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{
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{
"id": "mp-1027854",
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"structure_string": "Mg14 Zr1 Ga1\n1.0\n6.364392 -0.000000 0.000000\n-3.182196 5.511725 0.000000\n0.000000 0.000000 10.133289\nMg Zr Ga\n14 1 1\ndirect\n0.171709 0.835854 0.125000 Mg\n0.164928 0.832464 0.625000 Mg\n0.664146 0.328291 0.125000 Mg\n0.667536 0.335072 0.625000 Mg\n0.664146 0.835854 0.125000 Mg\n0.667536 0.832464 0.625000 Mg\n0.329071 0.170929 0.375849 Mg\n0.329071 0.170929 0.874151 Mg\n0.329071 0.658142 0.375849 Mg\n0.329071 0.658142 0.874151 Mg\n0.841858 0.170929 0.375849 Mg\n0.841858 0.170929 0.874151 Mg\n0.833333 0.666667 0.369768 Mg\n0.833333 0.666667 0.880232 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Ga\n",
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{
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"structure_string": "Ba1 P2 Pd2\n1.0\n4.311163 0.000000 0.000000\n0.000000 4.311163 0.000000\n0.000000 0.000000 5.728365\nBa P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.709606 P\n0.500000 0.500000 0.290394 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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},
{
"id": "mp-1100681",
"created_at": "2022-09-04T14:39:07.412816Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.879063 5.187253 0.000000\n-2.879063 5.187253 0.000000\n0.000000 3.819893 9.613068\nLi Mn Co O\n9 2 5 16\ndirect\n0.504908 0.504908 0.995187 Li\n0.007102 0.007102 0.991797 Li\n0.747562 0.247211 0.260017 Li\n0.247211 0.747562 0.260017 Li\n0.997790 0.997790 0.505121 Li\n0.497417 0.497417 0.509292 Li\n0.251889 0.747897 0.736484 Li\n0.747897 0.251889 0.736484 Li\n0.249992 0.249992 0.746924 Li\n0.999875 0.500832 0.996965 Mn\n0.500832 0.999875 0.996965 Mn\n0.248207 0.248207 0.258339 Co\n0.748757 0.748757 0.251075 Co\n0.501712 0.001310 0.507491 Co\n0.001310 0.501712 0.507491 Co\n0.752299 0.752299 0.749471 Co\n0.367046 0.367046 0.893704 O\n0.870339 0.870339 0.891304 O\n0.608138 0.097429 0.127651 O\n0.097429 0.608138 0.127651 O\n0.863947 0.863947 0.379705 O\n0.367393 0.367393 0.372131 O\n0.095736 0.628407 0.627744 O\n0.628407 0.095736 0.627744 O\n0.635493 0.635493 0.110543 O\n0.135182 0.135182 0.109645 O\n0.878660 0.393498 0.364264 O\n0.393498 0.878660 0.364264 O\n0.133077 0.133077 0.611628 O\n0.625470 0.625470 0.625247 O\n0.409186 0.886239 0.878827 O\n0.886239 0.409186 0.878827 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.181264738022913,
"density_atomic": 0.11144725330657627,
"volume": 287.13134734664425,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.38637842,
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"updated_at": "2021-11-28T01:34:30.216000Z",
"spacegroup": 8
},
{
"id": "mp-756286",
"created_at": "2022-09-04T14:39:07.410738Z",
"structure_string": "La3 Ce4 O12\n1.0\n1.927053 14.299639 0.000000\n-1.927053 14.299639 0.000000\n0.000000 1.065238 5.529730\nLa Ce O\n3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.427051 0.427051 0.526087 La\n0.572949 0.572949 0.473913 La\n0.151696 0.151696 0.835698 Ce\n0.285888 0.285888 0.714484 Ce\n0.848304 0.848304 0.164302 Ce\n0.714112 0.714112 0.285516 Ce\n0.635917 0.635917 0.107484 O\n0.513207 0.513207 0.238193 O\n0.350204 0.350204 0.396765 O\n0.216480 0.216480 0.528500 O\n0.649796 0.649796 0.603235 O\n0.074687 0.074687 0.707840 O\n0.925313 0.925313 0.292160 O\n0.486793 0.486793 0.761807 O\n0.783520 0.783520 0.471500 O\n0.213993 0.213993 0.030931 O\n0.786007 0.786007 0.969069 O\n0.364083 0.364083 0.892516 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ce-La-O",
"density": 6.370526078032913,
"density_atomic": 0.062344901884814244,
"volume": 304.7562739789627,
"volume_molar": 9.659395681023362,
"formula_full": "La3 Ce4 O12",
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"energy": -171.34428376,
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"spacegroup": 12
},
{
"id": "mp-569120",
"created_at": "2022-09-04T14:39:07.409159Z",
