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{
"count": 146323,
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"results": [
{
"id": "mp-1217749",
"created_at": "2022-09-04T14:39:32.782562Z",
"structure_string": "Tb18 Al10 S42\n1.0\n7.758983 -8.423149 0.000000\n7.758983 8.423149 0.000000\n-1.385185 0.000000 11.368048\nTb Al S\n18 10 42\ndirect\n0.115874 0.879954 0.740846 Tb\n0.455826 0.222002 0.075836 Tb\n0.772680 0.548017 0.401668 Tb\n0.401668 0.772680 0.548017 Tb\n0.740846 0.115874 0.879954 Tb\n0.075836 0.455826 0.222002 Tb\n0.222002 0.075836 0.455826 Tb\n0.548017 0.401668 0.772680 Tb\n0.879954 0.740846 0.115874 Tb\n0.208843 0.440051 0.583855 Tb\n0.546940 0.780682 0.927398 Tb\n0.875070 0.104173 0.245787 Tb\n0.927398 0.546940 0.780682 Tb\n0.245787 0.875070 0.104173 Tb\n0.583855 0.208843 0.440051 Tb\n0.104173 0.245787 0.875070 Tb\n0.440051 0.583855 0.208843 Tb\n0.780682 0.927398 0.546940 Tb\n0.721450 0.388561 0.050874 Al\n0.050874 0.721450 0.388561 Al\n0.388561 0.050874 0.721450 Al\n0.885748 0.223967 0.551193 Al\n0.223967 0.551193 0.885748 Al\n0.551193 0.885748 0.223967 Al\n0.855522 0.855522 0.855522 Al\n0.172160 0.172160 0.172160 Al\n0.671798 0.671798 0.671798 Al\n0.355576 0.355576 0.355576 Al\n0.843385 0.510911 0.175439 S\n0.175439 0.843385 0.510911 S\n0.510911 0.175439 0.843385 S\n0.676125 0.010417 0.343142 S\n0.010417 0.343142 0.676125 S\n0.343142 0.676125 0.010417 S\n0.540170 0.447065 0.014215 S\n0.870441 0.780918 0.356753 S\n0.204538 0.106238 0.694062 S\n0.694062 0.204538 0.106238 S\n0.014215 0.540170 0.447065 S\n0.356753 0.870441 0.780918 S\n0.780918 0.356753 0.870441 S\n0.106238 0.694062 0.204538 S\n0.447065 0.014215 0.540170 S\n0.965872 0.064962 0.476289 S\n0.298241 0.388320 0.812390 S\n0.630683 0.722440 0.155414 S\n0.812390 0.298241 0.388320 S\n0.155414 0.630683 0.722440 S\n0.476289 0.965872 0.064962 S\n0.722440 0.155414 0.630683 S\n0.064962 0.476289 0.965872 S\n0.388320 0.812390 0.298241 S\n0.554543 0.405738 0.310838 S\n0.891581 0.755376 0.664173 S\n0.236671 0.095935 0.997660 S\n0.997660 0.236671 0.095935 S\n0.310838 0.554543 0.405738 S\n0.664173 0.891581 0.755376 S\n0.755376 0.664173 0.891581 S\n0.095935 0.997660 0.236671 S\n0.405738 0.310838 0.554543 S\n0.149089 0.285614 0.375957 S\n0.483592 0.622934 0.723130 S\n0.792613 0.942924 0.036203 S\n0.723130 0.483592 0.622934 S\n0.036203 0.792613 0.942924 S\n0.375957 0.149089 0.285614 S\n0.942924 0.036203 0.792613 S\n0.285614 0.375957 0.149089 S\n0.622934 0.723130 0.483592 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Tb",
"Al",
"S"
],
"chemical_system": "Al-S-Tb",
"density": 5.00334647567823,
"density_atomic": 0.047108889011076266,
"volume": 1485.91914327552,
"volume_molar": 12.78344891254827,
"formula_full": "Tb18 Al10 S42",
"formula_reduced": "Tb9Al5S21",
"formula_anonymous": "A5B9C21",
"energy": -436.20915359,
"energy_per_atom": -6.231559337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.08315359,
"band_gap": 2.4122000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.451000Z",
"spacegroup": 146
},
{
"id": "mp-1234876",
