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{
"id": "mp-697701",
"created_at": "2022-09-04T14:39:28.490000Z",
"structure_string": "La2 P6 H16 O14\n1.0\n7.314008 0.000000 0.000000\n-2.044666 7.837431 0.000000\n-1.294075 -3.649847 8.192860\nLa P H O\n2 6 16 14\ndirect\n0.840012 0.682618 0.632043 La\n0.159988 0.317382 0.367957 La\n0.652205 0.318485 0.231617 P\n0.347795 0.681515 0.768383 P\n0.033053 0.192906 0.912244 P\n0.966947 0.807094 0.087756 P\n0.531821 0.271950 0.687114 P\n0.468179 0.728050 0.312886 P\n0.655972 0.375643 0.100619 H\n0.344028 0.624357 0.899381 H\n0.633214 0.126558 0.160416 H\n0.366786 0.873442 0.839584 H\n0.226057 0.183942 0.917775 H\n0.773943 0.816058 0.082225 H\n0.037998 0.347207 0.870470 H\n0.962002 0.652793 0.129530 H\n0.544917 0.099443 0.685058 H\n0.455083 0.900557 0.314942 H\n0.546905 0.376533 0.854782 H\n0.453095 0.623467 0.145218 H\n0.148359 0.996077 0.558893 H\n0.851641 0.003923 0.441107 H\n0.187325 0.800207 0.480245 H\n0.812675 0.199793 0.519755 H\n0.848440 0.427113 0.359566 O\n0.151560 0.572887 0.640434 O\n0.472848 0.339031 0.292889 O\n0.527152 0.660969 0.707111 O\n0.886663 0.019219 0.773970 O\n0.113337 0.980781 0.226030 O\n0.005017 0.239983 0.083587 O\n0.994983 0.760017 0.916413 O\n0.711445 0.362964 0.641639 O\n0.288555 0.637036 0.358361 O\n0.329407 0.237532 0.586313 O\n0.670593 0.762468 0.413687 O\n0.111105 0.866599 0.547578 O\n0.888895 0.133401 0.452422 O\n",
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"formula_full": "La2 P6 H16 O14",
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{
"id": "mp-1219122",
"created_at": "2022-09-04T14:39:28.486928Z",
"structure_string": "Rb2 V6 Cd8 O24\n1.0\n6.880856 6.648865 0.000000\n-6.880856 6.648865 0.000000\n0.000000 3.045228 6.520711\nRb V Cd O\n2 6 8 24\ndirect\n0.974036 0.027206 0.749622 Rb\n0.027206 0.974036 0.249622 Rb\n0.703393 0.296396 0.750445 V\n0.296396 0.703393 0.250445 V\n0.129523 0.351158 0.859266 V\n0.649929 0.871879 0.639215 V\n0.871879 0.649929 0.139215 V\n0.351158 0.129523 0.359266 V\n0.263853 0.735385 0.751623 Cd\n0.735385 0.263853 0.251623 Cd\n0.938517 0.615188 0.649311 Cd\n0.383383 0.063921 0.849963 Cd\n0.063921 0.383383 0.349963 Cd\n0.615188 0.938517 0.149311 Cd\n0.513727 0.523823 0.530097 Cd\n0.523823 0.513727 0.030097 Cd\n0.182072 0.180104 0.867964 O\n0.819587 0.817518 0.632475 O\n0.817518 0.819587 0.132475 O\n0.180104 0.182072 0.367964 O\n0.714497 0.476013 0.772872 O\n0.527539 0.285236 0.725600 O\n0.285236 0.527539 0.225600 O\n0.476013 0.714497 0.272872 O\n0.821063 0.269959 0.530169 O\n0.730059 0.178072 0.969716 O\n0.178072 0.730059 0.469716 O\n0.269959 0.821063 0.030169 O\n0.994212 0.329670 0.097925 O\n0.671422 0.005431 0.401937 O\n0.005431 0.671422 0.901937 O\n0.329670 0.994212 0.597925 O\n0.285477 0.484474 0.789207 O\n0.518596 0.710051 0.708707 O\n0.710051 0.518596 0.208707 O\n0.484474 0.285477 0.289207 O\n0.040609 0.397145 0.674990 O\n0.602882 0.958393 0.824697 O\n0.958393 0.602882 0.324697 O\n0.397145 0.040609 0.174990 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"V",
"Cd",
"O"
],
"chemical_system": "Cd-O-Rb-V",