"structure_string": "Nd1 Pt3\n1.0\n4.208141 0.000000 0.000000\n0.000000 4.208141 0.000000\n0.000000 0.000000 4.208141\nNd Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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],
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"density": 16.255486527455492,
"density_atomic": 0.05367711209383505,
"volume": 74.51965733565257,
"volume_molar": 11.219196646556659,
"formula_full": "Nd1 Pt3",
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"energy": -26.37492536,
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{
"id": "mp-1173844",
"created_at": "2022-09-04T14:39:07.408535Z",
"structure_string": "Na7 La7 Th2 Ti18 O54\n1.0\n0.000000 3.868736 35.540784\n3.868358 0.000000 35.540784\n3.868358 3.868736 0.000000\nNa La Th Ti O\n7 7 2 18 54\ndirect\n0.029418 0.029418 0.970582 Na\n0.138666 0.138666 0.861334 Na\n0.694045 0.694045 0.305955 Na\n0.249765 0.249765 0.750235 Na\n0.805199 0.805199 0.194801 Na\n0.415422 0.415422 0.584578 Na\n0.972708 0.972708 0.027292 Na\n0.529984 0.529984 0.470016 La\n0.084029 0.084029 0.915971 La\n0.638326 0.638326 0.361674 La\n0.194277 0.194277 0.805723 La\n0.749781 0.749781 0.250219 La\n0.305793 0.305793 0.694207 La\n0.859421 0.859421 0.140579 La\n0.915127 0.915127 0.084873 Th\n0.473064 0.473064 0.526936 Th\n0.057098 0.057098 0.442902 Ti\n0.611120 0.611120 0.888880 Ti\n0.557098 0.557098 0.942902 Ti\n0.166358 0.166358 0.333642 Ti\n0.111120 0.111120 0.388880 Ti\n0.721859 0.721859 0.778141 Ti\n0.666358 0.666358 0.833642 Ti\n0.277384 0.277384 0.222616 Ti\n0.221859 0.221859 0.278141 Ti\n0.832716 0.832716 0.667284 Ti\n0.777384 0.777384 0.722616 Ti\n0.387453 0.387453 0.112547 Ti\n0.332716 0.332716 0.167284 Ti\n0.944211 0.944211 0.555789 Ti\n0.887453 0.887453 0.612547 Ti\n0.500811 0.500811 0.999189 Ti\n0.444211 0.444211 0.055789 Ti\n0.000811 0.000811 0.499189 Ti\n0.026917 0.026917 0.473083 O\n0.841561 0.268818 0.731182 O\n0.774101 0.334022 0.225899 O\n0.583330 0.583330 0.916670 O\n0.526917 0.526917 0.973083 O\n0.399510 0.825499 0.174501 O\n0.334022 0.774101 0.665978 O\n0.316264 0.905088 0.683736 O\n0.268818 0.841561 0.158439 O\n0.139078 0.139078 0.360922 O\n0.083330 0.083330 0.416670 O\n0.964673 0.370278 0.629722 O\n0.905088 0.316264 0.094912 O\n0.868524 0.463600 0.131476 O\n0.825499 0.399510 0.600490 O\n0.694575 0.694575 0.805425 O\n0.639078 0.639078 0.860922 O\n0.519519 0.926353 0.073647 O\n0.463600 0.868524 0.536400 O\n0.424836 0.018647 0.575164 O\n0.370278 0.964673 0.035327 O\n0.250116 0.250116 0.249884 O\n0.194575 0.194575 0.305425 O\n0.076659 0.480673 0.519327 O\n0.018647 0.424836 0.981353 O\n0.979277 0.575161 0.020723 O\n0.926353 0.519519 0.480481 O\n0.805602 0.805602 0.694398 O\n0.750116 0.750116 0.749884 O\n0.625508 0.042091 0.957909 O\n0.575161 0.979277 0.424839 O\n0.548014 0.117047 0.451986 O\n0.480673 0.076659 0.923341 O\n0.361608 0.361608 0.138392 O\n0.305602 0.305602 0.194398 O\n0.152907 0.629921 0.370079 O\n0.117047 0.548014 0.882953 O\n0.096696 0.683653 0.903304 O\n0.042091 0.625508 0.374492 O\n0.917456 0.917456 0.582544 O\n0.861608 0.861608 0.638392 O\n0.758877 0.127324 0.872676 O\n0.683653 0.096696 0.316347 O\n0.630039 0.262029 0.369961 O\n0.629921 0.152907 0.847093 O\n0.471664 0.471664 0.028336 O\n0.417456 0.417456 0.082544 O\n0.302111 0.695486 0.304514 O\n0.262029 0.630039 0.737971 O\n0.220806 0.775882 0.779194 O\n0.127324 0.758877 0.241123 O\n0.971664 0.971664 0.528336 O\n0.775882 0.220806 0.224118 O\n0.695486 0.302111 0.697889 O\n",
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{
