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{
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{
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{
"id": "mp-1185264",
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"structure_string": "La3 Eu1\n1.0\n-2.656673 2.656673 5.365037\n2.656673 -2.656673 5.365037\n2.656673 2.656673 -5.365037\nLa Eu\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Eu\n",
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"formula_full": "La3 Eu1",
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{
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"structure_string": "Mn2 Cu1 Sb2 Pd1\n1.0\n7.252076 -2.185270 0.000000\n7.252076 2.185270 0.000000\n6.593588 0.000000 3.727278\nMn Cu Sb Pd\n2 1 2 1\ndirect\n0.750296 0.750296 0.750296 Mn\n0.249541 0.249541 0.249541 Mn\n0.124714 0.124714 0.124714 Cu\n0.001991 0.001991 0.001991 Sb\n0.498440 0.498440 0.498440 Sb\n0.625018 0.625018 0.625018 Pd\n",
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"formula_full": "Mn2 Cu1 Sb2 Pd1",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 160
},
{
"id": "mp-774712",
"created_at": "2022-09-04T14:47:16.672937Z",
"structure_string": "Li2 Cu2 S2\n1.0\n1.937133 -3.355213 0.000000\n1.937133 3.355213 0.000000\n0.000000 0.000000 6.853007\nLi Cu S\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
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"formula_full": "Li2 Cu2 S2",
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{
"id": "mp-1212261",
"created_at": "2022-09-04T14:47:16.676022Z",
"structure_string": "K4 Be4 Zn2 O12 F16\n1.0\n11.362166 0.000000 0.000000\n0.000000 5.850931 0.000000\n0.000000 2.313684 8.357329\nK Be Zn O F\n4 4 2 12 16\ndirect\n0.643111 0.862147 0.890314 K\n0.356889 0.137853 0.109686 K\n0.143111 0.137853 0.609686 K\n0.856889 0.862147 0.390314 K\n0.342700 0.756307 0.902572 Be\n0.657300 0.243693 0.097428 Be\n0.842700 0.243693 0.597428 Be\n0.157300 0.756307 0.402572 Be\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.380523 0.310616 0.631845 O\n0.619477 0.689384 0.368155 O\n0.880523 0.689384 0.868155 O\n0.119477 0.310616 0.131845 O\n0.119476 0.441344 0.848606 O\n0.880524 0.558656 0.151394 O\n0.619476 0.558656 0.651394 O\n0.380524 0.441344 0.348606 O\n0.441385 0.847768 0.519904 O\n0.558615 0.152232 0.480096 O\n0.941385 0.152232 0.980096 O\n0.058615 0.847768 0.019904 O\n0.298526 0.513926 0.879924 F\n0.701474 0.486074 0.120076 F\n0.798526 0.486074 0.620076 F\n0.201474 0.513926 0.379924 F\n0.080884 0.722575 0.552251 F\n0.919116 0.277425 0.447749 F\n0.580884 0.277425 0.947749 F\n0.419116 0.722575 0.052251 F\n0.430770 0.876465 0.757433 F\n0.569230 0.123535 0.242567 F\n0.930770 0.123535 0.742567 F\n0.069230 0.876465 0.257433 F\n0.239118 0.931955 0.897584 F\n0.760882 0.068045 0.102416 F\n0.739118 0.068045 0.602416 F\n0.260882 0.931955 0.397584 F\n",
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"formula_full": "K4 Be4 Zn2 O12 F16",
"formula_reduced": "K2Be2Zn(O3F4)2",
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"energy": -170.63771950999998,
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{
"id": "mp-1220513",
"created_at": "2022-09-04T14:47:16.677971Z",
