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{
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{
"id": "mp-1271755",
"created_at": "2022-09-04T14:48:07.994061Z",
"structure_string": "V4 O8\n1.0\n2.995491 -0.000072 0.614397\n1.497324 7.046278 0.308509\n0.084762 0.001380 7.195549\nV O\n4 8\ndirect\n0.157283 0.505275 0.180183 V\n0.842717 0.494726 0.819815 V\n0.662894 0.179679 0.494727 V\n0.337106 0.820326 0.505274 V\n0.834379 0.698252 0.632824 O\n0.467329 0.367315 0.697907 O\n0.532670 0.632685 0.302094 O\n0.165622 0.301751 0.367173 O\n0.158713 0.047864 0.634774 O\n0.793096 0.365660 0.048146 O\n0.841292 0.952131 0.365225 O\n0.206901 0.634339 0.951861 O\n",
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"spacegroup": 87
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{
"id": "mp-1227927",
"created_at": "2022-09-04T14:48:07.995917Z",
"structure_string": "Ca4 Al8 Si16 O56\n1.0\n6.944877 9.698165 0.000000\n-6.944877 9.698165 0.000000\n0.000000 9.511436 9.853104\nCa Al Si O\n4 8 16 56\ndirect\n0.263208 0.258700 0.607061 Ca\n0.741300 0.736792 0.892939 Ca\n0.736792 0.741300 0.392939 Ca\n0.258700 0.263208 0.107061 Ca\n0.261460 0.585364 0.463301 Al\n0.414636 0.738540 0.036699 Al\n0.738540 0.414636 0.536699 Al\n0.585364 0.261460 0.963301 Al\n0.259204 0.932042 0.771191 Al\n0.067958 0.740796 0.728809 Al\n0.740796 0.067958 0.228809 Al\n0.932042 0.259204 0.271191 Al\n0.792069 0.551330 0.237867 Si\n0.448670 0.207931 0.262133 Si\n0.207931 0.448670 0.762133 Si\n0.551330 0.792069 0.737867 Si\n0.453905 0.273429 0.803648 Si\n0.726571 0.546095 0.696352 Si\n0.546095 0.726571 0.196352 Si\n0.273429 0.453905 0.303648 Si\n0.721119 0.966007 0.075247 Si\n0.033993 0.278881 0.424753 Si\n0.278881 0.033993 0.924753 Si\n0.966007 0.721119 0.575247 Si\n0.035536 0.211184 0.032299 Si\n0.788816 0.964464 0.467701 Si\n0.964464 0.788816 0.967701 Si\n0.211184 0.035536 0.532299 Si\n0.309362 0.878392 0.011068 O\n0.121608 0.690638 0.488932 O\n0.690638 0.121608 0.988932 O\n0.878392 0.309362 0.511068 O\n0.009452 0.264231 0.725829 O\n0.735769 0.990548 0.774171 O\n0.990548 0.735769 0.274171 O\n0.264231 0.009452 0.225829 O\n0.260263 0.058261 0.803616 O\n0.941739 0.739737 0.696384 O\n0.739737 0.941739 0.196384 O\n0.058261 0.260263 0.303616 O\n0.674055 0.617810 0.192437 O\n0.382190 0.325945 0.307563 O\n0.325945 0.382190 0.807563 O\n0.617810 0.674055 0.692437 O\n0.517982 0.255292 0.499867 O\n0.744708 0.482018 0.000133 O\n0.482018 0.744708 0.500133 O\n0.255292 0.517982 0.999867 O\n0.748109 0.529335 0.576015 O\n0.470665 0.251891 0.923985 O\n0.251891 0.470665 0.423985 O\n0.529335 0.748109 0.076015 O\n0.586012 0.327622 0.656912 O\n0.672378 0.413988 0.843088 O\n0.413988 0.672378 0.343088 O\n0.327622 0.586012 0.156912 O\n0.882389 0.170497 0.104529 O\n0.829503 0.117611 0.395471 O\n0.117611 0.829503 0.895471 O\n0.170497 0.882389 0.604529 O\n0.746726 0.944384 0.382799 O\n0.055616 0.253274 0.117201 O\n0.253274 0.055616 0.617201 O\n0.944384 0.746726 0.882799 O\n0.859899 0.916518 0.975626 O\n0.083482 0.140101 0.524374 O\n0.140101 0.083482 0.024374 O\n0.916518 0.859899 0.475626 O\n0.594251 0.870189 0.150087 O\n0.129811 0.405749 0.349913 O\n0.405749 0.129811 0.849913 O\n0.870189 0.594251 0.650087 O\n0.163722 0.592708 0.756870 O\n0.407292 0.836278 0.743130 O\n0.836278 0.407292 0.243130 O\n0.592708 0.163722 0.256870 O\n0.918420 0.661207 0.123475 O\n0.338793 0.081580 0.376525 O\n0.081580 0.338793 0.876525 O\n0.661207 0.918420 0.623475 O\n0.260838 0.455542 0.619162 O\n0.544458 0.739162 0.880838 O\n0.739162 0.544458 0.380838 O\n0.455542 0.260838 0.119162 O\n",
