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{
"id": "mp-1094941",
"created_at": "2022-09-04T14:48:29.208235Z",
"structure_string": "Mg2 Sb2\n1.0\n3.130970 0.000000 0.000000\n0.000000 5.619920 0.000000\n0.000000 0.000000 5.625007\nMg Sb\n2 2\ndirect\n0.500000 0.750000 0.259129 Mg\n0.500000 0.250000 0.740871 Mg\n0.000000 0.750000 0.755843 Sb\n0.000000 0.250000 0.244157 Sb\n",
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{
"id": "mp-1393899",
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"structure_string": "V2 Zn4 N4\n1.0\n2.269707 5.123475 0.000000\n-2.269707 5.123475 0.000000\n0.000000 2.981614 5.091448\nV Zn N\n2 4 4\ndirect\n0.652178 0.652178 0.876799 V\n0.347822 0.347822 0.123201 V\n0.313124 0.313124 0.640864 Zn\n0.686876 0.686876 0.359136 Zn\n0.969690 0.969690 0.788122 Zn\n0.030310 0.030310 0.211878 Zn\n0.839222 0.839222 0.596816 N\n0.160778 0.160778 0.403184 N\n0.482157 0.482157 0.246503 N\n0.517843 0.517843 0.753497 N\n",
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"formula_full": "V2 Zn4 N4",
"formula_reduced": "V(ZnN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "mp-568230",
"created_at": "2022-09-04T14:48:29.635695Z",
"structure_string": "Ti6 Cl18\n1.0\n3.052877 -5.287737 0.000000\n3.052877 5.287737 0.000000\n0.000000 0.000000 19.056974\nTi Cl\n6 18\ndirect\n0.000000 0.000000 0.165493 Ti\n0.000000 0.000000 0.834507 Ti\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.834485 Ti\n0.333333 0.666667 0.500000 Ti\n0.333333 0.666667 0.165515 Ti\n0.647048 0.999966 0.426117 Cl\n0.666724 0.980444 0.760691 Cl\n0.352918 0.352952 0.426117 Cl\n0.019556 0.333276 0.239309 Cl\n0.314741 0.981332 0.908176 Cl\n0.000034 0.352952 0.573883 Cl\n0.647048 0.647082 0.573883 Cl\n0.000034 0.647082 0.426117 Cl\n0.666724 0.686279 0.239309 Cl\n0.018668 0.333409 0.908176 Cl\n0.313721 0.333276 0.760691 Cl\n0.352918 0.999966 0.573883 Cl\n0.666591 0.685259 0.908176 Cl\n0.313721 0.980444 0.239309 Cl\n0.019556 0.686279 0.760691 Cl\n0.018668 0.685259 0.091824 Cl\n0.666591 0.981332 0.091824 Cl\n0.314741 0.333409 0.091824 Cl\n",
"nsites": 24,
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"elements": [
"Ti",
"Cl"
],
"chemical_system": "Cl-Ti",
"density": 2.4974387875818342,
"density_atomic": 0.03900750307600281,
"volume": 615.266246425413,
"volume_molar": 15.438416420211183,
"formula_full": "Ti6 Cl18",
"formula_reduced": "TiCl3",
"formula_anonymous": "AB3",
"energy": -129.69995562,
"energy_per_atom": -5.4041648175,
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"updated_at": "2021-11-28T01:39:54.021000Z",
"spacegroup": 149
},
{
"id": "mp-4169",
"created_at": "2022-09-04T14:48:29.227185Z",
"structure_string": "U2 Si2 O8\n1.0\n-3.507092 3.507092 3.153226\n3.507092 -3.507092 3.153226\n3.507092 3.507092 -3.153226\nU Si O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 U\n0.750000 0.250000 0.500000 U\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.348178 0.167731 0.180447 O\n0.417731 0.737284 0.319553 O\n0.417731 0.098178 0.680447 O\n0.987284 0.167731 0.819553 O\n0.832269 0.651822 0.819553 O\n0.262716 0.582269 0.680447 O\n0.901822 0.582269 0.319553 O\n0.832269 0.012716 0.180447 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Si",
