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{
"count": 146323,
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"results": [
{
"id": "mp-1207313",
"created_at": "2022-09-04T14:47:55.208033Z",
"structure_string": "Mg1 Cl6\n1.0\n5.095411 -7.892621 0.000000\n5.095411 7.892621 0.000000\n0.000000 0.000000 47.406835\nMg Cl\n1 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.249982 Cl\n0.000000 0.000000 0.750018 Cl\n0.252564 0.008747 0.000000 Cl\n0.747436 0.991253 0.000000 Cl\n0.008747 0.252564 0.000000 Cl\n0.991253 0.747436 0.000000 Cl\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 0.10322102367978526,
"density_atomic": 0.0018358052760451221,
"volume": 3813.040572080776,
"volume_molar": 328.0381006951623,
"formula_full": "Mg1 Cl6",
"formula_reduced": "MgCl6",
"formula_anonymous": "AB6",
"energy": -15.824322319999998,
"energy_per_atom": -2.260617474285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -12.14032232,
"band_gap": 0.0670999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.918164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.247000Z",
"spacegroup": 65
},
{
"id": "mp-1205290",
"created_at": "2022-09-04T14:46:59.423611Z",
"structure_string": "Zn216 Ru36\n1.0\n15.625550 0.000000 0.000000\n0.000000 15.625550 0.000000\n0.000000 0.000000 15.625550\nZn Ru\n216 36\ndirect\n0.113881 0.452543 0.474951 Zn\n0.386119 0.547457 0.974951 Zn\n0.886119 0.952543 0.025049 Zn\n0.613881 0.047457 0.525049 Zn\n0.452543 0.474951 0.113881 Zn\n0.547457 0.974951 0.386119 Zn\n0.952543 0.025049 0.886119 Zn\n0.047457 0.525049 0.613881 Zn\n0.474951 0.113881 0.452543 Zn\n0.974951 0.386119 0.547457 Zn\n0.025049 0.886119 0.952543 Zn\n0.525049 0.613881 0.047457 Zn\n0.636119 0.275049 0.297457 Zn\n0.363881 0.775049 0.202543 Zn\n0.863881 0.724951 0.797457 Zn\n0.136119 0.224951 0.702543 Zn\n0.297457 0.636119 0.275049 Zn\n0.202543 0.363881 0.775049 Zn\n0.797457 0.863881 0.724951 Zn\n0.702543 0.136119 0.224951 Zn\n0.275049 0.297457 0.636119 Zn\n0.775049 0.202543 0.363881 Zn\n0.724951 0.797457 0.863881 Zn\n0.224951 0.702543 0.136119 Zn\n0.148634 0.036823 0.686905 Zn\n0.351367 0.963177 0.186905 Zn\n0.851367 0.536823 0.813095 Zn\n0.648633 0.463177 0.313095 Zn\n0.036823 0.686905 0.148634 Zn\n0.963177 0.186905 0.351367 Zn\n0.536823 0.813095 0.851367 Zn\n0.463177 0.313095 0.648633 Zn\n0.686905 0.148634 0.036823 Zn\n0.186905 0.351367 0.963177 Zn\n0.813095 0.851367 0.536823 Zn\n0.313095 0.648633 0.463177 Zn\n0.601367 0.063095 0.713177 Zn\n0.398633 0.563095 0.786823 Zn\n0.898633 0.936905 0.213177 Zn\n0.101366 0.436905 0.286823 Zn\n0.713177 0.601367 0.063095 Zn\n0.786823 0.398633 0.563095 Zn\n0.213177 0.898633 0.936905 Zn\n0.286823 0.101366 0.436905 Zn\n0.063095 0.713177 0.601367 Zn\n0.563095 0.786823 0.398633 Zn\n0.936905 0.213177 0.898633 Zn\n0.436905 0.286823 0.101366 Zn\n0.210005 0.330759 0.350963 Zn\n0.289995 0.669241 0.850963 Zn\n0.789995 0.830759 0.149037 Zn\n0.710005 0.169241 0.649037 Zn\n0.330759 0.350963 0.210005 