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{
"id": "mp-772572",
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{
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"structure_string": "Fe2 P6 H12 O18\n1.0\n3.236158 6.891657 0.000000\n-3.236158 6.891657 0.000000\n0.000000 2.699679 9.504749\nFe P H O\n2 6 12 18\ndirect\n0.296224 0.096922 0.356941 Fe\n0.096922 0.296224 0.856941 Fe\n0.611115 0.787756 0.935271 P\n0.787756 0.611115 0.435271 P\n0.136208 0.952441 0.680031 P\n0.952441 0.136208 0.180031 P\n0.388605 0.328967 0.553943 P\n0.328967 0.388605 0.053943 P\n0.722943 0.848807 0.982361 H\n0.848807 0.722943 0.482361 H\n0.343778 0.793188 0.738482 H\n0.793188 0.343778 0.238482 H\n0.603958 0.219503 0.595305 H\n0.219503 0.603958 0.095305 H\n0.404755 0.801463 0.137689 H\n0.801463 0.404755 0.637689 H\n0.722200 0.045234 0.221893 H\n0.045234 0.722200 0.721893 H\n0.671396 0.294847 0.957472 H\n0.294847 0.671396 0.457472 H\n0.411481 0.003241 0.859398 O\n0.003241 0.411481 0.359398 O\n0.596510 0.782819 0.341406 O\n0.782819 0.596510 0.841406 O\n0.523150 0.686785 0.068861 O\n0.686785 0.523150 0.568861 O\n0.179089 0.949646 0.519894 O\n0.949646 0.179089 0.019894 O\n0.188023 0.013591 0.226233 O\n0.013591 0.188023 0.726233 O\n0.874081 0.980841 0.247265 O\n0.980841 0.874081 0.747265 O\n0.435198 0.202808 0.180392 O\n0.202808 0.435198 0.680392 O\n0.528359 0.340878 0.931076 O\n0.340878 0.528359 0.431076 O\n0.410690 0.150898 0.491984 O\n0.150898 0.410690 0.991984 O\n",
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"formula_full": "Fe2 P6 H12 O18",
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{
"id": "mp-558255",
"created_at": "2022-09-04T14:39:41.761930Z",
"structure_string": "V2 Ag4 P2 O12\n1.0\n3.174631 6.302952 0.000000\n-3.174631 6.302952 0.000000\n0.000000 0.003739 6.434551\nV Ag P O\n2 4 2 12\ndirect\n0.614847 0.614847 0.086458 V\n0.385153 0.385153 0.913542 V\n0.364077 0.875763 0.618660 Ag\n0.875763 0.364077 0.618660 Ag\n0.635923 0.124237 0.381340 Ag\n0.124237 0.635923 0.381340 Ag\n0.846591 0.846591 0.849308 P\n0.153409 0.153409 0.150692 P\n0.510074 0.510074 0.796868 O\n0.098542 0.098542 0.365013 O\n0.315261 0.922201 0.023476 O\n0.301053 0.301053 0.714161 O\n0.684739 0.077799 0.976524 O\n0.276873 0.276873 0.173786 O\n0.922201 0.315261 0.023476 O\n0.901458 0.901458 0.634987 O\n0.698947 0.698947 0.285839 O\n0.489926 0.489926 0.203132 O\n0.077799 0.684739 0.976524 O\n0.723127 0.723127 0.826214 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "V2 Ag4 P2 O12",
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{
"id": "mp-769662",
"created_at": "2022-09-04T14:39:41.780602Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n4.332699 0.000000 0.000000\n-2.157315 4.593571 0.000000\n-0.001944 -0.435376 9.587510\nLi Ti Fe O\n4 2 4 10\ndirect\n0.307007 0.105348 0.901210 Li\n0.692993 0.894652 0.098790 Li\n0.095107 0.694784 0.298344 Li\n0.904893 0.305216 0.701656 Li\n0.356497 0.288420 0.194120 Ti\n0.643503 0.711580 0.805880 Ti\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.208332 0.917444 0.605669 Fe\n0.791668 0.082556 0.394331 Fe\n0.500000 0.500000 0.000000 O\n0.782871 0.074864 0.898539 O\n0.217129 0.925136 0.101461 O\n0.593500 0.675583 0.291038 O\n0.922889 0.298037 0.195375 O\n0.305862 0.104701 0.378339 O\n0.000000 0.500000 0.500000 O\n0.406500 0.324417 0.708962 O\n0.694138 0.895299 0.621661 O\n0.077111 0.701963 0.804625 O\n",
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{
"id": "mp-1220482",
