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{
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{
"id": "mp-1228814",
"created_at": "2022-09-04T14:46:23.416207Z",
"structure_string": "Ca8 Sc1 Fe7 Si20 O60\n1.0\n6.720857 0.000000 0.000000\n-0.629044 11.884417 0.000000\n-1.003020 -3.589805 14.575324\nCa Sc Fe Si O\n8 1 7 20 60\ndirect\n0.161578 0.954958 0.892835 Ca\n0.158411 0.951273 0.392037 Ca\n0.838096 0.044322 0.607786 Ca\n0.838392 0.044862 0.105047 Ca\n0.293044 0.521269 0.614654 Ca\n0.294006 0.518801 0.114848 Ca\n0.705667 0.481672 0.885720 Ca\n0.706219 0.481548 0.385358 Ca\n0.190057 0.228548 0.523719 Sc\n0.065899 0.650486 0.796209 Fe\n0.065086 0.650333 0.295534 Fe\n0.935179 0.350167 0.705695 Fe\n0.933232 0.348934 0.203499 Fe\n0.189749 0.230389 0.024274 Fe\n0.810214 0.769865 0.975994 Fe\n0.810467 0.770563 0.476098 Fe\n0.115349 0.835651 0.661362 Si\n0.115100 0.836418 0.160679 Si\n0.885188 0.163581 0.839271 Si\n0.881571 0.161599 0.336572 Si\n0.211400 0.443048 0.903362 Si\n0.211291 0.446157 0.401907 Si\n0.789820 0.557620 0.597347 Si\n0.788724 0.557065 0.097053 Si\n0.345730 0.051082 0.645045 Si\n0.345861 0.054091 0.143706 Si\n0.654358 0.946065 0.856440 Si\n0.650483 0.945882 0.356332 Si\n0.313470 0.711800 0.990318 Si\n0.314468 0.713219 0.490135 Si\n0.692925 0.289239 0.509934 Si\n0.686316 0.288452 0.009406 Si\n0.424595 0.313746 0.733253 Si\n0.423365 0.313708 0.232108 Si\n0.576533 0.686498 0.768036 Si\n0.575552 0.686351 0.267813 Si\n0.354691 0.623761 0.773977 O\n0.354051 0.623032 0.273682 O\n0.646814 0.376288 0.727453 O\n0.644935 0.376999 0.226172 O\n0.062134 0.787771 0.750861 O\n0.063376 0.788894 0.250685 O\n0.936880 0.210689 0.749084 O\n0.932438 0.209778 0.246856 O\n0.124748 0.743508 0.926568 O\n0.124892 0.744132 0.426321 O\n0.879725 0.258089 0.574678 O\n0.875015 0.256632 0.073040 O\n0.482365 0.237086 0.527987 O\n0.473061 0.237982 0.027009 O\n0.526645 0.762553 0.972825 O\n0.527308 0.764942 0.473335 O\n0.150116 0.382385 0.983782 O\n0.147867 0.386398 0.482083 O\n0.849109 0.618882 0.516905 O\n0.848741 0.618166 0.016703 O\n0.078504 0.146252 0.904173 O\n0.076538 0.142312 0.398867 O\n0.923243 0.854059 0.596272 O\n0.921660 0.853997 0.095960 O\n0.531199 0.990879 0.602575 O\n0.529695 0.993316 0.099862 O\n0.470678 0.007158 0.900248 O\n0.466826 0.005916 0.401054 O\n0.255284 0.739200 0.598353 O\n0.255145 0.739590 0.098502 O\n0.744550 0.260272 0.901219 O\n0.748108 0.260572 0.401300 O\n0.414466 0.175468 0.721694 O\n0.416397 0.176014 0.222509 O\n0.583592 0.824294 0.777816 O\n0.580420 0.823939 0.277603 O\n0.239401 0.349759 0.668893 O\n0.236508 0.346872 0.166634 O\n0.762952 0.652944 0.833414 O\n0.762406 0.653395 0.333360 O\n0.224139 0.966489 0.702932 O\n0.222448 0.967997 0.199714 O\n0.778032 0.031821 0.800211 O\n0.768980 0.031471 0.298579 O\n0.384968 0.377725 0.842374 O\n0.383240 0.378820 0.340897 O\n0.615981 0.621567 0.659038 O\n0.615654 0.621567 0.158919 O\n0.031030 0.469246 0.832605 O\n0.030944 0.471610 0.330891 O\n0.969680 0.531405 0.668305 O\n0.969348 0.531016 0.167555 O\n0.172705 0.077713 0.569940 O\n0.173689 0.085349 0.069627 O\n0.826840 0.915030 0.930483 O\n0.824956 0.915154 0.429780 O\n0.327022 0.567105 0.965054 O\n0.330910 0.568891 0.463612 O\n0.676322 0.433437 0.534873 O\n0.673233 0.433148 0.034908 O\n",
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"elements": [
