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{
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"results": [
{
"id": "mp-1217517",
"created_at": "2022-09-04T14:43:22.146770Z",
"structure_string": "Te15 Mo2 Cl12 O2\n1.0\n7.537616 -2.043257 -3.161202\n-0.007259 8.133114 0.008704\n7.064092 2.040893 12.926007\nTe Mo Cl O\n15 2 12 2\ndirect\n0.888809 0.797062 0.696089 Te\n0.890064 0.299378 0.696360 Te\n0.109090 0.199863 0.311080 Te\n0.106767 0.698922 0.312050 Te\n0.629401 0.695493 0.840826 Te\n0.630745 0.198509 0.840992 Te\n0.387341 0.308090 0.150539 Te\n0.383942 0.808608 0.152085 Te\n0.735842 0.945010 0.957003 Te\n0.726757 0.442336 0.963403 Te\n0.266851 0.056056 0.038287 Te\n0.267280 0.558017 0.037556 Te\n0.067108 0.077556 0.756757 Te\n0.927508 0.422694 0.235529 Te\n0.927505 0.923114 0.233108 Te\n0.500028 0.543037 0.500371 Mo\n0.498756 0.043670 0.500026 Mo\n0.474615 0.951436 0.660222 Cl\n0.484194 0.454955 0.662365 Cl\n0.511221 0.043130 0.337507 Cl\n0.513185 0.543592 0.338100 Cl\n0.799718 0.170370 0.099841 Cl\n0.799453 0.680319 0.099927 Cl\n0.199969 0.818858 0.915133 Cl\n0.202272 0.324645 0.914719 Cl\n0.787107 0.073116 0.490549 Cl\n0.790160 0.573349 0.493956 Cl\n0.206318 0.923383 0.504353 Cl\n0.207782 0.425094 0.505975 Cl\n0.499343 0.755939 0.499431 O\n0.498968 0.258051 0.499762 O\n",
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"elements": [
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],
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"volume_molar": 18.914106879039117,
"formula_full": "Te15 Mo2 Cl12 O2",
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"updated_at": "2021-11-28T01:36:22.947000Z",
"spacegroup": 1
},
{
"id": "mp-1217513",
"created_at": "2022-09-04T14:46:05.742452Z",
"structure_string": "Te15 Mo2 Br12 O2\n1.0\n-0.004225 8.182497 0.005574\n7.476378 2.050879 13.266857\n7.786857 -2.051693 -3.225731\nTe Mo Br O\n15 2 12 2\ndirect\n0.694594 0.843998 0.627567 Te\n0.196734 0.844138 0.628277 Te\n0.308076 0.148540 0.386339 Te\n0.809489 0.149662 0.383753 Te\n0.944013 0.955991 0.732076 Te\n0.441346 0.961049 0.724027 Te\n0.056647 0.039731 0.269739 Te\n0.558133 0.039817 0.270631 Te\n0.793940 0.700003 0.876733 Te\n0.294310 0.700039 0.877239 Te\n0.203727 0.307149 0.121511 Te\n0.703118 0.307947 0.119852 Te\n0.074763 0.754836 0.053269 Te\n0.425336 0.238439 0.940828 Te\n0.925499 0.236513 0.940420 Te\n0.543958 0.500420 0.500380 Mo\n0.045106 0.500510 0.499596 Mo\n0.948533 0.666141 0.466762 Br\n0.451129 0.668068 0.475227 Br\n0.046547 0.332099 0.520773 Br\n0.547084 0.332468 0.522268 Br\n0.075980 0.491506 0.798404 Br\n0.575776 0.494209 0.800448 Br\n0.920689 0.504526 0.196966 Br\n0.422223 0.505960 0.198136 Br\n0.172490 0.100126 0.802238 Br\n0.679281 0.100335 0.802104 Br\n0.819984 0.911188 0.198838 Br\n0.324474 0.910921 0.200341 Br\n0.258941 0.499936 0.499522 O\n0.757480 0.499736 0.499738 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Mo-O-Te",
"density": 4.9331486088486605,
"density_atomic": 0.029739516414728304,
"volume": 1042.384131863269,
"volume_molar": 20.249625703454857,
"formula_full": "Te15 Mo2 Br12 O2",
"formula_reduced": "Te15Mo2(Br6O)2",
