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{
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"structure_string": "Th2 Ta4 O14\n1.0\n1.957591 7.814061 0.000000\n-1.957591 7.814061 0.000000\n0.000000 0.859943 8.374570\nTh Ta O\n2 4 14\ndirect\n0.311773 0.311773 0.666509 Th\n0.688227 0.688227 0.333491 Th\n0.108150 0.108150 0.019810 Ta\n0.891850 0.891850 0.980190 Ta\n0.071290 0.071290 0.633010 Ta\n0.928710 0.928710 0.366990 Ta\n0.012586 0.012586 0.858584 O\n0.987414 0.987414 0.141416 O\n0.056369 0.056369 0.392036 O\n0.943631 0.943631 0.607964 O\n0.392463 0.392463 0.935823 O\n0.607537 0.607537 0.064177 O\n0.586078 0.586078 0.610691 O\n0.413922 0.413922 0.389309 O\n0.804700 0.804700 0.497769 O\n0.195300 0.195300 0.502231 O\n0.804193 0.804193 0.831784 O\n0.195807 0.195807 0.168216 O\n0.831990 0.831990 0.192374 O\n0.168010 0.168010 0.807626 O\n",
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{
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"structure_string": "Nd3 Al1 N1\n1.0\n5.540037 0.000000 0.000000\n0.000000 5.540037 0.000000\n0.000000 0.000000 5.540037\nNd Al N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 N\n",
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"updated_at": "2021-11-28T01:39:08.897000Z",
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{
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"structure_string": "Y2 Mn3 Co1\n1.0\n4.403956 -2.612534 0.000000\n4.403956 2.612534 0.000000\n2.854136 0.000000 4.251361\nY Mn Co\n2 3 1\ndirect\n0.625467 0.625467 0.625467 Y\n0.374533 0.374533 0.374533 Y\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Y2 Mn3 Co1",
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"updated_at": "2021-11-28T01:39:07.964000Z",
"spacegroup": 166
},
{
"id": "mp-1030281",
"created_at": "2022-09-04T14:48:24.629179Z",
"structure_string": "Te6 Mo3 W1 S2\n1.0\n1.727826 -2.992682 0.000000\n1.727826 2.992682 0.000000\n0.000000 0.000000 39.284970\nTe Mo W S\n6 3 1 2\ndirect\n0.333333 0.666667 0.704876 Te\n0.666667 0.333333 0.046815 Te\n0.666667 0.333333 0.422487 Te\n0.666667 0.333333 0.141090 Te\n0.666667 0.333333 0.516639 Te\n0.333333 0.666667 0.610281 Te\n0.333333 0.666667 0.093924 Mo\n0.333333 0.666667 0.469614 Mo\n0.666667 0.333333 0.281818 Mo\n0.666667 0.333333 0.657605 W\n0.333333 0.666667 0.319689 S\n0.333333 0.666667 0.243910 S\n",
"nsites": 12,
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"density": 5.319117264433631,
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"volume": 406.2720990063891,
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"formula_full": "Te6 Mo3 W1 S2",
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"spacegroup": 156
},
{
"id": "mp-857092",
"created_at": "2022-09-04T14:48:23.270848Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n7.875514 0.000000 0.000000\n-1.827454 9.254257 0.000000\n-1.798700 -4.840323 7.894868\nLi V P H O\n6 4 8 4 32\ndirect\n0.353243 0.724808 0.906197 Li\n0.653748 0.780119 0.586804 Li\n0.852057 0.079079 0.792151 Li\n0.155552 0.926619 0.208376 Li\n0.345413 0.229708 0.406888 Li\n0.844058 0.566913 0.297327 Li\n0.488199 0.256823 0.745574 V\n0.997355 0.499028 0.000134 V\n0.003814 0.987950 0.506432 V\n0.500672 0.757932 0.248055 V\n0.269318 0.954206 0.393272 P\n0.265428 0.460318 0.891120 P\n0.229695 0.345124 0.504912 P\n0.233041 0.841000 0.007737 P\n0.760220 0.660600 0.491400 P\n0.764379 0.171542 0.986041 P\n0.733550 0.045103 0.607230 P\n0.739725 0.549205 0.105546 P\n0.497166 0.758821 0.747192 H\n0.516907 0.271576 0.235145 H\n0.982352 0.498953 0.509846 H\n0.993072 0.009574 0.000997 H\n0.054686 0.000015 0.938402 O\n0.354726 0.060769 0.886993 O\n0.645024 0.365588 0.810103 O\n0.687514 0.881001 0.939727 O\n0.153747 0.537970 0.918237 O\n0.164430 0.032051 0.417558 O\n0.318703 0.622471 0.549475 O\n0.349893 0.143889 0.685036 O\n0.436897 0.594800 0.862459 O\n0.447647 0.073321 0.370283 O\n0.652399 0.422793 0.623256 O\n0.808003 0.831143 0.487145 O\n0.821320 0.354674 0.973685 O\n0.050891 0.511091 0.432263 O\n0.140571 0.589480 0.740026 O\n0.145108 0.092575 0.235289 O\n0.851329 0.909352 0.764766 O\n0.851615 0.411345 0.262574 O\n0.937145 0.472488 0.574437 O\n0.190834 0.167488 0.512734 O\n0.190959 0.667190 0.011655 O\n0.339682 0.575013 0.382038 O\n0.552028 0.928362 0.629223 O\n0.556588 0.436793 0.124093 O\n0.644103 0.851171 0.318655 O\n0.687898 0.376044 0.443578 O\n0.838523 0.954791 0.589508 O\n0.857850 0.468944 0.085615 O\n0.309423 0.130074 0.054891 O\n0.353670 0.644549 0.183683 O\n0.665161 0.934587 0.115909 O\n0.946532 0.997818 0.061340 O\n",