"nsites": 84,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.1537664581914107,
"density_atomic": 0.06328810564541022,
"volume": 1327.2636168103072,
"volume_molar": 9.515438483402823,
"formula_full": "Ca4 Al8 Si16 O56",
"formula_reduced": "CaAl2(Si2O7)2",
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"energy": -639.69282249,
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"updated_at": "2021-11-28T01:38:30.293000Z",
"spacegroup": 15
},
{
"id": "mp-24510",
"created_at": "2022-09-04T14:48:08.001570Z",
"structure_string": "Ba2 H4 I4 O14\n1.0\n4.110543 6.751100 0.000000\n-4.110543 6.751100 0.000000\n0.000000 6.076402 6.842577\nBa H I O\n2 4 4 14\ndirect\n0.140657 0.859343 0.250000 Ba\n0.859343 0.140657 0.750000 Ba\n0.708402 0.227358 0.362348 H\n0.772642 0.291598 0.137652 H\n0.291598 0.772642 0.637652 H\n0.227358 0.708402 0.862348 H\n0.346405 0.283992 0.193062 I\n0.716008 0.653595 0.306938 I\n0.653595 0.716008 0.806938 I\n0.283992 0.346405 0.693062 I\n0.809169 0.190831 0.250000 O\n0.190831 0.809169 0.750000 O\n0.224221 0.407384 0.500058 O\n0.592616 0.775779 0.999942 O\n0.775779 0.592616 0.499942 O\n0.407384 0.224221 0.000058 O\n0.571943 0.257959 0.586694 O\n0.742041 0.428057 0.913306 O\n0.428057 0.742041 0.413306 O\n0.257959 0.571943 0.086694 O\n0.200165 0.096890 0.865924 O\n0.903110 0.799835 0.634076 O\n0.799835 0.903110 0.134076 O\n0.096890 0.200165 0.365924 O\n",
"nsites": 24,
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"elements": [
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"H",
"I",
"O"
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"chemical_system": "Ba-H-I-O",
"density": 4.417473762515274,
"density_atomic": 0.06319574181662088,
"volume": 379.772423111075,
"volume_molar": 9.529345786421546,
"formula_full": "Ba2 H4 I4 O14",
"formula_reduced": "BaH2I2O7",
"formula_anonymous": "AB2C2D7",
"energy": -127.9564255,
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"updated_at": "2021-11-28T01:38:30.042000Z",
"spacegroup": 15
},
{
"id": "mp-1207279",
"created_at": "2022-09-04T14:48:08.009386Z",
"structure_string": "Yb2 Cl2 F1\n1.0\n5.267235 0.000000 0.000000\n0.000000 5.267235 0.000000\n0.000000 0.000000 12.711411\nYb Cl F\n2 2 1\ndirect\n0.500000 0.500000 0.168880 Yb\n0.500000 0.500000 0.831120 Yb\n0.500000 0.500000 0.639607 Cl\n0.500000 0.500000 0.360393 Cl\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
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"elements": [
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"Cl",
"F"
],
"chemical_system": "Cl-F-Yb",
"density": 2.0528674069743658,
"density_atomic": 0.014177865538250643,
"volume": 352.6623938215831,
"volume_molar": 42.47565152704255,
"formula_full": "Yb2 Cl2 F1",
"formula_reduced": "Yb2Cl2F",
"formula_anonymous": "AB2C2",
"energy": -17.67730512,
"energy_per_atom": -3.535461024,
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"spacegroup": 123
},
{
"id": "mp-885819",
"created_at": "2022-09-04T14:48:08.011814Z",
"structure_string": "Li4 Mn5 Co1 O12\n1.0\n4.460110 2.565323 0.000000\n-4.460110 2.565323 0.000000\n0.000000 0.239524 10.306364\nLi Mn Co O\n4 5 1 12\ndirect\n0.344029 0.839158 0.750636 Li\n0.160842 0.655971 0.249364 Li\n0.839158 0.344029 0.750636 Li\n0.655971 0.160842 0.249364 Li\n0.163787 0.836213 0.500000 Mn\n0.663663 0.336337 0.000000 Mn\n0.336337 0.663663 0.000000 Mn\n0.836213 0.163787 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.358806 0.991380 0.104746 O\n0.008620 0.641194 0.895254 O\n0.482176 0.845504 0.392708 O\n0.845504 0.482176 0.392708 O\n0.154496 0.517824 0.607292 O\n0.823403 0.823403 0.592622 O\n0.517824 0.154496 0.607292 O\n0.991380 0.358806 0.104746 O\n0.645052 0.645052 0.095791 O\n0.641194 0.008620 0.895254 O\n0.354948 0.354948 0.904209 O\n0.176597 0.176597 0.407378 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.896275268827429,