"formula_anonymous": "A2B2C12D15",
"energy": -115.35006591,
"energy_per_atom": -3.720969868064516,
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"updated_at": "2021-11-28T01:37:23.293000Z",
"spacegroup": 1
},
{
"id": "mp-1203872",
"created_at": "2022-09-04T14:43:16.509880Z",
"structure_string": "Na4 Cu4 B24 O42\n1.0\n2.356935 11.837526 0.000000\n-2.356935 11.837526 0.000000\n0.000000 9.998294 14.260091\nNa Cu B O\n4 4 24 42\ndirect\n0.727759 0.551238 0.510134 Na\n0.448762 0.272241 0.989866 Na\n0.272241 0.448762 0.489866 Na\n0.551238 0.727759 0.010134 Na\n0.461294 0.442782 0.606463 Cu\n0.557218 0.538706 0.893537 Cu\n0.538706 0.557218 0.393537 Cu\n0.442782 0.461294 0.106463 Cu\n0.108305 0.006706 0.508502 B\n0.993294 0.891695 0.991498 B\n0.891695 0.993294 0.491498 B\n0.006706 0.108305 0.008502 B\n0.904864 0.424541 0.707211 B\n0.575459 0.095136 0.792789 B\n0.095136 0.575459 0.292789 B\n0.424541 0.904864 0.207211 B\n0.660977 0.845892 0.315772 B\n0.154108 0.339023 0.184228 B\n0.339023 0.154108 0.684228 B\n0.845892 0.660977 0.815772 B\n0.094140 0.229487 0.846611 B\n0.770513 0.905860 0.653389 B\n0.905860 0.770513 0.153389 B\n0.229487 0.094140 0.346611 B\n0.071023 0.897634 0.827692 B\n0.102366 0.928977 0.672308 B\n0.928977 0.102366 0.172308 B\n0.897634 0.071023 0.327692 B\n0.467164 0.706738 0.703280 B\n0.293262 0.532836 0.796720 B\n0.532836 0.293262 0.296720 B\n0.706738 0.467164 0.203280 B\n0.018520 0.196716 0.428271 O\n0.803284 0.981480 0.071729 O\n0.981480 0.803284 0.571729 O\n0.196716 0.018520 0.928271 O\n0.947753 0.114714 0.593090 O\n0.885286 0.052247 0.906910 O\n0.052247 0.885286 0.406910 O\n0.114714 0.947753 0.093090 O\n0.354232 0.719160 0.504265 O\n0.280840 0.645768 0.995735 O\n0.645768 0.280840 0.495735 O\n0.719160 0.354232 0.004265 O\n0.708708 0.575953 0.666513 O\n0.424047 0.291292 0.833487 O\n0.291292 0.424047 0.333487 O\n0.575953 0.708708 0.166513 O\n0.870846 0.686278 0.353211 O\n0.313722 0.129154 0.146789 O\n0.129154 0.313722 0.646789 O\n0.686278 0.870846 0.853211 O\n0.881466 0.382129 0.803401 O\n0.617871 0.118534 0.696599 O\n0.118534 0.617871 0.196599 O\n0.382129 0.881466 0.303401 O\n0.457916 0.930042 0.377690 O\n0.069958 0.542084 0.122310 O\n0.542084 0.069958 0.622310 O\n0.930042 0.457916 0.877690 O\n0.345254 0.074074 0.778214 O\n0.925926 0.654746 0.721786 O\n0.654746 0.925926 0.221786 O\n0.074074 0.345254 0.278214 O\n0.339547 0.757096 0.795844 O\n0.242904 0.660453 0.704156 O\n0.660453 0.242904 0.204156 O\n0.757096 0.339547 0.295844 O\n0.356830 0.792764 0.640700 O\n0.207236 0.643170 0.859300 O\n0.643170 0.207236 0.359300 O\n0.792764 0.356830 0.140700 O\n0.919431 0.080569 0.750000 O\n0.080569 0.919431 0.250000 O\n",
"nsites": 74,
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"elements": [
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"B",
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],
"chemical_system": "B-Cu-Na-O",
"density": 2.666103443973893,
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"volume": 795.7210447077816,
"volume_molar": 6.4756001850331275,
"formula_full": "Na4 Cu4 B24 O42",
"formula_reduced": "Na2Cu2(B4O7)3",
"formula_anonymous": "A2B2C12D21",
