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{
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{
"id": "mp-5618",
"created_at": "2022-09-04T14:44:25.075381Z",
"structure_string": "Mg2 As2 O7\n1.0\n4.343738 3.311368 0.000000\n-4.343738 3.311368 0.000000\n0.000000 1.111478 4.716106\nMg As O\n2 2 7\ndirect\n0.689274 0.310726 0.500000 Mg\n0.310726 0.689274 0.500000 Mg\n0.236115 0.236115 0.100794 As\n0.763885 0.763885 0.899206 As\n0.398569 0.069431 0.293069 O\n0.930569 0.601431 0.706931 O\n0.601431 0.930569 0.706931 O\n0.069431 0.398569 0.293069 O\n0.000000 0.000000 0.000000 O\n0.405240 0.405240 0.774157 O\n0.594760 0.594760 0.225843 O\n",
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"spacegroup": 12
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{
"id": "mp-1225965",
"created_at": "2022-09-04T14:44:24.093426Z",
"structure_string": "Cu8 Sn4 S12\n1.0\n0.000000 5.494940 11.606662\n3.872816 0.000000 11.606662\n3.872816 5.494940 0.000000\nCu Sn S\n8 4 12\ndirect\n0.905446 0.261070 0.254590 Cu\n0.590053 0.909947 0.590053 Cu\n0.254590 0.578894 0.905446 Cu\n0.988930 0.344554 0.671106 Cu\n0.671106 0.995410 0.988930 Cu\n0.340053 0.659947 0.340053 Cu\n0.082557 0.417443 0.082557 Cu\n0.832557 0.167443 0.832557 Cu\n0.741574 0.099407 0.425893 Sn\n0.425893 0.733126 0.741574 Sn\n0.516874 0.824107 0.150593 Sn\n0.150593 0.508426 0.516874 Sn\n0.551297 0.105435 0.362848 S\n0.193445 0.797247 0.707687 S\n0.898963 0.434382 0.035656 S\n0.035656 0.630999 0.898963 S\n0.707687 0.301622 0.193445 S\n0.362848 0.980420 0.551297 S\n0.452753 0.056555 0.948378 S\n0.144565 0.698703 0.269580 S\n0.815618 0.351037 0.619001 S\n0.269580 0.887152 0.144565 S\n0.948378 0.542313 0.452753 S\n0.619001 0.214344 0.815618 S\n",
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"density": 4.598373393385749,
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"volume": 494.000230583154,
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"formula_full": "Cu8 Sn4 S12",
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"updated_at": "2021-11-28T01:36:39.005000Z",
"spacegroup": 43
},
{
"id": "mp-765591",
"created_at": "2022-09-04T14:44:23.824737Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.000242 -0.000550 5.058226\n8.246993 0.002411 0.000374\n0.002675 9.060297 -0.001039\nLi Fe P O\n4 4 4 16\ndirect\n0.909855 0.057542 0.601944 Li\n0.410234 0.442710 0.102306 Li\n0.910166 0.557137 0.897913 Li\n0.409881 0.942599 0.398122 Li\n0.513456 0.341299 0.530630 Fe\n0.013483 0.658796 0.469328 Fe\n0.013118 0.158803 0.030517 Fe\n0.513247 0.841085 0.969323 Fe\n0.565976 0.230796 0.862552 P\n0.066365 0.269432 0.362244 P\n0.566509 0.730610 0.637726 P\n0.066147 0.769197 0.137423 P\n0.671485 0.071809 0.939706 O\n0.172492 0.428312 0.439170 O\n0.672577 0.571778 0.560723 O\n0.171433 0.928082 0.060129 O\n0.195649 0.129744 0.453049 O\n0.695523 0.370292 0.953385 O\n0.195547 0.629572 0.046787 O\n0.695718 0.870333 0.547043 O\n0.263424 0.243208 0.866406 O\n0.763752 0.257293 0.366318 O\n0.263840 0.742734 0.633641 O\n0.763421 0.756748 0.133584 O\n0.671087 0.224356 0.701139 O\n0.171153 0.275907 0.200746 O\n0.671335 0.723995 0.799245 O\n0.171126 0.775832 0.298898 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.772442056852171,
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"volume": 377.951650238909,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
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"energy": -210.0967916,
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"spacegroup": 33
},
{
"id": "mp-626316",
"created_at": "2022-09-04T14:44:23.635591Z",
"structure_string": "Fe4 H4 O8\n1.0\n-0.000026 -0.000044 3.064922\n5.312689 -5.312778 1.532493\n5.312641 5.312685 1.532340\nFe H O\n4 4 8\ndirect\n0.647392 0.205152 0.500043 Fe\n0.352608 0.794847 0.499956 Fe\n0.147445 0.499954 0.205153 Fe\n0.852555 0.500045 0.794846 Fe\n0.162819 0.755601 0.918773 H\n0.837180 0.244400 0.081229 H\n0.918411 0.918772 0.244392 H\n0.081588 0.081230 0.755608 H\n0.211570 0.629670 0.947258 O\n0.788429 0.370330 0.052743 O\n0.841147 0.947260 0.370326 O\n0.158853 0.052740 0.629674 O\n0.169221 0.297284 0.364273 O\n0.830780 0.702716 0.635727 O\n0.466459 0.364279 0.702718 O\n0.533542 0.635720 0.297281 O\n",