"O"
],
"chemical_system": "O-Si-U",
"density": 7.066933595429264,
"density_atomic": 0.07735205187103932,
"volume": 155.13486339064798,
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"formula_full": "U2 Si2 O8",
"formula_reduced": "USiO4",
"formula_anonymous": "ABC4",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:54.041000Z",
"spacegroup": 141
},
{
"id": "mp-1235169",
"created_at": "2022-09-04T14:48:30.608576Z",
"structure_string": "Ba4 Li1 Rh4 O12\n1.0\n5.905716 -0.066742 -0.123346\n-3.010673 5.083872 0.122317\n-0.194748 0.109997 9.984847\nBa Li Rh O\n4 1 4 12\ndirect\n0.668913 0.331778 0.736155 Ba\n0.282736 0.717402 0.286192 Ba\n0.972899 0.028053 0.517373 Ba\n0.028137 0.970865 0.981611 Ba\n0.467790 0.530132 0.117524 Li\n0.357249 0.642013 0.889715 Rh\n0.643085 0.357322 0.384507 Rh\n0.703050 0.295800 0.112783 Rh\n0.317336 0.683080 0.615612 Rh\n0.180974 0.365584 0.741399 O\n0.809832 0.191182 0.290420 O\n0.373957 0.195334 0.224066 O\n0.634553 0.817584 0.741984 O\n0.192724 0.808496 0.771834 O\n0.803749 0.625257 0.223820 O\n0.439979 0.041499 0.512992 O\n0.556198 0.437863 0.958965 O\n0.555929 0.915663 0.039542 O\n0.458525 0.538293 0.476828 O\n0.959355 0.563278 0.512582 O\n0.082616 0.443521 0.039097 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Rh",
"O"
],
"chemical_system": "Ba-Li-O-Rh",
"density": 6.471366688349704,
"density_atomic": 0.07056010399893317,
"volume": 297.6186089566635,
"volume_molar": 8.53476740920202,
"formula_full": "Ba4 Li1 Rh4 O12",
"formula_reduced": "Ba4Li(RhO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -139.84345335,
"energy_per_atom": -6.659212064285715,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:54.045000Z",
"spacegroup": 8
},
{
"id": "mp-21394",
"created_at": "2022-09-04T14:48:30.144860Z",
"structure_string": "Eu1 O1\n1.0\n0.000000 2.541567 2.541567\n2.541567 0.000000 2.541567\n2.541567 2.541567 0.000000\nEu O\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 O\n",
"nsites": 2,
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"elements": [
"Eu",
"O"
],
"chemical_system": "Eu-O",
"density": 8.494328850026642,
"density_atomic": 0.0609109413292028,
"volume": 32.834823372547866,
"volume_molar": 9.88679640896106,
"formula_full": "Eu1 O1",
"formula_reduced": "EuO",
"formula_anonymous": "AB",
"energy": -21.48291801,
"energy_per_atom": -10.741459005,
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"updated_at": "2021-11-28T01:39:54.103000Z",
"spacegroup": 225
},
{
"id": "mp-706815",
"created_at": "2022-09-04T14:48:30.644757Z",
