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{
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"results": [
{
"id": "mp-760982",
"created_at": "2022-09-04T14:39:07.065481Z",
"structure_string": "Li6 Mn6 Cr2 O16\n1.0\n2.841838 -4.927268 0.000000\n2.841838 4.927268 0.000000\n0.000000 0.000000 9.414224\nLi Mn Cr O\n6 6 2 16\ndirect\n0.350956 0.174180 0.445704 Li\n0.825820 0.649044 0.445704 Li\n0.834868 0.165132 0.447574 Li\n0.165132 0.834868 0.947574 Li\n0.174180 0.350956 0.945704 Li\n0.649044 0.825820 0.945704 Li\n0.338946 0.166637 0.714044 Mn\n0.833363 0.661054 0.714044 Mn\n0.832799 0.167201 0.714051 Mn\n0.167201 0.832799 0.214051 Mn\n0.166637 0.338946 0.214044 Mn\n0.661054 0.833363 0.214044 Mn\n0.664559 0.335441 0.989097 Cr\n0.335441 0.664559 0.489097 Cr\n0.317574 0.161689 0.094015 O\n0.515908 0.484092 0.840007 O\n0.668497 0.331503 0.601372 O\n0.000972 0.999028 0.823712 O\n0.999028 0.000972 0.323712 O\n0.838311 0.682426 0.094015 O\n0.516628 0.031620 0.841622 O\n0.968380 0.483372 0.841622 O\n0.836766 0.163234 0.095603 O\n0.163234 0.836766 0.595603 O\n0.031620 0.516628 0.341622 O\n0.331503 0.668497 0.101372 O\n0.483372 0.968380 0.341622 O\n0.161689 0.317574 0.594015 O\n0.484092 0.515908 0.340007 O\n0.682426 0.838311 0.594015 O\n",
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],
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"formula_full": "Li6 Mn6 Cr2 O16",
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},
{
"id": "mp-1008986",
"created_at": "2022-09-04T14:39:06.363144Z",
"structure_string": "Ir1 N1\n1.0\n0.000000 2.202588 2.202588\n2.202588 0.000000 2.202588\n2.202588 2.202588 0.000000\nIr N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 N\n",
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"elements": [
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"density": 16.02351790431156,
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"volume": 21.371243964888322,
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"updated_at": "2021-11-28T01:34:43.764000Z",
"spacegroup": 225
},
{
"id": "mp-772389",
"created_at": "2022-09-04T14:39:06.562747Z",
"structure_string": "Ba18 Rh16 O54\n1.0\n10.124570 0.000000 0.000000\n5.020373 8.794071 0.000000\n1.734244 2.810928 14.863492\nBa Rh O\n18 16 54\ndirect\n0.016458 0.749259 0.759980 Ba\n0.322169 0.985452 0.078050 Ba\n0.338832 0.686097 0.926799 Ba\n0.008391 0.347869 0.920581 Ba\n0.649007 0.953759 0.259129 Ba\n0.332063 0.583333 0.254832 Ba\n0.673572 0.804054 0.575190 Ba\n0.340580 0.465378 0.581271 Ba\n0.005671 0.125979 0.591408 Ba\n0.659329 0.530873 0.418908 Ba\n0.327231 0.201731 0.421084 Ba\n0.991378 0.870464 0.416547 Ba\n0.706011 0.373687 0.761758 Ba\n0.329462 0.064224 0.758849 Ba\n0.661234 0.309237 0.090041 Ba\n0.988566 0.652135 0.077359 Ba\n0.677721 0.018391 0.919368 Ba\n0.960242 0.264092 0.260713 Ba\n0.004980 0.998915 0.986984 Rh\n0.312870 0.913873 0.321058 Rh\n0.333826 0.832114 0.499727 Rh\n0.999652 0.501718 0.499019 Rh\n0.364497 0.743765 0.676509 Rh\n0.017829 0.429001 0.675450 Rh\n0.332602 0.333036 0.999731 Rh\n0.666180 0.669971 