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"structure_string": "Ag8 Te8 O24\n1.0\n7.062034 0.000000 0.000000\n0.000000 6.643623 0.000000\n0.000000 0.185155 13.520830\nAg Te O\n8 8 24\ndirect\n0.183927 0.493748 0.931310 Ag\n0.316073 0.493748 0.431310 Ag\n0.446894 0.529451 0.197760 Ag\n0.683927 0.506252 0.568690 Ag\n0.553106 0.470549 0.802240 Ag\n0.053106 0.529451 0.697760 Ag\n0.816073 0.506252 0.068690 Ag\n0.946894 0.470549 0.302240 Ag\n0.133961 0.996391 0.409506 Te\n0.840053 0.860142 0.859857 Te\n0.659947 0.860142 0.359857 Te\n0.366039 0.996391 0.909506 Te\n0.340053 0.139858 0.640143 Te\n0.633961 0.003609 0.090494 Te\n0.866039 0.003609 0.590494 Te\n0.159947 0.139858 0.140143 Te\n0.911936 0.154098 0.463027 O\n0.689589 0.828267 0.517257 O\n0.088064 0.845902 0.536973 O\n0.645624 0.577322 0.359267 O\n0.854376 0.577322 0.859267 O\n0.355332 0.187847 0.800713 O\n0.670796 0.188173 0.628525 O\n0.329204 0.811827 0.371475 O\n0.053205 0.172949 0.660284 O\n0.644668 0.812153 0.199287 O\n0.553205 0.827051 0.839716 O\n0.446795 0.172949 0.160284 O\n0.855332 0.812153 0.699287 O\n0.145624 0.422678 0.140733 O\n0.411936 0.845902 0.036973 O\n0.189589 0.171733 0.982743 O\n0.810411 0.828267 0.017257 O\n0.829204 0.188173 0.128525 O\n0.946795 0.827051 0.339716 O\n0.144668 0.187847 0.300713 O\n0.310411 0.171733 0.482743 O\n0.354376 0.422678 0.640733 O\n0.170796 0.811827 0.871475 O\n0.588064 0.154098 0.963027 O\n",
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{
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{
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{
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"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",
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"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1677596596193,
"density_atomic": 0.08778434544085789,
"volume": 546.7945310629283,
"volume_molar": 6.860153401789889,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -359.78671047,
"energy_per_atom": -7.495556468125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -330.42271047,
"band_gap": 0.0947,
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"updated_at": "2021-11-28T01:34:24.085000Z",
"spacegroup": 1
},
{
"id": "mp-1406655",
"created_at": "2022-09-04T14:39:07.399002Z",
"structure_string": "Mo2 F10\n1.0\n3.182230 4.534201 0.000000\n-3.182230 4.534201 0.000000\n0.000000 3.456300 7.205018\nMo F\n2 10\ndirect\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.073391 0.926609 0.750000 F\n0.926609 0.073391 0.250000 F\n0.202817 0.261856 0.882253 F\n0.738144 0.797183 0.617747 F\n0.713324 0.295139 0.553774 F\n0.704861 0.286676 0.946226 F\n0.286676 0.704861 0.446226 F\n0.295139 0.713324 0.053774 F\n0.261856 0.202817 0.382253 F\n0.797183 0.738144 0.117747 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"F"
],
"chemical_system": "F-Mo",
"density": 3.0497233959723418,
"density_atomic": 0.05771435496482952,
"volume": 207.92054259833046,
"volume_molar": 10.434389786856018,
"formula_full": "Mo2 F10",
"formula_reduced": "MoF5",
"formula_anonymous": "AB5",
"energy": -71.74796264,
"energy_per_atom": -5.978996886666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -60.72396264,
"band_gap": 2.0761,
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"is_magnetic": true,
"total_magnetization": 1.9998627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.966000Z",
"spacegroup": 15
},
{
"id": "mp-1047405",
"created_at": "2022-09-04T14:39:07.389209Z",
"structure_string": "Mg2 Te1 W1 O6\n1.0\n-5.608035 0.000000 0.000000\n1.672152 5.404686 0.000000\n-0.025714 -2.416739 -5.417464\nMg Te W O\n2 1 1 6\ndirect\n0.582502 0.102498 0.250786 Mg\n0.034402 0.742699 0.345152 Mg\n0.348525 0.396199 0.803587 Te\n0.043539 0.029088 0.007746 W\n0.403137 0.285738 0.078761 O\n0.803045 0.862672 0.177538 O\n0.913739 0.815955 0.686222 O\n0.927382 0.333600 0.193926 O\n0.236573 0.821447 0.065754 O\n0.380916 0.080282 0.528502 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Te",
"W",
"O"
],
"chemical_system": "Mg-O-Te-W",
"density": 4.611910942062716,
"density_atomic": 0.0609007699113157,
"volume": 164.2015366072071,
"volume_molar": 9.88844766456894,
"formula_full": "Mg2 Te1 W1 O6",
"formula_reduced": "Mg2TeWO6",
"formula_anonymous": "ABC2D6",
"energy": -70.41703136,
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"total_magnetization": 0.0002284,
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"updated_at": "2021-11-28T01:34:33.837000Z",
"spacegroup": 1
}
]
}