"nsites": 16,
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"elements": [
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"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.411098354779878,
"density_atomic": 0.09247816394271069,
"volume": 173.0138155631187,
"volume_molar": 6.511959692161122,
"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -110.94789959,
"energy_per_atom": -6.934243724375,
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"updated_at": "2021-11-28T01:36:39.684000Z",
"spacegroup": 87
},
{
"id": "mp-542130",
"created_at": "2022-09-04T14:44:23.423502Z",
"structure_string": "Rb4 Al4 B4 P8 H4 O36\n1.0\n8.530896 0.000000 0.000000\n0.000000 9.378197 0.000000\n0.000000 2.263424 9.234343\nRb Al B P H O\n4 4 4 8 4 36\ndirect\n0.608154 0.309205 0.560639 Rb\n0.108154 0.690795 0.939361 Rb\n0.391846 0.690795 0.439361 Rb\n0.891846 0.309205 0.060639 Rb\n0.153923 0.299685 0.431378 Al\n0.653923 0.700315 0.068622 Al\n0.846077 0.700315 0.568622 Al\n0.346077 0.299685 0.931378 Al\n0.950484 0.163622 0.698788 B\n0.450484 0.836378 0.801212 B\n0.049516 0.836378 0.301212 B\n0.549516 0.163622 0.198788 B\n0.065614 0.428248 0.705563 P\n0.565614 0.571752 0.794437 P\n0.934386 0.571752 0.294437 P\n0.434386 0.428248 0.205563 P\n0.264097 0.086629 0.721818 P\n0.764097 0.913371 0.778182 P\n0.735903 0.913371 0.278182 P\n0.235903 0.086629 0.221818 P\n0.934280 0.112284 0.496781 H\n0.434280 0.887716 0.003219 H\n0.065720 0.887716 0.503219 H\n0.565720 0.112284 0.996781 H\n0.930719 0.306539 0.734560 O\n0.430719 0.693461 0.765440 O\n0.069281 0.693461 0.265440 O\n0.569281 0.306539 0.234560 O\n0.306372 0.918747 0.752527 O\n0.806372 0.081253 0.747473 O\n0.693628 0.081253 0.247473 O\n0.193628 0.918747 0.252527 O\n0.280759 0.156287 0.560544 O\n0.780759 0.843713 0.939456 O\n0.719241 0.843713 0.439456 O\n0.219241 0.156287 0.060544 O\n0.013852 0.423375 0.305396 O\n0.513852 0.576625 0.194604 O\n0.986148 0.576625 0.694604 O\n0.486148 0.423375 0.805396 O\n0.087979 0.081605 0.770517 O\n0.587979 0.918395 0.729483 O\n0.912021 0.918395 0.229483 O\n0.412021 0.081605 0.270517 O\n0.330528 0.398081 0.341667 O\n0.830528 0.601919 0.158333 O\n0.669472 0.601919 0.658333 O\n0.169472 0.398081 0.841667 O\n0.367738 0.160307 0.815007 O\n0.867738 0.839693 0.684993 O\n0.632262 0.839693 0.184993 O\n0.132262 0.160307 0.315007 O\n0.155294 0.417906 0.568473 O\n0.655294 0.582094 0.931527 O\n0.844706 0.582094 0.431527 O\n0.344706 0.417906 0.068473 O\n0.963807 0.194785 0.536828 O\n0.463807 0.805215 0.963172 O\n0.036193 0.805215 0.463172 O\n0.536193 0.194785 0.036828 O\n",
"nsites": 60,
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"elements": [
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],
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"density": 2.9687924623632123,
"density_atomic": 0.0812140651580885,
"volume": 738.7882860340271,
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"formula_full": "Rb4 Al4 B4 P8 H4 O36",
"formula_reduced": "RbAlBP2HO9",
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"energy": -446.53907777,
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"updated_at": "2021-11-28T01:36:31.858000Z",
"spacegroup": 14
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{
"id": "mp-1114112",
"created_at": "2022-09-04T14:44:23.606149Z",
"structure_string": "Rb2 Y1 Tl1 Br6\n1.0\n0.000000 5.993271 5.993271\n5.993271 0.000000 5.993271\n5.993271 5.993271 0.000000\nRb Y Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tl\n0.766637 0.233363 0.233363 Br\n0.233363 0.233363 0.766637 Br\n0.233363 0.766637 0.766637 Br\n0.233363 0.766637 0.233363 Br\n0.766637 0.233363 0.766637 Br\n0.766637 0.766637 0.233363 Br\n",