"nsites": 54,
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"elements": [
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"H",
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],
"chemical_system": "H-Li-O-P-V",
"density": 2.912509221891823,
"density_atomic": 0.09384873491918094,
"volume": 575.3940108676244,
"volume_molar": 6.416858751677415,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -123.67401479,
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"updated_at": "2021-11-28T01:39:04.847000Z",
"spacegroup": 1
},
{
"id": "mp-1120762",
"created_at": "2022-09-04T14:48:23.322633Z",
"structure_string": "Cd2 S1\n1.0\n3.962670 0.000000 0.000000\n-1.981335 3.431773 0.000000\n0.000000 0.000000 5.809192\nCd S\n2 1\ndirect\n0.666667 0.333333 0.578735 Cd\n0.333333 0.666667 0.932717 Cd\n0.333333 0.666667 0.365705 S\n",
"nsites": 3,
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"density": 5.399692565812861,
"density_atomic": 0.037975112056999424,
"volume": 78.99910856081468,
"volume_molar": 15.858125055591566,
"formula_full": "Cd2 S1",
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"formula_anonymous": "AB2",
"energy": -7.082642719999999,
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"updated_at": "2021-11-28T01:39:13.903000Z",
"spacegroup": 156
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{
"id": "mp-862794",
"created_at": "2022-09-04T14:48:23.341786Z",
"structure_string": "K2 Pu2 O5\n1.0\n4.297892 0.000000 0.000000\n0.000000 4.297892 0.000000\n0.000000 0.000000 8.659586\nK Pu O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.748411 Pu\n0.500000 0.500000 0.251589 Pu\n0.000000 0.500000 0.781460 O\n0.000000 0.500000 0.218540 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.781460 O\n0.500000 0.000000 0.218540 O\n",
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"volume": 159.95879571761375,
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"formula_full": "K2 Pu2 O5",
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"spacegroup": 123
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{
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"created_at": "2022-09-04T14:48:23.348184Z",
"structure_string": "Gd6 C3 Cl5\n1.0\n3.633520 0.000230 0.666133\n1.760471 8.210042 0.642992\n-0.010229 -0.023635 10.288393\nGd C Cl\n6 3 5\ndirect\n0.574283 0.076804 0.779946 Gd\n0.958942 0.430471 0.660123 Gd\n0.683092 0.181579 0.454516 Gd\n0.048933 0.567298 0.340766 Gd\n0.319125 0.819919 0.543152 Gd\n0.431672 0.921892 0.217039 Gd\n0.126715 0.122754 0.625810 C\n0.878158 0.874084 0.372569 C\n0.506127 0.498082 0.499695 C\n0.744350 0.745954 0.757041 Cl\n0.380174 0.380021 0.871257 Cl\n0.251482 0.252618 0.239230 Cl\n0.632744 0.615683 0.129662 Cl\n0.001425 0.996429 0.998509 Cl\n",
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"formula_full": "Gd6 C3 Cl5",
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{
"id": "mp-26807",
"created_at": "2022-09-04T14:48:23.398109Z",
"structure_string": "Li6 Fe6 P8 O32\n1.0\n3.202040 9.586016 0.000000\n-3.202040 9.586016 0.000000\n0.000000 0.203558 10.614336\nLi Fe P O\n6 6 8 32\ndirect\n0.588548 0.411452 0.750000 Li\n0.210493 0.930891 0.533446 Li\n0.411452 0.588548 0.250000 Li\n0.930891 0.210493 0.033446 Li\n0.789507 0.069109 0.466554 Li\n0.069109 0.789507 0.966554 Li\n0.675882 0.630206 0.250992 Fe\n0.630206 0.675882 0.750992 Fe\n0.000000 0.500000 0.500000 Fe\n0.324118 0.369794 0.749008 Fe\n0.369794 0.324118 0.249008 Fe\n0.500000 0.000000 0.000000 Fe\n0.220115 0.179166 0.256190 P\n0.744432 0.417116 0.507844 P\n0.820834 0.779885 0.243810 P\n0.255568 0.582884 0.492156 P\n0.417116 0.744432 0.007844 P\n0.779885 0.820834 0.743810 P\n0.582884 0.255568 