"created_at": "2022-09-04T14:40:38.208889Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n7.905167 -0.706223 -1.854533\n-3.210242 7.067372 -0.104652\n0.066636 -0.029311 4.983462\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.525719 0.892880 0.673814 Ca\n0.175685 0.676736 0.119005 Al\n0.827222 0.324244 0.794325 Al\n0.154112 0.498953 0.670174 H\n0.864942 0.467903 0.297330 H\n0.062959 0.850633 0.735256 H\n0.823505 0.138628 0.188682 H\n0.796730 0.755101 0.124385 Pb\n0.186483 0.151476 0.248330 Pb\n0.095236 0.477676 0.827166 O\n0.912439 0.510072 0.128154 O\n0.087300 0.850826 0.937110 O\n0.855380 0.125663 0.010795 O\n0.246721 0.860455 0.426039 F\n0.766108 0.136836 0.497737 F\n0.274636 0.563676 0.395349 F\n0.778230 0.475807 0.554192 F\n0.418543 0.814439 0.068205 F\n0.575133 0.196515 0.803951 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ca",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.2813008951081,
"density_atomic": 0.0709481691145052,
"volume": 267.8011319691052,
"volume_molar": 8.488084802133093,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "CaAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -108.88744887,
"energy_per_atom": -5.730918361578947,
"energy_above_hull": null,
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"energy_uncorrected": -103.36744887,
"band_gap": 0.7031000000000001,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.543000Z",
"spacegroup": 1
},
{
"id": "mp-1233195",
"created_at": "2022-09-04T14:40:15.153314Z",
"structure_string": "K2 Nd2 Mg1 S4 O16\n1.0\n5.896057 -0.001988 -0.242053\n-0.171210 6.764332 -1.677425\n-0.068466 -0.938563 10.137415\nK Nd Mg S O\n2 2 1 4 16\ndirect\n0.724243 0.186400 0.273715 K\n0.287930 0.830809 0.713000 K\n0.235303 0.644050 0.282759 Nd\n0.770631 0.354871 0.723746 Nd\n0.224943 0.965366 0.052993 Mg\n0.232718 0.359586 0.885541 S\n0.757462 0.763364 0.548209 S\n0.772984 0.654046 0.117544 S\n0.244383 0.234113 0.456590 S\n0.733232 0.586849 0.965457 O\n0.223677 0.330243 0.344044 O\n0.775979 0.669323 0.661035 O\n0.973733 0.732200 0.475021 O\n0.283845 0.014452 0.389963 O\n0.439350 0.256456 0.822186 O\n0.968516 0.812134 0.161692 O\n0.165308 0.521060 0.825374 O\n0.026971 0.262480 0.527917 O\n0.571473 0.754815 0.188849 O\n0.845372 0.487603 0.170568 O\n0.270777 0.443271 0.038492 O\n0.038785 0.204466 0.844883 O\n0.717531 0.982762 0.612766 O\n0.441235 0.329360 0.553019 O\n0.561119 0.666217 0.450350 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"K",
"Nd",
"Mg",
"S",
"O"
],
"chemical_system": "K-Mg-Nd-O-S",
"density": 3.2600671452081538,
"density_atomic": 0.06331163427098155,
"volume": 394.8721319212348,
"volume_molar": 9.511902242523862,
"formula_full": "K2 Nd2 Mg1 S4 O16",
"formula_reduced": "K2Nd2Mg(SO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -167.58655288,
"energy_per_atom": -6.7034621152,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -156.59455288,
"band_gap": 1.6216999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.092000Z",
"spacegroup": 1
},
{
"id": "mp-1234586",
"created_at": "2022-09-04T14:40:24.761015Z",