"energy": -582.60175008,
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"band_gap": 0.6782000000000001,
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"updated_at": "2021-11-28T01:36:05.227000Z",
"spacegroup": 15
},
{
"id": "mp-704915",
"created_at": "2022-09-04T14:43:18.590563Z",
"structure_string": "Na4 Ni4 B24 O42\n1.0\n2.255742 11.520381 0.000000\n-2.255742 11.520381 0.000000\n0.000000 9.574388 14.219269\nNa Ni B O\n4 4 24 42\ndirect\n0.408169 0.302948 0.992900 Na\n0.302948 0.408169 0.492900 Na\n0.591831 0.697052 0.007100 Na\n0.697052 0.591831 0.507100 Na\n0.539596 0.555666 0.393585 Ni\n0.460404 0.444334 0.606415 Ni\n0.555666 0.539596 0.893585 Ni\n0.444334 0.460404 0.106415 Ni\n0.049564 0.062133 0.006634 B\n0.029592 0.942296 0.827723 B\n0.619905 0.887983 0.319200 B\n0.942296 0.029592 0.327723 B\n0.087541 0.579790 0.295521 B\n0.420210 0.912459 0.204479 B\n0.579790 0.087541 0.795521 B\n0.380095 0.112017 0.680800 B\n0.811290 0.867980 0.655681 B\n0.887983 0.619905 0.819200 B\n0.062133 0.049564 0.506634 B\n0.261952 0.561852 0.799427 B\n0.937867 0.950436 0.493366 B\n0.057704 0.970408 0.672277 B\n0.738048 0.438148 0.200573 B\n0.867980 0.811290 0.155682 B\n0.188710 0.132020 0.344318 B\n0.132020 0.188710 0.844318 B\n0.438148 0.738048 0.700573 B\n0.561852 0.261952 0.299427 B\n0.112017 0.380095 0.180800 B\n0.912459 0.420210 0.704479 B\n0.970408 0.057704 0.172277 B\n0.950436 0.937867 0.993366 B\n0.039310 0.753405 0.575371 O\n0.688552 0.215219 0.205647 O\n0.834922 0.112883 0.906963 O\n0.605280 0.685991 0.164382 O\n0.215219 0.688552 0.705647 O\n0.690256 0.154309 0.363057 O\n0.017455 0.593019 0.120410 O\n0.394720 0.314009 0.835618 O\n0.314009 0.394720 0.335618 O\n0.246595 0.960690 0.924629 O\n0.154309 0.690256 0.863057 O\n0.702827 0.852710 0.857172 O\n0.784781 0.311448 0.294353 O\n0.020174 0.393796 0.274789 O\n0.865646 0.134354 0.750000 O\n0.673427 0.252563 0.496226 O\n0.593019 0.017455 0.620410 O\n0.165078 0.887117 0.093037 O\n0.252563 0.673427 0.996226 O\n0.982545 0.406981 0.879590 O\n0.406981 0.982545 0.379590 O\n0.753405 0.039310 0.075371 O\n0.634206 0.100396 0.699394 O\n0.100396 0.634206 0.199394 O\n0.134354 0.865646 0.250000 O\n0.685991 0.605280 0.664382 O\n0.326573 0.747437 0.503774 O\n0.365794 0.899604 0.300606 O\n0.845691 0.309744 0.136943 O\n0.747437 0.326573 0.003774 O\n0.979826 0.606204 0.725211 O\n0.606204 0.979826 0.225211 O\n0.112883 0.834922 0.406963 O\n0.960690 0.246595 0.424629 O\n0.899604 0.365794 0.800606 O\n0.311448 0.784781 0.794353 O\n0.309744 0.845691 0.636943 O\n0.852710 0.702827 0.357172 O\n0.393796 0.020174 0.774789 O\n0.147290 0.297173 0.642828 O\n0.887117 0.165078 0.593037 O\n0.297173 0.147290 0.142828 O\n",
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{
"id": "mp-704577",
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{