"density": 4.8979217344545125,
"density_atomic": 0.06704170626142855,
"volume": 596.6435258079553,
"volume_molar": 8.982678239895499,
"formula_full": "Rb2 V6 Cd8 O24",
"formula_reduced": "RbV3Cd4O12",
"formula_anonymous": "AB3C4D12",
"energy": -263.85736134,
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"updated_at": "2021-11-28T01:34:39.075000Z",
"spacegroup": 9
},
{
"id": "mp-1095997",
"created_at": "2022-09-04T14:39:28.485005Z",
"structure_string": "K1 Hg2 Bi1\n1.0\n-6.496422 6.585593 9.139061\n6.496422 -6.585593 9.139061\n6.496422 6.585593 -9.139061\nK Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.741889 0.000000 0.741889 Hg\n0.258111 0.000000 0.258111 Hg\n0.500000 0.000000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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"Hg",
"Bi"
],
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"density": 0.689344305502054,
"density_atomic": 0.002557580478334705,
"volume": 1563.9781558719453,
"volume_molar": 235.46241500565188,
"formula_full": "K1 Hg2 Bi1",
"formula_reduced": "KHg2Bi",
"formula_anonymous": "ABC2",
"energy": -3.59289723,
"energy_per_atom": -0.8982243075,
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"updated_at": "2021-11-28T01:34:42.522000Z",
"spacegroup": 71
},
{
"id": "mp-1200260",
"created_at": "2022-09-04T14:39:28.483540Z",
"structure_string": "Sb4 As4 H24 C8 F32\n1.0\n-5.526328 5.681705 7.290739\n5.526328 -5.681705 7.290739\n5.526328 5.681705 -7.290739\nSb As H C F\n4 4 24 8 32\ndirect\n0.578032 0.328032 0.250000 Sb\n0.921968 0.171968 0.750000 Sb\n0.421968 0.671968 0.750000 Sb\n0.078032 0.828032 0.250000 Sb\n0.030556 0.250000 0.280556 As\n0.469444 0.750000 0.219444 As\n0.969444 0.750000 0.719444 As\n0.530556 0.250000 0.780556 As\n0.180167 0.183130 0.153340 H\n0.319833 0.473173 0.002962 H\n0.970210 0.316870 0.497037 H\n0.529790 0.026827 0.346660 H\n0.819833 0.816870 0.846660 H\n0.680167 0.526827 0.997037 H\n0.029790 0.683130 0.502962 H\n0.470210 0.973173 0.653340 H\n0.290133 0.268576 0.378012 H\n0.209867 0.587879 0.978443 H\n0.109436 0.231424 0.521557 H\n0.390564 0.912121 0.121988 H\n0.709867 0.731424 0.621988 H\n0.790133 0.412121 0.021557 H\n0.890564 0.768576 0.478443 H\n0.609436 0.087879 0.878012 H\n0.240485 0.386875 0.301074 H\n0.259515 0.560589 0.146389 H\n0.914199 0.113125 0.353611 H\n0.585801 0.939411 0.198926 H\n0.759515 0.613125 0.698926 H\n0.740485 0.439411 0.853611 H\n0.085801 0.886875 0.646389 H\n0.414199 0.060589 0.801074 H\n0.207388 0.274575 0.276745 C\n0.292612 0.569357 0.067188 C\n0.002170 0.225425 0.432812 C\n0.497830 0.930643 0.223255 C\n0.792612 0.725425 0.723255 C\n0.707388 0.430643 0.932812 C\n0.997830 0.774575 0.567188 C\n0.502170 0.069357 0.776745 C\n0.388794 0.164206 0.080340 F\n0.111206 0.191547 0.775412 F\n0.916135 0.335794 0.724588 F\n0.583865 0.308453 0.419660 F\n0.611206 0.835794 0.919660 F\n0.888794 0.808453 0.224588 F\n0.083865 0.664206 0.275412 F\n0.416135 0.691547 0.580340 F\n0.680231 0.191064 0.208039 F\n0.819769 0.027808 0.510833 F\n0.016975 0.308936 0.989167 F\n0.483025 0.472192 0.291961 F\n0.319769 0.808936 0.791961 F\n0.180231 0.972192 