"structure_string": "Mg1 As4 P4 O16\n1.0\n5.070077 0.000000 0.000000\n0.000000 8.677735 0.644960\n0.000000 0.653288 8.637254\nMg As P O\n1 4 4 16\ndirect\n0.750000 0.498830 0.780621 Mg\n0.250000 0.694778 0.698535 As\n0.750000 0.322051 0.322712 As\n0.750000 0.204868 0.825389 As\n0.250000 0.842639 0.197856 As\n0.250000 0.337329 0.608251 P\n0.750000 0.663601 0.378831 P\n0.750000 0.803870 0.857124 P\n0.250000 0.196855 0.138750 P\n0.250000 0.401262 0.436940 O\n0.750000 0.593222 0.549844 O\n0.750000 0.847196 0.017720 O\n0.250000 0.167280 0.973354 O\n0.250000 0.478031 0.716663 O\n0.750000 0.539289 0.263919 O\n0.750000 0.907590 0.704557 O\n0.250000 0.037622 0.260816 O\n0.999802 0.292182 0.172996 O\n0.509802 0.671328 0.852275 O\n0.997385 0.770867 0.346574 O\n0.497921 0.239133 0.655071 O\n0.990198 0.671328 0.852275 O\n0.500198 0.292182 0.172996 O\n0.002079 0.239133 0.655071 O\n0.502615 0.770867 0.346574 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"As",
"P",
"O"
],
"chemical_system": "As-Mg-O-P",
"density": 3.093124781185576,
"density_atomic": 0.06615941723295932,
"volume": 377.87515437100154,
"volume_molar": 9.102469477315601,
"formula_full": "Mg1 As4 P4 O16",
"formula_reduced": "MgAs4(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -173.78035337999998,
"energy_per_atom": -6.951214135199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -162.78835338,
"band_gap": 1.5010999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:05.236000Z",
"spacegroup": 6
},
{
"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,
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"elements": [
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"structure_string": "Zn8 Si16 Sn8 O48\n1.0\n5.447991 0.000000 0.000000\n0.000000 9.375474 0.000000\n0.000000 0.000000 19.414786\nZn Si Sn O\n8 16 8 48\ndirect\n0.617419 0.142457 0.374183 Zn\n0.382581 0.857543 0.625817 Zn\n0.617419 0.642457 0.125817 Zn\n0.117419 0.857543 0.125817 Zn\n0.882581 0.142457 0.874183 Zn\n0.382581 0.357543 0.874183 Zn\n0.117419 0.357543 0.374183 Zn\n0.882581 0.642457 0.625817 Zn\n0.533630 0.661694 0.764947 Si\n0.692291 0.837068 0.482698 Si\n0.807709 0.837068 0.982698 Si\n0.966370 0.161694 0.235053 Si\n0.033630 0.338306 0.735053 Si\n0.466370 0.838306 0.264947 Si\n0.192291 0.662932 0.482698 Si\n0.692291 0.337068 0.017302 Si\n0.807709 0.337068 0.517302 Si\n0.966370 0.661694 0.264947 Si\n0.466370 0.338306 0.235053 Si\n0.533630 0.161694 0.735053 Si\n0.307709 0.162932 0.517302 Si\n0.033630 0.838306 0.764947 Si\n0.307709 0.662932 0.982698 Si\n0.192291 0.162932 0.017302 Si\n0.380232 0.973974 0.880359 Sn\n0.619768 0.026026 0.119641 Sn\n0.880232 0.026026 0.619641 Sn\n0.119768 0.973974 0.380359 Sn\n0.380232 0.473974 0.619641 Sn\n0.619768 0.526026 0.380359 Sn\n0.880232 0.526026 0.880359 Sn\n0.119768 0.473974 0.119641 Sn\n0.954016 0.507943 0.303522 O\n0.229402 0.008429 0.052807 O\n0.045984 0.492057 0.696478 O\n0.704728 0.331490 0.931910 O\n0.204728 0.168510 0.931910 O\n0.929805 0.235987 0.042850 O\n0.953004 0.661236 0.179561 O\n0.046996 0.838764 0.679561 O\n0.704728 0.831490 0.568090 O\n0.953004 0.161236 0.320439 O\n0.454016 0.492057 0.196478 O\n0.795272 0.331490 0.431910 O\n0.770598 0.991571 0.947193 O\n0.453004 0.838764 0.179561 O\n0.545984 0.007943 0.696478 O\n0.229402 0.508429 0.447193 O\n0.454016 0.992057 0.303522 O\n0.219835 0.745608 0.289306 O\n0.280165 0.745608 0.789306 O\n0.570195 0.735987 0.957150 O\n0.795272 0.831490 0.068090 O\n0.546996 0.661236 0.679561 O\n0.729402 0.491571 0.052807 O\n0.219835 0.245608 0.210694 O\n0.295272 0.168510 0.431910 O\n0.546996 0.161236 0.820439 O\n0.770598 0.491571 0.552807 O\n0.204728 0.668510 0.568090 O\n0.270598 0.508429 0.947193 O\n0.719835 0.754392 0.289306 O\n0.045984 