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"volume": 235.84305794447766,
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"formula_full": "Li4 Mn5 Co1 O12",
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"energy": -162.603697,
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"spacegroup": 12
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{
"id": "mp-1213004",
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"structure_string": "Er6 Ru2 I6\n1.0\n0.000000 -4.187900 0.000000\n-8.828796 0.000000 0.743483\n-0.042129 0.000000 -12.175642\nEr Ru I\n6 2 6\ndirect\n0.750000 0.272862 0.606906 Er\n0.250000 0.727138 0.393094 Er\n0.750000 0.881049 0.624074 Er\n0.250000 0.118951 0.375926 Er\n0.750000 0.889024 0.184497 Er\n0.250000 0.110976 0.815503 Er\n0.750000 0.932951 0.405234 Ru\n0.250000 0.067049 0.594766 Ru\n0.750000 0.415687 0.365799 I\n0.250000 0.584313 0.634201 I\n0.750000 0.866560 0.888297 I\n0.250000 0.133440 0.111703 I\n0.750000 0.362098 0.872228 I\n0.250000 0.637902 0.127772 I\n",
"nsites": 14,
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"elements": [
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"density": 7.2537728460164885,
"density_atomic": 0.031089365211854313,
"volume": 450.3147589086775,
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"formula_full": "Er6 Ru2 I6",
"formula_reduced": "Er3RuI3",
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"energy": -71.30587923,
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"spacegroup": 11
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{
"id": "mp-1080388",
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"structure_string": "Pu1 Pt5\n1.0\n-3.772878 -3.772878 0.000000\n-3.772878 0.000000 -3.772878\n0.000000 -3.772878 -3.772878\nPu Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.750000 0.750000 Pt\n0.873710 0.375430 0.375430 Pt\n0.375430 0.873710 0.375430 Pt\n0.375430 0.375430 0.873710 Pt\n0.375430 0.375430 0.375430 Pt\n",
"nsites": 6,
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"elements": [
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"volume": 107.41088176371235,
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"formula_full": "Pu1 Pt5",
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"updated_at": "2021-11-28T01:38:26.226000Z",
"spacegroup": 216
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{
"id": "mp-504307",
"created_at": "2022-09-04T14:48:07.997412Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n3.537621 3.626115 0.000000\n-3.537621 3.626115 0.000000\n0.000000 0.455505 16.788334\nLi Cr P O\n4 4 4 16\ndirect\n0.446597 0.840863 0.441133 Li\n0.840863 0.446597 0.941133 Li\n0.159137 0.553403 0.058867 Li\n0.553403 0.159137 0.558867 Li\n0.659879 0.836709 0.251461 Cr\n0.836709 0.659879 0.751461 Cr\n0.163291 0.340121 0.248539 Cr\n0.340121 0.163291 0.748539 Cr\n0.685978 0.353095 0.134441 P\n0.353095 0.685978 0.634441 P\n0.646905 0.314022 0.365559 P\n0.314022 0.646905 0.865559 P\n0.842743 0.521858 0.196943 O\n0.521858 0.842743 0.696943 O\n0.940646 0.255875 0.345655 O\n0.788488 0.428540 0.051755 O\n0.568439 0.613602 0.353199 O\n0.255875 0.940646 0.845655 O\n0.428540 0.788488 0.551755 O\n0.613602 0.568439 0.853199 O\n0.386398 0.431561 0.146801 O\n0.571460 0.211512 0.448245 O\n0.744125 0.059354 0.154345 O\n0.431561 0.386398 0.646801 O\n0.211512 0.571460 0.948245 O\n0.059354 0.744125 0.654345 O\n0.478142 0.157257 0.303057 O\n0.157257 0.478142 0.803057 O\n",
