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{
"id": "mp-555861",
"created_at": "2022-09-04T14:41:02.785241Z",
"structure_string": "Na8 Th4 P8 O32\n1.0\n10.968098 3.560291 0.000000\n-10.968098 3.560291 0.000000\n0.000000 3.348671 8.641467\nNa Th P O\n8 4 8 32\ndirect\n0.708519 0.088296 0.454888 Na\n0.312175 0.438265 0.992968 Na\n0.911704 0.291481 0.045112 Na\n0.561735 0.687825 0.507032 Na\n0.687825 0.561735 0.007032 Na\n0.088296 0.708519 0.954888 Na\n0.291481 0.911704 0.545112 Na\n0.438265 0.312175 0.492968 Na\n0.928201 0.071799 0.750000 Th\n0.071799 0.928201 0.250000 Th\n0.296234 0.703766 0.250000 Th\n0.703766 0.296234 0.750000 Th\n0.117439 0.249679 0.380336 P\n0.750321 0.882561 0.119664 P\n0.882561 0.750321 0.619664 P\n0.128546 0.507007 0.647628 P\n0.871454 0.492993 0.352372 P\n0.507007 0.128546 0.147628 P\n0.249679 0.117439 0.880336 P\n0.492993 0.871454 0.852372 P\n0.759512 0.658608 0.505094 O\n0.207219 0.183883 0.771518 O\n0.118106 0.953224 0.514185 O\n0.450271 0.944318 0.750252 O\n0.421730 0.160806 0.243803 O\n0.046776 0.881894 0.985815 O\n0.330424 0.707859 0.506147 O\n0.401590 0.157314 0.776552 O\n0.160806 0.421730 0.743803 O\n0.058116 0.667067 0.410271 O\n0.341392 0.240488 0.994906 O\n0.240488 0.341392 0.494906 O\n0.598410 0.842686 0.223448 O\n0.549729 0.055682 0.249748 O\n0.881894 0.046776 0.485815 O\n0.332933 0.941884 0.089729 O\n0.669576 0.292141 0.493853 O\n0.667067 0.058116 0.910271 O\n0.839194 0.578270 0.256197 O\n0.578270 0.839194 0.756197 O\n0.292141 0.669576 0.993853 O\n0.944318 0.450271 0.250252 O\n0.941884 0.332933 0.589729 O\n0.157314 0.401590 0.276552 O\n0.707859 0.330424 0.006147 O\n0.953224 0.118106 0.014185 O\n0.183883 0.207219 0.271518 O\n0.055682 0.549729 0.749748 O\n0.816117 0.792781 0.728482 O\n0.658608 0.759512 0.005094 O\n0.842686 0.598410 0.723448 O\n0.792781 0.816117 0.228482 O\n",
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],
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"formula_full": "Na8 Th4 P8 O32",
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"updated_at": "2021-11-28T01:34:58.577000Z",
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},
{
"id": "mp-2592",
"created_at": "2022-09-04T14:40:28.134453Z",
"structure_string": "Si2 Mo1\n1.0\n-1.610188 1.610188 3.934521\n1.610188 -1.610188 3.934521\n1.610188 1.610188 -3.934521\nSi Mo\n2 1\ndirect\n0.664840 0.664840 0.000000 Si\n0.335160 0.335160 0.000000 Si\n0.000000 0.000000 0.000000 Mo\n",
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"elements": [
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"density": 6.190200108190454,
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"volume": 40.80421529917708,
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"formula_full": "Si2 Mo1",
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"updated_at": "2021-11-28T01:34:58.576000Z",
"spacegroup": 139
},
{
"id": "mp-1228158",
"created_at": "2022-09-04T14:40:29.101996Z",
"structure_string": "Al5 S8\n1.0\n0.000000 4.971947 4.971947\n4.971947 0.000000 4.971947\n4.971947 4.971947 0.000000\nAl S\n5 8\ndirect\n0.633303 0.633303 0.100091 Al\n0.633303 0.100091 0.633303 Al\n0.100091 0.633303 0.633303 Al\n0.633303 0.633303 0.633303 Al\n0.250000 0.250000 0.250000 Al\n0.870899 0.870899 0.387302 S\n0.870899 0.387302 0.870899 S\n0.387302 0.870899 0.870899 S\n0.870899 0.870899 0.870899 S\n0.383702 0.383702 0.848894 S\n0.383702 0.848894 0.383702 S\n0.848894 0.383702 0.383702 S\n0.383702 0.383702 0.383702 S\n",
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"formula_full": "Al5 S8",