"structure_string": "Nb2 Ag2 W2 O14\n1.0\n-3.662663 3.787420 5.285337\n3.662663 -3.787420 5.285337\n3.662663 3.787420 -5.285337\nNb Ag W O\n2 2 2 14\ndirect\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.074338 0.824338 0.250000 O\n0.925662 0.175662 0.750000 O\n0.442958 0.192958 0.250000 O\n0.818997 0.568997 0.250000 O\n0.441703 0.560008 0.256440 O\n0.803568 0.185264 0.243560 O\n0.441703 0.185264 0.881695 O\n0.803568 0.560008 0.618305 O\n0.557042 0.807042 0.750000 O\n0.181003 0.431003 0.750000 O\n0.558297 0.439992 0.743560 O\n0.196432 0.814736 0.756440 O\n0.558297 0.814736 0.118305 O\n0.196432 0.439992 0.381695 O\n",
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{
"id": "mp-1219324",
"created_at": "2022-09-04T14:47:16.646484Z",
"structure_string": "Sm4 Zr2 Co32\n1.0\n0.000000 -0.003037 -8.194273\n-8.387754 0.000000 0.000000\n-4.193877 7.262739 0.002670\nSm Zr Co\n4 2 32\ndirect\n0.265281 0.666576 0.666848 Sm\n0.734719 0.333424 0.333152 Sm\n0.746812 0.999853 0.000293 Sm\n0.253188 0.000147 0.999707 Sm\n0.113951 0.333303 0.333393 Zr\n0.886049 0.666697 0.666607 Zr\n0.748372 0.671841 0.368206 Co\n0.748386 0.368280 0.959837 Co\n0.748410 0.959830 0.671771 Co\n0.748410 0.368399 0.671771 Co\n0.748372 0.959953 0.368206 Co\n0.748386 0.671883 0.959837 Co\n0.251628 0.328159 0.631794 Co\n0.251614 0.631720 0.040163 Co\n0.251590 0.040170 0.328229 Co\n0.251590 0.631601 0.328229 Co\n0.251628 0.040047 0.631794 Co\n0.251614 0.328117 0.040163 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.485149 0.832756 0.832897 Co\n0.485335 0.832804 0.334391 Co\n0.485149 0.334347 0.832897 Co\n0.514851 0.167244 0.167103 Co\n0.514665 0.167196 0.665609 Co\n0.514851 0.665653 0.167103 Co\n0.976651 0.161813 0.161898 Co\n0.976813 0.161816 0.676369 Co\n0.976651 0.676289 0.161898 Co\n0.023349 0.838187 0.838102 Co\n0.023187 0.838184 0.323631 Co\n0.023349 0.323711 0.838102 Co\n0.593689 0.666637 0.666727 Co\n0.406311 0.333363 0.333273 Co\n",
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{
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"structure_string": "Sm2 Ge2 Pd2\n1.0\n2.225023 5.262077 0.000000\n-2.225023 5.262077 0.000000\n0.000000 4.872196 5.349290\nSm Ge Pd\n2 2 2\ndirect\n0.542921 0.542921 0.696330 Sm\n0.457079 0.457079 0.303670 Sm\n0.840644 0.840644 0.103428 Ge\n0.159356 0.159356 0.896572 Ge\n0.179795 0.179795 0.272543 Pd\n0.820205 0.820205 0.727457 Pd\n",
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{
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"created_at": "2022-09-04T14:47:16.788061Z",
"structure_string": "Li8 Mn2 V2 P6 O24\n1.0\n8.450986 0.000000 0.000000\n-4.147578 7.364797 0.000000\n-0.089746 -4.846976 7.904506\nLi Mn V P O\n8 2 2 6 24\ndirect\n0.599960 0.673981 0.136190 Li\n0.961643 0.268696 0.100761 Li\n0.190638 0.921896 0.144865 Li\n0.803034 0.259869 0.407048 Li\n0.212751 0.737630 0.587234 Li\n0.804230 0.075912 0.852298 Li\n0.036586 0.728578 0.902748 Li\n0.405272 0.334317 0.862985 Li\n0.317634 0.656237 0.033777 Mn\n0.710661 0.848645 0.437899 Mn\n0.289474 0.146964 0.559135 V\n0.683308 0.343137 0.965054 V\n0.791400 0.530581 0.251051 P\n0.212604 0.258766 0.249769 P\n0.506482 0.960715 0.241617 P\n0.488382 0.048228 0.758102 P\n0.801665 0.747535 0.750494 P\n0.196283 0.454288 0.748189 P\n0.740218 0.529899 0.106283 O\n0.318257 0.474936 0.196116 O\n0.956805 0.476398 0.201118 O\n0.347013 0.203752 0.101837 O\n0.693497 0.160793 0.099091 O\n0.986297 0.155384 0.275105 O\n0.590827 0.381260 0.419932 O\n0.198405 0.193773 0.412976 O\n0.345138 0.844455 0.189450 O\n0.617650 0.864647 0.251427 O\n0.395690 0.990302 0.413598 O\n0.884173 0.735828 0.260295 O\n0.114921 0.252892 0.724291 O\n0.617255 0.026989 0.589955 O\n0.386543 0.151432 0.735217 O\n0.642970 0.167314 0.819903 O\n0.807093 0.791888 0.591363 O\n0.379411 0.617250 0.585557 O\n0.036308 0.854833 0.717998 O\n0.299480 0.854181 0.899696 O\n0.674901 0.804797 0.897573 O\n0.014180 0.493598 0.813079 O\n0.693601 0.527736 0.818786 O\n0.247355 0.449685 0.890137 O\n",