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"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Sc-Si",
"density": 3.2494829614421112,
"density_atomic": 0.08246135721949084,
"volume": 1164.181663230121,
"volume_molar": 7.302985256440318,
"formula_full": "Ca8 Sc1 Fe7 Si20 O60",
"formula_reduced": "Ca8ScFe7(SiO3)20",
"formula_anonymous": "AB7C8D20E60",
"energy": -777.2927600999999,
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"updated_at": "2021-11-28T01:37:31.244000Z",
"spacegroup": 1
},
{
"id": "mp-755288",
"created_at": "2022-09-04T14:46:23.423463Z",
"structure_string": "Li1 Fe1 Cu1 S2\n1.0\n1.903730 -3.297357 0.000000\n1.903730 3.297357 0.000000\n0.000000 0.000000 6.257958\nLi Fe Cu S\n1 1 1 2\ndirect\n0.333333 0.666667 0.012363 Li\n0.666667 0.333333 0.622400 Fe\n0.000000 0.000000 0.362714 Cu\n0.666667 0.333333 0.247168 S\n0.000000 0.000000 0.755355 S\n",
"nsites": 5,
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"elements": [
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"Cu",
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],
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"density_atomic": 0.06364086013213613,
"volume": 78.56587716788567,
"volume_molar": 9.462695424757554,
"formula_full": "Li1 Fe1 Cu1 S2",
"formula_reduced": "LiFeCuS2",
"formula_anonymous": "ABCD2",
"energy": -26.41612713,
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"updated_at": "2021-11-28T01:37:36.170000Z",
"spacegroup": 156
},
{
"id": "mp-1227081",
"created_at": "2022-09-04T14:46:23.437602Z",
"structure_string": "Ca1 Th1 V2 O8\n1.0\n-3.680449 3.680449 3.248222\n3.680449 -3.680449 3.248222\n3.680449 3.680449 -3.248222\nCa Th V O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Th\n0.750000 0.250000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.925547 0.604403 0.678856 O\n0.481776 0.667118 0.814658 O\n0.852460 0.667118 0.185342 O\n0.925547 0.246691 0.321144 O\n0.332882 0.147540 0.814658 O\n0.753309 0.074453 0.678856 O\n0.395597 0.074453 0.321144 O\n0.332882 0.518224 0.185342 O\n",
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"elements": [
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"Th",
"V",
"O"
],
"chemical_system": "Ca-O-Th-V",
"density": 4.73631464328157,
"density_atomic": 0.06818266043603205,
"volume": 175.99782588797953,
"volume_molar": 8.832364007928206,
"formula_full": "Ca1 Th1 V2 O8",
"formula_reduced": "CaThV2O8",
"formula_anonymous": "ABC2D8",
"energy": -105.1695329,
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"updated_at": "2021-11-28T01:37:38.008000Z",
"spacegroup": 119
},
{
"id": "mp-626735",
"created_at": "2022-09-04T14:46:23.446729Z",
"structure_string": "Ba2 H8 O6\n1.0\n4.176213 0.000000 0.000000\n0.076872 6.439045 0.000000\n0.076499 2.389463 6.798832\nBa H O\n2 8 6\ndirect\n0.748847 0.134892 0.717987 Ba\n0.251153 0.865108 0.282013 Ba\n0.248164 0.350703 0.937435 H\n0.751836 0.649297 0.062565 H\n0.249907 0.767493 0.832258 H\n0.750093 0.232507 0.167742 H\n0.440626 0.315083 0.338798 H\n0.056337 0.319421 0.338208 H\n0.949321 0.659714 0.658901 H\n0.559374 0.684917 0.661202 H\n0.248051 0.389256 0.378609 O\n0.756223 0.598186 0.613853 O\n0.242579 0.200376 0.936128 O\n0.757421 0.799624 0.063872 O\n0.266992 0.818879 0.688848 O\n0.750587 0.171102 0.306521 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.4397109964069665,