Zn\n0.669241 0.850963 0.289995 Zn\n0.830759 0.149037 0.789995 Zn\n0.169241 0.649037 0.710005 Zn\n0.350963 0.210005 0.330759 Zn\n0.850963 0.289995 0.669241 Zn\n0.149037 0.789995 0.830759 Zn\n0.649037 0.710005 0.169241 Zn\n0.539995 0.399037 0.419241 Zn\n0.460005 0.899037 0.080759 Zn\n0.960005 0.600963 0.919241 Zn\n0.039995 0.100963 0.580759 Zn\n0.419241 0.539995 0.399037 Zn\n0.080759 0.460005 0.899037 Zn\n0.919241 0.960005 0.600963 Zn\n0.580759 0.039995 0.100963 Zn\n0.399037 0.419241 0.539995 Zn\n0.899037 0.080759 0.460005 Zn\n0.600963 0.919241 0.960005 Zn\n0.100963 0.580759 0.039995 Zn\n0.287495 0.271338 0.477495 Zn\n0.212505 0.728662 0.977495 Zn\n0.712505 0.771338 0.022505 Zn\n0.787495 0.228662 0.522505 Zn\n0.271338 0.477495 0.287495 Zn\n0.728662 0.977495 0.212505 Zn\n0.771338 0.022505 0.712505 Zn\n0.228662 0.522505 0.787495 Zn\n0.477495 0.287495 0.271338 Zn\n0.977495 0.212505 0.728662 Zn\n0.022505 0.712505 0.771338 Zn\n0.522505 0.787495 0.228662 Zn\n0.462505 0.272505 0.478662 Zn\n0.537495 0.772505 0.021338 Zn\n0.037495 0.727495 0.978662 Zn\n0.962505 0.227495 0.521338 Zn\n0.478662 0.462505 0.272505 Zn\n0.021338 0.537495 0.772505 Zn\n0.978662 0.037495 0.727495 Zn\n0.521338 0.962505 0.227495 Zn\n0.272505 0.478662 0.462505 Zn\n0.772505 0.021338 0.537495 Zn\n0.727495 0.978662 0.037495 Zn\n0.227495 0.521338 0.962505 Zn\n0.289248 0.134464 0.723864 Zn\n0.210752 0.865536 0.223864 Zn\n0.710752 0.634464 0.776136 Zn\n0.789248 0.365536 0.276136 Zn\n0.134464 0.723864 0.289248 Zn\n0.865536 0.223864 0.210752 Zn\n0.634464 0.776136 0.710752 Zn\n0.365536 0.276136 0.789248 Zn\n0.723864 0.289248 0.134464 Zn\n0.223864 0.210752 0.865536 Zn\n0.776136 0.710752 0.634464 Zn\n0.276136 0.789248 0.365536 Zn\n0.460752 0.026136 0.615536 Zn\n0.539248 0.526136 0.884464 Zn\n0.039248 0.973864 0.115536 Zn\n0.960752 0.473864 0.384464 Zn\n0.615536 0.460752 0.026136 Zn\n0.884464 0.539248 0.526136 Zn\n0.115536 0.039248 0.973864 Zn\n0.384464 0.960752 0.473864 Zn\n0.026136 0.615536 0.460752 Zn\n0.526136 0.884464 0.539248 Zn\n0.973864 0.115536 0.039248 Zn\n0.473864 0.384464 0.960752 Zn\n0.147865 0.740023 0.463195 Zn\n0.352135 0.259977 0.963195 Zn\n0.852135 0.240023 0.036805 Zn\n0.647865 0.759977 0.536805 Zn\n0.740023 0.463195 0.147865 Zn\n0.259977 0.963195 0.352135 Zn\n0.240023 0.036805 0.852135 Zn\n0.759977 0.536805 0.647865 Zn\n0.463195 0.147865 0.740023 Zn\n0.963195 0.352135 0.259977 Zn\n0.036805 0.852135 0.240023 Zn\n0.536805 0.647865 0.759977 Zn\n0.602135 0.286805 0.009977 Zn\n0.397865 0.786805 0.490023 Zn\n0.897865 0.713195 0.509977 Zn\n0.102135 0.213195 0.990023 Zn\n0.009977 0.602135 0.286805 Zn\n0.490023 0.397865 0.786805 Zn\n0.509977 0.897865 0.713195 Zn\n0.990023 0.102135 0.213195 Zn\n0.286805 0.009977 0.602135 Zn\n0.786805 0.490023 0.397865 Zn\n0.713195 0.509977 0.897865 Zn\n0.213195 0.990023 0.102135 Zn\n0.134588 0.013605 0.474597 Zn\n0.365412 0.986395 0.974597 Zn\n0.865412 0.513605 0.025403 Zn\n0.634588 0.486395 0.525403 Zn\n0.013605 