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},
{
"id": "mp-1188856",
"created_at": "2022-09-04T14:40:55.029696Z",
"structure_string": "V10 Si4 B2\n1.0\n-3.030668 3.030668 5.392279\n3.030668 -3.030668 5.392279\n3.030668 3.030668 -5.392279\nV Si B\n10 4 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.009145 0.509145 0.835681 V\n0.673464 0.173464 0.164319 V\n0.509145 0.673464 0.500000 V\n0.173464 0.009145 0.500000 V\n0.990855 0.490855 0.164319 V\n0.326536 0.826536 0.835681 V\n0.490855 0.326536 0.500000 V\n0.826536 0.990855 0.500000 V\n0.633326 0.133326 0.766652 Si\n0.366674 0.866674 0.233348 Si\n0.133326 0.366674 0.500000 Si\n0.866674 0.633326 0.500000 Si\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n",
"nsites": 16,
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"elements": [
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"Si",
"B"
],
"chemical_system": "B-Si-V",
"density": 5.392708009997531,
"density_atomic": 0.08076271491611012,
"volume": 198.11122021615452,
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"formula_full": "V10 Si4 B2",
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"formula_anonymous": "AB2C5",
"energy": -131.88960135000002,
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"spacegroup": 140
},
{
"id": "mp-780096",
"created_at": "2022-09-04T14:40:20.747801Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n-5.300626 0.000000 0.000000\n-0.015492 -9.110398 0.000000\n2.004055 1.867868 10.194278\nLi Mn B O\n4 8 8 24\ndirect\n0.990733 0.617188 0.167829 Li\n0.260475 0.134827 0.333718 Li\n0.739525 0.865173 0.666282 Li\n0.009267 0.382812 0.832171 Li\n0.972854 0.254768 0.126408 Mn\n0.476336 0.760205 0.124174 Mn\n0.772480 0.986693 0.372225 Mn\n0.276141 0.497493 0.376658 Mn\n0.723859 0.502507 0.623342 Mn\n0.227520 0.013307 0.627775 Mn\n0.523664 0.239795 0.875826 Mn\n0.027146 0.745232 0.873592 Mn\n0.992074 0.927936 0.130479 B\n0.486707 0.435784 0.125270 B\n0.763042 0.313119 0.375021 B\n0.258986 0.822478 0.369348 B\n0.741014 0.177522 0.630652 B\n0.236958 0.686881 0.624979 B\n0.513293 0.564216 0.874730 B\n0.007926 0.072064 0.869521 B\n0.571809 0.296601 0.072300 O\n0.637255 0.560141 0.136637 O\n0.134783 0.054442 0.145763 O\n0.999145 0.310933 0.332828 O\n0.763258 0.923898 0.174899 O\n0.252742 0.442089 0.171463 O\n0.081864 0.786980 0.079731 O\n0.616157 0.188300 0.364580 O\n0.668654 0.451218 0.424973 O\n0.483394 0.822087 0.319342 O\n0.823766 0.036299 0.576903 O\n0.112644 0.696132 0.355068 O\n0.887356 0.303868 0.644932 O\n0.176234 0.963701 0.423097 O\n0.516606 0.177913 0.680658 O\n0.331346 0.548782 0.575027 O\n0.383843 0.811700 0.635420 O\n0.918136 0.213020 0.920269 O\n0.747258 0.557911 0.828537 O\n0.236742 0.076102 0.825101 O\n0.000855 0.689067 0.667172 O\n0.865217 0.945558 0.854237 O\n0.362745 0.439859 0.863363 O\n0.428191 0.703399 0.927700 O\n",
"nsites": 44,
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"elements": [
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"O"
],
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"density": 3.163089361083107,
"density_atomic": 0.08937821791842217,
"volume": 492.2899675641323,
"volume_molar": 6.737816998652361,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
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"energy": -359.2702647,
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"updated_at": "2021-11-28T01:34:58.569000Z",
"spacegroup": 2
},
{
"id": "mp-1245255",
"created_at": "2022-09-04T14:40:55.506426Z",
