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{
"id": "mp-1444146",
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"structure_string": "Rb2 Cl2 O8\n1.0\n3.868412 3.866537 0.000000\n-3.868412 3.866537 0.000000\n0.000000 0.046917 7.410687\nRb Cl O\n2 2 8\ndirect\n0.752539 0.247461 0.250000 Rb\n0.247461 0.752539 0.750000 Rb\n0.749358 0.250642 0.750000 Cl\n0.250642 0.749358 0.250000 Cl\n0.529745 0.249305 0.865556 O\n0.968008 0.249191 0.863187 O\n0.750809 0.031992 0.636813 O\n0.750695 0.470255 0.634444 O\n0.249305 0.529745 0.365556 O\n0.031992 0.750809 0.136813 O\n0.470255 0.750695 0.134444 O\n0.249191 0.968008 0.363187 O\n",
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{
"id": "mp-754078",
"created_at": "2022-09-04T14:40:59.582289Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n3.850457 3.456966 0.000000\n-3.850457 3.456966 0.000000\n0.000000 0.195078 6.947934\nLi Fe P O\n1 2 2 8\ndirect\n0.501046 0.498954 0.000000 Li\n0.992970 0.007030 0.000000 Fe\n0.516333 0.483667 0.500000 Fe\n0.491552 0.994226 0.247280 P\n0.005774 0.508448 0.752720 P\n0.561275 0.293312 0.244747 O\n0.132115 0.434026 0.565487 O\n0.638715 0.883552 0.069143 O\n0.195821 0.924711 0.208661 O\n0.075289 0.804179 0.791339 O\n0.116448 0.361285 0.930857 O\n0.565974 0.867885 0.434513 O\n0.706688 0.438725 0.755253 O\n",
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"volume": 184.96649454072872,
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"formula_full": "Li1 Fe2 P2 O8",
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"spacegroup": 5
},
{
"id": "mp-1101535",
"created_at": "2022-09-04T14:47:27.951212Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n-0.736367 6.706283 2.965671\n-0.283282 0.065443 8.380537\n10.443659 -0.394658 -0.405632\nLi Mn P O\n8 4 8 28\ndirect\n0.823951 0.565793 0.150281 Li\n0.824221 0.565803 0.650265 Li\n0.175751 0.434169 0.349762 Li\n0.176057 0.434224 0.849694 Li\n0.868581 0.992220 0.149787 Li\n0.868809 0.992163 0.649847 Li\n0.131176 0.007850 0.350143 Li\n0.131409 0.007734 0.850196 Li\n0.277608 0.720186 0.587869 Mn\n0.721979 0.279767 0.411898 Mn\n0.277987 0.720141 0.088116 Mn\n0.722379 0.279765 0.912161 Mn\n0.865236 0.823130 0.387941 P\n0.865223 0.823163 0.887981 P\n0.134774 0.176848 0.112029 P\n0.134751 0.176882 0.612033 P\n0.548961 0.701475 0.367977 P\n0.549024 0.701445 0.868029 P\n0.450953 0.298560 0.131951 P\n0.451083 0.298534 0.632049 P\n0.661369 0.211985 0.088734 O\n0.661477 0.211946 0.588800 O\n0.338498 0.788095 0.411125 O\n0.338673 0.788003 0.911330 O\n0.689536 0.546476 0.454246 O\n0.689781 0.546500 0.954327 O\n0.310235 0.453517 0.045703 O\n0.310460 0.453548 0.545755 O\n0.960336 0.796656 0.030366 O\n0.960299 0.796538 0.530338 O\n0.039628 0.203465 0.469642 O\n0.039800 0.203331 0.969624 O\n0.367545 0.145425 0.108726 O\n0.367512 0.145473 0.608686 O\n0.632490 0.854549 0.391324 O\n0.632460 0.854606 0.891282 O\n0.147433 0.004219 0.164800 O\n0.147490 0.004198 0.664763 O\n0.852497 0.995822 0.335216 O\n0.852586 0.995777 0.835211 O\n0.038836 0.332612 0.199609 O\n0.038844 0.332547 0.699715 O\n0.961164 0.667440 0.300289 O\n0.961112 0.667421 0.800369 O\n0.456794 0.342824 0.277323 O\n0.456896 0.342623 0.777432 O\n0.543223 0.657324 0.222588 O\n0.543119 0.657225 0.722662 O\n",