0.474597 0.134588 Zn\n0.986395 0.974597 0.365412 Zn\n0.513605 0.025403 0.865412 Zn\n0.486395 0.525403 0.634588 Zn\n0.474597 0.134588 0.013605 Zn\n0.974597 0.365412 0.986395 Zn\n0.025403 0.865412 0.513605 Zn\n0.525403 0.634588 0.486395 Zn\n0.615412 0.275403 0.736395 Zn\n0.384588 0.775403 0.763605 Zn\n0.884588 0.724597 0.236395 Zn\n0.115412 0.224597 0.263605 Zn\n0.736395 0.615412 0.275403 Zn\n0.763605 0.384588 0.775403 Zn\n0.236395 0.884588 0.724597 Zn\n0.263605 0.115412 0.224597 Zn\n0.275403 0.736395 0.615412 Zn\n0.775403 0.763605 0.384588 Zn\n0.724597 0.236395 0.884588 Zn\n0.224597 0.263605 0.115412 Zn\n0.819014 0.930986 0.375000 Zn\n0.680986 0.069014 0.875000 Zn\n0.180986 0.430986 0.125000 Zn\n0.319014 0.569014 0.625000 Zn\n0.930986 0.375000 0.819014 Zn\n0.069014 0.875000 0.680986 Zn\n0.430986 0.125000 0.180986 Zn\n0.569014 0.625000 0.319014 Zn\n0.375000 0.819014 0.930986 Zn\n0.875000 0.680986 0.069014 Zn\n0.125000 0.180986 0.430986 Zn\n0.625000 0.319014 0.569014 Zn\n0.701532 0.048468 0.375000 Zn\n0.798468 0.951532 0.875000 Zn\n0.298468 0.548468 0.125000 Zn\n0.201532 0.451532 0.625000 Zn\n0.048468 0.375000 0.701532 Zn\n0.951532 0.875000 0.798468 Zn\n0.548468 0.125000 0.298468 Zn\n0.451532 0.625000 0.201532 Zn\n0.375000 0.701532 0.048468 Zn\n0.875000 0.798468 0.951532 Zn\n0.125000 0.298468 0.548468 Zn\n0.625000 0.201532 0.451532 Zn\n0.974561 0.775439 0.375000 Zn\n0.525439 0.224561 0.875000 Zn\n0.025439 0.275439 0.125000 Zn\n0.474561 0.724561 0.625000 Zn\n0.775439 0.375000 0.974561 Zn\n0.224561 0.875000 0.525439 Zn\n0.275439 0.125000 0.025439 Zn\n0.724561 0.625000 0.474561 Zn\n0.375000 0.974561 0.775439 Zn\n0.875000 0.525439 0.224561 Zn\n0.125000 0.025439 0.275439 Zn\n0.625000 0.474561 0.724561 Zn\n0.167360 0.582640 0.375000 Zn\n0.332640 0.417360 0.875000 Zn\n0.832640 0.082640 0.125000 Zn\n0.667360 0.917360 0.625000 Zn\n0.582640 0.375000 0.167360 Zn\n0.417360 0.875000 0.332640 Zn\n0.082640 0.125000 0.832640 Zn\n0.917360 0.625000 0.667360 Zn\n0.375000 0.167360 0.582640 Zn\n0.875000 0.332640 0.417360 Zn\n0.125000 0.832640 0.082640 Zn\n0.625000 0.667360 0.917360 Zn\n0.209579 0.150331 0.575548 Ru\n0.290421 0.849669 0.075548 Ru\n0.790421 0.650331 0.924452 Ru\n0.709579 0.349669 0.424452 Ru\n0.150331 0.575548 0.209579 Ru\n0.849669 0.075548 0.290421 Ru\n0.650331 0.924452 0.790421 Ru\n0.349669 0.424452 0.709579 Ru\n0.575548 0.209579 0.150331 Ru\n0.075548 0.290421 0.849669 Ru\n0.924452 0.790421 0.650331 Ru\n0.424452 0.709579 0.349669 Ru\n0.540421 0.174452 0.599669 Ru\n0.459579 0.674452 0.900331 Ru\n0.959579 0.825548 0.099669 Ru\n0.040421 0.325548 0.400331 Ru\n0.599669 0.540421 0.174452 Ru\n0.900331 0.459579 0.674452 Ru\n0.099669 0.959579 0.825548 Ru\n0.400331 0.040421 0.325548 Ru\n0.174452 0.599669 0.540421 Ru\n0.674452 0.900331 0.459579 Ru\n0.825548 0.099669 0.959579 Ru\n0.325548 0.400331 0.040421 Ru\n0.126769 0.873231 0.373231 Ru\n0.373231 0.126769 0.873231 Ru\n0.873231 0.373231 0.126769 Ru\n0.626769 0.626769 0.626769 Ru\n0.623231 0.376769 0.876769 Ru\n0.376769 0.876769 0.623231 Ru\n0.876769 0.623231 0.376769 Ru\n0.123231 0.123231 0.123231 Ru\n0.875000 0.125000 0.625000 Ru\n0.625000 0.875000 0.125000 Ru\n0.125000 0.625000 0.875000 Ru\n0.375000 0.375000 0.375000 Ru\n",