0.998854 Rh\n0.685971 0.708043 0.818629 Rh\n0.353538 0.373002 0.820528 Rh\n0.987962 0.954120 0.173976 Rh\n0.305154 0.294239 0.177000 Rh\n0.647033 0.636152 0.176085 Rh\n0.979931 0.579752 0.320136 Rh\n0.663832 0.172544 0.488418 Rh\n0.678287 0.090052 0.674611 Rh\n0.007030 0.852551 0.925995 O\n0.224363 0.855692 0.762967 O\n0.136797 0.944118 0.254988 O\n0.009127 0.620437 0.586522 O\n0.346926 0.939179 0.595267 O\n0.194918 0.788509 0.595719 O\n0.148116 0.822823 0.086781 O\n0.523887 0.840264 0.899782 O\n0.194520 0.508418 0.901076 O\n0.472995 0.877049 0.404044 O\n0.143741 0.538619 0.403647 O\n0.325449 0.722495 0.403846 O\n0.699484 0.882048 0.735370 O\n0.206175 0.387465 0.736167 O\n0.023273 0.244086 0.744874 O\n0.554740 0.698690 0.734269 O\n0.386974 0.536764 0.737093 O\n0.460847 0.800451 0.229535 O\n0.120172 0.461020 0.228726 O\n0.820400 0.986308 0.576822 O\n0.500181 0.642919 0.570894 O\n0.159060 0.312544 0.577897 O\n0.166309 0.315814 0.077727 O\n0.848122 0.974790 0.082446 O\n0.657968 0.809365 0.077392 O\n0.323975 0.465209 0.085030 O\n0.506251 0.648372 0.083983 O\n0.339100 0.202456 0.913234 O\n0.824932 0.692562 0.912416 O\n0.675685 0.536214 0.912786 O\n0.495467 0.351216 0.914092 O\n0.172489 0.016123 0.926778 O\n0.171288 0.018760 0.421929 O\n0.841272 0.689170 0.419342 O\n0.498061 0.360007 0.431799 O\n0.525330 0.201118 0.764427 O\n0.881606 0.548293 0.767517 O\n0.783277 0.636262 0.260956 O\n0.973773 0.776890 0.254244 O\n0.449237 0.277050 0.255928 O\n0.277052 0.128731 0.261339 O\n0.638879 0.463974 0.253902 O\n0.668239 0.277757 0.592808 O\n0.519488 0.129802 0.584483 O\n0.856406 0.464230 0.593558 O\n0.808140 0.498551 0.097170 O\n0.470395 0.158851 0.098412 O\n0.844061 0.180337 0.923678 O\n0.988148 0.392743 0.403569 O\n0.661315 0.035434 0.421229 O\n0.824363 0.200065 0.426554 O\n0.843788 0.062437 0.740863 O\n0.820066 0.101540 0.235729 O\n0.997500 0.124391 0.082355 O\n",
"nsites": 88,
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"elements": [
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],
"chemical_system": "Ba-O-Rh",
"density": 6.251657674857963,
"density_atomic": 0.06649596047894168,
"volume": 1323.3886594941107,
"volume_molar": 9.056400895069597,
"formula_full": "Ba18 Rh16 O54",
"formula_reduced": "Ba9Rh8O27",
"formula_anonymous": "A8B9C27",
"energy": -595.4292286799999,
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"updated_at": "2021-11-28T01:34:25.307000Z",
"spacegroup": 1
},
{
"id": "mp-1105660",
"created_at": "2022-09-04T14:39:06.950515Z",
"structure_string": "U4 Ru4 S12\n1.0\n5.918495 0.000000 0.000000\n0.000000 6.931178 0.000000\n0.000000 0.000000 8.708518\nU Ru S\n4 4 12\ndirect\n0.429118 0.876460 0.250000 U\n0.070882 0.376460 0.250000 U\n0.570882 0.123540 0.750000 U\n0.929118 0.623540 0.750000 U\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.661289 0.550698 0.250000 S\n0.838711 0.050698 0.250000 S\n0.338711 0.449302 0.750000 S\n0.161289 0.949302 0.750000 S\n0.650365 0.818398 0.557809 S\n0.849635 0.318398 0.942191 S\n0.349635 0.181602 0.057809 S\n0.150365 0.681602 0.442191 S\n0.349635 0.181602 0.442191 S\n0.150365 0.681602 0.057809 S\n0.650365 0.818398 0.942191 S\n0.849635 0.318398 0.557809 S\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ru-S-U",