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{
"id": "mp-1359489",
"created_at": "2022-09-04T14:47:16.793136Z",
"structure_string": "Bi12 O24\n1.0\n6.987192 0.000000 0.000000\n-3.478782 6.212750 0.000000\n-0.338774 -0.303022 16.581944\nBi O\n12 24\ndirect\n0.346433 0.669203 0.833797 Bi\n0.503556 0.004533 0.501765 Bi\n0.153411 0.805945 0.668396 Bi\n0.360172 0.209550 0.838410 Bi\n0.002040 0.000375 0.501005 Bi\n0.831845 0.667960 0.831031 Bi\n0.838215 0.186078 0.333258 Bi\n0.002217 0.500142 0.500305 Bi\n0.664723 0.330562 0.166194 Bi\n0.664562 0.833679 0.166342 Bi\n0.165227 0.332662 0.161911 Bi\n0.153633 0.825851 0.047708 Bi\n0.688778 0.383998 0.893361 O\n0.667252 0.815295 0.890347 O\n0.502427 0.505475 0.764260 O\n0.209021 0.380852 0.893899 O\n0.290624 0.672472 0.581523 O\n0.434447 0.927063 0.750359 O\n0.158661 0.794626 0.902620 O\n0.025576 0.547920 0.755510 O\n0.288054 0.084917 0.597158 O\n0.149128 0.796297 0.437509 O\n0.881305 0.671626 0.578341 O\n0.996108 0.927219 0.749143 O\n0.975909 0.052207 0.253222 O\n0.115248 0.325444 0.421086 O\n0.858232 0.204528 0.564301 O\n0.696806 0.913611 0.412534 O\n0.802622 0.175402 0.099086 O\n0.958813 0.445652 0.248179 O\n0.560110 0.054070 0.249216 O\n0.704900 0.323213 0.421353 O\n0.833176 0.641555 0.106521 O\n0.348080 0.157824 0.102933 O\n0.511112 0.488456 0.224430 O\n0.324279 0.677037 0.098086 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 6.670953329504559,
"density_atomic": 0.050012723049396204,
"volume": 719.8168346971186,
"volume_molar": 12.041217499899165,
"formula_full": "Bi12 O24",
"formula_reduced": "BiO2",
"formula_anonymous": "AB2",
"energy": -211.72753854,
"energy_per_atom": -5.8813205150000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.23953854,
"band_gap": 0.3538999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.555000Z",
"spacegroup": 1
},
{
"id": "mp-1209887",
"created_at": "2022-09-04T14:47:16.882560Z",
"structure_string": "Nb4 Fe4 Si4\n1.0\n3.682838 0.000000 0.000000\n0.000000 6.231309 0.000000\n0.000000 0.000000 7.132816\nNb Fe Si\n4 4 4\ndirect\n0.250000 0.524298 0.182051 Nb\n0.750000 0.475702 0.817949 Nb\n0.750000 0.975702 0.682051 Nb\n0.250000 0.024298 0.317949 Nb\n0.250000 0.640960 0.560256 Fe\n0.750000 0.359040 0.439744 Fe\n0.750000 0.859040 0.060256 Fe\n0.250000 0.140960 0.939744 Fe\n0.250000 0.771710 0.877810 Si\n0.750000 0.228290 0.122190 Si\n0.750000 0.728290 0.377810 Si\n0.250000 0.271710 0.622190 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"Si"
],
"chemical_system": "Fe-Nb-Si",
"density": 7.175613005873237,
"density_atomic": 0.07330917324868322,
"volume": 163.6902923361715,
"volume_molar": 8.214716512449785,
"formula_full": "Nb4 Fe4 Si4",
"formula_reduced": "NbFeSi",
"formula_anonymous": "ABC",
"energy": -102.95860971,
"energy_per_atom": -8.579884142500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.24260971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6384535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.187000Z",
"spacegroup": 62
}
]
}