"nsites": 252,
"nelements": 2,
"elements": [
"Zn",
"Ru"
],
"chemical_system": "Ru-Zn",
"density": 7.733105527542855,
"density_atomic": 0.06605331252466642,
"volume": 3815.100111836104,
"volume_molar": 9.117091224987604,
"formula_full": "Zn216 Ru36",
"formula_reduced": "Zn6Ru",
"formula_anonymous": "AB6",
"energy": -642.24384941,
"energy_per_atom": -2.5485867040079366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.24384941,
"band_gap": 0.0111000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0319146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.523000Z",
"spacegroup": 213
},
{
"id": "mp-1195463",
"created_at": "2022-09-04T14:48:27.710816Z",
"structure_string": "U4 Si24 H216 C72 N12 F4\n1.0\n9.056076 0.000000 -1.245167\n0.000000 19.049815 0.000000\n-0.059980 0.000000 22.131135\nU Si H C N F\n4 24 216 72 12 4\ndirect\n0.255347 0.240719 0.100247 U\n0.744653 0.740719 0.399753 U\n0.744653 0.759281 0.899753 U\n0.255347 0.259281 0.600247 U\n0.106490 0.381341 0.168762 Si\n0.893510 0.881341 0.331238 Si\n0.893510 0.618659 0.831238 Si\n0.106490 0.118659 0.668762 Si\n0.282454 0.422209 0.066703 Si\n0.717546 0.922209 0.433297 Si\n0.717546 0.577791 0.933297 Si\n0.282454 0.077791 0.566703 Si\n0.992368 0.201531 0.974429 Si\n0.007632 0.701531 0.525571 Si\n0.007632 0.798469 0.025571 Si\n0.992368 0.298469 0.474429 Si\n0.298943 0.140793 0.969997 Si\n0.701057 0.640793 0.530003 Si\n0.701057 0.859207 0.030003 Si\n0.298943 0.359207 0.469997 Si\n0.247490 0.100933 0.198197 Si\n0.752510 0.600933 0.301803 Si\n0.752510 0.899067 0.801803 Si\n0.247490 0.399067 0.698197 Si\n0.525903 0.189673 0.224899 Si\n0.474097 0.689673 0.275101 Si\n0.474097 0.810327 0.775101 Si\n0.525903 0.310327 0.724899 Si\n0.171060 0.271500 0.232230 H\n0.828940 0.771500 0.267770 H\n0.828940 0.728500 0.767770 H\n0.171060 0.228500 0.732230 H\n0.004092 0.310838 0.246832 H\n0.995908 0.810838 0.253168 H\n0.995908 0.689162 0.753168 H\n0.004092 0.189162 0.746832 H\n0.003308 0.259099 0.181337 H\n0.996692 0.759099 0.318663 H\n0.996692 0.740901 0.818663 H\n0.003308 0.240901 0.681337 H\n0.227352 0.494833 0.208167 H\n0.772648 0.994833 0.291833 H\n0.772648 0.505167 0.791833 H\n0.227352 0.005167 0.708167 H\n0.134762 0.452800 0.263189 H\n0.865238 0.952800 0.236811 H\n0.865238 0.547200 0.736811 H\n0.134762 0.047200 0.763189 H\n0.310994 0.422184 0.249688 H\n0.689006 0.922184 0.250312 H\n0.689006 0.577816 0.750312 H\n0.310994 0.077816 0.749688 H\n0.852222 0.387116 0.108006 H\n0.147778 0.887116 0.391994 H\n0.147778 0.612884 0.891994 H\n0.852222 0.112884 0.608006 H\n0.858429 0.425411 0.181187 H\n0.141571 0.925411 0.318813 H\n0.141571 0.574589 0.818813 H\n0.858429 0.074589 0.681187 H\n0.924482 0.473001 0.121885 H\n0.075518 