0.992156 P\n0.179166 0.220115 0.756190 P\n0.988354 0.318222 0.222438 O\n0.053333 0.650875 0.493948 O\n0.782857 0.179713 0.959653 O\n0.365845 0.943391 0.285603 O\n0.597039 0.575676 0.112390 O\n0.650875 0.053333 0.993948 O\n0.796842 0.691016 0.354178 O\n0.424324 0.402961 0.387610 O\n0.308984 0.203158 0.145822 O\n0.634155 0.056609 0.714397 O\n0.233531 0.273698 0.364397 O\n0.179713 0.782857 0.459653 O\n0.726302 0.766469 0.135603 O\n0.349125 0.946667 0.006052 O\n0.056609 0.634155 0.214397 O\n0.217143 0.820287 0.040347 O\n0.575676 0.597039 0.612390 O\n0.011646 0.681777 0.777562 O\n0.820287 0.217143 0.540347 O\n0.376274 0.471870 0.621775 O\n0.943391 0.365845 0.785603 O\n0.273698 0.233531 0.864397 O\n0.471870 0.376274 0.121775 O\n0.766469 0.726302 0.635603 O\n0.318222 0.988354 0.722438 O\n0.528130 0.623726 0.878225 O\n0.691016 0.796842 0.854178 O\n0.623726 0.528130 0.378225 O\n0.946667 0.349125 0.506052 O\n0.681777 0.011646 0.277562 O\n0.203158 0.308984 0.645822 O\n0.402961 0.424324 0.887610 O\n",
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"formula_full": "Li6 Fe6 P8 O32",
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{
"id": "mp-1079563",
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"structure_string": "Ni2 Cl4 O4\n1.0\n3.350074 5.077634 0.000000\n-3.350074 5.077634 0.000000\n0.000000 4.121721 5.276885\nNi Cl O\n2 4 4\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.197831 0.197831 0.792706 Cl\n0.802169 0.802169 0.207294 Cl\n0.249340 0.249340 0.262100 Cl\n0.750660 0.750660 0.737900 Cl\n0.272832 0.652795 0.345971 O\n0.347205 0.727168 0.654029 O\n0.727168 0.347205 0.654029 O\n0.652795 0.272832 0.345971 O\n",
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{
"id": "mp-776978",
"created_at": "2022-09-04T14:48:23.501139Z",
"structure_string": "Li4 Mn3 V3 Sb2 O16\n1.0\n6.068222 0.000000 0.000000\n-2.903302 5.177966 0.000000\n-0.275672 -0.167387 9.785510\nLi Mn V Sb O\n4 3 3 2 16\ndirect\n0.319302 0.659001 0.902240 Li\n0.005416 0.005082 0.989032 Li\n0.013051 0.007445 0.487754 Li\n0.662213 0.329317 0.403040 Li\n0.667143 0.834013 0.210121 Mn\n0.829219 0.661544 0.711963 Mn\n0.828920 0.167753 0.711973 Mn\n0.174459 0.828241 0.213554 V\n0.174555 0.350271 0.217461 V\n0.341072 0.170778 0.717175 V\n0.337377 0.668815 0.488233 Sb\n0.661857 0.332359 0.988087 Sb\n0.179104 0.840345 0.592309 O\n0.034396 0.508640 0.344901 O\n0.307725 0.638326 0.106315 O\n0.027963 0.023756 0.300258 O\n0.998863 0.999638 0.799590 O\n0.180830 0.339736 0.593321 O\n0.466619 0.959722 0.348646 O\n0.466038 0.504249 0.349290 O\n0.338352 0.173453 0.098440 O\n0.679729 0.840105 0.590241 O\n0.501363 0.473416 0.852278 O\n0.499396 0.027946 0.853437 O\n0.663739 0.331914 0.615116 O\n0.846925 0.671121 0.089697 O\n0.949292 0.474404 0.842666 O\n0.845082 0.178912 0.090701 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb-V",
"density": 4.563068492021029,
"density_atomic": 0.09106550728585938,
"volume": 307.470971551353,
"volume_molar": 6.6129766796292975,
"formula_full": "Li4 Mn3 V3 Sb2 O16",
"formula_reduced": "Li4Mn3V3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.9539334,
"energy_per_atom": -7.605497621428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.8579334,
"band_gap": 0.3523,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0010241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.893000Z",
"spacegroup": 1
},
{
"id": "mp-1008471",
"created_at": "2022-09-04T14:48:24.632916Z",
"structure_string": "Cd2 Te2\n1.0\n2.973115 -3.518934 0.000000\n2.973115 3.518934 0.000000\n0.000000 0.000000 5.776506\nCd Te\n2 2\ndirect\n0.358202 0.641798 0.750000 Cd\n0.641798 0.358202 0.250000 Cd\n0.777482 0.222518 0.750000 Te\n0.222518 0.777482 0.250000 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 6.594656599523121,
"density_atomic": 0.03309344181717962,
"volume": 120.86986968890925,
"volume_molar": 18.197384222736723,
"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy": -10.07374735,
"energy_per_atom": -2.5184368375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.22974735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.983000Z",
"spacegroup": 63
}
]
}