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{
"id": "mp-761283",
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"structure_string": "Li5 V5 O9 F1\n1.0\n5.203931 0.000000 0.000000\n0.860899 5.192257 0.000000\n2.595797 2.226299 7.185532\nLi V O F\n5 5 9 1\ndirect\n0.514214 0.303701 0.911252 Li\n0.506482 0.877738 0.694247 Li\n0.509604 0.511752 0.482871 Li\n0.497517 0.099638 0.303851 Li\n0.493522 0.702170 0.103168 Li\n0.990675 0.620074 0.802393 V\n0.990125 0.200519 0.594886 V\n0.998470 0.794730 0.402318 V\n0.999038 0.394916 0.198222 V\n0.994013 0.991158 0.008014 V\n0.765579 0.975042 0.846327 O\n0.233914 0.655680 0.961302 O\n0.769811 0.543313 0.641606 O\n0.766539 0.148323 0.441541 O\n0.229051 0.866067 0.546684 O\n0.769205 0.741856 0.250907 O\n0.225309 0.441623 0.355719 O\n0.774736 0.336687 0.049443 O\n0.225959 0.040534 0.155191 O\n0.246239 0.254478 0.750059 F\n",
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"spacegroup": 1
},
{
"id": "mp-1217747",
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"structure_string": "Tb2 Ti1 Cu1 O6\n1.0\n0.000032 -3.656548 0.000002\n-3.166679 -1.828247 0.000001\n-0.000001 0.000005 -11.345445\nTb Ti Cu O\n2 1 1 6\ndirect\n0.000007 0.000006 0.272150 Tb\n0.999996 0.999996 0.723743 Tb\n0.333332 0.333330 0.998358 Ti\n0.666648 0.666648 0.497906 Cu\n0.333340 0.333341 0.162155 O\n0.666659 0.666660 0.666649 O\n0.000000 0.000002 0.997960 O\n0.000015 0.000014 0.498040 O\n0.666670 0.666671 0.329520 O\n0.333332 0.333332 0.833518 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.639333122685432,
"density_atomic": 0.07612038041945181,
"volume": 131.3708621120422,
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"formula_full": "Tb2 Ti1 Cu1 O6",
"formula_reduced": "Tb2TiCuO6",
"formula_anonymous": "ABC2D6",
"energy": -82.0366165,
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"updated_at": "2021-11-28T01:35:03.240000Z",
"spacegroup": 187
},
{
"id": "mp-612118",
"created_at": "2022-09-04T14:40:38.778246Z",
"structure_string": "Kr1\n1.0\n0.000000 3.248231 3.248231\n3.248231 0.000000 3.248231\n3.248231 3.248231 0.000000\nKr\n1\ndirect\n0.000000 0.000000 0.000000 Kr\n",
"nsites": 1,
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"elements": [
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"density_atomic": 0.014589126296820014,
"volume": 68.54420063646783,
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"energy": -0.05671467,
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"band_gap": 7.1828,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.792000Z",
"spacegroup": 225
},
{
"id": "mp-554034",
"created_at": "2022-09-04T14:40:38.812565Z",
"structure_string": "K2 La4 Nb2 O12\n1.0\n2.914447 6.420644 0.000000\n-2.914447 6.420644 0.000000\n0.000000 2.466453 8.625696\nK La Nb O\n2 4 2 12\ndirect\n0.884577 0.884577 0.480860 K\n0.115423 0.115423 0.519140 K\n0.870264 0.870264 0.928284 La\n0.129736 0.129736 0.071716 La\n0.411589 0.411589 0.204929 La\n0.588411 0.588411 0.795071 La\n0.659284 0.659284 0.296942 Nb\n0.340716 0.340716 0.703058 Nb\n0.682835 0.220338 0.707505 O\n0.779662 0.317165 0.292495 O\n0.747714 0.252286 0.000000 O\n0.531406 0.995821 0.167814 O\n0.317165 0.779662 0.292495 O\n0.468594 0.004179 0.832186 O\n0.004179 0.468594 0.832186 O\n0.322944 0.322944 0.503902 O\n0.677056 0.677056 0.496098 O\n0.252286 0.747714 0.000000 O\n0.995821 0.531406 0.167814 O\n0.220338 0.682835 0.707505 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.20366515050862,