0.973001 0.378115 H\n0.075518 0.526999 0.878115 H\n0.924482 0.026999 0.621885 H\n0.196282 0.536693 0.109470 H\n0.803718 0.036693 0.390530 H\n0.803718 0.463307 0.890530 H\n0.196282 0.963307 0.609470 H\n0.238642 0.544292 0.034271 H\n0.761358 0.044292 0.465729 H\n0.761358 0.455708 0.965729 H\n0.238642 0.955708 0.534271 H\n0.067097 0.507721 0.047050 H\n0.932903 0.007721 0.452950 H\n0.932903 0.492279 0.952950 H\n0.067097 0.992279 0.547050 H\n0.147369 0.384844 0.965530 H\n0.852631 0.884844 0.534470 H\n0.852631 0.615156 0.034470 H\n0.147369 0.115156 0.465530 H\n0.314226 0.429046 0.957153 H\n0.685774 0.929046 0.542847 H\n0.685774 0.570954 0.042847 H\n0.314226 0.070954 0.457153 H\n0.319448 0.340137 0.980758 H\n0.680552 0.840137 0.519242 H\n0.680552 0.659863 0.019242 H\n0.319448 0.159863 0.480758 H\n0.552496 0.394177 0.090217 H\n0.447504 0.894177 0.409783 H\n0.447504 0.605823 0.909783 H\n0.552496 0.105823 0.590217 H\n0.522550 0.482726 0.066192 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{
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"updated_at": "2021-11-28T01:34:56.798000Z",
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},
{
"id": "mp-3974",
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"structure_string": "Ba60 B48 O132\n1.0\n9.738237 0.000000 0.000000\n0.000000 16.924484 0.000000\n0.000000 0.000000 23.203220\nB O Ba\n48 132 60\ndirect\n0.123820 0.991614 0.158000 B\n0.623820 0.508386 0.842000 B\n0.876180 0.491614 0.342000 B\n0.376180 0.008386 0.658000 B\n0.058971 0.690600 0.491373 B\n0.558971 0.809400 0.508627 B\n0.941029 0.190600 0.008627 B\n0.441029 0.309400 0.991373 B\n0.075498 0.305100 0.507698 B\n0.575498 0.194900 0.492302 B\n0.924502 0.805100 0.992302 B\n0.424502 0.694900 0.007698 B\n0.136411 0.007257 0.840466 B\n0.636411 0.492743 0.159534 B\n0.863589 0.507257 0.659534 B\n0.363589 0.992743 0.340466 B\n0.109945 0.004607 0.515087 B\n0.609945 0.495393 0.484913 B\n0.890055 0.504607 0.984913 B\n0.390055 0.995393 0.015087 B\n0.225529 0.576316 0.761391 B\n0.725529 0.923684 0.238609 B\n0.774471 0.076316 0.738609 B\n0.274471 0.423684 0.261391 B\n0.067455 0.325226 0.151199 B\n0.567455 0.174774 0.848801 B\n0.932545 0.825226 0.348801 B\n0.432545 0.674774 0.651199 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O\n0.054217 0.399153 0.119334 O\n0.554217 0.100847 0.880666 O\n0.945783 0.899153 0.380666 O\n0.445783 0.600847 0.619334 O\n0.084271 0.761981 0.831593 O\n0.584271 0.738019 0.168407 O\n0.915729 0.261981 0.668407 O\n0.415729 0.238019 0.331593 O\n0.183567 0.281318 0.148378 O\n0.683567 0.218682 0.851622 O\n0.816433 0.781318 0.351622 O\n0.316433 0.718682 0.648378 O\n0.214231 0.048962 0.493493 O\n0.714231 0.451038 0.506507 O\n0.785769 0.548962 0.006507 O\n0.285769 0.951038 0.993493 O\n0.048093 0.806174 0.319028 O\n0.548093 0.693826 0.680972 O\n0.951907 0.306174 0.180972 O\n0.451907 0.193826 0.819028 O\n0.224266 0.192879 0.249471 Ba\n0.724266 0.307121 0.750529 Ba\n0.775734 0.692879 0.250529 