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{
"id": "mp-757458",
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"structure_string": "Tl8 Os8 O27\n1.0\n7.374238 0.000000 0.000000\n0.000000 7.374238 0.000000\n0.000000 0.000000 10.442772\nTl Os O\n8 8 27\ndirect\n0.249071 0.500000 0.627401 Tl\n0.750929 0.500000 0.627401 Tl\n0.000000 0.763263 0.882413 Tl\n0.000000 0.236737 0.882413 Tl\n0.763263 0.000000 0.117587 Tl\n0.236737 0.000000 0.117587 Tl\n0.500000 0.249071 0.372599 Tl\n0.500000 0.750929 0.372599 Tl\n0.249755 0.000000 0.623946 Os\n0.750245 0.000000 0.623946 Os\n0.500000 0.750190 0.874013 Os\n0.500000 0.249810 0.874013 Os\n0.750190 0.500000 0.125987 Os\n0.249810 0.500000 0.125987 Os\n0.000000 0.750245 0.376054 Os\n0.000000 0.249755 0.376054 Os\n0.000000 0.000000 0.673530 O\n0.000000 0.500000 0.748453 O\n0.687459 0.194505 0.746083 O\n0.312541 0.805495 0.746083 O\n0.312541 0.194505 0.746083 O\n0.687459 0.805495 0.746083 O\n0.500000 0.500000 0.799222 O\n0.500000 0.000000 0.930475 O\n0.683698 0.316302 0.000000 O\n0.316302 0.316302 0.000000 O\n0.316302 0.683698 0.000000 O\n0.683698 0.683698 0.000000 O\n0.000000 0.500000 0.069525 O\n0.500000 0.500000 0.200778 O\n0.500000 0.000000 0.251547 O\n0.805495 0.687459 0.253917 O\n0.194505 0.312541 0.253917 O\n0.805495 0.312541 0.253917 O\n0.194505 0.687459 0.253917 O\n0.000000 0.000000 0.326470 O\n0.000000 0.500000 0.447970 O\n0.500000 0.500000 0.500000 O\n0.198750 0.198750 0.500000 O\n0.198750 0.801250 0.500000 O\n0.801250 0.198750 0.500000 O\n0.801250 0.801250 0.500000 O\n0.500000 0.000000 0.552030 O\n",
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{
"id": "mp-777641",
"created_at": "2022-09-04T14:48:27.696650Z",
"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.007633 0.000000 0.000000\n-0.791223 9.715467 0.000000\n-2.392858 -1.823706 12.935913\nLi Mn Cr O\n24 7 5 36\ndirect\n0.166973 0.000103 0.833221 Li\n0.050373 0.000262 0.612899 Li\n0.999260 0.749541 0.250435 Li\n0.330729 0.750424 0.917737 Li\n0.047677 0.500511 0.113400 Li\n0.381028 0.500165 0.778132 Li\n0.165940 0.500355 0.333944 Li\n0.499343 0.500125 0.000196 Li\n0.288464 0.500231 0.553455 Li\n0.331298 0.250588 0.417638 Li\n0.498321 0.000013 0.500195 Li\n0.279381 0.998399 0.052551 Li\n0.618367 0.998581 0.718089 Li\n0.379767 0.998222 0.279730 Li\n0.721909 0.002180 0.948326 Li\n0.662601 0.750187 0.584148 Li\n0.713734 0.498795 0.444600 Li\n0.831481 0.500425 0.666614 Li\n0.624056 0.503278 0.223091 Li\n0.951118 0.498168 0.886502 Li\n0.668365 0.249110 0.082844 Li\n0.832505 0.999506 0.166731 Li\n0.997492 0.250455 0.750509 Li\n0.955559 0.001424 0.386841 Li\n0.108315 0.248458 0.971512 Mn\n0.223679 0.750252 0.693953 Mn\n0.558148 0.251746 0.862039 Mn\n0.444156 0.749685 0.138976 Mn\n0.553302 0.748479 0.359531 Mn\n0.890433 0.249931 0.527201 Mn\n0.892371 0.751179 0.028925 Mn\n0.103247 0.750549 0.473009 Cr\n0.225748 0.247847 0.192050 Cr\n0.438968 0.249916 0.640411 Cr\n0.772753 0.749787 0.807463 Cr\n0.774254 0.251995 0.307167 Cr\n0.003626 0.863043 0.931543 O\n0.070034 0.636454 0.784493 O\n0.004552 0.363521 0.431106 