"structure_string": "Zn40 O40\n1.0\n10.601289 0.888814 0.210320\n0.880075 10.900700 -0.240866\n0.209261 -0.250333 9.466621\nZn O\n40 40\ndirect\n0.768907 0.854700 0.407539 Zn\n0.794096 0.322174 0.798628 Zn\n0.608708 0.637162 0.257860 Zn\n0.293609 0.047938 0.644686 Zn\n0.299186 0.672541 0.188853 Zn\n0.787372 0.486387 0.566650 Zn\n0.991333 0.925988 0.580444 Zn\n0.290342 0.165031 0.375180 Zn\n0.044046 0.199406 0.586347 Zn\n0.044066 0.649283 0.405788 Zn\n0.817574 0.559263 0.981702 Zn\n0.545197 0.499951 0.969997 Zn\n0.249414 0.854995 0.385137 Zn\n0.016506 0.475859 0.694363 Zn\n0.275743 0.404424 0.305365 Zn\n0.494890 0.903131 0.346178 Zn\n0.111166 0.234189 0.110180 Zn\n0.219895 0.299074 0.785868 Zn\n0.226009 0.567029 0.910410 Zn\n0.603020 0.850872 0.043327 Zn\n0.519409 0.696440 0.536139 Zn\n0.011366 0.136077 0.867438 Zn\n0.806306 0.999424 0.960071 Zn\n0.404683 0.750421 0.870273 Zn\n0.341256 0.513631 0.615990 Zn\n0.926785 0.715819 0.090381 Zn\n0.332539 0.015552 0.931079 Zn\n0.830806 0.747396 0.765655 Zn\n0.206155 0.794540 0.695476 Zn\n0.748685 0.195834 0.503022 Zn\n0.998908 0.901626 0.251157 Zn\n0.662922 0.948845 0.670135 Zn\n0.581180 0.397741 0.426294 Zn\n0.372610 0.275670 0.024799 Zn\n0.784296 0.296663 0.119810 Zn\n0.046226 0.494560 0.097917 Zn\n0.538970 0.237275 0.759552 Zn\n0.128586 0.889038 0.002642 Zn\n0.979660 0.367669 0.360959 Zn\n0.580519 0.136943 0.235977 Zn\n0.673317 0.367429 0.639461 O\n0.628159 0.119775 0.629081 O\n0.422599 0.874977 0.016264 O\n0.604093 0.842909 0.509848 O\n0.814346 0.032388 0.393890 O\n0.991287 0.309537 0.780255 O\n0.179613 0.835451 0.197348 O\n0.481693 0.355036 0.904683 O\n0.845231 0.573303 0.767116 O\n0.146258 0.741660 0.875508 O\n0.228098 0.214645 0.585891 O\n0.676086 0.267230 0.289559 O\n0.399400 0.430700 0.441427 O\n0.723402 0.421099 0.976702 O\n0.945969 0.358753 0.157465 O\n0.071262 0.039203 0.689902 O\n0.423670 0.645014 0.691821 O\n0.650956 0.558167 0.430941 O\n0.430284 0.728489 0.331095 O\n0.135541 0.777425 0.511014 O\n0.329690 0.901773 0.744977 O\n0.334412 0.994990 0.428408 O\n0.935334 0.891437 0.053109 O\n0.141054 0.072938 0.004776 O\n0.379832 0.606147 0.003555 O\n0.967754 0.517034 0.496649 O\n0.828297 0.167893 0.945880 O\n0.405829 0.217284 0.215005 O\n0.911069 0.754897 0.299957 O\n0.155618 0.282713 0.303079 O\n0.169521 0.559496 0.246232 O\n0.896454 0.282059 0.501258 O\n0.190644 0.371190 0.998419 O\n0.957106 0.023683 0.402937 O\n0.197521 0.480371 0.731000 O\n0.621447 0.958670 0.218616 O\n0.844424 0.850783 0.612136 O\n0.706789 0.887057 0.869377 O\n0.656620 0.668381 0.071797 O\n0.362431 0.164029 0.840990 O\n",
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{
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"structure_string": "Nd2 Fe1 Si2 Ru1\n1.0\n4.165570 0.000000 0.000000\n0.000000 4.165570 0.000000\n0.000000 0.000000 6.952249\nNd Fe Si Ru\n2 1 2 1\ndirect\n0.500000 0.000000 0.318209 Nd\n0.000000 0.500000 0.681791 Nd\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.829129 Si\n0.000000 0.500000 0.170871 Si\n0.500000 0.500000 0.000000 Ru\n",
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{
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"structure_string": "Sr2 Nd1 Fe1 O6\n1.0\n0.000000 -4.152573 -4.152573\n4.152573 0.000000 -4.152573\n4.152573 -4.152573 0.000000\nSr Nd Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 -0.000000 Fe\n0.773165 0.226835 0.226835 O\n0.226835 0.773165 0.773165 O\n0.773165 0.226835 0.773165 O\n0.226835 0.773165 0.226835 O\n0.773165 0.773165 0.226835 O\n0.226835 0.226835 0.773165 O\n",
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{
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{
