572 0.648235 Ba\n0.907289 0.136428 0.351765 Ba\n0.863572 0.648235 0.907289 Ba\n0.136428 0.648235 0.092711 Ba\n0.648235 0.907289 0.863572 Ba\n0.351765 0.092711 0.863572 Ba\n0.592711 0.851765 0.363572 Ba\n0.592711 0.148235 0.636428 Ba\n0.407289 0.851765 0.636428 Ba\n0.148235 0.636428 0.592711 Ba\n0.636428 0.407289 0.851765 Ba\n0.636428 0.592711 0.148235 Ba\n0.851765 0.363572 0.592711 Ba\n0.363572 0.592711 0.851765 Ba\n0.851765 0.636428 0.407289 Ba\n0.148235 0.363572 0.407289 Ba\n0.363572 0.407289 0.148235 Ba\n0.351765 0.907289 0.136428 Ba\n0.648235 0.092711 0.136428 Ba\n0.863572 0.351765 0.092711 Ba\n0.136428 0.351765 0.907289 Ba\n0.092711 0.136428 0.648235 Ba\n0.092711 0.863572 0.351765 Ba\n0.407289 0.148235 0.363572 Ba\n0.000000 0.000000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.500000 0.750000 0.000000 Ti\n0.500000 0.250000 0.000000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.604780 0.851356 0.111519 As\n0.648644 0.104780 0.388481 As\n0.895220 0.611519 0.648644 As\n0.104780 0.611519 0.351356 As\n0.611519 0.648644 0.895220 As\n0.388481 0.351356 0.895220 As\n0.851356 0.888481 0.395220 As\n0.851356 0.111519 0.604780 As\n0.148644 0.888481 0.604780 As\n0.394193 0.394193 0.394193 As\n0.604780 0.148644 0.888481 As\n0.648644 0.895220 0.611519 As\n0.888481 0.395220 0.851356 As\n0.395220 0.851356 0.888481 As\n0.888481 0.604780 0.148644 As\n0.111519 0.395220 0.148644 As\n0.395220 0.148644 0.111519 As\n0.388481 0.648644 0.104780 As\n0.611519 0.351356 0.104780 As\n0.895220 0.388481 0.351356 As\n0.104780 0.388481 0.648644 As\n0.351356 0.104780 0.611519 As\n0.351356 0.895220 0.388481 As\n0.148644 0.111519 0.395220 As\n0.105807 0.894193 0.105807 As\n0.105807 0.105807 0.894193 As\n0.894193 0.105807 0.105807 As\n0.605807 0.605807 0.394193 As\n0.394193 0.605807 0.605807 As\n0.605807 0.394193 0.605807 As\n0.894193 0.894193 0.894193 As\n0.111519 0.604780 0.851356 As\n",
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"elements": [
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"Ti",
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"density": 4.729596445482625,
"density_atomic": 0.02858197040064542,
"volume": 2519.070553595358,
"volume_molar": 21.069718691836623,
"formula_full": "Ba32 Ti8 As32",
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"energy": -353.35429129,
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"updated_at": "2021-11-28T01:35:04.603000Z",
"spacegroup": 218
},
{
"id": "mp-606675",
"created_at": "2022-09-04T14:40:17.775900Z",
