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{
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{
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{
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{
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{
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"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.615434 4.817904 -2.917624\n4.980436 5.170972 -2.973366\n-0.147145 -5.006704 -2.959612\nMg Fe O F\n1 8 14 2\ndirect\n0.742587 0.735543 0.972569 Mg\n0.746820 0.235702 0.500665 Fe\n0.477667 0.022450 0.975576 Fe\n0.241443 0.263606 0.530003 Fe\n0.729615 0.782688 0.475059 Fe\n0.503726 0.468660 0.036095 Fe\n0.976162 0.033235 0.982500 Fe\n0.233452 0.755055 0.504725 Fe\n0.034427 0.466331 0.052519 Fe\n0.974717 0.184309 0.346568 O\n0.922949 0.228676 0.839697 O\n0.563410 0.265792 0.174309 O\n0.302996 0.031379 0.654077 O\n0.519487 0.319197 0.685155 O\n0.759754 0.565614 0.163329 O\n0.716217 0.932162 0.824855 O\n0.234551 0.427011 0.881663 O\n0.474711 0.679120 0.343538 O\n0.669806 0.966333 0.291129 O\n0.192689 0.476102 0.393423 O\n0.432243 0.765942 0.837606 O\n0.046522 0.737231 0.166166 O\n0.004864 0.829462 0.656034 O\n0.808394 0.520602 0.681951 F\n0.264863 0.076316 0.161739 F\n",
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{
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"structure_string": "Pr2 H32 N14 O38\n1.0\n4.456725 5.510516 0.000000\n-4.456725 5.510516 0.000000\n0.000000 4.092629 17.968523\nPr H N O\n2 32 14 38\ndirect\n0.985884 0.868881 0.425006 Pr\n0.868881 0.985884 0.925006 Pr\n0.354353 0.077775 0.397152 H\n0.077775 0.354353 0.897152 H\n0.180907 0.251428 0.383106 H\n0.251428 0.180907 0.883106 H\n0.769169 0.504517 0.452331 H\n0.504517 0.769169 0.952331 H\n0.600518 0.682737 0.468565 H\n0.682737 0.600518 0.968565 H\n0.825729 0.370391 0.261374 H\n0.370391 0.825729 0.761374 H\n0.834174 0.592760 0.261972 H\n0.592760 0.834174 0.761972 H\n0.477128 0.158439 0.210057 H\n0.158439 0.477128 0.710057 H\n0.305537 0.078046 0.263720 H\n0.078046 0.305537 0.763720 H\n0.880193 0.486442 0.665771 H\n0.486442 0.880193 0.165771 H\n0.642221 0.593272 0.688784 H\n0.593272 0.642221 0.188784 H\n0.705236 0.405670 0.637191 H\n0.405670 0.705236 0.137191 H\n0.750775 0.627179 0.599900 H\n0.627179 0.750775 0.099900 H\n0.436273 0.023628 0.644303 H\n0.023628 0.436273 0.144303 H\n0.231605 0.041551 0.604524 H\n0.041551 0.231605 0.104524 H\n0.246842 0.215418 0.654788 H\n0.215418 0.246842 0.154788 H\n0.384046 0.195625 0.570143 H\n0.195625 0.384046 0.070143 H\n0.744160 0.528885 0.647968 N\n0.528885 0.744160 0.147968 N\n0.327025 0.117564 0.618145 N\n0.117564 0.327025 0.118145 N\n0.249259 0.580908 0.326924 N\n0.580908 0.249259 0.826924 N\n0.268525 0.634103 0.534461 N\n0.634103 0.268525 0.034461 N\n0.849807 0.032534 0.578104 N\n0.032534 0.849807 0.078104 N\n0.626882 0.210314 0.432361 N\n0.210314 0.626882 0.932361 N\n0.846640 0.978403 0.267735 N\n0.978403 0.846640 0.767735 N\n0.222352 0.108805 0.382704 O\n0.108805 0.222352 0.882704 O\n0.743566 0.637995 0.465050 O\n0.637995 0.743566 0.965050 O\n0.258988 0.761163 0.321048 O\n0.761163 0.258988 0.821048 O\n0.126250 0.516883 0.381087 O\n0.516883 0.126250 0.881087 O\n0.350972 0.473695 0.283264 O\n0.473695 0.350972 0.783264 O\n0.334137 0.747744 0.477701 O\n0.747744 0.334137 0.977701 O\n0.093486 0.610261 0.537974 O\n0.610261 0.093486 0.037974 O\n0.371375 0.552428 0.583206 O\n0.552428 0.371375 0.083206 O\n0.024666 0.030807 0.545690 O\n0.030807 0.024666 0.045690 O\n0.746723 0.938413 0.551886 O\n0.938413 0.746723 0.051886 O\n0.780334 0.122165 0.631798 O\n0.122165 0.780334 0.131798 O\n0.797376 0.244976 0.432073 O\n0.244976 0.797376 0.932073 O\n0.617059 0.048295 0.412413 O\n0.048295 0.617059 0.912413 O\n0.477303 0.326234 0.452385 O\n0.326234 0.477303 0.952385 O\n0.918845 0.100238 0.293433 O\n0.100238 0.918845 0.793433 O\n0.853769 0.808444 0.305698 O\n0.808444 0.853769 0.805698 O\n0.772339 0.024143 0.209217 O\n0.024143 0.772339 0.709217 O\n0.811912 0.500378 0.231406 O\n0.500378 0.811912 0.731406 O\n0.361647 0.102553 0.211034 O\n0.102553 0.361647 0.711034 O\n",
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"nelements": 4,
"elements": [
"Pr",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Pr",
"density": 2.1037539716548768,
"density_atomic": 0.09744239976057284,
"volume": 882.572681002437,
"volume_molar": 6.180205716194481,
"formula_full": "Pr2 H32 N14 O38",
"formula_reduced": "PrH16N7O19",
"formula_anonymous": "AB7C16D19",