"nsites": 48,
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"elements": [
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"density": 2.7702127195780744,
"density_atomic": 0.08246356609859072,
"volume": 582.0752396593276,
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"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
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"energy": -361.6820119,
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"updated_at": "2021-11-28T01:38:08.128000Z",
"spacegroup": 2
},
{
"id": "mp-554758",
"created_at": "2022-09-04T14:46:12.543456Z",
"structure_string": "Si2 P4 O14\n1.0\n2.403198 -4.162461 0.000000\n2.403198 4.162461 0.000000\n0.000000 0.000000 12.106297\nSi P O\n2 4 14\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.880052 P\n0.666667 0.333333 0.119948 P\n0.666667 0.333333 0.380052 P\n0.333333 0.666667 0.619948 P\n0.925754 0.255572 0.086353 O\n0.744428 0.670182 0.086353 O\n0.074246 0.744428 0.586353 O\n0.255572 0.329818 0.913647 O\n0.333333 0.666667 0.750000 O\n0.670182 0.925754 0.586353 O\n0.744428 0.670182 0.413647 O\n0.670182 0.925754 0.913647 O\n0.329818 0.074246 0.086353 O\n0.255572 0.329818 0.586353 O\n0.925754 0.255572 0.413647 O\n0.329818 0.074246 0.413647 O\n0.074246 0.744428 0.913647 O\n0.666667 0.333333 0.250000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-P-Si",
"density": 2.7702016133235072,
"density_atomic": 0.08257506886630386,
"volume": 242.20385492359344,
"volume_molar": 7.292928534822494,
"formula_full": "Si2 P4 O14",
"formula_reduced": "SiP2O7",
"formula_anonymous": "AB2C7",
"energy": -157.34936237,
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"updated_at": "2021-11-28T01:37:20.597000Z",
"spacegroup": 176
},
{
"id": "mp-1233173",
"created_at": "2022-09-04T14:42:14.584008Z",
"structure_string": "Ca1 Mn2 P2 H4 O10\n1.0\n5.299755 -0.766949 -1.949633\n-1.315702 5.137347 -1.041060\n-0.592707 0.596198 8.655772\nCa Mn P H O\n1 2 2 4 10\ndirect\n0.028660 0.754982 0.128114 Ca\n0.955686 0.540910 0.554957 Mn\n0.512583 0.992914 0.978432 Mn\n0.434835 0.484447 0.197254 P\n0.566948 0.463687 0.756198 P\n0.875618 0.024858 0.327124 H\n0.068871 0.281385 0.281461 H\n0.134161 0.099443 0.705597 H\n0.941582 0.901060 0.775762 H\n0.354706 0.637444 0.053401 O\n0.281421 0.533122 0.303966 O\n0.669112 0.348344 0.917634 O\n0.664601 0.377134 0.627449 O\n0.759056 0.611235 0.313301 O\n0.343348 0.178789 0.124583 O\n0.242263 0.365087 0.661141 O\n0.695288 0.776568 0.837646 O\n0.091793 0.920974 0.738976 O\n0.904467 0.095117 0.234860 O\n",
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"formula_full": "Ca1 Mn2 P2 H4 O10",
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{
"id": "mp-6153",
"created_at": "2022-09-04T14:46:29.994740Z",