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"created_at": "2022-09-04T14:40:16.849342Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.892570 4.990773 0.000000\n-2.892570 4.990773 0.000000\n0.000000 1.570978 4.796469\nLi Mn Co O\n5 1 2 8\ndirect\n0.749894 0.749894 0.501876 Li\n0.255174 0.744826 0.500000 Li\n0.744826 0.255174 0.500000 Li\n0.250106 0.250106 0.498124 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.640729 0.640729 0.219998 O\n0.111680 0.638503 0.217876 O\n0.638503 0.111680 0.217876 O\n0.114924 0.114924 0.245471 O\n0.885076 0.885076 0.754529 O\n0.361497 0.888320 0.782124 O\n0.888320 0.361497 0.782124 O\n0.359271 0.359271 0.780002 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.022946802016162,
"density_atomic": 0.115535819861829,
"volume": 138.48519029972383,
"volume_molar": 5.212358182252021,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -102.19067655,
"energy_per_atom": -6.386917284375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.75067655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.562000Z",
"spacegroup": 12
},
{
"id": "mp-755001",
"created_at": "2022-09-04T14:40:27.956611Z",
"structure_string": "Er4 Te2 O12\n1.0\n4.969901 0.000000 0.000000\n0.000000 4.969901 0.000000\n0.000000 0.000000 10.019581\nEr Te O\n4 2 12\ndirect\n0.500000 0.500000 0.334578 Er\n0.500000 0.500000 0.665422 Er\n0.000000 0.000000 0.165422 Er\n0.000000 0.000000 0.834578 Er\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.683950 0.683950 0.147249 O\n0.683950 0.683950 0.852751 O\n0.720464 0.720464 0.500000 O\n0.779536 0.220464 0.000000 O\n0.816050 0.183950 0.352751 O\n0.816050 0.183950 0.647249 O\n0.183950 0.816050 0.352751 O\n0.183950 0.816050 0.647249 O\n0.220464 0.779536 0.000000 O\n0.279536 0.279536 0.500000 O\n0.316050 0.316050 0.147249 O\n0.316050 0.316050 0.852751 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Te",
"O"
],
"chemical_system": "Er-O-Te",
"density": 7.489576914482563,
"density_atomic": 0.07273232474328291,
"volume": 247.48280855222305,
"volume_molar": 8.279868382120105,
"formula_full": "Er4 Te2 O12",
"formula_reduced": "Er2TeO6",
"formula_anonymous": "AB2C6",
"energy": -137.63914159,
"energy_per_atom": -7.646618977222222,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -129.39514159,
"band_gap": 2.4523,
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"is_magnetic": false,
"total_magnetization": 0.0013299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.562000Z",
"spacegroup": 136
},
{
"id": "mp-1220294",
"created_at": "2022-09-04T14:40:54.228543Z",
"structure_string": "Nd2 Sn4 Pd1\n1.0\n0.000000 0.000000 4.539394\n4.497139 0.000000 0.000000\n2.248570 9.134085 0.000000\nNd Sn Pd\n2 4 1\ndirect\n0.250000 0.895212 0.209575 Nd\n0.750000 0.103735 0.792531 Nd\n0.250000 0.540233 0.919535 Sn\n0.750000 0.439006 0.121989 Sn\n0.250000 0.262962 0.474075 Sn\n0.750000 0.761232 0.477536 Sn\n0.250000 0.682620 0.634760 Pd\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Sn",
"Pd"
],
"chemical_system": "Nd-Pd-Sn",
"density": 7.745354495134095,
"density_atomic": 0.03754039178809018,
"volume": 186.46582165455112,
"volume_molar": 16.041763213325183,
"formula_full": "Nd2 Sn4 Pd1",
"formula_reduced": "Nd2Sn4Pd",
"formula_anonymous": "AB2C4",
"energy": -35.52762993,
"energy_per_atom": -5.075375704285714,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -35.52762993,
"band_gap": 0.0,
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"total_magnetization": 0.0001583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.559000Z",
"spacegroup": 38
}
]
}