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"volume": 322.8188575830112,
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"formula_full": "K2 La4 Nb2 O12",
"formula_reduced": "KLa2NbO6",
"formula_anonymous": "ABC2D6",
"energy": -170.08349761,
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"updated_at": "2021-11-28T01:35:06.017000Z",
"spacegroup": 12
},
{
"id": "mp-1213741",
"created_at": "2022-09-04T14:40:38.815580Z",
"structure_string": "Cr1 N3 O8\n1.0\n-3.330540 3.330540 4.010896\n3.330540 -3.330540 4.010896\n3.330540 3.330540 -4.010896\nCr N O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Cr\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.204051 0.204051 0.416288 O\n0.787763 0.787763 0.583712 O\n0.795949 0.212237 0.000000 O\n0.212237 0.795949 0.000000 O\n0.323949 0.323949 0.336902 O\n0.987047 0.987047 0.663098 O\n0.676051 0.012953 0.000000 O\n0.012953 0.676051 0.000000 O\n",
"nsites": 12,
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"elements": [
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"N",
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],
"chemical_system": "Cr-N-O",
"density": 2.0715416645955487,
"density_atomic": 0.06742959414900444,
"volume": 177.96340244140669,
"volume_molar": 8.931005496922321,
"formula_full": "Cr1 N3 O8",
"formula_reduced": "CrN3O8",
"formula_anonymous": "AB3C8",
"energy": -61.98408063000001,
"energy_per_atom": -5.1653400525,
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"updated_at": "2021-11-28T01:35:03.157000Z",
"spacegroup": 121
},
{
"id": "mp-667320",
"created_at": "2022-09-04T14:40:38.824499Z",
"structure_string": "Se32 Cl128\n1.0\n16.941885 0.000000 0.000000\n0.000000 16.941885 0.000000\n0.000000 0.000000 16.941885\nSe Cl\n32 128\ndirect\n0.091474 0.598611 0.669436 Se\n0.830564 0.901389 0.591474 Se\n0.088303 0.911697 0.911697 Se\n0.401389 0.669436 0.908526 Se\n0.591474 0.830564 0.901389 Se\n0.908526 0.401389 0.669436 Se\n0.401389 0.330564 0.091474 Se\n0.598611 0.669436 0.091474 Se\n0.588303 0.411697 0.411697 Se\n0.169436 0.901389 0.408526 Se\n0.911697 0.911697 0.088303 Se\n0.411697 0.588303 0.411697 Se\n0.098611 0.591474 0.169436 Se\n0.830564 0.098611 0.408526 Se\n0.330564 0.091474 0.401389 Se\n0.330564 0.908526 0.598611 Se\n0.408526 0.169436 0.901389 Se\n0.669436 0.908526 0.401389 Se\n0.908526 0.598611 0.330564 Se\n0.901389 0.408526 0.169436 Se\n0.669436 0.091474 0.598611 Se\n0.088303 0.088303 0.088303 Se\n0.411697 0.411697 0.588303 Se\n0.588303 0.588303 0.588303 Se\n0.408526 0.830564 0.098611 Se\n0.901389 0.591474 0.830564 Se\n0.098611 0.408526 0.830564 Se\n0.911697 0.088303 0.911697 Se\n0.169436 0.098611 0.591474 Se\n0.598611 0.330564 0.908526 Se\n0.091474 0.401389 0.330564 Se\n0.591474 0.169436 0.098611 Se\n0.038423 0.098935 0.595561 Cl\n0.279391 0.187031 0.902807 Cl\n0.279391 0.812969 0.097193 Cl\n0.281462 0.583744 0.421392 Cl\n0.170223 0.071477 0.421296 Cl\n0.781462 0.078608 0.916256 Cl\n0.576946 0.423054 0.576946 Cl\n0.318328 0.076298 0.272707 