Ba\n0.275734 0.807121 0.749471 Ba\n0.392277 0.344099 0.537983 Ba\n0.892277 0.155901 0.462017 Ba\n0.607723 0.844099 0.962017 Ba\n0.107723 0.655901 0.037983 Ba\n0.307237 0.149929 0.415417 Ba\n0.807237 0.350071 0.584583 Ba\n0.692763 0.649929 0.084583 Ba\n0.192763 0.850071 0.915417 Ba\n0.590533 0.145098 0.630496 Ba\n0.090533 0.354902 0.369504 Ba\n0.409467 0.645098 0.869504 Ba\n0.909467 0.854902 0.130496 Ba\n0.560965 0.512800 0.297744 Ba\n0.060965 0.987200 0.702256 Ba\n0.439035 0.012800 0.202256 Ba\n0.939035 0.487200 0.797744 Ba\n0.715282 0.346649 0.415435 Ba\n0.215282 0.153351 0.584565 Ba\n0.284718 0.846649 0.084565 Ba\n0.784718 0.653351 0.915435 Ba\n0.538681 0.005120 0.497982 Ba\n0.038681 0.494880 0.502018 Ba\n0.461319 0.505120 0.002018 Ba\n0.961319 0.994880 0.997982 Ba\n0.643105 0.100797 0.333290 Ba\n0.143105 0.399203 0.666710 Ba\n0.356895 0.600797 0.166710 Ba\n0.856895 0.899203 0.833290 Ba\n0.744711 0.297766 0.250063 Ba\n0.244711 0.202234 0.749937 Ba\n0.255289 0.797766 0.249937 Ba\n0.755289 0.702234 0.750063 Ba\n0.210539 0.149052 0.083190 Ba\n0.710539 0.350948 0.916810 Ba\n0.789461 0.649052 0.416810 Ba\n0.289461 0.850948 0.583190 Ba\n0.076034 0.651744 0.629625 Ba\n0.576034 0.848256 0.370375 Ba\n0.923966 0.151744 0.870375 Ba\n0.423966 0.348256 0.129625 Ba\n0.119111 0.340365 0.966165 Ba\n0.619111 0.159635 0.033835 Ba\n0.880889 0.840365 0.533835 Ba\n0.380889 0.659635 0.466165 Ba\n0.147880 0.603017 0.333204 Ba\n0.647880 0.896983 0.666796 Ba\n0.852120 0.103017 0.166796 Ba\n0.352120 0.396983 0.833204 Ba\n0.204006 0.846148 0.417926 Ba\n0.704006 0.653852 0.582074 Ba\n0.795994 0.346148 0.082073 Ba\n0.295994 0.153852 0.917926 Ba\n0.051017 0.996899 0.293739 Ba\n0.551017 0.503101 0.706261 Ba\n0.948983 0.496899 0.206261 Ba\n0.448983 0.003101 0.793739 Ba\n",
"nsites": 240,
"nelements": 3,
"elements": [
"B",
"O",
"Ba"
],
"chemical_system": "B-Ba-O",
"density": 4.720123230830723,
"density_atomic": 0.06275772727026842,
"volume": 3824.2302651660943,
"volume_molar": 9.595855398117646,
"formula_full": "Ba60 B48 O132",
"formula_reduced": "Ba5B4O11",
"formula_anonymous": "A4B5C11",
"energy": -1845.07210683,
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"band_gap": 3.7917,
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"total_magnetization": 0.0007404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.116000Z",
"spacegroup": 19
},
{
"id": "mp-15380",
"created_at": "2022-09-04T14:41:26.862477Z",
"structure_string": "Sb36 Se16 F156\n1.0\n13.739167 0.000000 0.000000\n0.000000 15.970288 -0.618092\n0.000000 0.018832 17.443680\nF Se Sb\n156 16 36\ndirect\n0.478813 0.932883 0.969387 F\n0.978813 0.067117 0.530613 F\n0.521187 0.067117 0.030613 F\n0.021187 0.932883 0.469387 F\n0.671385 0.991386 0.949386 F\n0.171385 0.008614 0.550614 F\n0.328615 0.008614 0.050614 F\n0.828615 0.991386 0.449386 F\n0.517931 0.565532 0.969859 F\n0.017931 0.434468 0.530141 F\n0.482069 0.434468 0.030141 F\n0.982069 0.565532 0.469859 F\n0.321866 0.505618 