0.489167 F\n0.983025 0.691064 0.010833 F\n0.516975 0.527808 0.708039 F\n0.578224 0.352165 0.082588 F\n0.921776 0.004364 0.773941 F\n0.730422 0.147835 0.726059 F\n0.769578 0.495636 0.417412 F\n0.421776 0.647835 0.917412 F\n0.078224 0.995636 0.226059 F\n0.269578 0.852165 0.273941 F\n0.230422 0.504364 0.582588 F\n0.972525 0.393938 0.276285 F\n0.527475 0.803760 0.421412 F\n0.882347 0.106062 0.078588 F\n0.617653 0.696240 0.223715 F\n0.027475 0.606062 0.723715 F\n0.472525 0.196240 0.578588 F\n0.117653 0.893938 0.921412 F\n0.382347 0.303760 0.776285 F\n",
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],
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"density": 2.747267413857982,
"density_atomic": 0.07862951831346122,
"volume": 915.6866472584474,
"volume_molar": 7.6588803914483865,
"formula_full": "Sb4 As4 H24 C8 F32",
"formula_reduced": "SbAsH6(CF4)2",
"formula_anonymous": "ABC2D6E8",
"energy": -360.48879328,
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"updated_at": "2021-11-28T01:34:29.410000Z",
"spacegroup": 73
},
{
"id": "mp-754165",
"created_at": "2022-09-04T14:39:28.482401Z",
"structure_string": "Sc2 Ga2 O6\n1.0\n1.662790 -2.880037 0.000000\n1.662790 2.880037 0.000000\n0.000000 0.000000 11.864690\nSc Ga O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.083555 O\n0.000000 0.000000 0.250000 O\n0.333333 0.666667 0.416445 O\n0.000000 0.000000 0.750000 O\n0.666667 0.333333 0.583555 O\n0.666667 0.333333 0.916445 O\n",
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"density_atomic": 0.08799908119180253,
"volume": 113.6375501262795,
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"formula_full": "Sc2 Ga2 O6",
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{
"id": "mp-849492",
"created_at": "2022-09-04T14:39:28.482350Z",
"structure_string": "Li10 Fe8 P16 O56\n1.0\n9.781871 0.000000 0.000000\n0.027553 9.833309 0.000000\n2.262401 0.004437 10.891561\nLi Fe P O\n10 8 16 56\ndirect\n0.087630 0.889060 0.974966 Li\n0.409740 0.389006 0.025018 Li\n0.387135 0.793708 0.453600 Li\n0.610005 0.203166 0.540217 Li\n0.589967 0.603749 0.967552 Li\n0.857277 0.410214 0.045320 Li\n0.644292 0.908460 0.952079 Li\n0.909212 0.105719 0.031874 Li\n0.874301 0.438470 0.509288 Li\n0.885134 0.720345 0.455407 Li\n0.209241 0.083583 0.334493 Fe\n0.248823 0.798580 0.179064 Fe\n0.251307 0.293547 0.822829 Fe\n0.289774 0.576822 0.668905 Fe\n0.700425 0.423129 0.322662 Fe\n0.753858 0.715492 0.174158 Fe\n0.746892 0.216303 0.823488 Fe\n0.793591 0.929431 0.671262 Fe\n0.021571 0.549123 0.250089 P\n0.119530 0.289007 0.117565 P\n0.059603 0.075212 0.763566 P\n0.124037 0.856704 0.574334 P\n0.375280 0.354910 0.427643 P\n0.438550 0.572989 0.237596 P\n0.526306 0.947016 0.241434 P\n0.379742 0.788321 0.883164 P\n0.615716 0.205959 0.116356 P\n0.472545 0.051790 0.753619 P\n0.561138 0.424071 0.757102 P\n0.622715 0.648400 0.575676 P\n0.878594 0.144746 0.426574 P\n0.937651 0.924501 0.242939 P\n0.882627 0.708992 0.881938 P\n0.974661 0.448204 0.758660 P\n0.003168 0.567725 0.386497 O\n0.031291 0.150385 0.435160 O\n0.091422 0.918954 0.265311 O\n0.110703 0.412474 0.214571 O\n0.106184 