"density": 8.093364292101109,
"density_atomic": 0.0559844485371205,
"volume": 357.24206494128447,
"volume_molar": 10.75681000234738,
"formula_full": "U4 Ru4 S12",
"formula_reduced": "URuS3",
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"energy": -157.98883183,
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"updated_at": "2021-11-28T01:34:39.375000Z",
"spacegroup": 62
},
{
"id": "mp-1234431",
"created_at": "2022-09-04T14:39:06.235748Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.680400 -0.041729 -0.033151\n4.336658 7.520449 -0.034594\n4.334622 2.490152 7.094147\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.374803 0.375315 0.377177 Mg\n0.133779 0.133816 0.133369 Fe\n0.254004 0.254204 0.253239 Fe\n0.652226 0.651989 0.651974 Fe\n0.004924 0.005754 0.005808 Ni\n0.509321 0.508999 0.509039 Ni\n0.858346 0.858577 0.859221 Sb\n0.050274 0.747562 0.461558 P\n0.461753 0.050698 0.747821 P\n0.747062 0.462361 0.051727 P\n0.258373 0.555025 0.947904 P\n0.555025 0.948601 0.258242 P\n0.948487 0.257734 0.554788 P\n0.117773 0.305094 0.511866 O\n0.305990 0.511737 0.117221 O\n0.048494 0.900515 0.266776 O\n0.511659 0.117842 0.305950 O\n0.993550 0.845625 0.604662 O\n0.249072 0.605828 0.456818 O\n0.266951 0.048062 0.900400 O\n0.455779 0.249757 0.606477 O\n0.200270 0.393055 0.992649 O\n0.604824 0.455808 0.250623 O\n0.089036 0.752899 0.935725 O\n0.392977 0.993787 0.199859 O\n0.603765 0.995920 0.846285 O\n0.900094 0.267788 0.048513 O\n0.411557 0.583988 0.753185 O\n0.844229 0.604515 -0.000583 O\n0.584230 0.753618 0.410863 O\n0.752840 0.937016 0.088710 O\n0.753620 0.410799 0.583896 O\n0.993841 0.199692 0.392453 O\n0.532575 0.906647 0.656578 O\n0.936357 0.088451 0.752516 O\n0.657283 0.533979 0.906258 O\n0.906733 0.656634 0.530124 O\n",
"nsites": 37,
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"elements": [
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],
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"density": 3.5672878933321917,
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"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
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"updated_at": "2021-11-28T01:34:42.450000Z",
"spacegroup": 146
},
{
"id": "mp-776560",
"created_at": "2022-09-04T14:39:07.399780Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n12.852420 2.453147 6.718852\n-0.732225 5.298493 0.055697\n-2.034457 -2.804792 6.564727\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.026830 0.401315 0.785978 Li\n0.307560 0.266696 0.880242 Li\n0.360154 0.067993 0.451485 Li\n0.638513 0.932561 0.549463 Li\n0.693607 0.733355 0.117589 Li\n0.972749 0.597959 0.215346 Li\n0.334478 0.667991 0.668083 Mn\n0.497930 0.998936 0.999979 Mn\n0.833656 0.666806 0.666895 Mn\n0.000898 0.999491 0.002571 V\n0.166795 0.331286 0.332520 V\n0.665833 0.333541 0.333485 V\n0.148106 0.972074 0.613587 P\n0.186002 0.692748 0.049758 P\n0.518784 0.361747 