0.966079 F\n0.821866 0.494382 0.533921 F\n0.678134 0.494382 0.033921 F\n0.178134 0.505618 0.466079 F\n0.564156 0.909872 0.832937 F\n0.064156 0.090128 0.667063 F\n0.435844 0.090128 0.167063 F\n0.935844 0.909872 0.332937 F\n0.555936 0.823842 0.693328 F\n0.055936 0.176158 0.806672 F\n0.444064 0.176158 0.306672 F\n0.944064 0.823842 0.193328 F\n0.490651 0.748734 0.822713 F\n0.990651 0.251266 0.677287 F\n0.509349 0.251266 0.177287 F\n0.009349 0.748734 0.322713 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Se\n0.515537 0.930519 0.565574 Se\n0.015537 0.069481 0.934426 Se\n0.484463 0.069481 0.434426 Se\n0.984463 0.930519 0.065574 Se\n0.595515 0.514263 0.445106 Se\n0.095515 0.485737 0.054894 Se\n0.404485 0.485737 0.554894 Se\n0.904485 0.514263 0.945106 Se\n0.467764 0.596968 0.489268 Se\n0.967764 0.403032 0.010732 Se\n0.532236 0.403032 0.510732 Se\n0.032236 0.596968 0.989268 Se\n0.548409 0.030831 0.910898 Sb\n0.048409 0.969169 0.589102 Sb\n0.451591 0.969169 0.089102 Sb\n0.951591 0.030831 0.410898 Sb\n0.437751 0.465012 0.915855 Sb\n0.937751 0.534988 0.584145 Sb\n0.562249 0.534988 0.084145 Sb\n0.062249 0.465012 0.415855 Sb\n0.623801 0.802787 0.787468 Sb\n0.123801 0.197213 0.712532 Sb\n0.376199 0.197213 0.212532 Sb\n0.876199 0.802787 0.287468 Sb\n0.352372 0.688002 0.793628 Sb\n0.852372 0.311998 0.706372 Sb\n0.647628 0.311998 0.206372 Sb\n0.147628 0.688002 0.293628 Sb\n0.186473 0.467297 0.755480 Sb\n0.686473 0.532703 0.744520 Sb\n0.813527 0.532703 0.244520 Sb\n0.313527 0.467297 0.255480 Sb\n0.774652 0.031163 0.731496 Sb\n0.274652 0.968837 0.768504 Sb\n0.225348 0.968837 0.268504 Sb\n0.725348 0.031163 0.231496 Sb\n0.709393 0.267114 0.939422 Sb\n0.209393 0.732886 0.560578 Sb\n0.290607 0.732886 0.060578 Sb\n0.790607 0.267114 0.439422 Sb\n0.287097 0.235157 0.952535 Sb\n0.787097 0.764843 0.547465 Sb\n0.712903 0.764843 0.047465 Sb\n0.212903 0.235157 0.452535 Sb\n0.978113 0.758256 0.809343 Sb\n0.478113 0.241744 0.690657 Sb\n0.021887 0.241744 0.190657 Sb\n0.521887 0.758256 0.309343 Sb\n",
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{
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{
"id": "mp-1016078",
"created_at": "2022-09-04T14:44:19.006018Z",
"structure_string": "Cr24 N48\n1.0\n-9.860133 9.860133 9.860133\n9.860133 -9.860133 9.860133\n9.860133 9.860133 -9.860133\nCr N\n24 48\ndirect\n0.272278 0.575108 0.697170 Cr\n0.302830 0.727722 0.424892 Cr\n0.424892 0.697170 0.122062 Cr\n0.697170 0.424892 0.122062 Cr\n0.575108 0.272278 0.697170 Cr\n0.727722 0.302830 0.424892 Cr\n0.122062 0.424892 0.697170 Cr\n0.697170 0.272278 0.575108 Cr\n0.424892 0.302830 0.727722 Cr\n0.697170 0.575108 0.272278 Cr\n0.424892 0.727722 0.302830 Cr\n0.122062 0.697170 0.424892 Cr\n0.727722 0.424892 0.302830 Cr\n0.697170 0.122062 0.424892 Cr\n0.575108 0.697170 0.272278 Cr\n0.302830 0.424892 0.727722 Cr\n0.424892 0.122062 0.697170 Cr\n0.272278 0.697170 0.575108 Cr\n0.877938 0.575108 0.302830 Cr\n0.302830 0.877938 0.575108 Cr\n0.575108 0.302830 