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{
"count": 146323,
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"results": [
{
"id": "mp-1204230",
"created_at": "2022-09-04T14:39:48.728886Z",
"structure_string": "Sr64 Ga32 O112\n1.0\n13.180000 0.000000 -0.157675\n0.000000 15.929532 0.000000\n-0.011654 0.000000 16.000319\nSr Ga O\n64 32 112\ndirect\n0.430606 0.128934 0.329416 Sr\n0.430606 0.871066 0.829416 Sr\n0.446741 0.126888 0.083695 Sr\n0.446741 0.873112 0.583695 Sr\n0.599719 0.988087 0.218245 Sr\n0.599719 0.011913 0.718245 Sr\n0.749331 0.115270 0.082694 Sr\n0.749331 0.884730 0.582694 Sr\n0.758189 0.357495 0.054112 Sr\n0.758189 0.642505 0.554112 Sr\n0.141668 0.109087 0.081145 Sr\n0.141668 0.890913 0.581145 Sr\n0.443186 0.370448 0.332904 Sr\n0.443186 0.629552 0.832904 Sr\n0.102355 0.122928 0.332100 Sr\n0.102355 0.877072 0.832100 Sr\n0.432111 0.384368 0.819853 Sr\n0.432111 0.615632 0.319853 Sr\n0.592646 0.479048 0.202603 Sr\n0.592646 0.520952 0.702603 Sr\n0.084438 0.348821 0.324737 Sr\n0.084438 0.651179 0.824737 Sr\n0.770926 0.620963 0.085923 Sr\n0.770926 0.379037 0.585923 Sr\n0.777932 0.336678 0.333548 Sr\n0.777932 0.663322 0.833548 Sr\n0.937819 0.497390 0.954597 Sr\n0.937819 0.502610 0.454597 Sr\n0.755408 0.402141 0.821788 Sr\n0.755408 0.597859 0.321788 Sr\n0.258590 0.252249 0.942882 Sr\n0.258590 0.747751 0.442882 Sr\n0.749923 0.172505 0.858352 Sr\n0.749923 0.827495 0.358352 Sr\n0.131993 0.370991 0.096773 Sr\n0.131993 0.629009 0.596773 Sr\n0.942651 0.233972 0.153025 Sr\n0.942651 0.766028 0.653025 Sr\n0.947173 0.256927 0.726636 Sr\n0.947173 0.743073 0.226636 Sr\n0.453340 0.869553 0.073309 Sr\n0.453340 0.130447 0.573309 Sr\n0.461041 0.625591 0.075401 Sr\n0.461041 0.374409 0.575401 Sr\n0.089340 0.366789 0.569543 Sr\n0.089340 0.633211 0.069543 Sr\n0.286713 0.252751 0.462039 Sr\n0.286713 0.747249 0.962039 Sr\n0.773240 0.880869 0.059959 Sr\n0.773240 0.119131 0.559959 Sr\n0.114496 0.103651 0.785589 Sr\n0.114496 0.896349 0.285589 Sr\n0.097630 0.432052 0.807531 Sr\n0.097630 0.567948 0.307531 Sr\n0.088206 0.879683 0.063548 Sr\n0.088206 0.120317 0.563548 Sr\n0.429451 0.125349 0.835818 Sr\n0.429451 0.874651 0.335818 Sr\n0.808278 0.888761 0.827225 Sr\n0.808278 0.111239 0.327225 Sr\n0.418469 0.383544 0.058772 Sr\n0.418469 0.616456 0.558772 Sr\n0.943815 0.037732 0.943500 Sr\n0.943815 0.962268 0.443500 Sr\n0.620846 0.245812 0.194052 Ga\n0.620846 0.754188 0.694052 Ga\n0.617432 0.017901 0.951389 Ga\n0.617432 0.982099 0.451389 Ga\n0.575496 0.254109 0.967603 Ga\n0.575496 0.745891 0.467603 Ga\n0.253854 0.265126 0.698289 Ga\n0.253854 0.734874 0.198289 Ga\n0.261142 0.000100 0.441413 Ga\n0.261142 -0.000100 0.941413 Ga\n0.963297 0.255414 0.940790 Ga\n0.963297 0.744586 0.440790 Ga\n0.250198 0.512417 0.962964 Ga\n0.250198 0.487583 0.462964 Ga\n0.274803 0.506707 0.192349 Ga\n0.274803 0.493293 0.692349 Ga\n0.912127 0.479626 0.193891 Ga\n0.912127 0.520374 0.693891 Ga\n0.919790 0.995904 0.189052 Ga\n0.919790 0.004096 0.689052 Ga\n0.611370 0.251663 0.466734 Ga\n0.611370 0.748337 0.966734 Ga\n0.261634 0.234830 0.204738 Ga\n0.261634 0.765170 0.704738 Ga\n0.627822 0.743726 0.198732 Ga\n0.627822 