Cl\n0.598935 0.538423 0.095561 Cl\n0.098935 0.404439 0.961577 Cl\n0.829777 0.071477 0.578704 Cl\n0.187031 0.097193 0.720609 Cl\n0.538423 0.095561 0.598935 Cl\n0.595561 0.038423 0.098935 Cl\n0.227293 0.576298 0.181672 Cl\n0.923054 0.076946 0.076946 Cl\n0.401065 0.538423 0.904439 Cl\n0.904439 0.598935 0.461577 Cl\n0.428523 0.329777 0.921296 Cl\n0.318328 0.923702 0.727293 Cl\n0.218538 0.921392 0.916256 Cl\n0.781462 0.921392 0.083744 Cl\n0.576946 0.576946 0.423054 Cl\n0.718538 0.416256 0.421392 Cl\n0.329777 0.078704 0.571477 Cl\n0.095561 0.401065 0.461577 Cl\n0.401065 0.461577 0.095561 Cl\n0.687031 0.220609 0.597193 Cl\n0.670223 0.921296 0.571477 Cl\n0.720609 0.187031 0.097193 Cl\n0.578704 0.170223 0.928523 Cl\n0.901065 0.404439 0.038423 Cl\n0.404439 0.038423 0.901065 Cl\n0.571477 0.329777 0.078704 Cl\n0.329777 0.921296 0.428523 Cl\n0.281462 0.416256 0.578608 Cl\n0.718538 0.583744 0.578608 Cl\n0.576298 0.818328 0.772707 Cl\n0.538423 0.904439 0.401065 Cl\n0.921296 0.428523 0.329777 Cl\n0.670223 0.078704 0.428523 Cl\n0.423054 0.423054 0.423054 Cl\n0.076298 0.727293 0.681672 Cl\n0.921392 0.083744 0.781462 Cl\n0.583744 0.421392 0.281462 Cl\n0.818328 0.772707 0.576298 Cl\n0.312969 0.220609 0.402807 Cl\n0.595561 0.961577 0.901065 Cl\n0.961577 0.098935 0.404439 Cl\n0.181672 0.227293 0.576298 Cl\n0.083744 0.218538 0.078608 Cl\n0.097193 0.720609 0.187031 Cl\n0.772707 0.576298 0.818328 Cl\n0.928523 0.421296 0.829777 Cl\n0.220609 0.402807 0.312969 Cl\n0.181672 0.772707 0.423702 Cl\n0.272707 0.681672 0.923702 Cl\n0.170223 0.928523 0.578704 Cl\n0.681672 0.923702 0.272707 Cl\n0.571477 0.670223 0.921296 Cl\n0.829777 0.928523 0.421296 Cl\n0.095561 0.598935 0.538423 Cl\n0.423054 0.576946 0.576946 Cl\n0.416256 0.578608 0.281462 Cl\n0.902807 0.279391 0.187031 Cl\n0.038423 0.901065 0.404439 Cl\n0.421392 0.281462 0.583744 Cl\n0.597193 0.687031 0.220609 Cl\n0.916256 0.781462 0.078608 Cl\n0.720609 0.812969 0.902807 Cl\n0.901065 0.595561 0.961577 Cl\n0.078608 0.916256 0.781462 Cl\n0.227293 0.423702 0.818328 Cl\n0.779391 0.402807 0.687031 Cl\n0.461577 0.095561 0.401065 Cl\n0.779391 0.597193 0.312969 Cl\n0.421296 0.170223 0.071477 Cl\n0.923702 0.727293 0.318328 Cl\n0.076946 0.076946 0.923054 Cl\n0.923054 0.923054 0.923054 Cl\n0.923702 0.272707 0.681672 Cl\n0.423702 0.818328 0.227293 Cl\n0.961577 0.901065 0.595561 Cl\n0.928523 0.578704 0.170223 Cl\n0.902807 0.720609 0.812969 Cl\n0.812969 0.902807 0.720609 Cl\n0.272707 0.318328 0.076298 Cl\n0.423702 0.181672 0.772707 Cl\n0.076298 0.272707 0.318328 Cl\n0.076946 0.923054 0.076946 Cl\n0.461577 0.904439 0.598935 Cl\n0.921296 0.571477 0.670223 Cl\n0.583744 0.578608 0.718538 Cl\n0.421296 0.829777 0.928523 Cl\n0.578608 0.718538 0.583744 Cl\n0.220609 0.597193 0.687031 Cl\n0.098935 0.595561 0.038423 Cl\n0.428523 0.670223 0.078704 Cl\n0.097193 0.279391 0.812969 Cl\n0.916256 0.218538 0.921392 Cl\n0.421392 0.718538 0.416256 Cl\n0.071477 0.421296 0.170223 Cl\n0.578704 0.829777 0.071477 Cl\n0.404439 0.961577 0.098935 Cl\n0.681672 0.076298 0.727293 Cl\n0.078704 0.571477 0.329777 Cl\n0.598935 0.461577 0.904439 Cl\n0.687031 0.779391 0.402807 Cl\n0.904439 0.401065 0.538423 Cl\n0.402807 0.312969 0.220609 Cl\n0.312969 0.779391 0.597193 Cl\n0.078704 0.428523 0.670223 Cl\n0.578608 0.281462 0.416256 Cl\n0.078608 0.083744 0.218538 Cl\n0.818328 0.227293 0.423702 Cl\n0.921392 0.916256 0.218538 Cl\n0.187031 0.902807 0.279391 Cl\n0.218538 0.078608 0.083744 Cl\n0.727293 0.318328 0.923702 Cl\n0.727293 0.681672 0.076298 Cl\n0.071477 0.578704 0.829777 Cl\n0.772707 0.423702 0.181672 Cl\n0.576298 0.181672 0.227293 Cl\n0.812969 0.097193 0.279391 Cl\n0.597193 0.312969 0.779391 Cl\n0.402807 0.687031 0.779391 Cl\n0.083744 0.781462 0.921392 Cl\n0.416256 0.421392 0.718538 Cl\n",