"structure_string": "Na12 Li12 V8 F48\n1.0\n-6.312706 6.312706 6.312706\n6.312706 -6.312706 6.312706\n6.312706 6.312706 -6.312706\nNa Li V F\n12 12 8 48\ndirect\n0.375000 0.125000 0.250000 Na\n0.750000 0.125000 0.375000 Na\n0.250000 0.375000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.375000 0.750000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.875000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.250000 0.875000 Na\n0.750000 0.625000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.625000 0.375000 0.250000 Li\n0.125000 0.875000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.250000 0.625000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.125000 0.750000 0.875000 Li\n0.375000 0.625000 0.750000 Li\n0.625000 0.750000 0.375000 Li\n0.875000 0.250000 0.125000 Li\n0.250000 0.125000 0.875000 Li\n0.750000 0.375000 0.625000 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.077649 0.882827 0.402241 F\n0.694822 0.675407 0.077649 F\n0.805178 0.882827 0.980585 F\n0.980585 0.805178 0.882827 F\n0.824593 0.519415 0.402241 F\n0.694822 0.519415 0.617173 F\n0.617173 0.422351 0.097759 F\n0.617173 0.694822 0.519415 F\n0.675407 0.077649 0.694822 F\n0.519415 0.617173 0.694822 F\n0.097759 0.980585 0.675407 F\n0.882827 0.402241 0.077649 F\n0.422351 0.097759 0.617173 F\n0.402241 0.824593 0.519415 F\n0.077649 0.694822 0.675407 F\n0.097759 0.617173 0.422351 F\n0.519415 0.402241 0.824593 F\n0.422351 0.824593 0.805178 F\n0.980585 0.675407 0.097759 F\n0.824593 0.805178 0.422351 F\n0.117173 0.019415 0.194822 F\n0.597759 0.922351 0.117173 F\n0.194822 0.577649 0.175407 F\n0.175407 0.194822 0.577649 F\n0.324593 0.902241 0.019415 F\n0.019415 0.324593 0.902241 F\n0.922351 0.117173 0.597759 F\n0.480585 0.597759 0.175407 F\n0.902241 0.382827 0.577649 F\n0.922351 0.305178 0.324593 F\n0.597759 0.175407 0.480585 F\n0.577649 0.902241 0.382827 F\n0.305178 0.324593 0.922351 F\n0.194822 0.117173 0.019415 F\n0.019415 0.194822 0.117173 F\n0.175407 0.480585 0.597759 F\n0.305178 0.480585 0.382827 F\n0.382827 0.577649 0.902241 F\n0.382827 0.305178 0.480585 F\n0.324593 0.922351 0.305178 F\n0.480585 0.382827 0.305178 F\n0.902241 0.019415 0.324593 F\n0.117173 0.597759 0.922351 F\n0.577649 0.175407 0.194822 F\n0.882827 0.980585 0.805178 F\n0.402241 0.077649 0.882827 F\n0.805178 0.422351 0.824593 F\n0.675407 0.097759 0.980585 F\n",
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"formula_full": "Na12 Li12 V8 F48",
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},
{
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"created_at": "2022-09-04T14:41:21.880469Z",
"structure_string": "La1 P3 H6 O12\n1.0\n6.941606 0.000000 0.000000\n-3.470803 6.011608 0.000000\n0.000000 0.000000 6.175105\nLa P H O\n1 3 6 12\ndirect\n0.666667 0.333333 0.000000 La\n0.057851 0.452695 0.500000 P\n0.394844 0.942149 0.500000 P\n0.547305 0.605156 0.500000 P\n0.714202 0.902160 0.874613 H\n0.187959 0.285798 0.874613 H\n0.097840 0.812041 0.874613 H\n0.714202 0.902160 0.125387 H\n0.187959 0.285798 0.125387 H\n0.097840 0.812041 0.125387 H\n0.281580 0.434000 0.500000 O\n0.152420 0.718420 0.500000 O\n0.566000 0.847580 0.500000 O\n0.942141 0.358191 0.710534 O\n0.416050 0.057859 0.710534 O\n0.641809 0.583950 0.710534 O\n0.942141 0.358191 0.289466 O\n0.416050 0.057859 0.289466 O\n0.641809 0.583950 0.289466 O\n0.715674 0.988063 0.000000 O\n0.272389 0.284326 0.000000 O\n0.011937 0.727611 0.000000 O\n",
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{
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}