"density_atomic": 0.08751481350879764,
"volume": 182.82619088700406,
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"formula_full": "Ba2 H8 O6",
"formula_reduced": "BaH4O3",
"formula_anonymous": "AB3C4",
"energy": -88.8786144,
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"updated_at": "2021-11-28T01:37:33.797000Z",
"spacegroup": 1
},
{
"id": "mp-11160",
"created_at": "2022-09-04T14:46:23.450281Z",
"structure_string": "Sm4 Sb4 Ir4\n1.0\n4.572033 0.000000 0.000000\n0.000000 7.327761 0.000000\n0.000000 0.000000 7.989529\nSm Sb Ir\n4 4 4\ndirect\n0.750000 0.487277 0.807250 Sm\n0.250000 0.012723 0.307250 Sm\n0.750000 0.987277 0.692750 Sm\n0.250000 0.512723 0.192750 Sm\n0.250000 0.677384 0.587519 Sb\n0.250000 0.177384 0.912481 Sb\n0.750000 0.322616 0.412481 Sb\n0.750000 0.822616 0.087519 Sb\n0.250000 0.794945 0.910771 Ir\n0.250000 0.294945 0.589229 Ir\n0.750000 0.705055 0.410771 Ir\n0.750000 0.205055 0.089229 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ir"
],
"chemical_system": "Ir-Sb-Sm",
"density": 11.522336386979319,
"density_atomic": 0.04483110217176665,
"volume": 267.671313411457,
"volume_molar": 13.432952723148915,
"formula_full": "Sm4 Sb4 Ir4",
"formula_reduced": "SmSbIr",
"formula_anonymous": "ABC",
"energy": -81.37832143,
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"updated_at": "2021-11-28T01:37:33.820000Z",
"spacegroup": 62
},
{
"id": "mp-15171",
"created_at": "2022-09-04T14:46:23.455165Z",
"structure_string": "K16 Mg8 Si8 O32\n1.0\n5.538216 0.000000 0.000000\n0.000000 11.113102 0.000000\n0.000000 0.000000 15.782072\nK Mg Si O\n16 8 8 32\ndirect\n0.051432 0.235063 0.686032 K\n0.948568 0.764937 0.186032 K\n0.948568 0.735063 0.686032 K\n0.051432 0.264937 0.186032 K\n0.004602 0.490143 0.561821 K\n0.995398 0.509857 0.061821 K\n0.995398 0.990143 0.561821 K\n0.004602 0.009857 0.061821 K\n0.456885 0.760524 0.316407 K\n0.543115 0.239476 0.816407 K\n0.543115 0.260524 0.316407 K\n0.456885 0.739476 0.816407 K\n0.493633 0.508214 0.438709 K\n0.506367 0.491786 0.938709 K\n0.506367 0.008214 0.438709 K\n0.493633 0.991786 0.938709 K\n0.991668 0.990369 0.811251 Mg\n0.008332 0.009631 0.311251 Mg\n0.008332 0.490369 0.811251 Mg\n0.991668 0.509631 0.311251 Mg\n0.531460 0.260804 0.063666 Mg\n0.468540 0.739196 0.563666 Mg\n0.468540 0.760804 0.063666 Mg\n0.531460 0.239196 0.563666 Mg\n0.509065 0.007686 0.188928 Si\n0.490935 0.992314 0.688928 Si\n0.490935 0.507686 0.188928 Si\n0.509065 0.492314 0.688928 Si\n0.973431 0.735185 0.935542 Si\n0.026569 0.264815 0.435542 Si\n0.026569 0.235185 0.935542 Si\n0.973431 0.764815 0.435542 Si\n0.221073 0.512218 0.713228 O\n0.778927 0.487782 0.213228 O\n0.778927 0.012218 0.713228 O\n0.221073 0.987782 0.213228 O\n0.560914 0.352063 0.658225 O\n0.439086 0.647937 0.158225 O\n0.439086 0.852063 0.658225 O\n0.560914 0.147937 0.158225 O\n0.418645 0.084931 0.610683 O\n0.581355 0.915069 0.110683 O\n0.581355 0.584931 0.610683 O\n0.418645 0.415069 0.110683 O\n0.840280 0.207293 0.506931 O\n0.159720 0.792707 0.006931 O\n0.159720 0.707293 0.506931 O\n0.706806 0.709357 0.979101 O\n0.324824 0.478772 0.273891 O\n0.675176 0.521228 0.773891 O\n0.675176 0.978772 0.273891 O\n0.324824 0.021228 0.773891 O\n0.943667 0.673614 0.353503 O\n0.056333 0.326386 0.853503 O\n0.056333 0.173614 0.353503 O\n0.943667 0.826386 0.853503 O\n0.086890 0.894622 0.402084 O\n0.913110 0.105378 0.902084 O\n0.913110 0.394622 0.402084 O\n0.086890 0.605378 0.902084 O\n0.706806 0.790643 0.479101 O\n0.293194 0.209357 0.979101 O\n0.293194 0.290643 0.479101 O\n0.840280 0.292707 0.006931 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 2.6612064218018303,