0.256273 0.698732 Ga\n0.291730 0.006712 0.207602 Ga\n0.291730 0.993288 0.707602 Ga\n0.952608 0.763425 0.940518 Ga\n0.952608 0.236575 0.440518 Ga\n0.621036 0.514552 0.955670 Ga\n0.621036 0.485448 0.455670 Ga\n0.763009 0.233518 0.189708 O\n0.763009 0.766482 0.689708 O\n0.602093 0.335758 0.263089 O\n0.602093 0.664242 0.763089 O\n0.559497 0.142632 0.208408 O\n0.559497 0.857368 0.708408 O\n0.577060 0.284264 0.083541 O\n0.577060 0.715736 0.583541 O\n0.759982 0.488302 0.961084 O\n0.759982 0.511698 0.461084 O\n0.118564 0.230218 0.208294 O\n0.118564 0.769782 0.708294 O\n0.120553 0.002621 0.957389 O\n0.120553 0.997379 0.457389 O\n0.597846 0.137212 0.972035 O\n0.597846 0.862788 0.472035 O\n0.600717 0.978135 0.059168 O\n0.600717 0.021865 0.559168 O\n0.270453 0.205307 0.797075 O\n0.270453 0.794693 0.297075 O\n0.533994 0.992365 0.864206 O\n0.533994 0.007635 0.364206 O\n0.100276 0.757835 0.950581 O\n0.100276 0.242165 0.450581 O\n0.082797 0.246650 0.005339 O\n0.082797 0.753350 0.505339 O\n0.445353 0.272932 0.931277 O\n0.445353 0.727068 0.431277 O\n0.170435 0.444461 0.236840 O\n0.170435 0.555539 0.736840 O\n0.951735 0.075495 0.104208 O\n0.951735 0.924505 0.604208 O\n0.974756 0.024095 0.294491 O\n0.974756 0.975905 0.794491 O\n0.264334 0.002560 0.322675 O\n0.264334 0.997440 0.822675 O\n0.305002 0.122359 0.184646 O\n0.305002 0.877641 0.684646 O\n0.946641 0.357752 0.881028 O\n0.946641 0.642248 0.381028 O\n0.417223 0.964862 0.188580 O\n0.417223 0.035138 0.688580 O\n0.959057 0.171963 0.855835 O\n0.959057 0.828037 0.355835 O\n0.119156 0.243855 0.663124 O\n0.119156 0.756145 0.163124 O\n0.311316 0.258875 0.308885 O\n0.311316 0.741125 0.808885 O\n0.767599 0.721536 0.219105 O\n0.767599 0.278464 0.719105 O\n0.932595 0.759636 0.823187 O\n0.932595 0.240364 0.323187 O\n0.777830 0.010670 0.196707 O\n0.777830 0.989330 0.696707 O\n0.971063 0.586406 0.173870 O\n0.971063 0.413594 0.673870 O\n0.114484 0.538035 0.936440 O\n0.114484 0.461965 0.436440 O\n0.926622 0.875204 0.967162 O\n0.926622 0.124796 0.467162 O\n0.407140 0.476356 0.209269 O\n0.407140 0.523644 0.709269 O\n0.852665 0.225414 0.008789 O\n0.852665 0.774586 0.508789 O\n0.722986 0.205803 0.420173 O\n0.722986 0.794197 0.920173 O\n0.680575 0.304486 0.915084 O\n0.680575 0.695514 0.415084 O\n0.936268 0.450283 0.306585 O\n0.936268 0.549717 0.806585 O\n0.770799 0.497180 0.184993 O\n0.770799 0.502820 0.684993 O\n0.565120 0.639693 0.206595 O\n0.565120 0.360307 0.706595 O\n0.477250 0.234189 0.440443 O\n0.477250 0.765811 0.940443 O\n0.346186 0.255354 0.612700 O\n0.346186 0.744646 0.112700 O\n0.944326 0.398483 0.111547 O\n0.944326 0.601517 0.611547 O\n0.943441 0.884254 0.160824 O\n0.943441 0.115746 0.660824 O\n0.312735 0.898149 0.477941 O\n0.312735 0.101851 0.977941 O\n0.295565 0.282548 0.103548 O\n0.295565 0.717452 0.603548 O\n0.624279 0.777794 0.083702 O\n0.624279 0.222206 0.583702 O\n0.255519 0.382060 0.731032 O\n0.255519 0.617940 0.231032 O\n0.564801 0.489186 0.853935 O\n0.564801 0.510814 0.353935 O\n0.591957 0.836062 0.261214 O\n0.591957 0.163938 0.761214 O\n0.341977 0.598047 0.954555 O\n0.341977 0.401953 0.454555 O\n0.283967 0.405655 0.928320 O\n0.283967 0.594345 0.428320 O\n0.555658 0.484746 0.052344 O\n0.555658 0.515254 0.552344 O\n0.236701 0.499841 0.080075 O\n0.236701 0.500159 0.580075 O\n0.170424 0.975233 0.160880 O\n0.170424 0.024767 0.660880 O\n0.630455 0.632299 0.973231 O\n0.630455 0.367701 0.473231 O\n0.758708 0.019571 0.933251 O\n0.758708 0.980429 0.433251 O\n0.911896 0.664823 0.994084 O\n0.911896 0.335177 0.494084 O\n0.314250 0.102225 0.470359 O\n0.314250 0.897775 0.970359 O\n",
