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{
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{
"id": "mp-780299",
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"structure_string": "Fe10 O16 F4\n1.0\n4.656714 0.000000 0.000000\n0.130511 4.654899 0.000000\n0.106024 0.102041 15.068531\nFe O F\n10 16 4\ndirect\n0.996552 0.998592 0.002171 Fe\n0.002274 0.008606 0.205731 Fe\n0.018802 0.979272 0.400027 Fe\n0.989701 0.995774 0.594674 Fe\n0.986893 0.988588 0.797126 Fe\n0.471913 0.475510 0.099673 Fe\n0.489925 0.501873 0.503842 Fe\n0.496351 0.508650 0.296514 Fe\n0.518426 0.521402 0.700436 Fe\n0.522200 0.522993 0.900077 Fe\n0.812340 0.807241 0.302717 O\n0.809101 0.800785 0.495179 O\n0.813233 0.818286 0.695576 O\n0.817025 0.818352 0.902028 O\n0.300046 0.692601 0.000836 O\n0.296254 0.689907 0.196931 O\n0.319222 0.679646 0.400069 O\n0.305898 0.697998 0.603885 O\n0.313020 0.702869 0.798411 O\n0.690640 0.302983 0.001069 O\n0.684578 0.304812 0.199192 O\n0.691130 0.310996 0.601674 O\n0.700578 0.315101 0.798037 O\n0.175284 0.180361 0.101179 O\n0.190297 0.184672 0.498203 O\n0.197297 0.189414 0.305199 O\n0.791210 0.797723 0.102806 F\n0.699964 0.299025 0.400280 F\n0.202185 0.202890 0.897853 F\n0.197663 0.203078 0.698604 F\n",
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{
"id": "mp-782631",
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"structure_string": "Li6 Cr3 Fe6 O18\n1.0\n6.685277 0.000000 0.000000\n0.817231 6.642357 0.000000\n2.694153 2.373310 7.565100\nLi Cr Fe O\n6 3 6 18\ndirect\n0.663427 0.001070 0.832158 Li\n0.662162 0.335225 0.501530 Li\n0.000420 0.333159 0.169509 Li\n0.999580 0.666841 0.830491 Li\n0.336573 0.998930 0.167842 Li\n0.337838 0.664775 0.498470 Li\n0.000000 0.000000 0.000000 Cr\n0.999592 0.331638 0.666517 Cr\n0.000408 0.668362 0.333483 Cr\n0.333716 0.663393 0.999859 Fe\n0.332011 0.000667 0.665000 Fe\n0.332992 0.333763 0.333850 Fe\n0.667989 0.999333 0.335000 Fe\n0.666284 0.336607 0.000141 Fe\n0.667008 0.666237 0.666150 Fe\n0.677313 0.675934 0.435148 O\n0.688209 0.018020 0.076987 O\n0.686293 0.354739 0.743310 O\n0.018752 0.683786 0.082152 O\n0.011133 0.011455 0.766836 O\n0.353630 0.685480 0.743895 O\n0.988867 0.988545 0.233164 O\n0.981248 0.316214 0.917848 O\n0.311791 0.981980 0.923013 O\n0.020383 0.353776 0.413546 O\n0.350870 0.019641 0.410790 O\n0.341373 0.341844 0.103737 O\n0.979617 0.646224 0.586454 O\n0.322687 0.324066 0.564852 O\n0.313707 0.645261 0.256690 O\n0.649130 0.980359 0.589210 O\n0.646370 0.314520 0.256105 O\n0.658627 0.658156 0.896263 O\n",
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"formula_full": "Li6 Cr3 Fe6 O18",
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"spacegroup": 2
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{
"id": "mp-1201137",
"created_at": "2022-09-04T14:46:04.643377Z",
"structure_string": "Cr4 P4 O40\n1.0\n3.901046 4.617364 0.000000\n-3.901046 4.617364 0.000000\n0.000000 1.781069 24.060575\nCr P O\n4 4 40\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.809183 0.190817 0.750000 Cr\n0.190817 0.809183 0.250000 Cr\n0.582726 0.698781 0.615808 P\n0.301219 0.417274 0.884192 P\n0.417274 0.301219 0.384192 P\n0.698781 0.582726 0.115808 P\n0.204080 0.163895 0.520806 O\n0.836105 0.795920 0.979194 O\n0.795920 0.836105 0.479194 O\n0.163895 0.204080 0.020806 O\n0.873887 0.084458 0.567669 O\n0.915542 0.126113 0.932331 O\n0.126113 0.915542 0.432331 O\n0.084458 0.873887 0.067669 