"structure_string": "K1 Ba7 Al15 Si17 O64\n1.0\n8.753344 0.000000 0.000000\n-1.172437 -9.359010 0.000000\n-2.715934 0.019985 -18.712864\nK Ba Al Si O\n1 7 15 17 64\ndirect\n0.206889 0.923197 0.963203 K\n0.210372 0.947479 0.467536 Ba\n0.289157 0.579375 0.781547 Ba\n0.294908 0.584509 0.284283 Ba\n0.731010 0.434420 0.715208 Ba\n0.719082 0.432427 0.217837 Ba\n0.772367 0.082283 0.522958 Ba\n0.760098 0.047029 0.020323 Ba\n0.035783 0.450959 0.603126 Al\n0.534556 0.949185 0.853124 Al\n0.465276 0.050683 0.646711 Al\n0.398363 0.568345 0.101404 Al\n0.472780 0.293796 0.527677 Al\n0.602216 0.430465 0.898119 Al\n0.528391 0.948508 0.353028 Al\n0.461091 0.049419 0.146806 Al\n0.606978 0.428949 0.399117 Al\n0.966722 0.788896 0.779634 Al\n0.886976 0.704927 0.536736 Al\n0.907581 0.072232 0.854690 Al\n0.969444 0.793403 0.279503 Al\n0.890839 0.697128 0.035554 Al\n0.897885 0.072590 0.351306 Al\n0.099370 0.923830 0.648032 Si\n0.108350 0.297981 0.968516 Si\n0.040430 0.207306 0.723522 Si\n0.098439 0.921546 0.146849 Si\n0.038772 0.443990 0.106101 Si\n0.102757 0.299214 0.465570 Si\n0.037325 0.203011 0.221243 Si\n0.402951 0.572002 0.602123 Si\n0.401594 0.209610 0.783176 Si\n0.523732 0.709576 0.969687 Si\n0.397456 0.208433 0.284386 Si\n0.604552 0.793893 0.716296 Si\n0.526301 0.711320 0.470152 Si\n0.472334 0.292327 0.030978 Si\n0.602690 0.792132 0.215471 Si\n0.965426 0.549586 0.895352 Si\n0.965165 0.557363 0.395088 Si\n0.019185 0.626636 0.822518 O\n0.993207 0.870316 0.571417 O\n0.095036 0.433519 0.913490 O\n0.092313 0.808974 0.713021 O\n0.019966 0.323744 0.535217 O\n0.025130 0.070470 0.668631 O\n0.026335 0.636385 0.324197 O\n0.985948 0.860616 0.074174 O\n0.089013 0.437003 0.411202 O\n0.096602 0.811858 0.214230 O\n0.028539 0.331372 0.039776 O\n0.020619 0.068238 0.166254 O\n0.228042 0.537272 0.621625 O\n0.273795 0.964191 0.628077 O\n0.221722 0.249486 0.760779 O\n0.290785 0.275884 0.990659 O\n0.213831 0.521982 0.128870 O\n0.271355 0.966824 0.127958 O\n0.217626 0.248560 0.258515 O\n0.481286 0.858377 0.930231 O\n0.281284 0.266777 0.482456 O\n0.401268 0.075014 0.836551 O\n0.409053 0.679131 0.532395 O\n0.509299 0.582850 0.909615 O\n0.512790 0.818804 0.783995 O\n0.492388 0.362893 0.816750 O\n0.500401 0.647156 0.676963 O\n0.458415 0.847435 0.425692 O\n0.484780 0.183127 0.713400 O\n0.490420 0.433221 0.591722 O\n0.391907 0.073986 0.338818 O\n0.593787 0.318894 0.973030 O\n0.398831 0.673423 0.025674 O\n0.605415 0.930029 0.663639 O\n0.508403 0.577604 0.414635 O\n0.512463 0.822696 0.283370 O\n0.511249 0.131294 0.567875 O\n0.490517 0.361120 0.317624 O\n0.503728 0.640805 0.182338 O\n0.483868 0.177625 0.216078 O\n0.495284 0.416960 0.091934 O\n0.615661 0.316166 0.471438 O\n0.599200 0.926737 0.160521 O\n0.703082 0.759886 0.507274 O\n0.512371 0.142144 0.069799 O\n0.772817 0.738661 0.739449 O\n0.721522 0.034065 0.877971 O\n0.790359 0.466070 0.874347 O\n0.701846 0.740958 0.011905 O\n0.776317 0.747391 0.239360 O\n0.714915 0.032325 0.377049 O\n0.788193 0.480993 0.369361 O\n0.997321 0.924549 0.840615 O\n0.978821 0.659410 0.961347 O\n0.918154 0.188803 0.780636 O\n0.891766 0.563588 0.596425 O\n0.010712 0.151210 0.936677 O\n0.993642 0.349025 0.678893 O\n0.001199 0.929616 0.341596 O\n0.980017 0.667575 0.461791 O\n0.911141 0.187792 0.276404 O\n0.905715 0.550663 0.094981 O\n0.005710 0.151854 0.430486 O\n0.987228 0.344644 0.174313 O\n",