0.992057 0.803522 O\n0.780165 0.754392 0.789306 O\n0.780165 0.254392 0.710694 O\n0.729402 0.991571 0.447193 O\n0.295272 0.668510 0.068090 O\n0.270598 0.008429 0.552807 O\n0.280165 0.245608 0.710694 O\n0.070195 0.764013 0.957150 O\n0.429805 0.764013 0.457150 O\n0.719835 0.254392 0.210694 O\n0.429805 0.264013 0.042850 O\n0.570195 0.235987 0.542850 O\n0.070195 0.264013 0.542850 O\n0.453004 0.338764 0.320439 O\n0.545984 0.507943 0.803522 O\n0.929805 0.735987 0.457150 O\n0.046996 0.338764 0.820439 O\n0.954016 0.007943 0.196478 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Sn",
"O"
],
"chemical_system": "O-Si-Sn-Zn",
"density": 4.504910481463488,
"density_atomic": 0.08067291760816901,
"volume": 991.6586925560645,
"volume_molar": 7.464885290562731,
"formula_full": "Zn8 Si16 Sn8 O48",
"formula_reduced": "ZnSi2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -570.74344181,
"energy_per_atom": -7.134293022625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.76744181,
"band_gap": 3.0589000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.126000Z",
"spacegroup": 61
},
{
"id": "mp-25455",
"created_at": "2022-09-04T14:41:24.994580Z",
"structure_string": "Li8 Cr4 P4 C4 O28\n1.0\n-5.020285 6.389122 -0.137933\n-5.020277 -6.389116 -0.137936\n-4.716277 0.000005 8.333923\nLi Cr P C O\n8 4 4 4 28\ndirect\n0.726264 0.724808 0.774147 Li\n0.226265 0.224808 0.774147 Li\n0.773735 0.775191 0.225854 Li\n0.273734 0.275191 0.225854 Li\n0.525192 0.023735 0.225853 Li\n0.025191 0.523734 0.225854 Li\n0.974807 0.476263 0.774148 Li\n0.474809 0.976265 0.774146 Li\n0.307850 0.557849 0.343610 Cr\n0.192150 0.942150 0.656391 Cr\n0.807854 0.057856 0.343624 Cr\n0.692143 0.442142 0.656377 Cr\n0.054123 0.804123 0.419300 P\n0.554123 0.304124 0.419300 P\n0.445877 0.695878 0.580700 P\n0.945877 0.195877 0.580700 P\n0.482237 0.732237 0.058515 C\n0.982237 0.232237 0.058515 C\n0.017764 0.767764 0.941485 C\n0.517764 0.267764 0.941485 C\n0.334312 0.584312 0.119588 O\n0.834313 0.084315 0.119584 O\n0.165688 0.915689 0.880412 O\n0.665688 0.415686 0.880416 O\n0.971992 0.721992 0.832127 O\n0.471991 0.221991 0.832129 O\n0.528008 0.778008 0.167872 O\n0.028009 0.278009 0.167871 O\n0.584926 0.834926 0.412847 O\n0.084928 0.334929 0.412846 O\n0.915074 0.665074 0.587153 O\n0.415072 0.165072 0.587154 O\n0.198165 0.948163 0.441828 O\n0.698164 0.448163 0.441827 O\n0.301835 0.551838 0.558172 O\n0.801836 0.051838 0.558173 O\n0.070782 0.320782 0.912354 O\n0.570783 0.820783 0.912353 O\n0.429219 0.179219 0.087646 O\n0.929218 0.679218 0.087647 O\n0.545473 0.603540 0.676236 O\n0.045474 0.103540 0.676235 O\n0.353539 0.795474 0.676235 O\n0.853539 0.295472 0.676237 O\n0.146462 0.704526 0.323765 O\n0.646462 0.204528 0.323763 O\n0.954527 0.896462 0.323764 O\n0.454526 0.396461 0.323765 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.7019274829051216,
"density_atomic": 0.08840808643318752,
"volume": 542.9367599340017,
"volume_molar": 6.811753316876846,
"formula_full": "Li8 Cr4 P4 C4 O28",
"formula_reduced": "Li2CrPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -367.42674371,
"energy_per_atom": -7.654723827291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -340.19474371,
"band_gap": 2.8785,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.288000Z",
"spacegroup": 11
}
]
}