0.659899 0.169851 O\n0.179768 0.172953 0.181404 O\n0.222723 0.338123 0.998597 O\n0.021521 0.738884 0.909920 O\n0.128734 0.940512 0.696449 O\n0.057587 0.058015 0.898409 O\n0.130466 0.465518 0.777102 O\n0.190609 0.719387 0.594056 O\n0.155168 0.195344 0.713853 O\n0.214950 0.928574 0.465007 O\n0.295014 0.437009 0.534272 O\n0.346541 0.695530 0.292624 O\n0.315850 0.217084 0.405349 O\n0.369188 0.964223 0.222747 O\n0.370448 0.438683 0.303163 O\n0.437650 0.560895 0.103144 O\n0.476359 0.238935 0.091446 O\n0.274331 0.834436 0.002632 O\n0.321786 0.671383 0.818335 O\n0.387110 0.911912 0.787289 O\n0.407470 0.415330 0.735525 O\n0.392412 0.157834 0.844303 O\n0.470501 0.660843 0.562007 O\n0.534401 0.900872 0.367494 O\n0.476773 0.080578 0.621767 O\n0.533392 0.342086 0.430839 O\n0.608213 0.862155 0.134261 O\n0.587942 0.581918 0.267425 O\n0.597491 0.096246 0.226536 O\n0.690776 0.326788 0.168202 O\n0.719870 0.143369 0.004564 O\n0.521702 0.766318 0.910844 O\n0.568356 0.427769 0.890988 O\n0.619277 0.568378 0.702925 O\n0.622212 0.027474 0.785222 O\n0.695070 0.782233 0.592631 O\n0.655720 0.312408 0.688737 O\n0.715717 0.562565 0.474331 O\n0.783787 0.071655 0.533483 O\n0.849257 0.806395 0.305912 O\n0.814410 0.286059 0.407906 O\n0.875520 0.526431 0.211731 O\n0.931256 0.932004 0.109233 O\n0.871090 0.063897 0.302230 O\n0.976841 0.266805 0.091083 O\n0.777487 0.646113 0.993652 O\n0.809544 0.829725 0.828375 O\n0.893021 0.362701 0.865347 O\n0.902353 0.598040 0.773151 O\n0.911387 0.084257 0.732340 O\n0.969063 0.845194 0.566056 O\n0.964802 0.403825 0.633276 O\n",
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"formula_full": "Li10 Fe8 P16 O56",
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},
{
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"created_at": "2022-09-04T14:39:28.481426Z",
"structure_string": "V4 Se4 O26\n1.0\n3.433682 10.341989 0.000000\n-3.433682 10.341989 0.000000\n0.000000 5.794475 9.330062\nV Se O\n4 4 26\ndirect\n0.607338 0.043156 0.706773 V\n0.956844 0.392662 0.793227 V\n0.392662 0.956844 0.293227 V\n0.043156 0.607338 0.206773 V\n0.088458 0.583614 0.786199 Se\n0.416386 0.911542 0.713801 Se\n0.911542 0.416386 0.213801 Se\n0.583614 0.088458 0.286199 Se\n0.212541 0.636093 0.639485 O\n0.363907 0.787459 0.860515 O\n0.787459 0.363907 0.360515 O\n0.636093 0.212541 0.139485 O\n0.478084 0.965824 0.791326 O\n0.034176 0.521916 0.708674 O\n0.521916 0.034176 0.208674 O\n0.965824 0.478084 0.291326 O\n0.833969 0.848955 0.790812 O\n0.151045 0.166031 0.709188 O\n0.166031 0.151045 0.209188 O\n0.848955 0.833969 0.290812 O\n0.796480 0.210151 0.646949 O\n0.789849 0.203520 0.853051 O\n0.203520 0.789849 0.353051 O\n0.210151 0.796480 0.146949 O\n0.429413 0.283103 0.748688 O\n0.716897 0.570587 0.751312 O\n0.570587 0.716897 0.251312 O\n0.283103 0.429413 0.248688 O\n0.667687 0.055275 0.535116 O\n0.944725 0.332313 0.964884 O\n0.332313 0.944725 0.464884 O\n0.055275 0.667687 0.035116 O\n0.890101 0.109899 0.750000 O\n0.109899 0.890101 0.250000 O\n",
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"formula_full": "V4 Se4 O26",
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