"nsites": 104,
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"elements": [
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"O"
],
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"density": 3.1483214117219847,
"density_atomic": 0.06784052036135721,
"volume": 1533.0071091146829,
"volume_molar": 8.876908266508943,
"formula_full": "K1 Ba7 Al15 Si17 O64",
"formula_reduced": "KBa7Al15Si17O64",
"formula_anonymous": "AB7C15D17E64",
"energy": -833.80652115,
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"updated_at": "2021-11-28T01:39:54.114000Z",
"spacegroup": 1
},
{
"id": "mp-17314",
"created_at": "2022-09-04T14:48:31.585242Z",
"structure_string": "Li2 Mo6 P6 O32\n1.0\n6.465724 0.000000 0.000000\n1.238587 7.834031 0.000000\n2.668151 1.891183 12.281792\nLi Mo P O\n2 6 6 32\ndirect\n0.580679 0.350060 0.318948 Li\n0.419321 0.649940 0.681052 Li\n0.961961 0.798677 0.847878 Mo\n0.038039 0.201323 0.152122 Mo\n0.601962 0.249724 0.834480 Mo\n0.398038 0.750276 0.165520 Mo\n0.792949 0.787703 0.472933 Mo\n0.207051 0.212297 0.527067 Mo\n0.945588 0.509329 0.687452 P\n0.054412 0.490671 0.312548 P\n0.692666 0.159907 0.566853 P\n0.307334 0.840093 0.433147 P\n0.439949 0.844487 0.889509 P\n0.560051 0.155513 0.110491 P\n0.624878 0.214155 0.679757 O\n0.375122 0.785845 0.320243 O\n0.857325 0.382828 0.788798 O\n0.142675 0.617172 0.211202 O\n0.434269 0.040368 0.882597 O\n0.565731 0.959632 0.117403 O\n0.628476 0.241722 0.992850 O\n0.371524 0.758278 0.007150 O\n0.409287 0.423146 0.825804 O\n0.590713 0.576854 0.174196 O\n0.664135 0.760981 0.837715 O\n0.335865 0.239019 0.162285 O\n0.207066 0.052865 0.636684 O\n0.792934 0.947135 0.363316 O\n0.903995 0.225988 0.507144 O\n0.096005 0.774012 0.492856 O\n0.528534 0.248946 0.493587 O\n0.471466 0.751054 0.506413 O\n0.292226 0.038501 0.417158 O\n0.707774 0.961499 0.582842 O\n0.132060 0.418699 0.612198 O\n0.867940 0.581301 0.387802 O\n0.235082 0.397985 0.372189 O\n0.764918 0.602015 0.627811 O\n0.060715 0.285752 0.018129 O\n0.939285 0.714248 0.981871 O\n0.949101 0.355976 0.268915 O\n0.050899 0.644024 0.731085 O\n0.715897 0.195646 0.179827 O\n0.284103 0.804354 0.820173 O\n0.122446 0.978286 0.158091 O\n0.877554 0.021714 0.841909 O\n",
"nsites": 46,
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"elements": [
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"P",
"O"
],
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"density": 3.436212296441604,
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"formula_full": "Li2 Mo6 P6 O32",
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},
{
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{
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