"nsites": 28,
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"formula_full": "Li4 Cr4 P4 O16",
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{
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},
{
"id": "mp-1201552",
"created_at": "2022-09-04T14:48:08.018143Z",
"structure_string": "Ga8 Cu4 Se16 O48\n1.0\n4.676800 0.000000 0.000000\n0.000000 15.184985 0.000000\n0.000000 7.445747 15.615045\nGa Cu Se O\n8 4 16 48\ndirect\n0.422972 0.272784 0.579331 Ga\n0.922972 0.227216 0.420669 Ga\n0.577028 0.727216 0.420669 Ga\n0.077028 0.772784 0.579331 Ga\n0.403475 0.649848 0.081367 Ga\n0.903475 0.850152 0.918633 Ga\n0.596525 0.350152 0.918633 Ga\n0.096525 0.149848 0.081367 Ga\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.391234 0.400675 0.393530 Se\n0.891234 0.099325 0.606470 Se\n0.608766 0.599325 0.606470 Se\n0.108766 0.900675 0.393530 Se\n0.941459 0.339851 0.678299 Se\n0.441459 0.160149 0.321701 Se\n0.058541 0.660149 0.321701 Se\n0.558541 0.839851 0.678299 Se\n0.870654 0.797477 0.105300 Se\n0.370654 0.702523 0.894700 Se\n0.129346 0.202523 0.894700 Se\n0.629346 0.297477 0.105300 Se\n0.919034 0.485914 0.179246 Se\n0.419034 0.014086 0.820754 Se\n0.080966 0.514086 0.820754 Se\n0.580966 0.985914 0.179246 Se\n0.251731 0.399733 0.488706 O\n0.751731 0.100267 0.511294 O\n0.748269 0.600267 0.511294 O\n0.248269 0.899733 0.488706 O\n0.126059 0.350153 0.357293 O\n0.626059 0.149847 0.642707 O\n0.873941 0.649847 0.642707 O\n0.373941 0.850153 0.357293 O\n0.605267 0.300206 0.458552 O\n0.105267 0.199794 0.541448 O\n0.394733 0.699794 0.541448 O\n0.894733 0.800206 0.458552 O\n0.195401 0.256257 0.677482 O\n0.695401 0.243743 0.322518 O\n0.804599 0.743743 0.322518 O\n0.304599 0.756257 0.677482 O\n0.714974 0.355982 0.593558 O\n0.214974 0.144018 0.406442 O\n0.285026 0.644018 0.406442 O\n0.785026 0.855982 0.593558 O\n0.098325 0.452957 0.624429 O\n0.598325 0.047043 0.375571 O\n0.901675 0.547043 0.375571 O\n0.401675 0.952957 0.624429 O\n0.084159 0.757454 0.042585 O\n0.584159 0.742546 0.957415 O\n0.915841 0.242546 0.957415 O\n0.415841 0.257454 0.042585 O\n0.604277 0.712071 0.143690 O\n0.104277 0.787929 0.856310 O\n0.395723 0.287929 0.856310 O\n0.895723 0.212071 0.143690 O\n0.734712 0.888425 0.008754 O\n0.234712 0.611575 0.991246 O\n0.265288 0.111575 0.991246 O\n0.765288 0.388425 0.008754 O\n0.704614 0.556680 0.092513 O\n0.204614 0.943320 0.907487 O\n0.295386 0.443320 0.907487 O\n0.795386 0.056680 0.092513 O\n0.184446 0.566095 0.181002 O\n0.684446 0.933905 0.818998 O\n0.815554 0.433905 0.818998 O\n0.315554 0.066095 0.181002 O\n0.077302 0.424529 0.126349 O\n0.577302 0.075471 0.873651 O\n0.922698 0.575471 0.873651 O\n0.422698 0.924529 0.126349 O\n",
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{
"id": "mp-1023397",
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"structure_string": "Mg12 Ti2 Al2\n1.0\n4.991917 0.000000 0.000000\n0.000000 6.059555 0.000000\n0.000000 0.000000 10.952071\nMg Ti Al\n12 2 2\ndirect\n0.500000 0.251123 0.418713 Mg\n0.500000 0.748877 0.418713 Mg\n0.000000 0.746140 0.084580 Mg\n0.000000 0.253860 0.084580 Mg\n0.000000 0.000000 0.329052 Mg\n0.000000 0.500000 0.326892 Mg\n0.500000 0.751123 0.918713 Mg\n0.500000 0.248877 0.918713 Mg\n0.000000 0.246140 0.584580 Mg\n0.000000 0.753860 0.584580 Mg\n0.000000 0.500000 0.829052 Mg\n0.000000 0.000000 0.826892 Mg\n0.500000 0.500000 0.170669 Ti\n0.500000 0.000000 0.670669 Ti\n0.500000 0.000000 0.166796 Al\n0.500000 0.500000 0.666796 Al\n",
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{
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]
}