"nsites": 208,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr",
"density": 4.760645781069295,
"density_atomic": 0.06191844640883417,
"volume": 3359.2574113798137,
"volume_molar": 9.725923548270416,
"formula_full": "Sr64 Ga32 O112",
"formula_reduced": "Sr4Ga2O7",
"formula_anonymous": "A2B4C7",
"energy": -1352.44487413,
"energy_per_atom": -6.502138817932693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1275.50087413,
"band_gap": 2.9684000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.295000Z",
"spacegroup": 7
},
{
"id": "mp-1235984",
"created_at": "2022-09-04T14:39:48.596361Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.383752 3.359286 -3.709999\n-5.260185 3.169364 3.716286\n0.324338 0.002485 7.926746\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.123890 0.046713 0.987494 Ba\n0.668356 0.805085 0.183869 Li\n0.014930 0.012357 0.499614 Al\n0.519395 0.006451 0.516753 Al\n0.010989 0.509497 0.499869 Al\n0.281486 0.727596 0.854454 P\n0.733145 0.284959 0.149038 P\n0.330025 0.685513 0.364811 H\n0.702772 0.336898 0.651881 H\n0.345952 0.659109 0.081049 O\n0.632476 0.337541 0.926720 O\n0.143025 0.872853 0.759136 O\n0.854922 0.121041 0.236514 O\n0.124593 0.501326 0.774829 O\n0.509901 0.890461 0.780758 O\n0.527010 0.127639 0.252493 O\n0.907071 0.514430 0.226739 O\n0.323552 0.691707 0.482008 O\n0.701767 0.329468 0.531141 O\n0.806090 0.978205 0.607804 O\n0.033569 0.221716 0.587126 O\n0.982260 0.798342 0.398354 O\n0.217107 0.037549 0.398256 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Li-O-P",
"density": 3.0091057225149656,
"density_atomic": 0.0812188694658333,
"volume": 283.18542416643106,
"volume_molar": 7.414706458741537,
"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -161.3244928,
"energy_per_atom": -7.014108382608696,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -151.7064928,
"band_gap": 3.0738000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.645000Z",
"spacegroup": 1
},
{
"id": "mp-1182486",
"created_at": "2022-09-04T14:39:22.368467Z",
"structure_string": "Ba2 H32 O20\n1.0\n4.572814 4.492508 0.000000\n-4.572814 4.492508 0.000000\n0.000000 0.676210 11.729623\nBa H O\n2 32 20\ndirect\n0.982166 0.007002 0.494272 Ba\n0.007002 0.982166 0.994272 Ba\n0.723042 0.414639 0.394833 H\n0.963307 0.467888 0.360159 H\n0.221514 0.733144 0.281388 H\n0.284376 0.610854 0.394721 H\n0.396359 0.293588 0.395623 H\n0.283389 0.202099 0.286905 H\n0.592545 0.737217 0.398140 H\n0.534604 0.971927 0.366088 H\n0.202099 0.283389 0.786905 H\n0.293588 0.396359 0.895623 H\n0.737217 0.592545 0.898140 H\n0.971927 0.534604 0.866088 H\n0.733144 0.221514 0.781388 H\n0.610854 0.284376 0.894721 H\n0.414639 0.723042 0.894833 H\n0.467888 