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"structure_string": "Nb4 Al4 Cr4\n1.0\n-2.473493 -4.312542 0.000000\n-4.971923 0.014395 0.000000\n0.000000 0.000000 -8.355365\nNb Al Cr\n4 4 4\ndirect\n0.336140 0.336126 0.558582 Nb\n0.668327 0.668345 0.431270 Nb\n0.668327 0.668345 0.068730 Nb\n0.336140 0.336126 0.941418 Nb\n0.995260 0.995338 0.494527 Al\n0.995260 0.995338 0.005473 Al\n0.832846 0.342558 0.750000 Al\n0.342518 0.832842 0.750000 Al\n0.833606 0.833670 0.750000 Cr\n0.170772 0.648756 0.250000 Cr\n0.648894 0.170715 0.250000 Cr\n0.171910 0.171840 0.250000 Cr\n",
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"formula_full": "Nb4 Al4 Cr4",
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{
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"created_at": "2022-09-04T14:39:46.779509Z",
"structure_string": "Rb1 Au3 Se2\n1.0\n3.144887 -5.447104 0.000000\n3.144887 5.447104 0.000000\n0.000000 0.000000 5.630665\nRb Au Se\n1 3 2\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.333333 0.666667 0.698975 Se\n0.666667 0.333333 0.301025 Se\n",
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{
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{
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"structure_string": "Li1 Eu1 Y1 O2\n1.0\n2.349946 0.595138 8.860860\n-1.130928 0.652942 8.624336\n0.659569 -2.332680 8.860860\nLi Eu Y O\n1 1 1 2\ndirect\n0.279844 0.667983 0.279844 Li\n0.917761 0.032970 0.917761 Eu\n0.565308 0.390323 0.565308 Y\n0.244738 0.172643 0.244738 O\n0.877766 0.631914 0.877766 O\n",
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{
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"structure_string": "Li2 Mn2 P6 H16 O26\n1.0\n7.136541 0.000000 0.000000\n1.581551 7.548203 0.000000\n2.698918 0.502080 9.635877\nLi Mn P H O\n2 2 6 16 26\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.818640 0.809012 0.761965 Mn\n0.181360 0.190988 0.238035 Mn\n0.326879 0.805498 0.742809 P\n0.240656 0.804631 0.477495 P\n0.594126 0.461002 0.730905 P\n0.405874 0.538998 0.269095 P\n0.759344 0.195369 0.522505 P\n0.673121 0.194502 0.257191 P\n0.360827 0.981047 0.965962 H\n0.818451 0.818639 0.430343 H\n0.309868 0.863786 0.101800 H\n0.920999 0.740926 0.204512 H\n0.690390 0.694628 0.398238 H\n0.856408 0.661928 0.011465 H\n0.649465 0.624870 0.005311 H\n0.099241 0.658142 0.084935 H\n0.900759 0.341858 0.915065 H\n0.350535 0.375130 0.994689 H\n0.143592 0.338072 0.988535 H\n0.309610 0.305372 0.601762 H\n0.079001 0.259074 0.795488 H\n0.690132 0.136214 0.898200 H\n0.181549 0.181361 0.569657 H\n0.639173 0.018953 0.034038 H\n0.476132 0.878034 0.791302 O\n0.270692 0.984430 0.060120 O\n0.192823 0.960029 0.382420 O\n0.362483 0.860399 0.576754 O\n0.111096 0.854606 0.812739 O\n0.976300 0.746758 0.101773 O\n0.826531 0.714566 0.379886 O\n0.786755 0.623064 0.947815 O\n0.759903 0.562459 0.674143 O\n0.079893 0.710865 0.563414 O\n0.419336 0.656999 0.391638 O\n0.380780 0.590015 0.746718 O\n0.414143 0.651984 0.136977 O\n0.585857 0.348016 0.863023 O\n0.619220 0.409985 0.253282 O\n0.580664 0.343001 0.608362 O\n0.920107 0.289135 0.436586 O\n0.240097 0.437541 0.325857 O\n0.213245 0.376936 0.052185 O\n0.173469 0.285434 0.620114 O\n0.023700 0.253242 0.898227 O\n0.888904 0.145394 0.187261 O\n0.637517 0.139601 0.423246 O\n0.807177 0.039971 0.617580 O\n0.729308 0.015570 0.939880 O\n0.523868 0.121966 0.208698 O\n",
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{