"structure_string": "Mn14 Ga14 Ni28\n1.0\n4.214903 0.000000 0.000000\n0.000000 5.474280 0.000000\n0.000000 0.000000 29.343035\nMn Ga Ni\n14 14 28\ndirect\n0.447927 0.500000 0.428605 Mn\n0.033263 0.000000 0.643035 Mn\n0.966737 0.000000 0.356965 Mn\n0.000000 0.000000 0.500000 Mn\n0.553024 0.500000 0.286043 Mn\n0.533263 0.500000 0.856965 Mn\n0.947927 0.000000 0.071395 Mn\n0.466737 0.500000 0.143035 Mn\n0.053024 0.000000 0.213957 Mn\n0.446976 0.500000 0.713957 Mn\n0.946976 0.000000 0.786043 Mn\n0.500000 0.500000 0.000000 Mn\n0.052073 0.000000 0.928605 Mn\n0.552073 0.500000 0.571395 Mn\n0.449024 0.000000 0.428487 Ga\n0.444317 0.000000 0.714860 Ga\n0.500000 0.000000 0.000000 Ga\n0.555683 0.000000 0.285140 Ga\n0.037890 0.500000 0.642903 Ga\n0.000000 0.500000 0.500000 Ga\n0.050976 0.500000 0.928487 Ga\n0.055683 0.500000 0.214860 Ga\n0.944317 0.500000 0.785140 Ga\n0.537890 0.000000 0.857097 Ga\n0.949024 0.500000 0.071513 Ga\n0.550976 0.000000 0.571513 Ga\n0.962110 0.500000 0.357097 Ga\n0.462110 0.000000 0.142903 Ga\n0.441091 0.750301 0.785858 Ni\n0.058909 0.749699 0.285858 Ni\n0.038286 0.749421 0.857348 Ni\n0.441091 0.249699 0.785858 Ni\n0.461714 0.249421 0.357348 Ni\n0.961714 0.749421 0.142652 Ni\n0.943105 0.250426 0.428734 Ni\n0.941091 0.250301 0.714142 Ni\n0.443105 0.750426 0.071266 Ni\n0.941091 0.749699 0.714142 Ni\n0.961714 0.250579 0.142652 Ni\n0.058909 0.250301 0.285858 Ni\n0.556895 0.750426 0.928734 Ni\n0.443105 0.249574 0.071266 Ni\n0.943105 0.749574 0.428734 Ni\n0.056895 0.749574 0.571266 Ni\n0.056895 0.250426 0.571266 Ni\n0.000000 0.749658 0.000000 Ni\n0.538286 0.750579 0.642652 Ni\n0.556895 0.249574 0.928734 Ni\n0.038286 0.250579 0.857348 Ni\n0.461714 0.750579 0.357348 Ni\n0.558909 0.750301 0.214142 Ni\n0.558909 0.249699 0.214142 Ni\n0.000000 0.250342 0.000000 Ni\n0.538286 0.249421 0.642652 Ni\n0.500000 0.750342 0.500000 Ni\n0.500000 0.249658 0.500000 Ni\n",
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"formula_full": "Mn14 Ga14 Ni28",
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{
"id": "mp-758568",
"created_at": "2022-09-04T14:40:17.777602Z",
"structure_string": "Li4 Mn8 C8 O32\n1.0\n9.302776 0.000000 0.000000\n0.000000 6.387425 0.000000\n0.000000 3.228318 9.238629\nLi Mn C O\n4 8 8 32\ndirect\n0.102128 0.224968 0.315523 Li\n0.397872 0.224968 0.815523 Li\n0.602128 0.775032 0.184477 Li\n0.897872 0.775032 0.684477 Li\n0.123102 0.404278 0.944499 Mn\n0.116754 0.907700 0.932428 Mn\n0.376898 0.404278 0.444499 Mn\n0.383246 0.907700 0.432428 Mn\n0.623102 0.595722 0.555501 Mn\n0.616754 0.092300 0.567572 Mn\n0.876898 0.595722 0.055501 Mn\n0.883246 0.092300 0.067572 Mn\n0.162684 0.555068 0.632757 C\n0.160455 0.064817 0.636244 C\n0.339545 0.064817 0.136244 C\n0.337316 0.555068 0.132757 C\n0.662684 0.444932 0.867243 C\n0.660455 0.935183 0.863756 C\n0.837316 0.444932 0.367243 C\n0.839545 0.935183 0.363756 C\n0.996054 0.809103 0.101818 O\n0.000056 0.336860 0.114461 O\n0.029791 0.035286 0.632027 O\n0.032942 0.589924 0.618220 O\n0.250326 0.604490 0.515189 O\n0.238793 0.139829 0.513312 O\n0.234277 0.021109 0.756857 O\n0.230023 0.476055 0.758042 O\n0.265723 0.021109 0.256857 O\n0.269977 0.476055 0.258042 O\n0.261207 0.139829 0.013312 O\n0.249674 