O\n0.145907 0.360820 0.642089 O\n0.263329 0.363723 0.881525 O\n0.336267 0.863746 0.597521 O\n0.068952 0.135529 0.283464 O\n0.186202 0.137000 0.522272 O\n0.403259 0.136551 0.952011 O\n0.143168 0.861169 0.143471 O\n0.264901 0.863905 0.382103 O\n0.479963 0.861266 0.808869 O\n0.339441 0.139114 0.738393 O\n0.191367 0.638177 0.024122 O\n0.403108 0.636668 0.450707 O\n0.518586 0.636677 0.688657 O\n0.331684 0.638071 0.237412 O\n0.672413 0.638739 0.905002 O\n0.327746 0.360644 0.094927 O\n0.669405 0.363397 0.764637 O\n0.482814 0.362208 0.309287 O\n0.598571 0.363477 0.548920 O\n0.809046 0.361400 0.977000 O\n0.665409 0.861410 0.261119 O\n0.516389 0.137301 0.190286 O\n0.736891 0.136361 0.617826 O\n0.857185 0.138746 0.856528 O\n0.596953 0.863253 0.048298 O\n0.810589 0.861378 0.473964 O\n0.931965 0.863859 0.715603 O\n0.670799 0.139072 0.404018 O\n0.736239 0.635896 0.118490 O\n0.850496 0.636813 0.355170 O\n0.004527 0.639281 0.570577 O\n0.931766 0.363956 0.216097 O\n0.995337 0.136500 0.068431 O\n",
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],
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"volume": 629.351482832823,
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"formula_full": "Li24 Mn7 Cr5 O36",
"formula_reduced": "Li24Mn7Cr5O36",
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{
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"created_at": "2022-09-04T14:48:30.520913Z",
"structure_string": "Li8 Ta8 N16\n1.0\n18.636140 0.000000 0.000000\n0.000000 4.187254 0.000000\n0.000000 0.000468 4.203005\nLi Ta N\n8 8 16\ndirect\n0.187053 0.997822 0.746216 Li\n0.812947 0.002178 0.253784 Li\n0.312947 0.997822 0.246216 Li\n0.687053 0.002178 0.753784 Li\n0.062711 0.499057 0.748531 Li\n0.937289 0.500943 0.251469 Li\n0.437289 0.499057 0.248531 Li\n0.562711 0.500943 0.751469 Li\n0.437552 0.990322 0.758952 Ta\n0.562448 0.009678 0.241048 Ta\n0.062448 0.990322 0.258952 Ta\n0.937552 0.009678 0.741048 Ta\n0.312463 0.493530 0.729903 Ta\n0.687537 0.506470 0.270097 Ta\n0.187537 0.493530 0.229903 Ta\n0.812463 0.506470 0.770097 Ta\n0.324279 0.999908 0.750019 N\n0.675721 0.000092 0.249981 N\n0.175721 0.999908 0.250019 N\n0.824279 0.000092 0.749981 N\n0.425655 0.500932 0.745387 N\n0.574345 0.499068 0.254613 N\n0.074345 0.500932 0.245387 N\n0.925655 0.499068 0.754613 N\n0.050710 0.000340 0.746818 N\n0.949290 0.999660 0.253182 N\n0.449290 0.000340 0.246818 N\n0.550710 0.999660 0.753182 N\n0.199255 0.498928 0.750196 N\n0.800745 0.501072 0.249804 N\n0.300745 0.498928 0.250196 N\n0.699255 0.501072 0.749804 N\n",
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"elements": [
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"density": 8.744825264517308,
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"formula_full": "Li8 Ta8 N16",
"formula_reduced": "LiTaN2",
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"updated_at": "2021-11-28T01:39:51.864000Z",
"spacegroup": 14
},
{
"id": "mp-867347",
"created_at": "2022-09-04T14:48:31.073994Z",
"structure_string": "Al3 Tc1\n1.0\n-1.916543 1.916543 4.038710\n1.916543 -1.916543 4.038710\n1.916543 1.916543 -4.038710\nAl Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Tc\n",