0.963307 0.860159 H\n0.268532 0.603878 0.607033 H\n0.124395 0.694028 0.707576 H\n0.696791 0.385393 0.611695 H\n0.931442 0.431620 0.641540 H\n0.641913 0.858710 0.713500 H\n0.583203 0.722261 0.609762 H\n0.369001 0.057973 0.662835 H\n0.360445 0.293217 0.614688 H\n0.858710 0.641913 0.213500 H\n0.722261 0.583203 0.109762 H\n0.057973 0.369001 0.162835 H\n0.293217 0.360445 0.114688 H\n0.431620 0.931442 0.141540 H\n0.385393 0.696791 0.111695 H\n0.603878 0.268532 0.107033 H\n0.694028 0.124395 0.207576 H\n0.495542 0.503798 0.443341 O\n0.503798 0.495542 0.943341 O\n0.486197 0.496750 0.570650 O\n0.496750 0.486197 0.070650 O\n0.856175 0.354536 0.360814 O\n0.161537 0.678377 0.356728 O\n0.335201 0.161207 0.362929 O\n0.654654 0.875550 0.368374 O\n0.161207 0.335201 0.862929 O\n0.875550 0.654654 0.868374 O\n0.678377 0.161537 0.856728 O\n0.354536 0.856175 0.860814 O\n0.124065 0.661593 0.627001 O\n0.826623 0.316814 0.641473 O\n0.634953 0.865869 0.630591 O\n0.270733 0.171905 0.650905 O\n0.865869 0.634953 0.130591 O\n0.171905 0.270733 0.150905 O\n0.316814 0.826623 0.141473 O\n0.661593 0.124065 0.127001 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 2.1600221584626826,
"density_atomic": 0.11204882702787597,
"volume": 481.9327558562095,
"volume_molar": 5.374568319668163,
"formula_full": "Ba2 H32 O20",
"formula_reduced": "Ba(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.54201059,
"energy_per_atom": -5.287815010925926,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -271.80201059,
"band_gap": 3.9706,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.820000Z",
"spacegroup": 9
},
{
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"formula_full": "Li4 Sb4 P16 O48",
"formula_reduced": "LiSb(PO3)4",
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"updated_at": "2021-11-28T01:34:54.328000Z",
"spacegroup": 14
},
{
"id": "mp-1520168",
"created_at": "2022-09-04T14:39:08.762558Z",
"structure_string": "Na1 Ca1 Tb1 W1 O6\n1.0\n0.000000 -4.163277 -4.163277\n4.163277 0.000000 -4.163277\n4.163277 -4.163277 0.000000\nNa Ca Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.733187 0.266813 0.266813 O\n0.266813 0.733187 0.733187 O\n0.733187 0.266813 0.733187 O\n0.266813 0.733187 0.266813 O\n0.733187 0.733187 0.266813 O\n0.266813 0.266813 0.733187 O\n",
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"formula_full": "Na1 Ca1 Tb1 W1 O6",
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},
{
"id": "mp-1388601",
"created_at": "2022-09-04T14:41:18.086198Z",
"structure_string": "Tl4 Se2 O8\n1.0\n5.405610 3.352703 0.000000\n-5.405610 3.352703 0.000000\n0.000000 0.026460 8.210592\nTl Se O\n4 2 8\ndirect\n0.667725 0.332275 0.250000 Tl\n0.000000 0.000000 0.000000 Tl\n0.332275 0.667725 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.656323 0.343677 0.750000 Se\n0.343677 0.656323 0.250000 Se\n0.762286 0.640217 0.753185 O\n0.735294 0.250908 0.919563 O\n0.749092 0.264706 0.580437 O\n0.359783 0.237714 0.746815 O\n0.264706 0.749092 0.080437 O\n0.640217 0.762286 0.253185 O\n0.250908 0.735294 0.419563 O\n0.237714 0.359783 0.246815 O\n",
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]
}