0.877938 Cr\n0.302830 0.575108 0.877938 Cr\n0.575108 0.877938 0.302830 Cr\n0.877938 0.302830 0.575108 Cr\n0.821370 0.500000 0.178630 N\n0.678630 0.178630 0.357259 N\n0.500000 0.321370 0.678630 N\n0.321370 0.500000 0.678630 N\n0.500000 0.821370 0.178630 N\n0.178630 0.678630 0.357259 N\n0.678630 0.500000 0.321370 N\n0.178630 0.821370 0.500000 N\n0.357259 0.678630 0.178630 N\n0.178630 0.500000 0.821370 N\n0.357259 0.178630 0.678630 N\n0.678630 0.321370 0.500000 N\n0.178630 0.357259 0.678630 N\n0.321370 0.678630 0.500000 N\n0.500000 0.178630 0.821370 N\n0.678630 0.357259 0.178630 N\n0.500000 0.678630 0.321370 N\n0.821370 0.178630 0.500000 N\n0.321370 0.642741 0.821370 N\n0.821370 0.321370 0.642741 N\n0.642741 0.821370 0.321370 N\n0.821370 0.642741 0.321370 N\n0.642741 0.321370 0.821370 N\n0.321370 0.821370 0.642741 N\n0.149929 0.500000 0.649929 N\n0.350071 0.850071 0.500000 N\n0.500000 0.649929 0.149929 N\n0.649929 0.500000 0.149929 N\n0.500000 0.149929 0.649929 N\n0.850071 0.350071 0.500000 N\n0.649929 0.149929 0.500000 N\n0.500000 0.350071 0.850071 N\n0.500000 0.850071 0.350071 N\n0.149929 0.649929 0.500000 N\n0.850071 0.500000 0.350071 N\n0.350071 0.500000 0.850071 N\n0.354202 0.645798 0.000000 N\n0.291596 0.645798 0.645798 N\n0.354202 0.708404 0.354202 N\n0.708404 0.354202 0.354202 N\n0.645798 0.354202 0.000000 N\n0.645798 0.291596 0.645798 N\n0.354202 0.354202 0.708404 N\n0.000000 0.354202 0.645798 N\n0.000000 0.645798 0.354202 N\n0.645798 0.645798 0.291596 N\n0.645798 0.000000 0.354202 N\n0.354202 0.000000 0.645798 N\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 0.8315599896226561,
"density_atomic": 0.018776912652706312,
"volume": 3834.496188574571,
"volume_molar": 32.07204971011052,
"formula_full": "Cr24 N48",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -625.9397769899999,
"energy_per_atom": -8.69360801375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.61177699,
"band_gap": 0.415,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.435000Z",
"spacegroup": 229
},
{
"id": "mp-1097633",
"created_at": "2022-09-04T14:43:23.559708Z",
"structure_string": "Cs2 K1 Rb1\n1.0\n-8.415320 9.573233 11.904341\n8.415320 -9.573233 11.904341\n8.415320 9.573233 -11.904341\nCs K Rb\n2 1 1\ndirect\n0.750383 0.000000 0.750383 Cs\n0.249617 0.000000 0.249617 Cs\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Rb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"K",
"Rb"
],
"chemical_system": "Cs-K-Rb",
"density": 0.16898132440069383,
"density_atomic": 0.0010427144138082775,
"volume": 3836.1414659944217,
"volume_molar": 577.544597087279,
"formula_full": "Cs2 K1 Rb1",
"formula_reduced": "Cs2KRb",
"formula_anonymous": "ABC2",
"energy": -1.91478787,
"energy_per_atom": -0.4786969675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.91478787,
"band_gap": 0.2482000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.9991212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.213000Z",
"spacegroup": 71
}
]
}