0.721218 P\n0.480526 0.637470 0.280333 P\n0.813990 0.304147 0.947714 P\n0.852853 0.029619 0.387817 P\n0.093078 0.064364 0.819464 O\n0.120670 0.702727 0.489636 O\n0.116916 0.199023 0.536774 O\n0.080024 0.699581 0.035337 O\n0.237744 0.596289 0.843952 O\n0.252478 0.972349 0.629972 O\n0.212260 0.962619 0.174159 O\n0.215190 0.467789 0.129054 O\n0.414276 0.361329 0.699871 O\n0.427183 0.734560 0.486078 O\n0.451631 0.869133 0.208051 O\n0.545902 0.632154 0.843434 O\n0.453438 0.368195 0.157852 O\n0.550205 0.132249 0.792498 O\n0.574248 0.274004 0.514489 O\n0.586385 0.630688 0.297442 O\n0.784145 0.534582 0.876699 O\n0.786989 0.036076 0.823947 O\n0.747836 0.034566 0.368157 O\n0.759379 0.394731 0.154621 O\n0.919452 0.299195 0.968203 O\n0.883563 0.797942 0.457076 O\n0.880900 0.297841 0.509537 O\n0.907642 0.938028 0.180518 O\n0.047474 0.286665 0.216961 F\n0.373164 0.968638 0.892151 F\n0.283302 0.363091 0.434308 F\n0.705302 0.614224 0.542920 F\n0.628305 0.053070 0.123126 F\n0.961655 0.718563 0.789649 F\n",
"nsites": 48,
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"elements": [
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"Mn",
"V",
"P",
"O",
"F"
],
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"density": 3.1677596596193,
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"volume": 546.7945310629283,
"volume_molar": 6.860153401789889,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
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"energy": -359.78671047,
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},
{
"id": "mp-1200559",
"created_at": "2022-09-04T14:39:06.190910Z",
"structure_string": "Er8 Ni28\n1.0\n2.453582 -4.249729 0.000000\n2.453582 4.249729 0.000000\n0.000000 0.000000 24.003880\nEr Ni\n8 28\ndirect\n0.333333 0.666667 0.471121 Er\n0.666667 0.333333 0.528879 Er\n0.666667 0.333333 0.971121 Er\n0.333333 0.666667 0.028879 Er\n0.333333 0.666667 0.326962 Er\n0.666667 0.333333 0.673038 Er\n0.666667 0.333333 0.826962 Er\n0.333333 0.666667 0.173038 Er\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.833643 0.166357 0.250000 Ni\n0.833643 0.667286 0.250000 Ni\n0.332714 0.166357 0.250000 Ni\n0.166357 0.833643 0.750000 Ni\n0.166357 0.332714 0.750000 Ni\n0.667286 0.833643 0.750000 Ni\n0.832213 0.167787 0.415279 Ni\n0.832213 0.664426 0.415279 Ni\n0.335574 0.167787 0.415279 Ni\n0.167787 0.832213 0.584721 Ni\n0.167787 0.335574 0.584721 Ni\n0.664426 0.832213 0.584721 Ni\n0.167787 0.832213 0.915279 Ni\n0.167787 0.335574 0.915279 Ni\n0.664426 0.832213 0.915279 Ni\n0.832213 0.167787 0.084721 Ni\n0.832213 0.664426 0.084721 Ni\n0.335574 0.167787 0.084721 Ni\n0.000000 0.000000 0.332745 Ni\n0.000000 0.000000 0.667255 Ni\n0.000000 0.000000 0.832745 Ni\n0.000000 0.000000 0.167255 Ni\n0.333333 0.666667 0.666912 Ni\n0.666667 0.333333 0.333088 Ni\n0.666667 0.333333 0.166912 Ni\n0.333333 0.666667 0.833088 Ni\n",
"nsites": 36,
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"formula_full": "Er8 Ni28",
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{
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