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"structure_string": "K10 In6 F28\n1.0\n8.058968 0.000000 0.000000\n0.000000 8.058968 0.000000\n0.000000 0.000000 12.135440\nK In F\n10 6 28\ndirect\n0.714372 0.214372 0.250000 K\n0.285628 0.785628 0.250000 K\n0.785628 0.714372 0.750000 K\n0.214372 0.285628 0.750000 K\n0.214372 0.285628 0.250000 K\n0.785628 0.714372 0.250000 K\n0.714372 0.214372 0.750000 K\n0.285628 0.785628 0.750000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.748526 0.587515 0.500000 F\n0.251474 0.412485 0.500000 F\n0.751474 0.087515 0.000000 F\n0.248526 0.912485 0.000000 F\n0.587515 0.251474 0.500000 F\n0.412485 0.748526 0.500000 F\n0.087515 0.248526 0.000000 F\n0.912485 0.751474 0.000000 F\n0.680776 0.953494 0.380008 F\n0.319224 0.046506 0.380008 F\n0.819224 0.453494 0.880008 F\n0.180776 0.546506 0.880008 F\n0.953494 0.319224 0.380008 F\n0.046506 0.680776 0.380008 F\n0.453494 0.180776 0.880008 F\n0.546506 0.819224 0.880008 F\n0.319224 0.046506 0.619992 F\n0.680776 0.953494 0.619992 F\n0.180776 0.546506 0.119992 F\n0.819224 0.453494 0.119992 F\n0.046506 0.680776 0.619992 F\n0.953494 0.319224 0.619992 F\n0.546506 0.819224 0.119992 F\n0.453494 0.180776 0.119992 F\n0.500000 0.500000 0.328020 F\n0.000000 0.000000 0.828020 F\n0.500000 0.500000 0.671980 F\n0.000000 0.000000 0.171980 F\n",
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"formula_full": "K10 In6 F28",
"formula_reduced": "K5In3F14",
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"updated_at": "2021-11-28T01:34:23.566000Z",
"spacegroup": 128
},
{
"id": "mp-1443834",
"created_at": "2022-09-04T14:39:41.173546Z",
"structure_string": "Ca2 Ta1 W1 O6\n1.0\n4.956210 -2.834470 0.000000\n4.956210 2.834470 0.000000\n3.335170 0.000000 4.634100\nCa Ta W O\n2 1 1 6\ndirect\n0.231443 0.231443 0.231443 Ca\n0.728265 0.728265 0.728265 Ca\n0.499317 0.499317 0.499317 Ta\n0.999700 0.999700 0.999700 W\n0.353250 0.170780 0.738170 O\n0.648122 0.833545 0.285140 O\n0.833545 0.285140 0.648122 O\n0.285140 0.648122 0.833545 O\n0.738170 0.353250 0.170780 O\n0.170780 0.738170 0.353250 O\n",
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],
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"density_atomic": 0.0768038584718526,
"volume": 130.20179192774333,
"volume_molar": 7.8409351819310205,
"formula_full": "Ca2 Ta1 W1 O6",
"formula_reduced": "Ca2TaWO6",
"formula_anonymous": "ABC2D6",
"energy": -88.58111353,
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"spacegroup": 146
},
{
"id": "mp-753322",
"created_at": "2022-09-04T14:39:41.174974Z",
"structure_string": "Li6 Mn6 O6 F10\n1.0\n0.000053 -4.129422 4.129631\n-4.448255 8.492243 4.362761\n-4.574565 -4.249939 -0.120466\nLi Mn O F\n6 6 6 10\ndirect\n0.178688 0.569128 0.212132 Li\n0.678335 0.069126 0.712135 Li\n0.876638 0.613488 0.860177 Li\n0.376710 0.113486 0.360177 Li\n0.013795 0.018086 0.990606 Li\n0.513682 0.518088 0.490618 Li\n0.936685 0.310989 0.437734 Mn\n0.923893 0.307933 0.943196 Mn\n0.423751 0.807800 0.443166 Mn\n0.436597 0.810984 0.937697 Mn\n0.440875 0.307793 0.943150 Mn\n0.940846 0.807930 0.443181 Mn\n0.075191 0.215758 0.066198 O\n0.574366 0.715763 0.566212 O\n0.797054 0.406910 0.812057 O\n0.297808 0.906913 0.312059 O\n0.579918 0.199134 0.038898 O\n0.080286 0.699139 0.538899 O\n0.297941 0.424168 0.828537 F\n0.797699 0.924173 0.328535 F\n0.553044 0.680448 0.068497 F\n0.052579 0.180878 0.569135 F\n0.059233 0.680891 0.069054 F\n0.558937 0.180439 0.568416 F\n0.829237 0.444867 0.302085 F\n0.328892 0.945439 0.802689 F\n0.313830 0.445409 0.302665 F\n0.813495 0.944840 0.802095 F\n",
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"volume": 323.12675588400424,
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"formula_full": "Li6 Mn6 O6 F10",
"formula_reduced": "Li3Mn3O3F5",
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"energy": -189.38877144,
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"total_magnetization": 3e-06,
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"updated_at": "2021-11-28T01:34:27.753000Z",
"spacegroup": 8
}
]
}