"energy": -518.88506863,
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"energy_above_hull": null,
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"energy_uncorrected": -492.77906863,
"band_gap": 3.4551,
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"updated_at": "2021-11-28T01:34:27.017000Z",
"spacegroup": 9
},
{
"id": "mp-776469",
"created_at": "2022-09-04T14:40:40.299654Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.738210 0.000000 0.000000\n-0.134792 9.748951 0.000000\n-0.003623 -2.403912 10.864966\nLi Mn P O\n8 8 16 56\ndirect\n0.571658 0.166868 0.538537 Li\n0.390215 0.407422 0.972069 Li\n0.063989 0.362186 0.476885 Li\n0.605472 0.588273 0.029875 Li\n0.908721 0.648811 0.045090 Li\n0.097716 0.915288 0.974805 Li\n0.413392 0.825345 0.453989 Li\n0.719378 0.880024 0.548836 Li\n0.073808 0.199769 0.671878 Mn\n0.788788 0.257932 0.828970 Mn\n0.278294 0.225992 0.168958 Mn\n0.573445 0.304989 0.326907 Mn\n0.427363 0.702533 0.677661 Mn\n0.721470 0.769740 0.834249 Mn\n0.216311 0.734419 0.169707 Mn\n0.930171 0.805148 0.333851 Mn\n0.554243 0.025013 0.757059 P\n0.285550 0.115077 0.881801 P\n0.070598 0.066059 0.244664 P\n0.851417 0.127173 0.431667 P\n0.356182 0.381701 0.574217 P\n0.575728 0.434611 0.759475 P\n0.942849 0.522612 0.749123 P\n0.791384 0.378863 0.114913 P\n0.207879 0.615965 0.885085 P\n0.061484 0.468521 0.240539 P\n0.425851 0.564883 0.240287 P\n0.652521 0.625125 0.419696 P\n0.144416 0.877489 0.572755 P\n0.925366 0.929849 0.758803 P\n0.715308 0.889396 0.115455 P\n0.445941 0.975820 0.247441 P\n0.583323 0.017475 0.622724 O\n0.152799 0.034276 0.569995 O\n0.912208 0.077978 0.733763 O\n0.656480 0.112416 0.848070 O\n0.409947 0.098827 0.782422 O\n0.174963 0.187517 0.819092 O\n0.340931 0.222271 0.997864 O\n0.744821 0.024693 0.082858 O\n0.926097 0.124208 0.300793 O\n0.080094 0.066601 0.110425 O\n0.450349 0.126535 0.216052 O\n0.711580 0.188449 0.417471 O\n0.181953 0.172550 0.310233 O\n0.946725 0.216819 0.529422 O\n0.446163 0.294696 0.471903 O\n0.683034 0.324360 0.698822 O\n0.212882 0.323241 0.583462 O\n0.951764 0.370571 0.783930 O\n0.430955 0.369214 0.700694 O\n0.567088 0.434792 0.894849 O\n0.233476 0.479553 0.919060 O\n0.841230 0.274601 0.999591 O\n0.669627 0.317620 0.176534 O\n0.911898 0.395880 0.215959 O\n0.408005 0.420764 0.271748 O\n0.158165 0.376457 0.148225 O\n0.914750 0.517784 0.618200 O\n0.661271 0.472701 0.429438 O\n0.351709 0.538914 0.570826 O\n0.090891 0.483025 0.373020 O\n0.849946 0.611534 0.850704 O\n0.593033 0.580476 0.729189 O\n0.092231 0.595273 0.779835 O\n0.328012 0.684870 0.829594 O\n0.144066 0.724535 0.998896 O\n0.768486 0.522761 0.089243 O\n0.428867 0.566327 0.105035 O\n0.571818 0.629816 0.293516 O\n0.052792 0.615183 0.198282 O\n0.791379 0.693926 0.406657 O\n0.318660 0.675379 0.302911 O\n0.567928 0.720301 0.522243 O\n0.063157 0.790898 0.463818 O\n0.804701 0.833538 0.694402 O\n0.286930 0.820333 0.586580 O\n0.543719 0.871695 0.785098 O\n0.924760 0.912697 0.890018 O\n0.064268 0.864456 0.696797 O\n0.253962 0.974765 0.906318 O\n0.664641 0.770076 0.002580 O\n0.830807 0.815908 0.176994 O\n0.591652 0.901241 0.213725 O\n0.341180 0.886941 0.157341 O\n0.081900 0.915681 0.272690 O\n0.837260 0.976108 0.447768 O\n0.428151 0.980957 0.381608 O\n",
"nsites": 88,
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"elements": [
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"P",
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.0370971724394162,
"density_atomic": 0.08531340531399548,
"volume": 1031.4908855896272,
"volume_molar": 7.058844665542944,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.1320381500001,
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"updated_at": "2021-11-28T01:35:03.026000Z",
"spacegroup": 1
},
{
"id": "mp-697981",
"created_at": "2022-09-04T14:39:06.936908Z",
"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
"nsites": 60,
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"elements": [
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"C",
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"O"
],
"chemical_system": "C-Cd-H-O-Se",
"density": 4.9213298979513365,
"density_atomic": 0.07963854356051255,
"volume": 753.4040342464275,
"volume_molar": 7.561841905639744,
"formula_full": "Cd12 H8 C4 Se4 O32",
"formula_reduced": "Cd3H2CSeO8",
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"energy": -337.33838219,
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"updated_at": "2021-11-28T01:34:33.882000Z",
"spacegroup": 62
}
]
}