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},
{
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"structure_string": "Cd2 Ag1 Au1\n1.0\n0.000000 3.395172 3.395172\n3.395172 0.000000 3.395172\n3.395172 3.395172 0.000000\nCd Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Au\n",
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{
"id": "mp-1026570",
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"structure_string": "Sr1 Mg14 W1\n1.0\n6.490436 -0.006891 0.000000\n-3.251186 5.631219 0.000000\n0.000000 0.000000 10.270449\nSr Mg W\n1 14 1\ndirect\n0.154164 0.327082 0.125000 Sr\n0.171479 0.335739 0.625000 Mg\n0.163729 0.831864 0.625000 Mg\n0.653765 0.319679 0.125000 Mg\n0.664616 0.339215 0.625000 Mg\n0.653765 0.834085 0.125000 Mg\n0.664616 0.825400 0.625000 Mg\n0.333106 0.151070 0.375712 Mg\n0.333106 0.151070 0.874288 Mg\n0.333106 0.682037 0.375712 Mg\n0.333106 0.682037 0.874288 Mg\n0.823448 0.161724 0.391814 Mg\n0.823448 0.161724 0.858186 Mg\n0.850120 0.675060 0.355773 Mg\n0.850120 0.675060 0.894227 Mg\n0.194308 0.847154 0.125000 W\n",
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{
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{
"id": "mp-1235116",
"created_at": "2022-09-04T14:48:29.862465Z",
"structure_string": "Sr4 Li1 Tb2 Ru2 O12\n1.0\n5.840091 0.000850 -0.141222\n0.000784 5.962943 -0.039225\n-0.167091 -0.056521 8.344451\nSr Li Tb Ru O\n4 1 2 2 12\ndirect\n0.942535 0.430080 0.790274 Sr\n0.513088 0.952718 0.742961 Sr\n0.482141 0.043298 0.243319 Sr\n0.001353 0.547974 0.233894 Sr\n0.151671 0.583952 0.560344 Li\n0.476774 0.499810 0.996792 Tb\n0.008847 0.019427 0.494895 Tb\n0.986009 0.994765 0.000887 Ru\n0.529508 0.499964 0.492285 Ru\n0.709249 0.198419 0.962946 O\n0.825727 0.677343 0.540487 O\n0.252008 0.790933 0.041752 O\n0.232730 0.316902 0.449184 O\n0.780882 0.726105 0.962426 O\n0.700740 0.222168 0.545676 O\n0.183146 0.271443 0.041261 O\n0.325796 0.791986 0.458267 O\n0.418390 0.526005 0.723305 O\n0.062909 0.015418 0.770184 O\n0.581836 0.481475 0.263602 O\n0.917994 0.982731 0.232135 O\n",
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{
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"structure_string": "Cd2 Sn2 O6\n1.0\n2.378118 0.027657 6.268441\n-5.201606 4.923300 4.557512\n-2.600780 -1.970954 -0.822580\nCd Sn O\n2 2 6\ndirect\n0.294498 0.663557 0.047630 Cd\n0.705502 0.336443 0.952370 Cd\n0.669068 0.830978 0.922242 Sn\n0.330932 0.169022 0.077758 Sn\n0.898263 0.781612 0.653158 O\n0.597852 0.088530 0.848325 O\n0.424243 0.380745 0.170050 O\n0.101737 0.218388 0.346842 O\n0.402148 0.911470 0.151675 O\n0.575757 0.619255 0.829950 O\n",
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"formula_full": "Cd2 Sn2 O6",
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{
"id": "mp-1094968",
"created_at": "2022-09-04T14:48:30.222837Z",