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"structure_string": "V4 Se4 O26\n1.0\n3.433682 10.341989 0.000000\n-3.433682 10.341989 0.000000\n0.000000 5.794475 9.330062\nV Se O\n4 4 26\ndirect\n0.607338 0.043156 0.706773 V\n0.956844 0.392662 0.793227 V\n0.392662 0.956844 0.293227 V\n0.043156 0.607338 0.206773 V\n0.088458 0.583614 0.786199 Se\n0.416386 0.911542 0.713801 Se\n0.911542 0.416386 0.213801 Se\n0.583614 0.088458 0.286199 Se\n0.212541 0.636093 0.639485 O\n0.363907 0.787459 0.860515 O\n0.787459 0.363907 0.360515 O\n0.636093 0.212541 0.139485 O\n0.478084 0.965824 0.791326 O\n0.034176 0.521916 0.708674 O\n0.521916 0.034176 0.208674 O\n0.965824 0.478084 0.291326 O\n0.833969 0.848955 0.790812 O\n0.151045 0.166031 0.709188 O\n0.166031 0.151045 0.209188 O\n0.848955 0.833969 0.290812 O\n0.796480 0.210151 0.646949 O\n0.789849 0.203520 0.853051 O\n0.203520 0.789849 0.353051 O\n0.210151 0.796480 0.146949 O\n0.429413 0.283103 0.748688 O\n0.716897 0.570587 0.751312 O\n0.570587 0.716897 0.251312 O\n0.283103 0.429413 0.248688 O\n0.667687 0.055275 0.535116 O\n0.944725 0.332313 0.964884 O\n0.332313 0.944725 0.464884 O\n0.055275 0.667687 0.035116 O\n0.890101 0.109899 0.750000 O\n0.109899 0.890101 0.250000 O\n",
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"nelements": 3,
"elements": [
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"chemical_system": "O-Se-V",
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"formula_full": "V4 Se4 O26",
"formula_reduced": "V2Se2O13",
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"updated_at": "2021-11-28T01:34:36.915000Z",
"spacegroup": 15
},
{
"id": "mp-974650",
"created_at": "2022-09-04T14:40:05.234053Z",
"structure_string": "Re4 S4 O26\n1.0\n6.058871 0.000000 0.000000\n0.000000 8.460395 0.000000\n0.000000 0.000000 9.789727\nRe S O\n4 4 26\ndirect\n0.964263 0.185803 0.599494 Re\n0.964263 0.814197 0.400506 Re\n0.964263 0.685803 0.900506 Re\n0.964263 0.314197 0.099494 Re\n0.290328 0.372729 0.816252 S\n0.290328 0.627271 0.183748 S\n0.290328 0.872729 0.683748 S\n0.290328 0.127271 0.316252 S\n0.154772 0.350291 0.678722 O\n0.154772 0.649709 0.321278 O\n0.154772 0.850291 0.821278 O\n0.154772 0.149709 0.178722 O\n0.173245 0.272302 0.919216 O\n0.173245 0.727698 0.080784 O\n0.173245 0.772302 0.580784 O\n0.173245 0.227698 0.419216 O\n0.259322 0.544123 0.848727 O\n0.259322 0.455877 0.151273 O\n0.259322 0.044123 0.651273 O\n0.259322 0.955877 0.348727 O\n0.515980 0.333705 0.795363 O\n0.515980 0.666295 0.204637 O\n0.515980 0.833705 0.704637 O\n0.515980 0.166295 0.295363 O\n0.890242 0.000000 0.500000 O\n0.890242 0.500000 0.000000 O\n0.849422 0.123547 0.749109 O\n0.849422 0.876453 0.250891 O\n0.849422 0.623547 0.750891 O\n0.849422 0.376453 0.249109 O\n0.772647 0.313185 0.533754 O\n0.772647 0.686815 0.466246 O\n0.772647 0.813185 0.966246 O\n0.772647 0.186815 0.033754 O\n",
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"elements": [
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],
"chemical_system": "O-Re-S",
"density": 4.2655347112834585,
"density_atomic": 0.06775260377418132,
"volume": 501.82573223785795,
"volume_molar": 8.888427048607207,
"formula_full": "Re4 S4 O26",
"formula_reduced": "Re2S2O13",
"formula_anonymous": "A2B2C13",
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"is_magnetic": false,
"total_magnetization": 0.0001339,
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"updated_at": "2021-11-28T01:34:54.279000Z",
"spacegroup": 32
}
]
}