O\n0.909944 0.259713 0.460085 O\n0.740287 0.090056 0.039915 O\n0.090056 0.740287 0.539915 O\n0.259713 0.909944 0.960085 O\n0.821628 0.435981 0.777233 O\n0.564019 0.178372 0.722767 O\n0.178372 0.564019 0.222767 O\n0.435981 0.821628 0.277233 O\n0.196567 0.714789 0.733088 O\n0.285211 0.803433 0.766912 O\n0.803433 0.285211 0.266912 O\n0.714789 0.196567 0.233088 O\n0.020191 0.164002 0.702343 O\n0.835998 0.979809 0.797657 O\n0.979809 0.835998 0.297657 O\n0.164002 0.020191 0.202343 O\n0.456920 0.564920 0.660211 O\n0.435080 0.543080 0.839789 O\n0.543080 0.435080 0.339789 O\n0.564920 0.456920 0.160211 O\n0.582518 0.584697 0.560284 O\n0.415303 0.417482 0.939716 O\n0.417482 0.415303 0.439716 O\n0.584697 0.582518 0.060284 O\n0.823836 0.680145 0.636179 O\n0.319855 0.176164 0.863821 O\n0.176164 0.319855 0.363821 O\n0.680145 0.823836 0.136179 O\n0.475446 0.947422 0.608871 O\n0.052578 0.524554 0.891129 O\n0.524554 0.052578 0.391129 O\n0.947422 0.475446 0.108871 O\n",
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"formula_full": "Cr4 P4 O40",
"formula_reduced": "CrPO10",
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"energy": -274.06708948,
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{
"id": "mp-1110625",
"created_at": "2022-09-04T14:46:04.729846Z",
"structure_string": "Rb1 Na2 Cr1 F6\n1.0\n6.376777 0.000000 0.000000\n3.188388 5.522450 0.000000\n3.188388 1.840817 5.206616\nRb Na Cr F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Cr\n0.213442 0.786558 0.213442 F\n0.786558 0.786558 0.213442 F\n0.786558 0.213442 0.786558 F\n0.786558 0.213442 0.213442 F\n0.213442 0.786558 0.786558 F\n0.213442 0.213442 0.786558 F\n",
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"volume": 183.3532324460424,
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"formula_full": "Rb1 Na2 Cr1 F6",
"formula_reduced": "RbNa2CrF6",
"formula_anonymous": "ABC2D6",
"energy": -53.30825506,
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{
"id": "mp-1220835",
"created_at": "2022-09-04T14:46:04.751241Z",
"structure_string": "Nd4 Dy4 Fe56 C4\n1.0\n8.745358 0.000000 0.000000\n0.000000 8.745358 0.000000\n0.000000 0.000000 11.825089\nNd Dy Fe C\n4 4 56 4\ndirect\n0.243039 0.756961 0.500000 Nd\n0.756961 0.243039 0.500000 Nd\n0.256961 0.256961 0.000000 Nd\n0.743039 0.743039 0.000000 Nd\n0.646968 0.646968 0.500000 Dy\n0.353032 0.353032 0.500000 Dy\n0.853032 0.146968 0.000000 Dy\n0.146968 0.853032 0.000000 Dy\n0.500000 0.500000 0.108502 Fe\n0.000000 0.000000 0.608502 Fe\n0.500000 0.500000 0.891498 Fe\n0.000000 0.000000 0.391498 Fe\n0.141424 0.533912 0.323693 Fe\n0.858576 0.466088 0.323693 Fe\n0.358576 0.033912 0.823693 Fe\n0.641424 0.966088 0.823693 Fe\n0.858576 0.466088 0.676307 Fe\n0.141424 0.533912 0.676307 Fe\n0.641424 0.966088 0.176307 Fe\n0.358576 0.033912 0.176307 Fe\n0.533912 0.141424 0.323693 Fe\n0.466088 0.858576 0.323693 Fe\n0.033912 0.358576 0.823693 Fe\n0.966088 0.641424 0.823693 Fe\n0.466088 0.858576 0.676307 Fe\n0.533912 0.141424 0.676307 Fe\n0.966088 0.641424 0.176307 Fe\n0.033912 0.358576 0.176307 Fe\n0.935483 0.726390 0.378839 Fe\n0.064517 0.273610 0.378839 Fe\n0.564517 0.226390 0.878839 Fe\n0.435483 0.773610 0.878839 Fe\n0.064517 0.273610 0.621161 Fe\n0.935483 0.726390 0.621161 Fe\n0.435483 0.773610 0.121161 Fe\n0.564517 0.226390 0.121161 Fe\n0.726390 0.935483 0.378839 Fe\n0.273610 0.064517 0.378839 Fe\n0.226390 0.564517 0.878839 Fe\n0.773610 0.435483 0.878839 Fe\n0.273610 