"nsites": 160,
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"elements": [
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],
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"density": 2.4124475468818805,
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"volume": 4862.786343739591,
"volume_molar": 18.302739904878475,
"formula_full": "Se32 Cl128",
"formula_reduced": "SeCl4",
"formula_anonymous": "AB4",
"energy": -479.82728102,
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"updated_at": "2021-11-28T01:35:06.878000Z",
"spacegroup": 218
},
{
"id": "mp-554449",
"created_at": "2022-09-04T14:40:38.825426Z",
"structure_string": "Mn8 Bi4 P4 O24\n1.0\n5.441049 0.000000 0.000000\n0.000000 8.221626 0.000000\n0.000000 0.000000 12.327416\nMn Bi P O\n8 4 4 24\ndirect\n0.750000 0.293455 0.098701 Mn\n0.750000 0.206545 0.598701 Mn\n0.250000 0.706545 0.901299 Mn\n0.250000 0.308879 0.896744 Mn\n0.750000 0.691121 0.103256 Mn\n0.250000 0.191121 0.396744 Mn\n0.250000 0.793455 0.401299 Mn\n0.750000 0.808879 0.603256 Mn\n0.750000 0.513215 0.406886 Bi\n0.250000 0.486785 0.593114 Bi\n0.750000 0.986785 0.906886 Bi\n0.250000 0.013215 0.093114 Bi\n0.250000 0.470763 0.197832 P\n0.250000 0.029237 0.697832 P\n0.750000 0.529237 0.802168 P\n0.750000 0.970763 0.302168 P\n0.487174 0.007451 0.627035 O\n0.987174 0.992549 0.372965 O\n0.750000 0.793180 0.259341 O\n0.512826 0.992549 0.372965 O\n0.501559 0.666539 0.506435 O\n0.498441 0.333461 0.493565 O\n0.250000 0.293180 0.240659 O\n0.750000 0.706820 0.759341 O\n0.250000 0.905270 0.791543 O\n0.998441 0.666539 0.506435 O\n0.512826 0.507451 0.872965 O\n0.998441 0.833461 0.006435 O\n0.498441 0.166539 0.993565 O\n0.001559 0.333461 0.493565 O\n0.250000 0.594730 0.291543 O\n0.012826 0.492549 0.127035 O\n0.987174 0.507451 0.872965 O\n0.750000 0.094730 0.208457 O\n0.750000 0.405270 0.708457 O\n0.001559 0.166539 0.993565 O\n0.501559 0.833461 0.006435 O\n0.487174 0.492549 0.127035 O\n0.012826 0.007451 0.627035 O\n0.250000 0.206820 0.740659 O\n",
"nsites": 40,
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"elements": [
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],
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"updated_at": "2021-11-28T01:34:58.421000Z",
"spacegroup": 62
},
{
"id": "mp-1079174",
"created_at": "2022-09-04T14:40:38.825240Z",
"structure_string": "Pu4 Pd4\n1.0\n4.440111 0.000000 0.000000\n0.000000 5.865178 0.000000\n0.000000 0.000000 7.129346\nPu Pd\n4 4\ndirect\n0.250000 0.360561 0.675726 Pu\n0.250000 0.139439 0.175726 Pu\n0.750000 0.639439 0.324274 Pu\n0.750000 0.860561 0.824274 Pu\n0.250000 0.854170 0.545924 Pd\n0.250000 0.645830 0.045924 Pd\n0.750000 0.145830 0.454076 Pd\n0.750000 0.354170 0.954076 Pd\n",
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