"density_atomic": 0.0658886733398663,
"volume": 971.3353867344671,
"volume_molar": 9.139872537631247,
"formula_full": "K16 Mg8 Si8 O32",
"formula_reduced": "K2MgSiO4",
"formula_anonymous": "ABC2D4",
"energy": -410.94767015,
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"updated_at": "2021-11-28T01:37:30.910000Z",
"spacegroup": 29
},
{
"id": "mp-756781",
"created_at": "2022-09-04T14:46:23.457646Z",
"structure_string": "Sr3 Li2 Nb4 O13\n1.0\n-2.026072 2.026072 17.399042\n2.026072 -2.026072 17.399042\n2.026072 2.026072 -17.399042\nSr Li Nb O\n3 2 4 13\ndirect\n0.377054 0.377054 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.622946 0.622946 0.000000 Sr\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.059079 0.059079 0.000000 Nb\n0.179304 0.179304 0.000000 Nb\n0.820696 0.820696 0.000000 Nb\n0.940921 0.940921 0.000000 Nb\n0.000000 0.000000 0.000000 O\n0.117102 0.117102 0.000000 O\n0.557915 0.057915 0.500000 O\n0.233852 0.233852 0.000000 O\n0.672696 0.172696 0.500000 O\n0.942085 0.442085 0.500000 O\n0.827304 0.327304 0.500000 O\n0.766148 0.766148 0.000000 O\n0.882898 0.882898 0.000000 O\n0.172696 0.672696 0.500000 O\n0.327304 0.827304 0.500000 O\n0.442085 0.942085 0.500000 O\n0.057915 0.557915 0.500000 O\n",
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"formula_full": "Sr3 Li2 Nb4 O13",
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{
"id": "mp-1201912",
"created_at": "2022-09-04T14:46:23.458381Z",
"structure_string": "Ce8 Th4 S20\n1.0\n7.551406 0.000000 0.000000\n0.000000 8.249616 0.000000\n0.000000 0.000000 12.071047\nCe Th S\n8 4 20\ndirect\n0.521184 0.500528 0.322258 Ce\n0.978816 0.999472 0.822258 Ce\n0.478816 0.000528 0.677742 Ce\n0.021184 0.499472 0.177742 Ce\n0.478816 0.499472 0.677742 Ce\n0.021184 0.000528 0.177742 Ce\n0.521184 0.999472 0.322258 Ce\n0.978816 0.500528 0.822258 Ce\n0.075547 0.750000 0.490627 Th\n0.424453 0.750000 0.990627 Th\n0.924453 0.250000 0.509373 Th\n0.575547 0.250000 0.009373 Th\n0.835188 0.956872 0.599313 S\n0.664812 0.543128 0.099313 S\n0.164812 0.456872 0.400687 S\n0.335188 0.043128 0.900687 S\n0.164812 0.043128 0.400687 S\n0.335188 0.456872 0.900687 S\n0.835188 0.543128 0.599313 S\n0.664812 0.956872 0.099313 S\n0.827977 0.750000 0.311836 S\n0.672023 0.750000 0.811836 S\n0.172023 0.250000 0.688164 S\n0.327977 0.250000 0.188164 S\n0.459495 0.750000 0.498560 S\n0.040505 0.750000 0.998560 S\n0.540505 0.250000 0.501440 S\n0.959495 0.250000 0.001440 S\n0.198717 0.750000 0.716988 S\n0.301283 0.750000 0.216988 S\n0.801283 0.250000 0.283012 S\n0.698717 0.250000 0.783012 S\n",
"nsites": 32,
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"elements": [
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],
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"density": 5.940955054855062,
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"volume": 751.9803552255075,
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"formula_full": "Ce8 Th4 S20",
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"energy": -234.60114604,
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