0.064517 0.621161 Fe\n0.726390 0.935483 0.621161 Fe\n0.773610 0.435483 0.121161 Fe\n0.226390 0.564517 0.121161 Fe\n0.185172 0.814828 0.252386 Fe\n0.814828 0.185172 0.252386 Fe\n0.314828 0.314828 0.752386 Fe\n0.685172 0.685172 0.752386 Fe\n0.814828 0.185172 0.747614 Fe\n0.185172 0.814828 0.747614 Fe\n0.685172 0.685172 0.247614 Fe\n0.314828 0.314828 0.247614 Fe\n0.403360 0.596640 0.295756 Fe\n0.596640 0.403360 0.295756 Fe\n0.096640 0.096640 0.795756 Fe\n0.903360 0.903360 0.795756 Fe\n0.596640 0.403360 0.704244 Fe\n0.403360 0.596640 0.704244 Fe\n0.903360 0.903360 0.204244 Fe\n0.096640 0.096640 0.204244 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.874051 0.874051 0.500000 C\n0.125949 0.125949 0.500000 C\n0.625949 0.374051 0.000000 C\n0.374051 0.625949 0.000000 C\n",
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{
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{
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{
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{
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"elements": [
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],
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"formula_full": "Sr1 Mg3",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:20.080000Z",
"spacegroup": 187
},
{
"id": "mp-1188535",
"created_at": "2022-09-04T14:46:05.812313Z",
"structure_string": "Y6 Ni1 I10\n1.0\n7.718135 0.000000 0.000000\n-2.482900 9.381686 0.000000\n-1.191390 -3.314742 9.070976\nY Ni I\n6 1 10\ndirect\n0.887719 0.960786 0.237987 Y\n0.112281 0.039214 0.762013 Y\n0.029309 0.718205 0.915450 Y\n0.970691 0.281795 0.084550 Y\n0.656336 0.877247 0.837133 Y\n0.343664 0.122753 0.162867 Y\n0.000000 0.000000 0.000000 Ni\n0.643357 0.545124 0.726033 I\n0.356643 0.454876 0.273967 I\n0.738346 0.910975 0.535344 I\n0.261654 0.089025 0.464656 I\n0.085658 0.372263 0.818583 I\n0.914342 0.627737 0.181417 I\n0.453175 0.815191 0.093117 I\n0.546825 0.184809 0.906883 I\n0.219945 0.739738 0.651354 I\n0.780055 0.260262 0.348646 I\n",
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"density": 4.70531395021998,
"density_atomic": 0.02588222686347234,
"volume": 656.8213813160006,
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"formula_full": "Y6 Ni1 I10",
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"updated_at": "2021-11-28T01:37:22.446000Z",
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},
{
"id": "mp-1111719",
"created_at": "2022-09-04T14:46:06.763945Z",
"structure_string": "Rb2 Bi1 Au1 Cl6\n1.0\n0.000000 5.433099 5.433099\n5.433099 0.000000 5.433099\n5.433099 5.433099 0.000000\nRb Bi Au Cl\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 Bi\n0.500000 0.500000 0.500000 Au\n0.749100 0.250900 0.250900 Cl\n0.250900 0.250900 0.749100 Cl\n0.250900 0.749100 0.749100 Cl\n0.250900 0.749100 0.250900 Cl\n0.749100 0.250900 0.749100 Cl\n0.749100 0.749100 0.250900 Cl\n",
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"elements": [
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"chemical_system": "Au-Bi-Cl-Rb",
"density": 4.087744081644799,
"density_atomic": 0.031176484953912207,
"volume": 320.754569181961,
"volume_molar": 19.316291650269275,
"formula_full": "Rb2 Bi1 Au1 Cl6",
"formula_reduced": "Rb2BiAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.66251022,
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"updated_at": "2021-11-28T01:37:25.325000Z",
"spacegroup": 225
}
]
}