"structure_string": "Y3 Mg1\n1.0\n3.563405 0.000000 0.000000\n0.000000 5.627149 0.000000\n0.000000 0.000000 6.081947\nY Mg\n3 1\ndirect\n0.000000 0.000000 0.001657 Y\n0.500000 0.000000 0.496245 Y\n0.500000 0.500000 0.839045 Y\n0.000000 0.500000 0.329718 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.962593365400241,
"density_atomic": 0.03279923844984385,
"volume": 121.95405104044552,
"volume_molar": 18.360611540444683,
"formula_full": "Y3 Mg1",
"formula_reduced": "Y3Mg",
"formula_anonymous": "AB3",
"energy": -20.84175256,
"energy_per_atom": -5.21043814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -20.84175256,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:52.036000Z",
"spacegroup": 25
},
{
"id": "mp-1209363",
"created_at": "2022-09-04T14:48:29.612431Z",
"structure_string": "Rb4 U2 Te6\n1.0\n7.143866 4.121198 0.000000\n-7.143866 4.121198 0.000000\n0.000000 2.773941 8.611619\nRb U Te\n4 2 6\ndirect\n0.500000 0.500000 0.000000 Rb\n0.656502 0.343498 0.500000 Rb\n0.343498 0.656502 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.832357 0.167643 0.000000 U\n0.167643 0.832357 0.000000 U\n0.809534 0.809534 0.200702 Te\n0.190466 0.190466 0.799298 Te\n0.431711 0.053500 0.203333 Te\n0.568289 0.946500 0.796667 Te\n0.946500 0.568289 0.796667 Te\n0.053500 0.431711 0.203333 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"U",
"Te"
],
"chemical_system": "Rb-Te-U",
"density": 5.185654059041682,
"density_atomic": 0.023665171873141686,
"volume": 507.0742804796259,
"volume_molar": 25.447272440200226,
"formula_full": "Rb4 U2 Te6",
"formula_reduced": "Rb2UTe3",
"formula_anonymous": "AB2C3",
"energy": -58.878112990000005,
"energy_per_atom": -4.906509415833334,
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"energy_uncorrected": -56.34611299,
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"updated_at": "2021-11-28T01:39:52.059000Z",
"spacegroup": 12
},
{
"id": "mp-1105162",
"created_at": "2022-09-04T14:48:30.308063Z",
"structure_string": "Ba1 Fe2 P2 O8\n1.0\n-2.414380 -4.293324 -0.031340\n2.411909 -4.291794 0.042865\n0.119883 -2.873072 8.079291\nBa Fe P O\n1 2 2 8\ndirect\n0.000067 0.999913 0.000082 Ba\n0.180490 0.182401 0.493368 Fe\n0.819303 0.817594 0.506620 Fe\n0.578677 0.572389 0.276681 P\n0.421300 0.427630 0.723391 P\n0.645233 0.631567 0.087171 O\n0.355123 0.368671 0.912774 O\n0.564256 0.850878 0.336235 O\n0.852024 0.239203 0.350968 O\n0.249596 0.567560 0.335711 O\n0.435752 0.148820 0.664016 O\n0.147853 0.760690 0.649037 O\n0.750326 0.432685 0.663946 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"P",
"O"
],
"chemical_system": "Ba-Fe-O-P",
"density": 4.357909066315654,
"density_atomic": 0.07772267592689917,
"volume": 167.26135384513708,
"volume_molar": 7.748241665873713,
"formula_full": "Ba1 Fe2 P2 O8",
"formula_reduced": "BaFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -103.42891242,
"energy_per_atom": -7.9560701861538465,
"energy_above_hull": null,
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"energy_uncorrected": -93.42091242,
"band_gap": 3.5212,
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"is_magnetic": true,
"total_magnetization": 7.9998389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.074000Z",
"spacegroup": 2
}
]
}