"nsites": 10,
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"elements": [
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],
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"volume": 430.5481654505052,
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"formula_full": "Rb2 Y1 Tl1 Br6",
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"energy": -40.10803251,
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"spacegroup": 225
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{
"id": "mp-774418",
"created_at": "2022-09-04T14:44:23.677270Z",
"structure_string": "Ti1 V3 P6 O24\n1.0\n7.637849 -4.278046 0.000000\n7.637849 4.278046 0.000000\n5.241667 0.000000 7.011658\nTi V P O\n1 3 6 24\ndirect\n0.139792 0.139792 0.139792 Ti\n0.860222 0.860222 0.860222 V\n0.641485 0.641485 0.641485 V\n0.359638 0.359638 0.359638 V\n0.533080 0.966415 0.250889 P\n0.250889 0.533080 0.966415 P\n0.966415 0.250889 0.533080 P\n0.032015 0.747517 0.469719 P\n0.747517 0.469719 0.032015 P\n0.469719 0.032015 0.747517 P\n0.497782 0.863353 0.714800 O\n0.863353 0.714800 0.497782 O\n0.716140 0.940177 0.071284 O\n0.714800 0.497782 0.863353 O\n0.567026 0.784919 0.421162 O\n0.362820 0.994005 0.220870 O\n0.071284 0.716140 0.940177 O\n0.421162 0.567026 0.784919 O\n0.784919 0.421162 0.567026 O\n0.004780 0.775037 0.644338 O\n0.062108 0.919375 0.288419 O\n0.775037 0.644338 0.004780 O\n0.220870 0.362820 0.994005 O\n0.940177 0.071284 0.716140 O\n0.994005 0.220870 0.362820 O\n0.215350 0.569286 0.441946 O\n0.569286 0.441946 0.215350 O\n0.919375 0.288419 0.062108 O\n0.644338 0.004780 0.775037 O\n0.441946 0.215350 0.569286 O\n0.276633 0.504620 0.143002 O\n0.288419 0.062108 0.919375 O\n0.143002 0.276633 0.504620 O\n0.504620 0.143002 0.276633 O\n",
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"formula_full": "Ti1 V3 P6 O24",
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"updated_at": "2021-11-28T01:36:39.433000Z",
"spacegroup": 146
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{
"id": "mp-1317",
"created_at": "2022-09-04T14:44:24.000088Z",
"structure_string": "Co4 Sb12\n1.0\n-4.557613 4.557613 4.557613\n4.557613 -4.557613 4.557613\n4.557613 4.557613 -4.557613\nCo Sb\n4 12\ndirect\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.159520 0.333342 0.492862 Sb\n0.666658 0.826178 0.159520 Sb\n0.173822 0.840480 0.333342 Sb\n0.666658 0.507138 0.840480 Sb\n0.826178 0.159520 0.666658 Sb\n0.333342 0.173822 0.840480 Sb\n0.507138 0.840480 0.666658 Sb\n0.492862 0.159520 0.333342 Sb\n0.333342 0.492862 0.159520 Sb\n0.159520 0.666658 0.826178 Sb\n0.840480 0.333342 0.173822 Sb\n0.840480 0.666658 0.507138 Sb\n",
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{
"id": "mp-1113669",
"created_at": "2022-09-04T14:44:23.774611Z",
"structure_string": "Rb2 Na1 Sc1 F6\n1.0\n0.000000 4.374532 4.374532\n4.374532 0.000000 4.374532\n4.374532 4.374532 0.000000\nRb Na Sc F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.766769 0.233231 0.233231 F\n0.233231 0.233231 0.766769 F\n0.233231 0.766769 0.766769 F\n0.233231 0.766769 0.233231 F\n0.766769 0.233231 0.766769 F\n0.766769 0.766769 0.233231 F\n",
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{
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{
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"structure_string": "Ba1 Ca1 In1 Sb1 O6\n1.0\n0.000000 -4.138862 -4.138862\n4.138862 -0.000000 -4.138862\n4.138862 -4.138862 -0.000000\nBa Ca In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741130 0.258870 0.258870 O\n0.258870 0.741130 0.741130 O\n0.741130 0.258870 0.741130 O\n0.258870 0.741130 0.258870 O\n0.741130 0.741130 0.258870 O\n0.258870 0.258870 0.741130 O\n",
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"formula_full": "Ba1 Ca1 In1 Sb1 O6",
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{
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}