0.604490 0.015189 O\n0.467058 0.589924 0.118220 O\n0.470209 0.035286 0.132027 O\n0.499944 0.336860 0.614461 O\n0.503946 0.809103 0.601818 O\n0.500056 0.663140 0.385539 O\n0.496054 0.190897 0.398182 O\n0.532942 0.410076 0.881780 O\n0.529791 0.964714 0.867973 O\n0.750326 0.395510 0.984811 O\n0.738793 0.860171 0.986688 O\n0.730023 0.523945 0.741958 O\n0.734277 0.978891 0.743143 O\n0.765723 0.978891 0.243143 O\n0.769977 0.523945 0.241958 O\n0.749674 0.395510 0.484811 O\n0.761207 0.860171 0.486688 O\n0.970209 0.964714 0.367973 O\n0.967058 0.410076 0.381780 O\n0.999944 0.663140 0.885539 O\n0.003946 0.190897 0.898182 O\n",
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"formula_full": "Li4 Mn8 C8 O32",
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{
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"structure_string": "Y4 Si1 S3\n1.0\n-2.809614 2.809614 5.634837\n2.809614 -2.809614 5.634837\n2.809614 2.809614 -5.634837\nY Si S\n4 1 3\ndirect\n0.750057 0.750057 0.000000 Y\n0.249944 0.249944 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n",
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"formula_full": "Y4 Si1 S3",
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{
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"structure_string": "Ce4 Se8 O34\n1.0\n8.113872 6.159202 0.000000\n-8.113872 6.159202 0.000000\n0.000000 5.961737 7.283099\nCe Se O\n4 8 34\ndirect\n0.486226 0.211624 0.967417 Ce\n0.211624 0.486226 0.467417 Ce\n0.887743 0.805048 0.969106 Ce\n0.805048 0.887743 0.469106 Ce\n0.122544 0.796066 0.171766 Se\n0.796066 0.122544 0.671766 Se\n0.503662 0.598812 0.987595 Se\n0.598812 0.503662 0.487595 Se\n0.094913 0.192036 0.951824 Se\n0.192036 0.094913 0.451824 Se\n0.574836 0.900620 0.264032 Se\n0.900620 0.574836 0.764032 Se\n0.096369 0.621307 0.317617 O\n0.621307 0.096369 0.817617 O\n0.979614 0.836918 0.278719 O\n0.836918 0.979614 0.778719 O\n0.099309 0.778773 0.012307 O\n0.778773 0.099309 0.512307 O\n0.305158 0.950040 0.077375 O\n0.950040 0.305158 0.577375 O\n0.569648 0.755664 0.783823 O\n0.755664 0.569648 0.283823 O\n0.636843 0.632698 0.049533 O\n0.632698 0.636843 0.549533 O\n0.471489 0.430503 0.984082 O\n0.430503 0.471489 0.484082 O\n0.333454 0.571860 0.147776 O\n0.571860 0.333454 0.647776 O\n0.939200 0.127005 0.156769 O\n0.127005 0.939200 0.656769 O\n0.114406 0.356087 0.789854 O\n0.356087 0.114406 0.289854 O\n0.062070 0.052074 0.899008 O\n0.052074 0.062070 0.399008 O\n0.265189 0.235402 0.951464 O\n0.235402 0.265189 0.451464 O\n0.608295 0.078323 0.114598 O\n0.078323 0.608295 0.614598 O\n0.588406 0.908705 0.431795 O\n0.908705 0.588406 0.931795 O\n0.393473 0.752346 0.344014 O\n0.752346 0.393473 0.844014 O\n0.719181 0.855792 0.168350 O\n0.855792 0.719181 0.668350 O\n0.003295 0.414034 0.165080 O\n0.414034 0.003295 0.665080 O\n",
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